7d.mol Wcorina 06010716243D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 47 50 0 0 0 0 0 0 0 0999 V2000 -0.0163 1.3517 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4155 -0.4020 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 0.7911 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2657 1.8287 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1023 -1.6236 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4321 -1.6004 -0.0393 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0922 -0.4563 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4885 0.7122 -0.0281 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 -2.8238 -0.0261 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1736 -0.9071 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6311 3.2474 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0476 3.9276 -1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4999 5.2819 -1.2943 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1920 -0.7233 0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2840 -1.5670 0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3690 -2.5939 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3615 -2.7811 -0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2677 -1.9398 -0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5504 5.3423 1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8038 6.3481 0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2371 7.6583 0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4226 7.9644 1.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1699 6.9534 2.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7322 5.6448 1.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0722 3.9148 1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8512 9.2524 1.5231 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9073 1.9620 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1719 -0.4813 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4442 -2.8268 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9017 -3.6624 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7169 3.3429 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3755 3.3966 -2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0409 3.9100 -1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1682 5.7752 -2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1264 0.0776 1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0736 -1.4256 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2252 -3.2522 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4333 -3.5845 -1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4818 -2.0869 -1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1188 6.1092 0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 8.4435 0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0932 7.1891 2.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3137 4.8574 2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0172 3.8977 1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4175 3.3747 2.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5310 9.7355 2.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > (25) 65 > (25) C21H20N4O2 > (25) 360.4091 > (25) 7f > (25) PMID_11277535 > (25) 2001 > (25) ABL > (25) 2200 $$$$ 13k.mol Wcorina 06010716243D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 40 43 0 0 0 0 0 0 0 0999 V2000 -0.0163 1.3517 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4155 -0.4021 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 0.7911 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2656 1.8287 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1023 -1.6236 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4321 -1.6004 -0.0393 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0922 -0.4563 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4885 0.7122 -0.0278 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 -2.8238 -0.0261 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1736 -0.9071 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1904 -0.7229 0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2865 -1.5699 0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3696 -2.5990 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3609 -2.7824 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2678 -1.9400 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6311 3.2474 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0909 4.0262 -1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7957 5.1799 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 4.1181 0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2805 -1.3935 1.8543 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3808 -2.3036 1.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9073 1.9619 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1719 -0.4813 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4442 -2.8268 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9017 -3.6624 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1241 0.0777 1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2248 -3.2587 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4305 -3.5847 -1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -2.0857 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6927 3.4105 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8535 4.2646 -1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1958 3.5852 -1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6286 5.8724 -0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1506 5.6844 -0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2887 3.7023 1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1659 4.4307 1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8611 -2.2327 0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0196 -3.3204 1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1010 -2.0518 2.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > (36) 76 > (36) C17H18N4O > (36) 294.35102 > (36) 13i > (36) PMID_11277535 > (36) 2001 > (36) ABL > (36) 50 $$$$ 13g.mol Wcorina 06010716243D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 37 40 0 0 0 0 0 0 0 0999 V2000 -0.0163 1.3517 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4155 -0.4021 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 0.7911 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2656 1.8287 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1023 -1.6236 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4321 -1.6004 -0.0393 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0922 -0.4563 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4885 0.7122 -0.0278 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 -2.8238 -0.0261 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1736 -0.9071 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1904 -0.7229 0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2865 -1.5699 0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3696 -2.5990 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3609 -2.7824 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2678 -1.9400 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6311 3.2474 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0909 4.0262 -1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7957 5.1799 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 4.1181 0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2805 -1.3935 1.8543 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9073 1.9619 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1719 -0.4813 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4442 -2.8268 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9017 -3.6624 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1241 0.0777 1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2248 -3.2587 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4305 -3.5847 -1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -2.0857 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6927 3.4105 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8535 4.2646 -1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1958 3.5852 -1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6286 5.8724 -0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1506 5.6844 -0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2887 3.7023 1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1659 4.4307 1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9858 -0.8027 1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 16 2 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > (37) 77 > (37) C16H16N4O > (37) 280.32444 > (37) 13k > (37) PMID_11277535 > (37) 2001 > (37) ABL > (37) 5 $$$$ 13d.mol Wcorina 06010716243D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 40 43 0 0 0 0 0 0 0 0999 V2000 -0.0163 1.3517 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4155 -0.4020 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 0.7911 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2657 1.8287 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1023 -1.6236 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4321 -1.6004 -0.0393 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0922 -0.4563 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4885 0.7122 -0.0281 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 -2.8238 -0.0261 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1736 -0.9071 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1920 -0.7233 0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2840 -1.5670 0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3690 -2.5939 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3615 -2.7811 -0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2677 -1.9398 -0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6311 3.2474 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0503 3.9445 -1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 5.0453 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6127 5.3498 0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0139 3.9489 1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 6.2103 -1.5462 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9073 1.9620 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1719 -0.4813 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4442 -2.8268 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9017 -3.6624 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1264 0.0776 1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0736 -1.4256 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2252 -3.2522 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4333 -3.5845 -1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4818 -2.0869 -1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7158 3.3532 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8532 4.3894 -1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4966 3.2273 -1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9257 4.6793 -0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4776 6.0124 0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1811 5.7787 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1352 3.4058 1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7501 4.0373 2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3849 6.9347 -1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 13 14 2 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 15 16 2 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > (38) 78 > (38) C17H18N4O > (38) 294.35102 > (38) 13l > (38) PMID_11277535 > (38) 2001 > (38) ABL > (38) 40 $$$$ 13l.mol Wcorina 06010716243D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 37 40 0 0 0 0 0 0 0 0999 V2000 -0.0163 1.3517 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4155 -0.4020 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 0.7911 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2657 1.8287 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1023 -1.6236 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4321 -1.6004 -0.0393 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0922 -0.4563 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4885 0.7122 -0.0281 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 -2.8238 -0.0261 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1736 -0.9071 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1920 -0.7233 0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2840 -1.5670 0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3690 -2.5939 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3615 -2.7811 -0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2677 -1.9398 -0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6311 3.2474 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0906 4.0259 -1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7957 5.1798 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 4.1184 0.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8877 6.0878 -0.0758 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9073 1.9620 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1719 -0.4813 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4442 -2.8268 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9017 -3.6624 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1264 0.0776 1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0736 -1.4256 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2252 -3.2522 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4333 -3.5845 -1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4818 -2.0869 -1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6927 3.4105 0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8530 4.2641 -1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1954 3.5849 -1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1506 5.6843 -0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2884 3.7026 1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1665 4.4312 1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7082 6.8157 0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > (39) 79 > (39) C16H16N4O > (39) 280.32444 > (39) 13m > (39) PMID_11277535 > (39) 2001 > (39) ABL > (39) 390 $$$$ 13i.mol Wcorina 06010716243D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 44 47 0 0 0 0 0 0 0 0999 V2000 -0.0159 1.3515 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -0.0042 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4152 -0.4019 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1578 0.7912 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2656 1.8287 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1016 -1.6233 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4309 -1.5999 -0.1003 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0909 -0.4557 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 0.7126 -0.0780 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4136 -2.8236 -0.0531 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1729 -0.9074 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1708 -0.7281 0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2667 -1.5752 1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3684 -2.5995 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3783 -2.7781 -0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2858 -1.9355 -0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6311 3.2474 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1959 3.9993 -1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1328 4.2846 -0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6412 4.1362 0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2423 -1.4036 1.9482 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3435 -2.3135 1.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 5.6972 -0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9552 5.8286 -0.1770 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9066 1.9616 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 -0.4806 -0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4441 -2.8267 -0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9009 -3.6620 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0901 0.0688 1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2232 -3.2593 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4623 -3.5766 -1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5143 -2.0773 -1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6734 3.4152 0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7847 4.8943 -1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0899 3.3564 -2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8869 3.5127 -0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0873 3.6039 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0783 5.0687 1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8432 -2.2377 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9793 -3.3310 2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0479 -2.0658 2.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0154 6.4249 -0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7547 5.8756 -1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3565 6.7012 -0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > (40) 80 > (40) C18H20N4O2 > (40) 324.377 > (40) 13n > (40) PMID_11277535 > (40) 2001 > (40) ABL > (40) 40 $$$$ 13n.mol Wcorina 06010716243D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 51 54 0 0 0 0 0 0 0 0999 V2000 -0.0163 1.3517 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4155 -0.4021 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 0.7911 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2656 1.8287 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1023 -1.6236 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4321 -1.6004 -0.0393 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0922 -0.4563 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4885 0.7122 -0.0278 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 -2.8238 -0.0261 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1736 -0.9071 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1904 -0.7229 0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2865 -1.5699 0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3696 -2.5990 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3609 -2.7824 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2678 -1.9400 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6311 3.2474 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0909 4.0262 -1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7957 5.1799 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 4.1181 0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2805 -1.3935 1.8543 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3808 -2.3036 1.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9472 6.1373 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9815 5.9544 -0.6723 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8278 7.1969 0.7584 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9472 8.1277 0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5528 9.2321 1.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3409 8.6647 3.1988 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9073 1.9619 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1719 -0.4813 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4442 -2.8268 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9017 -3.6624 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1241 0.0777 1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2248 -3.2587 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4305 -3.5847 -1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -2.0857 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6927 3.4105 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8535 4.2646 -1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1958 3.5852 -1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1506 5.6844 -0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2887 3.7023 1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1659 4.4307 1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8611 -2.2327 0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0196 -3.3204 1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1010 -2.0518 2.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0006 7.3432 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8133 7.5902 1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1949 8.5710 -0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3511 9.9724 1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6353 9.7115 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0874 9.3089 3.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > (42) 82 > (42) C20H23N5O3 > (42) 381.42832 > (42) 13o > (42) PMID_11277535 > (42) 2001 > (42) ABL > (42) 230 $$$$ 13o.mol Wcorina 06010716243D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 52 55 0 0 0 0 0 0 0 0999 V2000 -0.0159 1.3515 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -0.0042 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4152 -0.4019 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1578 0.7912 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2656 1.8287 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1016 -1.6233 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4309 -1.5999 -0.1003 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0909 -0.4557 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 0.7126 -0.0780 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4136 -2.8236 -0.0531 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1729 -0.9074 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1708 -0.7281 0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2667 -1.5752 1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3684 -2.5995 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3783 -2.7781 -0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2858 -1.9355 -0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6311 3.2474 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1959 3.9993 -1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1328 4.2846 -0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6412 4.1362 0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2423 -1.4036 1.9482 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3435 -2.3135 1.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 5.6972 -0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9912 5.8323 -0.1599 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5385 7.1791 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9127 7.2811 0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7681 7.1494 1.7093 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9066 1.9616 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 -0.4806 -0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4441 -2.8267 -0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9009 -3.6620 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0901 0.0688 1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2232 -3.2593 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4623 -3.5766 -1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5143 -2.0773 -1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6734 3.4152 0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7847 4.8943 -1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0899 3.3564 -2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8869 3.5127 -0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0873 3.6039 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0783 5.0687 1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8432 -2.2377 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9793 -3.3310 2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0479 -2.0658 2.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0154 6.4249 -0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7547 5.8756 -1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6265 5.1263 -0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8669 7.9171 0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6370 7.3678 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3573 8.2491 0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5576 6.4863 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6015 7.2044 2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > (41) 81 > (41) C20H25N5O2 > (41) 367.4448 > (41) 13p > (41) PMID_11277535 > (41) 2001 > (41) ABL > (41) 420 $$$$ 7e.mol Wcorina 06010716243D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 51 54 0 0 0 0 0 0 0 0999 V2000 -0.0163 1.3517 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4155 -0.4021 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 0.7911 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2656 1.8287 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1023 -1.6236 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4321 -1.6004 -0.0393 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0922 -0.4563 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4885 0.7122 -0.0278 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 -2.8238 -0.0261 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1736 -0.9071 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6311 3.2474 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0479 3.9278 -1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5003 5.2822 -1.2934 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1904 -0.7229 0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2865 -1.5699 0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3696 -2.5990 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3609 -2.7824 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2678 -1.9400 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 5.3420 1.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8035 6.3479 0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2368 7.6580 0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4221 7.9640 1.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1693 6.9529 2.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7316 5.6443 1.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0718 3.9144 1.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8507 9.2521 1.5253 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0797 9.4931 2.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2805 -1.3935 1.8543 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9073 1.9619 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1719 -0.4813 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4442 -2.8268 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9017 -3.6624 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7168 3.3429 -0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 3.3971 -2.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0406 3.9103 -1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1688 5.7756 -2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1241 0.0777 1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2248 -3.2587 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4305 -3.5847 -1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -2.0857 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1189 6.1091 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6536 8.4434 0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0925 7.1885 2.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3129 4.8568 2.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0176 3.8974 1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4168 3.3742 2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9877 9.1629 3.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 8.9411 1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3057 10.5592 2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9858 -0.8027 1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > (26) 66 > (26) C22H22N4O3 > (26) 390.43508 > (26) 7g > (26) PMID_11277535 > (26) 2001 > (26) ABL > (26) 340 $$$$ 7g.mol Wcorina 06010716243D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 54 57 0 0 0 0 0 0 0 0999 V2000 -0.0163 1.3517 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4155 -0.4021 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 0.7911 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2656 1.8287 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1023 -1.6236 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4321 -1.6004 -0.0393 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0922 -0.4563 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4885 0.7122 -0.0278 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 -2.8238 -0.0261 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1736 -0.9071 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6311 3.2474 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0479 3.9278 -1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5003 5.2822 -1.2934 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1904 -0.7229 0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2865 -1.5699 0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3696 -2.5990 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3609 -2.7824 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2678 -1.9400 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 5.3420 1.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8035 6.3479 0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2368 7.6580 0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4221 7.9640 1.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1693 6.9529 2.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7316 5.6443 1.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0718 3.9144 1.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8507 9.2521 1.5253 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0797 9.4931 2.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2805 -1.3935 1.8543 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3808 -2.3036 1.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9073 1.9619 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1719 -0.4813 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4442 -2.8268 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9017 -3.6624 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7168 3.3429 -0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 3.3971 -2.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0406 3.9103 -1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1688 5.7756 -2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1241 0.0777 1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2248 -3.2587 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4305 -3.5847 -1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -2.0857 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1189 6.1091 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6536 8.4434 0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0925 7.1885 2.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3129 4.8568 2.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0176 3.8974 1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4168 3.3742 2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9877 9.1629 3.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 8.9411 1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3057 10.5592 2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8611 -2.2327 0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0196 -3.3204 1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1010 -2.0518 2.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > (27) 67 > (27) C23H24N4O3 > (27) 404.46166 > (27) 7h > (27) PMID_11277535 > (27) 2001 > (27) ABL > (27) 680 $$$$ 7h.mol Wcorina 06010716243D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 39 42 0 0 0 0 0 0 0 0999 V2000 -0.0163 1.3517 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4155 -0.4020 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 0.7911 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2657 1.8287 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1023 -1.6236 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4321 -1.6004 -0.0393 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0922 -0.4563 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4885 0.7122 -0.0281 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 -2.8238 -0.0261 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1736 -0.9071 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1920 -0.7233 0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2840 -1.5670 0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3690 -2.5939 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3615 -2.7811 -0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2677 -1.9398 -0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6311 3.2474 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0503 3.9445 -1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 5.0453 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6127 5.3498 0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0139 3.9489 1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9073 1.9620 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1719 -0.4813 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4442 -2.8268 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9017 -3.6624 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1264 0.0776 1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0736 -1.4256 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2252 -3.2522 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4333 -3.5845 -1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4818 -2.0869 -1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7158 3.3532 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8532 4.3894 -1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4966 3.2273 -1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1701 5.9339 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9257 4.6793 -0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4776 6.0124 0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1811 5.7787 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1352 3.4058 1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7501 4.0373 2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > (28) 68 > (28) C17H18N4 > (28) 278.35162 > (28) 13a > (28) PMID_11277535 > (28) 2001 > (28) ABL > (28) 140 $$$$ 13c.mol Wcorina 06010716243D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 43 46 0 0 0 0 0 0 0 0999 V2000 -0.0163 1.3514 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4153 -0.4023 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1587 0.7905 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 1.8285 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1016 -1.6242 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4314 -1.6014 -0.0393 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0921 -0.4576 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4890 0.7111 -0.0274 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4131 -2.8241 -0.0261 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1739 -0.9072 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1914 -0.7222 0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2840 -1.5641 0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3710 -2.5948 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3595 -2.7820 -0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2674 -1.9396 -0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6326 3.2471 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0518 3.9442 -1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1025 5.0454 -0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6150 5.3499 0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0159 3.9490 1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4487 -3.4229 0.0285 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4740 -4.4626 -0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9073 1.9617 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1718 -0.4832 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4431 -2.8267 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9003 -3.6628 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1240 0.0791 1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0725 -1.4214 1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4300 -3.5851 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4807 -2.0857 -1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7174 3.3526 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8547 4.3887 -1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4977 3.2271 -1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1722 5.9338 -1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 4.6797 -0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4801 6.0123 0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1785 5.7792 1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1371 3.4063 1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7522 4.0373 2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3858 -5.0487 -0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4487 -4.0227 -1.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6069 -5.1093 -0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > (29) 69 > (29) C18H20N4O > (29) 308.3776 > (29) 13b > (29) PMID_11277535 > (29) 2001 > (29) ABL > (29) 260 $$$$ 13a.mol Wcorina 06010716243D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 40 43 0 0 0 0 0 0 0 0999 V2000 -0.0163 1.3514 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4153 -0.4023 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1587 0.7905 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 1.8285 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1016 -1.6242 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4314 -1.6014 -0.0393 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0921 -0.4576 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4890 0.7111 -0.0274 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4131 -2.8241 -0.0261 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1739 -0.9072 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1914 -0.7222 0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2840 -1.5641 0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3710 -2.5948 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3595 -2.7820 -0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2674 -1.9396 -0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6326 3.2471 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0518 3.9442 -1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1025 5.0454 -0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6150 5.3499 0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0159 3.9490 1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4487 -3.4229 0.0285 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9073 1.9617 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1718 -0.4832 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4431 -2.8267 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9003 -3.6628 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1240 0.0791 1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0725 -1.4214 1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4300 -3.5851 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4807 -2.0857 -1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7174 3.3526 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8547 4.3887 -1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4977 3.2271 -1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1722 5.9338 -1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 4.6797 -0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4801 6.0123 0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1785 5.7792 1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1371 3.4063 1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7522 4.0373 2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1784 -3.1233 -0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 13 14 2 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > (30) 70 > (30) C17H18N4O > (30) 294.35102 > (30) 13c > (30) PMID_11277535 > (30) 2001 > (30) ABL > (30) 110 $$$$ 13e.mol Wcorina 06010716243D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 43 46 0 0 0 0 0 0 0 0999 V2000 -0.0163 1.3517 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4155 -0.4021 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 0.7911 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2656 1.8287 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1023 -1.6236 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4321 -1.6004 -0.0393 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0922 -0.4563 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4885 0.7122 -0.0278 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 -2.8238 -0.0261 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1736 -0.9071 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1904 -0.7229 0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2865 -1.5699 0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3696 -2.5990 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3609 -2.7824 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2678 -1.9400 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6311 3.2474 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0506 3.9448 -1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1007 5.0455 -0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 5.3496 0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0136 3.9486 1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2805 -1.3935 1.8543 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3808 -2.3036 1.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9073 1.9619 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1719 -0.4813 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4442 -2.8268 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9017 -3.6624 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1241 0.0777 1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2248 -3.2587 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4305 -3.5847 -1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -2.0857 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7158 3.3532 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8536 4.3898 -1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4971 3.2277 -1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1704 5.9342 -1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 4.6795 -0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4774 6.0122 0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1815 5.7783 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1348 3.4054 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7495 4.0368 2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1010 -2.0518 2.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8611 -2.2327 0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0196 -3.3204 1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 15 16 2 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > (31) 71 > (31) C18H20N4O > (31) 308.3776 > (31) 13d > (31) PMID_11277535 > (31) 2001 > (31) ABL > (31) 170 $$$$ 13b.mol Wcorina 06010716243D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 40 43 0 0 0 0 0 0 0 0999 V2000 -0.0163 1.3517 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4155 -0.4021 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 0.7911 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2656 1.8287 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1023 -1.6236 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4321 -1.6004 -0.0393 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0922 -0.4563 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4885 0.7122 -0.0278 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 -2.8238 -0.0261 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1736 -0.9071 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1904 -0.7229 0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2865 -1.5699 0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3696 -2.5990 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3609 -2.7824 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2678 -1.9400 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6311 3.2474 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0506 3.9448 -1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1007 5.0455 -0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 5.3496 0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0136 3.9486 1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2805 -1.3935 1.8543 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9073 1.9619 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1719 -0.4813 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4442 -2.8268 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9017 -3.6624 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1241 0.0777 1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2248 -3.2587 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4305 -3.5847 -1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -2.0857 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7158 3.3532 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8536 4.3898 -1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4971 3.2277 -1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1704 5.9342 -1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 4.6795 -0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4774 6.0122 0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1815 5.7783 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1348 3.4054 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7495 4.0368 2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9858 -0.8027 1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > (32) 72 > (32) C17H18N4O > (32) 294.35102 > (32) 13e > (32) PMID_11277535 > (32) 2001 > (32) ABL > (32) 10 $$$$ 13m.mol Wcorina 06010716243D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 36 39 0 0 0 0 0 0 0 0999 V2000 -0.0163 1.3517 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4155 -0.4020 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 0.7911 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2657 1.8287 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1023 -1.6236 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4321 -1.6004 -0.0393 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0922 -0.4563 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4885 0.7122 -0.0281 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 -2.8238 -0.0261 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1736 -0.9071 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1920 -0.7233 0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2840 -1.5670 0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3690 -2.5939 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3615 -2.7811 -0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2677 -1.9398 -0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6311 3.2474 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0906 4.0259 -1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7957 5.1798 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 4.1184 0.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9073 1.9620 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1719 -0.4813 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4442 -2.8268 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9017 -3.6624 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1264 0.0776 1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0736 -1.4256 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2252 -3.2522 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4333 -3.5845 -1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4818 -2.0869 -1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6927 3.4105 0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8530 4.2641 -1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1954 3.5849 -1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6286 5.8724 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1506 5.6843 -0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2884 3.7026 1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1665 4.4312 1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 13 14 2 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 16 2 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > (33) 73 > (33) C16H16N4 > (33) 264.32504 > (33) 13f > (33) PMID_11277535 > (33) 2001 > (33) ABL > (33) 90 $$$$ 13f.mol Wcorina 06010716243D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 37 40 0 0 0 0 0 0 0 0999 V2000 -0.0163 1.3514 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4153 -0.4023 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1587 0.7905 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 1.8285 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1016 -1.6242 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4314 -1.6014 -0.0393 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0921 -0.4576 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4890 0.7111 -0.0274 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4131 -2.8241 -0.0261 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1739 -0.9072 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1914 -0.7222 0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2840 -1.5641 0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3710 -2.5948 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3595 -2.7820 -0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2674 -1.9396 -0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6326 3.2471 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0921 4.0256 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7978 5.1797 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 4.1185 0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4487 -3.4229 0.0285 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9073 1.9617 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1718 -0.4832 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4431 -2.8267 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9003 -3.6628 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1240 0.0791 1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0725 -1.4214 1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4300 -3.5851 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4807 -2.0857 -1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6943 3.4099 0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8544 4.2634 -1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1966 3.5847 -1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6309 5.8720 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1484 5.6845 -0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2865 3.7031 1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1687 4.4313 1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1784 -3.1233 -0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 15 16 2 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > (35) 75 > (35) C16H16N4O > (35) 280.32444 > (35) 13h > (35) PMID_11277535 > (35) 2001 > (35) ABL > (35) 85 $$$$ Structure178 csChFnd70/04180816192D 63 66 0 0 0 0 0 0 0 0999 V2000 8.5685 9.5857 -1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5349 7.7900 -1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0284 6.8361 -1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6029 7.6672 -0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6250 9.4816 -0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0848 10.4234 -0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0712 6.7592 -0.6572 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5586 7.4976 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7009 9.2893 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2138 10.3160 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2988 12.0822 -0.0233 N 0 0 3 0 0 0 0 0 0 0 0 0 14.8552 12.9500 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7104 13.7213 1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2530 14.5800 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9401 14.6674 -0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0865 13.8988 -2.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5516 13.0351 -1.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3464 10.0608 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6518 10.6729 0.4636 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0783 10.5030 -1.1239 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0120 6.9822 -1.5241 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1983 12.3287 -0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2391 4.4762 -2.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3119 2.5381 -2.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4783 1.8562 -2.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4494 2.1845 -1.1508 N 0 0 3 0 0 0 0 0 0 0 0 0 2.3104 4.0411 -0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1092 4.7881 -0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7349 1.3895 -1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0620 5.1505 -1.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4834 12.0720 -3.6704 Cl 0 0 0 0 0 0 0 0 0 0 0 0 19.8723 15.7431 -1.2177 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18.0931 15.3370 2.1264 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3924 15.0709 3.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5862 15.8835 5.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9882 5.4529 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0982 11.8074 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7046 6.7094 -0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2790 12.7211 0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1744 13.6528 2.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6229 13.9692 -3.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7112 12.6109 0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0544 12.8659 -1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9210 12.9018 -1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6895 5.1478 -3.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0695 2.3122 -3.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9076 1.8726 -1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8896 2.5096 -3.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5241 0.4730 -2.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7272 4.6842 -1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 4.2447 0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6860 4.1580 0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0076 6.1698 -0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8745 0.0000 -1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6526 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0580 1.9263 -2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8960 4.8198 -2.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5645 4.5642 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1220 15.6684 3.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2778 13.6915 4.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7009 17.2630 4.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0518 15.6806 6.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8566 15.2862 5.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 37 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 38 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 41 1 0 0 0 0 17 31 1 0 0 0 0 18 19 3 0 0 0 0 20 22 1 0 0 0 0 21 30 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 23 30 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 M END > (99) 100 > (99) C26H28Cl2N4O3 > (99) 515.4382 > (99) abl100 > (99) abl-P100 > (99) 87 > (99) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (99) 2005 > (99) Abl > (99) 1 > (99) P > (99) TRAIN > (99) 1.413 $$$$ 4-phenylamino-3-quinolinecarbonitrile 10 csChFnd70/04180816192D 60 63 0 0 0 0 0 0 0 0999 V2000 4.4807 7.8218 3.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9782 6.8278 4.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5504 5.8863 4.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6223 5.9461 3.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5496 7.9050 1.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1394 6.9590 1.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0658 8.9241 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7516 7.9650 -1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9398 6.7501 6.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3556 7.7393 5.9695 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1670 7.0329 0.2191 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2000 8.9435 -1.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7797 9.9509 -2.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4463 10.7500 -3.9463 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5279 9.8684 0.2113 N 0 0 3 0 0 0 0 0 0 0 0 0 3.5310 11.6264 0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 14.2725 1.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9630 12.5349 0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0987 12.4647 1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0973 14.2072 1.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5289 15.1110 1.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 11.4862 0.4104 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5280 17.2941 2.3249 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6309 15.0310 1.9283 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2023 14.0694 1.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0207 4.9048 5.9363 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6372 3.9759 5.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9431 2.9527 7.5091 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9338 0.8761 9.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1107 2.2146 10.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5934 1.8349 7.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1779 4.2309 9.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4990 3.2499 10.6487 N 0 0 3 0 0 0 0 0 0 0 0 0 9.5509 4.4251 12.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2647 8.5381 3.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8311 5.2165 3.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6236 7.9821 -2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5438 7.2904 4.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6525 7.5626 7.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6620 9.1196 5.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4450 9.3124 -0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7480 14.9769 1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3177 11.7600 0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2413 12.9337 2.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2356 13.6385 0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3284 14.9024 1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5858 3.0714 4.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7034 4.9009 5.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8229 2.1098 7.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1380 0.1216 8.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8455 0.0000 9.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3347 1.5353 11.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2105 3.0789 10.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4103 0.8841 6.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7045 2.6730 7.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2866 5.0858 8.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9978 5.0160 9.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7079 5.2527 12.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3828 5.2412 12.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6001 3.6531 13.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 6 1 0 0 0 0 4 36 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 15 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 12 13 1 0 0 0 0 13 14 3 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 24 25 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 32 1 0 0 0 0 28 31 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 33 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > (100) 101 > (100) C25H26Cl2N4O3 > (100) 501.4114 > (100) abl101 > (100) abl-P101 > (100) 4-phenylamino-3-quinolinecarbonitrile 10 > (100) 7-Alkoxy-4-phenylamino-3-quinolinecar-bonitriles as dual inhibitors of Src and Abl kinases. J Med Chem. 47: 1599 -601 (2004) > (100) 2004 > (100) Abl > (100) 1 > (100) P > (100) TRAIN > (100) .005 $$$$ 4-phenylamino-3-quinolinecarbonitrile 21 csChFnd70/04180816192D 63 66 0 0 0 0 0 0 0 0999 V2000 5.1218 10.6105 2.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6031 9.5744 4.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1751 8.6283 4.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2633 8.7258 2.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2073 10.7326 1.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7972 9.7824 1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7404 11.7956 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4410 10.8665 -1.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5486 9.4590 5.7522 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9654 10.4552 5.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8406 9.8934 0.0046 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8906 11.8524 -1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4881 12.9055 -2.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1690 13.7411 -4.0857 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2029 12.7460 0.0309 N 0 0 3 0 0 0 0 0 0 0 0 0 4.2058 14.4902 0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6413 17.1250 1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6379 15.4009 0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7740 15.3137 0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7714 17.0441 1.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2024 17.9491 1.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6292 7.6049 5.6552 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2466 6.6735 5.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5330 5.6003 7.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 3.0622 8.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1240 4.1809 7.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3382 4.7315 7.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5851 3.5967 8.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2061 2.2591 8.8281 N 0 0 3 0 0 0 0 0 0 0 0 0 10.5056 1.0327 10.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3044 17.8540 1.9306 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2036 19.6381 2.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9332 14.5065 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9056 11.3299 2.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4719 7.9925 2.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3254 10.9125 -2.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2779 11.8409 5.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1623 10.0388 4.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2487 10.2456 6.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1207 12.2027 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4218 17.8309 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9938 14.6073 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2008 19.2976 2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2038 5.7993 4.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3187 7.6016 5.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4571 6.4578 8.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4025 3.8848 10.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4740 2.0386 9.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8393 4.7931 7.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1676 3.3558 6.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4323 3.9150 5.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3498 5.7370 7.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8617 2.9614 8.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5089 4.4169 9.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5219 0.0000 10.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8051 0.4567 10.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4122 1.7315 11.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5161 20.1253 2.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6122 20.4239 1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4059 19.7256 3.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 13.8876 1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 15.4704 -0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 13.5146 -0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 35 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 15 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 12 13 1 0 0 0 0 13 14 3 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 20 31 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 29 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > (101) 106 > (101) C26H30N4O3 > (101) 446.548 > (101) abl106 > (101) abl-P106 > (101) 4-phenylamino-3-quinolinecarbonitrile 21 > (101) 7-Alkoxy-4-phenylamino-3-quinolinecar-bonitriles as dual inhibitors of Src and Abl kinases. J Med Chem. 47: 1599 -601 (2004) > (101) 2004 > (101) Abl > (101) 1 > (101) P > (101) TRAIN > (101) .008 $$$$ 4-phenylamino-3-quinolinecarbonitrile 9 csChFnd70/04180816192D 60 63 0 0 0 0 0 0 0 0999 V2000 3.5010 8.5311 2.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6223 7.4708 3.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0519 6.3625 3.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3601 6.3220 2.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8170 8.5146 1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 7.4000 1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7241 9.5992 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4748 8.3675 -1.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3452 7.4899 4.9510 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9237 8.6480 4.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5273 7.3781 0.0564 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0879 9.5115 -1.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0657 10.5782 -3.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0482 11.4242 -4.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3370 10.7071 -0.6731 N 0 0 3 0 0 0 0 0 0 0 0 0 3.4401 12.4317 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0928 15.2076 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9900 13.5029 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9879 13.0742 0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0859 14.7842 1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6366 15.8510 0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0501 12.6992 -1.0356 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7603 17.9933 1.6837 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6004 15.4163 1.7530 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0780 14.2954 1.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1467 5.3177 5.3580 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6352 4.2180 5.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5140 3.1461 7.1649 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1948 3.2872 10.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6336 2.0649 10.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8553 0.9118 8.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3419 4.3659 8.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9888 2.0045 7.0774 N 0 0 3 0 0 0 0 0 0 0 0 0 5.0223 0.9391 5.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3922 9.3763 2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4561 5.4640 2.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5241 8.3024 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.5343 5.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4046 9.9776 4.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2823 8.3154 3.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2908 10.2892 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9657 16.0387 0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1143 12.2427 0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2929 13.8738 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2192 14.9923 2.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8486 13.1653 2.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6853 3.3490 4.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8068 5.0116 5.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6832 2.3611 7.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0156 4.1493 11.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3756 2.5269 10.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5548 1.2543 11.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4473 2.8268 10.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0322 0.1373 8.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7367 0.0527 8.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4835 5.1992 8.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1825 5.1639 8.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2583 0.2536 5.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9640 0.0000 5.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8700 1.7728 4.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 6 1 0 0 0 0 4 36 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 15 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 12 13 1 0 0 0 0 13 14 3 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 24 25 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 33 1 0 0 0 0 28 32 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 32 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 33 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > (102) 113 > (102) C25H26Cl2N4O3 > (102) 501.4114 > (102) abl113 > (102) abl-P113 > (102) 4-phenylamino-3-quinolinecarbonitrile 9 > (102) 7-Alkoxy-4-phenylamino-3-quinolinecar-bonitriles as dual inhibitors of Src and Abl kinases. J Med Chem. 47: 1599 -601 (2004) > (102) 2004 > (102) Abl > (102) 1 > (102) P > (102) TRAIN > (102) .056 $$$$ Structure359 csChFnd70/04180816192D 45 48 0 0 0 0 0 0 0 0999 V2000 4.2889 4.4417 0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2910 3.1150 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6646 2.3386 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0303 2.8904 0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0198 4.2176 1.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6513 4.9875 1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5528 2.4191 -0.9080 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1388 3.8030 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4157 2.1119 -0.0409 N 0 0 3 0 0 0 0 0 0 0 0 0 9.7775 2.9301 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0893 2.1591 -0.2995 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4216 2.9053 -0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4098 4.5333 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9893 5.2967 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7218 4.4618 -0.1653 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7864 2.1155 -0.5608 N 0 0 3 0 0 0 0 0 0 0 0 0 15.1340 2.8778 -0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1623 4.5669 -0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8059 5.3647 -0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3354 2.1589 -0.8069 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7778 0.4257 -0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6453 5.4046 -0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4799 5.7960 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8615 6.5770 0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4183 6.9712 -1.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5967 6.5867 -2.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2169 5.7999 -2.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1876 5.3185 -3.9255 Cl 0 0 0 0 0 0 0 0 0 0 0 0 16.7827 5.3028 2.3058 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2218 5.0493 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6697 1.3074 -1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0825 4.6474 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6466 6.0188 2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1296 3.8087 1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4370 4.9490 -0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.4827 -0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4211 0.9976 -0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9343 6.5411 -0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8029 6.6104 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6614 0.0100 -1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8546 0.0000 -0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8110 0.0099 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5083 6.8809 1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4991 7.5823 -1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0378 6.8979 -3.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 14 38 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 29 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 M END > (137) 156 > (137) C21H16Cl2N4OS > (137) 443.3496 > (137) abl156 > (137) abl-P156 > (137) PD173955 > (137) Characterization of Potent Inhibitors of the Bcr-Abl and the c-Kit Receptor Tyrosine Kinases CANCER RESEARCH 62, 4244-4255, August 1, 2002 > (137) 2002 > (137) Bcr-Abl > (137) 1 > (137) P > (137) TRAIN > (137) <0.002 $$$$ Structure95 csChFnd70/04180816192D 51 53 0 0 0 0 0 0 0 0999 V2000 5.4318 3.2012 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0773 3.9880 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3181 5.3853 -1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9349 6.0241 -1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2980 5.2220 -0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0195 3.8035 0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2364 7.3817 -2.2651 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7650 7.9509 -2.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0756 7.2437 -1.7160 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9174 5.8962 -0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1619 1.8274 1.6123 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 3.3652 0.0651 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5926 1.0816 2.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1817 4.2223 -0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2954 5.1712 -0.0165 N 0 0 3 0 0 0 0 0 0 0 0 0 11.8626 5.9407 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9826 7.6727 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5340 8.4355 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9701 7.4663 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8489 5.7327 -0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2971 4.9716 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6513 10.1320 -0.2291 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1246 11.0493 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4946 8.2149 -0.5025 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3575 8.5476 1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2533 4.7832 -0.5338 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0358 3.0098 -0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0344 9.3852 0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2676 5.9838 -1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0549 3.1881 1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9629 9.0457 -3.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2031 0.0000 3.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4709 0.6851 1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 1.9907 3.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.5974 -0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 5.5104 -0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4074 4.2127 -2.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1777 4.1285 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8665 8.4257 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2029 3.6245 -0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3952 12.3852 -0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3121 10.7479 -1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5020 10.7146 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6031 9.3757 1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5755 7.3769 1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4402 2.6195 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2499 2.6534 -1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2512 2.4035 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6925 9.6391 1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7888 8.5573 -0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8164 10.5562 -0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 30 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 10 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 26 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 25 28 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > (19) 17 > (19) C20H23N3O5 > (19) 385.4188 > (19) abl17 > (19) abl-P17 > (19) 2 > (19) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (19) 2005 > (19) Abl > (19) 1 > (19) P > (19) TRAIN > (19) .339 $$$$ Structure96 csChFnd70/04180816192D 57 59 0 0 0 0 0 0 0 0999 V2000 5.5794 3.2881 0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1879 4.0962 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4353 5.5316 -1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0960 6.1877 -1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4962 5.3639 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 3.9069 0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4057 7.5822 -2.3266 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9759 8.1669 -2.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3221 7.4404 -1.7626 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1596 6.0565 -0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3021 1.8770 1.6561 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5781 3.4566 0.0669 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7716 1.1110 2.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2138 4.3369 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5749 5.3118 -0.0170 N 0 0 3 0 0 0 0 0 0 0 0 0 12.1849 6.1020 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3080 7.8811 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9016 8.6646 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3766 7.6690 -0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2521 5.8885 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6583 5.1066 -0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0221 10.4071 -0.2353 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4539 11.3494 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9426 8.4380 -0.5162 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8289 8.7798 1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6947 4.9132 -0.5483 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4713 3.0914 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5514 9.6401 0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5003 10.0061 2.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2227 10.8664 1.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3563 6.1462 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2736 3.2746 1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1792 9.2914 -3.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3715 0.0000 3.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6738 0.7037 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3904 2.0448 3.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.6951 -0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1548 5.6601 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4456 4.3270 -2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4540 4.2406 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1616 8.6545 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5615 3.7228 -0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7319 12.7216 -0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6192 11.0397 -1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8143 11.0055 1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0540 9.6303 1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0528 7.5772 1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7198 2.4687 -0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8595 2.6906 0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6641 2.7254 -1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3263 8.7897 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3274 10.8428 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7255 10.8567 3.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7242 8.8035 3.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 22.9976 10.0160 1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9989 12.0692 1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8987 11.1273 3.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 32 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 26 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 25 28 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > (20) 18 > (20) C22H27N3O5 > (20) 413.4724 > (20) abl18 > (20) abl-P18 > (20) 3 > (20) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (20) 2005 > (20) Abl > (20) 1 > (20) P > (20) TRAIN > (20) .49 $$$$ Structure98 csChFnd70/04180816192D 57 59 0 0 0 0 0 0 0 0999 V2000 5.4683 3.2226 0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1045 4.0146 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3471 5.4215 -1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9746 6.0645 -1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3468 5.2571 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0665 3.8289 0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 7.4312 -2.2802 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8170 8.0042 -2.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1364 7.2922 -1.7275 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9771 5.9358 -0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1965 1.8396 1.6231 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5267 3.3877 0.0656 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6367 1.0889 2.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1896 4.2505 -0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3642 5.2059 -0.0166 N 0 0 3 0 0 0 0 0 0 0 0 0 11.9420 5.9805 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0628 7.7241 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6247 8.4920 -0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0703 7.5163 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9483 5.7712 -0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3863 5.0049 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7428 10.1998 -0.2306 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6051 8.2699 -0.5059 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3621 4.8152 -0.5374 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1432 3.0298 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4738 8.6049 1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7818 6.9504 1.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1619 9.4481 0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2058 11.1233 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4077 9.7750 2.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2894 6.0238 -1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1088 3.2094 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0163 9.1063 -3.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2446 0.0000 3.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5209 0.6897 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2432 2.0040 3.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4168 4.2408 -2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.6215 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1318 5.5473 -0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2458 4.1561 0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9393 8.4822 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2913 3.6487 -0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5436 2.6370 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3520 2.6711 -1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3668 2.4196 -0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5413 6.1168 1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4445 7.2060 3.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5793 6.3497 2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9423 10.6268 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8244 9.7037 1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9213 8.6146 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3878 10.8198 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5790 10.7863 1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4782 12.4681 -0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2051 9.1743 2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0703 10.0305 3.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1883 10.9536 1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 32 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 42 1 0 0 0 0 22 29 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > (21) 20 > (21) C22H27N3O5 > (21) 413.4724 > (21) abl20 > (21) abl-P20 > (21) 5 > (21) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (21) 2005 > (21) Abl > (21) 1 > (21) P > (21) TRAIN > (21) 2.692 $$$$ Structure99 csChFnd70/04180816192D 50 52 0 0 0 0 0 0 0 0999 V2000 1.5004 6.8919 5.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4514 5.4099 6.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8107 3.6729 6.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2301 3.3792 4.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2759 4.8839 3.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9050 6.6402 3.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5848 1.6964 3.7235 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9804 1.3798 2.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0569 2.7901 0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6990 4.5838 1.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1339 8.5954 6.2131 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0457 5.6909 8.5703 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2060 10.0483 4.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0172 4.1260 9.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7596 6.0087 0.0546 N 0 0 3 0 0 0 0 0 0 0 0 0 4.3941 6.9429 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4927 8.2760 -1.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1113 9.2021 -1.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6359 8.7961 -0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5361 7.4617 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9144 6.5420 0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2081 10.5072 -3.1807 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2266 9.7051 -1.1113 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0271 7.0636 1.5384 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8528 5.6162 2.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5087 11.3370 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5892 10.8532 -4.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4944 2.4019 -1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8414 2.0939 -2.6108 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7703 2.5404 7.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9387 7.7902 2.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2555 0.0000 1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5684 10.1233 4.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2174 9.7999 3.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8870 11.3300 5.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6759 4.5400 11.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.1641 9.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3539 3.4804 9.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6692 6.3621 -0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3081 8.5910 -2.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8366 5.5052 1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1579 5.3908 3.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8312 5.9779 3.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4360 4.3761 2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4851 11.0226 1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8246 11.9238 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4317 12.3093 -0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1732 9.6130 -4.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5071 11.2890 -3.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8527 11.9212 -5.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 28 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 41 1 0 0 0 0 22 27 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 3 0 0 0 0 M END > (22) 21 > (22) C21H21N3O5 > (22) 395.414 > (22) abl21 > (22) abl-P21 > (22) 6 > (22) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (22) 2005 > (22) Abl > (22) 1 > (22) P > (22) TRAIN > (22) .035 $$$$ Structure100 csChFnd70/04180816192D 53 55 0 0 0 0 0 0 0 0999 V2000 1.5394 7.0710 5.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4891 5.5505 6.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8577 3.7683 6.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2881 3.4670 4.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3351 5.0108 3.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9546 6.8127 3.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6520 1.7405 3.8202 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0579 1.4156 2.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1364 2.8627 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7692 4.7029 1.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1634 8.8187 6.3745 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 5.8388 8.7930 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2373 10.3093 5.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0437 4.2332 9.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8314 6.1647 0.0560 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5082 7.1233 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6094 8.4910 -1.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2701 9.4412 -1.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8343 9.0246 -0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7318 7.6555 0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0681 6.7119 0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3693 10.7802 -3.2633 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4663 9.9572 -1.1402 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2616 7.2471 1.5784 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0828 5.7622 2.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7557 11.6315 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7085 11.1351 -4.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5851 2.4643 -1.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9412 2.1484 -2.6787 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6507 12.4765 -0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8164 2.6064 7.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9891 7.9926 2.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3401 0.0000 1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6352 10.3863 4.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2230 10.0545 3.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9101 11.6243 5.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4151 3.5708 9.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6935 4.6580 11.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.2463 9.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7126 6.5274 -0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3940 8.8142 -2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9883 5.6483 1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4218 5.5309 3.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0346 6.1332 3.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6552 4.4898 2.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6507 12.6291 -0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7316 11.3089 1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2816 9.8628 -5.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 11.5822 -3.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9788 12.2308 -5.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8715 13.7538 0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7557 11.4788 -0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6748 12.7991 -2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 32 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 9 28 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 42 1 0 0 0 0 22 27 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 30 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 3 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > (23) 22 > (23) C22H23N3O5 > (23) 409.4408 > (23) abl22 > (23) abl-P22 > (23) 7 > (23) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (23) 2005 > (23) Abl > (23) 1 > (23) P > (23) TRAIN > (23) .063 $$$$ Structure101 csChFnd70/04180816192D 56 58 0 0 0 0 0 0 0 0999 V2000 2.5979 5.7883 4.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 3.9492 3.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7486 3.3920 2.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3926 4.6766 0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6531 6.5316 1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2604 7.0631 2.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8131 4.1594 -0.8898 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4702 5.3250 -2.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6914 7.1905 -1.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2929 7.8234 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1796 6.3081 5.8028 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6871 2.7029 5.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4131 8.2018 6.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4015 0.8502 4.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 9.6463 0.0900 N 0 0 3 0 0 0 0 0 0 0 0 0 3.1944 10.4612 -0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3863 12.3194 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0377 13.1275 -0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5017 12.0775 -0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3086 10.2177 -1.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6584 9.4104 -0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2253 14.9474 -0.2835 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 12.8706 -1.3315 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7404 9.1894 -1.6720 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4303 7.2948 -1.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3503 13.0492 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6645 15.9424 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3058 8.4338 -3.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 9.4204 -4.4753 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5495 11.3691 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5316 14.7221 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5577 1.9714 1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4597 8.4772 3.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0062 4.8405 -3.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8801 8.4303 7.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4087 8.7273 5.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1283 8.8924 5.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 0.4875 3.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7255 0.0000 5.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9921 0.6499 4.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5356 10.3624 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2485 13.1352 0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5084 7.9651 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6638 6.6437 -2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0372 6.7187 -0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3535 7.0766 -2.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5893 13.1907 1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9986 17.3743 0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5859 15.7451 -0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 15.4667 1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3105 11.2276 -0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4847 11.5052 1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7079 10.1773 0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6771 15.9190 -0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4668 14.8584 0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2924 14.5806 -1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 9 28 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 43 1 0 0 0 0 22 27 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 3 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > (24) 23 > (24) C23H25N3O5 > (24) 423.4676 > (24) abl23 > (24) abl-P23 > (24) 8 > (24) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (24) 2005 > (24) Abl > (24) 1 > (24) P > (24) TRAIN > (24) .11 $$$$ Structure9 csChFnd70/04180816192D 45 48 0 0 0 0 0 0 0 0999 V2000 8.6025 4.6258 0.1969 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6098 3.0931 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9095 2.3018 -0.2947 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2772 3.0279 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3163 4.6571 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9074 5.4421 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6297 2.2168 -0.6155 N 0 0 3 0 0 0 0 0 0 0 0 0 14.0135 2.9589 -0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0952 4.6484 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7514 5.4676 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6179 5.4637 -0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4945 5.6455 0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9133 6.4062 0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4656 6.9878 -0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6022 6.8119 -1.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1850 6.0471 -1.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1032 5.8277 -3.5819 Cl 0 0 0 0 0 0 0 0 0 0 0 0 15.8027 4.9177 2.6427 Cl 0 0 0 0 0 0 0 0 0 0 0 0 15.2034 2.2212 -0.9050 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5680 0.5264 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 2.2955 0.0114 N 0 0 3 0 0 0 0 0 0 0 0 0 5.8080 3.1158 0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6510 4.5776 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2640 5.3850 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0329 4.7398 0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1855 3.2844 1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5665 2.4681 0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8406 2.5857 2.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8901 1.6940 0.9616 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8909 6.6880 0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7876 6.7139 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5928 6.5478 1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5756 7.5820 -0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0398 7.2689 -3.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4195 0.2803 -2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6503 0.0000 -0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5885 0.0411 -0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2003 1.1662 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6123 5.0824 -1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1413 6.5219 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 5.3739 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6849 1.3317 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2879 1.8302 2.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1455 3.5162 2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2090 1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 19 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 42 1 0 0 0 0 28 29 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > (214) 244 > (214) C21H16Cl2N4O2 > (214) 427.289 > (214) abl244 > (214) abl-P244 > (214) PD166326 > (214) Inhibition of Wild-Type and Mutant Bcr-Abl by Pyrido-Pyrimidine-Type Small Molecule Kinase Inhibitors [CANCER RESEARCH 63, 6395?C6404, October 1, 2003] > (214) 2003 > (214) Abl > (214) 1 > (214) P > (214) TRAIN > (214) .0043 $$$$ Structure102 csChFnd70/04180816192D 46 48 0 0 0 0 0 0 0 0999 V2000 1.4597 5.6388 4.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 3.8134 3.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9484 3.2016 2.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3067 4.4156 0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2314 6.2570 1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8030 6.8454 2.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7161 3.8444 -0.9387 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0571 4.9438 -2.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0132 6.7909 -1.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5929 7.4777 -0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0373 6.2131 5.7444 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1854 2.6356 5.0542 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9867 8.0893 6.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 0.7935 4.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5352 9.2847 -0.0186 N 0 0 3 0 0 0 0 0 0 0 0 0 4.0660 10.1866 0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0516 12.0243 0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5680 12.9148 1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1027 11.9661 1.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1130 10.1326 1.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5978 9.2432 0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5935 12.8393 2.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1204 11.7816 2.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3924 7.9615 -3.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6931 8.8899 -4.5923 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5574 14.7144 1.3376 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9362 15.6015 0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0003 1.7925 1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7443 8.2492 3.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3807 4.4178 -3.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2873 8.6541 5.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.6787 5.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6342 8.3659 7.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3220 0.4989 3.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6123 0.4765 4.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9753 0.0000 5.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4333 9.9295 -0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8595 12.7584 0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3049 9.3972 1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6081 7.8140 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2129 12.6404 2.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8113 10.8597 3.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5019 11.0381 1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8860 15.1375 1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1090 17.0283 1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5771 15.3152 -0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 29 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 24 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 3 0 0 0 0 26 27 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > (25) 24 > (25) C20H19N3O4 > (25) 365.3878 > (25) abl24 > (25) abl-P24 > (25) 9 > (25) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (25) 2005 > (25) Abl > (25) 1 > (25) P > (25) TRAIN > (25) .955 $$$$ Structure16 csChFnd70/04180816192D 59 63 0 0 0 0 0 0 0 0999 V2000 2.6020 12.3846 0.0114 N 0 0 3 0 0 0 0 0 0 0 0 0 2.7674 10.7587 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4649 9.7757 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6278 8.1730 -0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0920 7.5448 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3937 8.5259 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2329 10.1289 -0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2515 5.9664 -0.9223 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 5.4004 -1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7403 3.6104 -1.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7617 3.2232 -2.8898 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 1.5411 -3.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2316 0.8325 -3.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1606 2.2977 -3.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0828 3.5757 -2.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0869 13.1526 2.1825 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9707 12.4391 1.4382 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7643 13.2196 0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6546 14.7703 0.8904 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7811 15.5735 1.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0552 14.7235 2.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7284 17.2222 1.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8949 17.9962 2.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1610 17.1685 3.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2460 15.5443 3.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3806 18.1323 1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4176 18.0442 4.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6337 17.8264 5.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8106 18.6406 6.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7731 19.6702 5.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5644 19.8916 4.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3924 19.0837 3.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1323 19.3631 1.2536 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4259 16.5358 6.7315 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 12.9268 -0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 10.2645 0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6150 7.4083 -0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5334 8.0359 -1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2464 10.8925 -0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1977 5.9512 -2.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6017 5.6931 -0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9320 3.1657 -1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2371 3.0670 -0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4122 1.4225 -4.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6497 0.9416 -2.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0740 0.0000 -4.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9956 0.2686 -2.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0630 2.6078 -4.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1043 -2.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8313 3.4889 -1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7838 4.7465 -3.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8478 19.2643 2.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2224 14.9139 3.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6766 18.4583 -0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3230 17.4022 1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1671 19.1948 1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9792 18.4731 7.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6913 20.3044 6.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3195 20.6975 3.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 25 2 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 32 2 0 0 0 0 28 29 2 0 0 0 0 28 34 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 M END > (217) 258 > (217) C26H25Cl2N5O > (217) 494.4224 > (217) abl258 > (217) abl-P258 > (217) TG100435 > (217) Metabolism and Pharmacokinetics of a Novel Src Kinase Inhibitor TG100435 ([7-(2,6-Dichloro-phenyl)-5-methyl-benzo[1,2,4]triazin-3-yl]-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-amine) Drug Metab Dispos. 200 > (217) 2007 > (217) Abl > (217) .0194 > (217) 1 > (217) P > (217) TEST $$$$ Structure103 csChFnd70/04180816192D 50 52 0 0 0 0 0 0 0 0999 V2000 2.8243 4.9636 -1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7707 3.1700 -1.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2336 2.2023 -1.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7969 3.0173 -0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8393 4.8295 -0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3303 5.7854 -0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2354 2.0957 -0.5067 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7117 2.8187 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8726 4.6072 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4168 5.6474 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3646 5.8943 -1.4092 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2585 2.3780 -1.6833 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5038 7.7168 -1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2868 0.5475 -1.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5207 7.4105 -0.0552 N 0 0 3 0 0 0 0 0 0 0 0 0 9.0983 8.2410 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8992 9.0301 1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4619 9.8523 0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2274 9.8871 -0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4253 9.0971 -2.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8658 8.2692 -1.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7622 10.6952 -0.9599 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7098 12.4595 -1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5051 5.3618 0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8002 5.9603 0.6991 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2458 10.6255 2.2302 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4691 10.4046 3.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7741 7.1942 -3.7791 Br 0 0 0 0 0 0 0 0 0 0 0 0 12.1737 9.1306 -3.7013 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4020 7.8174 -4.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1782 0.8210 -1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3592 7.1679 -0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8337 2.0201 0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2502 8.3017 -1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9543 8.0369 0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4132 8.2023 -2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1648 0.1659 -2.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7176 0.0000 -0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0805 -2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5002 8.0740 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3042 9.0035 2.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9528 12.5888 -2.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1246 13.2183 -0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0121 12.9171 -1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2522 11.0368 4.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1886 10.9700 3.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3745 9.0389 4.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4031 7.8275 -3.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7654 6.5706 -4.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9744 8.0523 -5.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 32 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 9 24 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 29 1 0 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 3 0 0 0 0 26 27 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 29 30 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > (26) 25 > (26) C21H20BrN3O5 > (26) 474.3101 > (26) abl25 > (26) abl-P25 > (26) 10 > (26) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (26) 2005 > (26) Abl > (26) 1 > (26) P > (26) TRAIN > (26) .17 $$$$ Structure104 csChFnd70/04180816192D 49 51 0 0 0 0 0 0 0 0999 V2000 2.8527 5.1554 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8269 3.3573 0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3452 2.4553 0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9575 3.3344 0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9789 5.1503 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4002 6.0446 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4634 2.4781 1.0529 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9819 3.2793 0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1123 5.0565 0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6074 6.0284 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3219 6.0208 -0.0416 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2703 2.5006 0.6796 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4354 7.8516 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3277 0.6694 1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6954 7.8071 -0.0182 N 0 0 3 0 0 0 0 0 0 0 0 0 9.2954 8.6889 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7568 9.9220 -1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3416 10.7954 -1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4688 10.4373 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0059 9.2032 1.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4176 8.3358 1.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0263 11.2945 0.4929 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0384 12.8970 1.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7939 12.0023 -2.2422 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5728 12.3039 -3.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1081 8.8522 2.9741 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5481 7.5690 4.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3063 1.0703 1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4081 7.4297 -0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1625 2.5345 1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3803 5.6791 0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1243 8.3804 -0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0608 8.5175 0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2077 8.0537 -1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1479 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0807 0.0000 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9460 0.4636 2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6479 8.4392 -0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8807 10.2001 -2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0574 7.3772 2.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3563 13.4434 1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1386 13.8234 0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6297 12.6464 2.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0933 13.2936 -4.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3576 11.0896 -4.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3363 12.7586 -3.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3253 7.9909 4.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3463 6.3224 3.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5458 7.4150 5.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 29 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 31 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 26 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > (27) 26 > (27) C20H22N2O5 > (27) 370.4042 > (27) abl26 > (27) abl-P26 > (27) 11 > (27) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (27) 2005 > (27) Abl > (27) 1 > (27) P > (27) TRAIN > (27) .2 $$$$ Structure286 csChFnd70/04180816192D 65 69 0 0 0 0 0 0 0 0999 V2000 4.8462 16.8847 2.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3982 17.4041 2.1024 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5887 16.5729 1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2870 15.2058 0.5252 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7728 14.6173 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4905 15.4463 1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1912 17.1475 1.4656 N 0 0 3 0 0 0 0 0 0 0 0 0 10.4824 16.2188 0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8425 17.0036 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1191 16.0866 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0478 14.3877 -0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6911 13.5952 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4099 14.5121 0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5156 17.8139 2.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8714 19.2487 3.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5858 20.0710 4.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0058 19.4527 4.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7075 18.0948 3.5259 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8891 17.2747 2.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6199 11.8751 0.1993 N 0 0 3 0 0 0 0 0 0 0 0 0 13.0043 10.9905 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9119 9.1796 0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3288 11.6819 0.5159 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3433 8.2595 0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2485 6.5698 0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7389 5.7868 0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3154 6.6913 0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3922 8.3824 0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6447 3.9405 1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4279 3.4918 2.7610 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0400 1.7332 2.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9206 1.2959 4.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6461 2.3166 5.5410 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0341 4.0753 5.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1534 4.5126 3.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4293 1.8680 7.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5410 13.5021 -0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2437 14.9924 1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4172 18.1940 1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9020 18.3317 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1748 16.6995 -1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0476 13.6746 -1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3544 13.8991 1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1176 19.7038 3.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 21.1834 5.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 20.0911 4.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5964 16.1678 2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5743 11.3190 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5225 8.8693 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3550 5.8565 1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1411 6.0724 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2803 9.0869 0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6035 3.4843 0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7787 3.3941 0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8684 1.4723 2.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0091 1.0028 2.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5978 0.0000 4.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1023 1.5252 5.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0649 4.8057 5.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2056 4.3361 5.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4762 5.8085 3.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9718 4.2833 2.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5857 2.0486 7.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4794 2.6421 7.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0620 0.5803 7.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 10 11 2 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 22 28 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 M END > (229) 272 > (229) C28H29N7O > (229) 479.5834 > (229) abl272 > (229) abl-P272 > (229) 1 > (229) POTENT AND SELECTIVE INHIBITORS OF THE ABL-KINASE: PHENYLAMINOPYRIMIDINE (PAP) DERIVATIVES Bioorganic & Medicinal Chemistry Letters, Vol. 7, No. 2, pp. 187-192, 1997 > (229) 1997 > (229) v-Abl-K > (229) 1 > (229) P > (229) TRAIN > (229) .038 $$$$ Structure289 csChFnd70/04180816192D 50 52 0 0 0 0 0 0 0 0999 V2000 6.0454 3.8343 -2.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0378 2.1949 -2.6020 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9322 1.3437 -1.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 2.1449 -0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6815 3.8676 -0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8700 4.7336 -1.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8802 6.5795 -1.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7576 7.4375 -0.8751 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7647 9.0852 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8769 9.9374 -1.7636 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0299 9.1661 -2.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0734 7.4446 -2.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5785 9.9406 0.0205 N 0 0 3 0 0 0 0 0 0 0 0 0 2.6489 11.6761 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1895 12.5956 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2581 14.3107 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 15.1168 0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2410 14.2046 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1771 12.4819 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7787 15.0222 0.2036 N 0 0 3 0 0 0 0 0 0 0 0 0 6.0044 16.4038 1.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6972 17.2076 1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8453 17.0003 1.8896 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6135 18.7430 2.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3320 19.5589 2.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2484 21.0944 3.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9669 21.9104 3.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9741 4.4874 -3.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9699 0.0000 -1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8265 1.4345 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7523 4.5255 -0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9304 9.8731 -3.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0012 6.7846 -3.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6992 9.3354 0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 11.9691 0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1219 15.0227 0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8262 16.4575 0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3133 11.7700 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6823 14.5947 -0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5919 16.3233 1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0863 17.5794 -0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7187 19.6273 1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2244 18.3712 3.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2268 18.6748 2.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7212 19.9308 1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3535 21.9786 3.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8593 20.7227 4.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8617 21.0262 4.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3560 22.2821 2.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9073 23.0042 4.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > (231) 276 > (231) C21H23N5O > (231) 361.4456 > (231) abl276 > (231) abl-P276 > (231) 5 > (231) POTENT AND SELECTIVE INHIBITORS OF THE ABL-KINASE: PHENYLAMINOPYRIMIDINE (PAP) DERIVATIVES Bioorganic & Medicinal Chemistry Letters, Vol. 7, No. 2, pp. 187-192, 1997 > (231) 1997 > (231) v-Abl-K > (231) 1 > (231) P > (231) TRAIN > (231) .2 $$$$ Structure293 csChFnd70/04180816192D 46 49 0 0 0 0 0 0 0 0999 V2000 5.8408 3.7215 -2.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8317 2.1300 -2.5540 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7640 1.3046 -1.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6007 2.0835 -0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5602 3.7560 -0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7076 4.5959 -1.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7194 6.3880 -1.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 7.2220 -0.8579 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6459 8.8217 -0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7196 9.6483 -1.7288 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8312 8.8985 -2.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8715 7.2270 -2.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5025 9.6534 0.0217 N 0 0 3 0 0 0 0 0 0 0 0 0 2.5717 11.3385 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1551 12.2322 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2225 13.8976 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6974 14.6794 0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1189 13.7926 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0559 12.1198 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6117 14.5852 0.1964 N 0 0 3 0 0 0 0 0 0 0 0 0 5.8306 15.9266 1.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4376 16.6897 1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7021 16.5073 1.8351 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6721 18.0876 2.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1946 18.7952 2.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4654 18.1254 1.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2376 16.7454 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7400 16.0229 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0456 18.9404 3.1884 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7378 4.3549 -3.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7988 0.0000 -1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7327 1.3945 -0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6646 4.3955 -0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7005 9.5841 -3.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7658 6.5854 -3.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6540 9.0664 0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 11.6246 0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1195 14.5898 0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7460 15.9814 0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1588 11.4279 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4893 14.1694 -0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3824 19.8705 2.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6457 18.6798 1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2411 16.2313 -0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5699 14.9482 -0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1266 18.1890 4.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 22 28 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 25 26 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 27 28 2 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 M END > (234) 279 > (234) C22H17N5OS > (234) 399.4692 > (234) abl279 > (234) abl-P279 > (234) 8 > (234) POTENT AND SELECTIVE INHIBITORS OF THE ABL-KINASE: PHENYLAMINOPYRIMIDINE (PAP) DERIVATIVES Bioorganic & Medicinal Chemistry Letters, Vol. 7, No. 2, pp. 187-192, 1997 > (234) 1997 > (234) v-Abl-K > (234) 1 > (234) P > (234) TRAIN > (234) .3 $$$$ Structure105 csChFnd70/04180816192D 49 51 0 0 0 0 0 0 0 0999 V2000 2.7968 5.1075 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8214 3.2901 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3671 2.3997 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9377 3.3176 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9012 5.1534 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3068 6.0292 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4564 2.4728 -0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9401 3.2944 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0231 5.1135 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4831 6.0739 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2538 5.9597 0.0245 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3028 2.3985 0.0123 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3156 7.8110 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4131 0.5495 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5101 7.8280 -0.0184 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5094 8.6630 -1.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5364 10.4600 -1.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5352 11.3131 -3.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5075 10.3672 -4.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4810 8.5667 -4.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4891 7.7169 -3.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5057 11.2033 -6.2919 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1549 11.5776 -7.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5605 13.0750 -3.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5876 13.9635 -1.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4538 7.6388 -6.1811 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4275 5.7930 -6.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6663 5.9768 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9698 6.6618 -0.0636 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3713 0.9997 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2749 7.4288 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1295 2.5563 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.3262 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0025 8.2532 1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9916 8.2658 -1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0951 0.1252 -1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1170 0.1129 1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1114 0.0000 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5579 11.1948 -0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4690 6.3177 -3.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8971 12.4029 -6.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8574 10.3714 -7.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9685 12.2440 -8.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4352 13.6220 -0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7422 13.5882 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6061 15.3582 -1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5810 5.3617 -5.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2740 5.3963 -5.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4074 5.2131 -7.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 28 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 26 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 3 0 0 0 0 M END > (28) 27 > (28) C21H20N2O6 > (28) 396.3988 > (28) abl27 > (28) abl-P27 > (28) 12 > (28) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (28) 2005 > (28) Abl > (28) 1 > (28) P > (28) TRAIN > (28) .288 $$$$ Structure294 csChFnd70/04180816192D 54 57 0 0 0 0 0 0 0 0999 V2000 1.0494 7.4050 0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0504 5.8584 0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3568 5.0725 0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6976 5.8291 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7114 7.4002 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3729 8.1911 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3741 9.8450 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6396 10.6031 0.1899 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6423 12.0820 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4009 12.8595 0.4278 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1023 12.1806 0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0449 10.6367 0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9779 12.8366 0.0027 N 0 0 3 0 0 0 0 0 0 0 0 0 4.9857 14.3950 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1872 15.2074 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1946 16.7473 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0081 17.4834 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 16.6774 -0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7955 15.1323 -0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1452 5.3666 -0.1383 N 0 0 3 0 0 0 0 0 0 0 0 0 6.0622 6.5809 -0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2635 7.8438 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6295 3.8062 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4039 3.2440 -1.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9097 1.6144 -1.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6931 1.0746 -3.4831 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 17.4031 -1.5240 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 18.9959 -1.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8308 19.5781 -0.1492 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9874 19.4120 -2.4189 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3218 19.6095 -2.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0593 19.1934 -1.5334 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 21.1688 -2.4268 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0158 8.0031 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0154 5.2593 0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3382 3.8659 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0978 12.8259 0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 10.0553 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9076 12.2838 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1158 14.6348 0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1294 17.3771 0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0171 18.6871 -0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8600 14.5035 -1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2519 6.5327 -0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6877 8.9723 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 3.7265 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9716 3.1255 0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2251 3.3237 -2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0618 3.9248 -2.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0885 1.5348 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2518 0.9338 -1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2342 1.7317 -4.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0191 0.0000 -3.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2393 19.1559 -3.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 35 1 0 0 0 0 3 4 2 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 17 2 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 27 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 54 1 0 0 0 0 M END > (235) 280 > (235) C23H21F4N5O > (235) 459.4454 > (235) abl280 > (235) abl-P280 > (235) 9 > (235) POTENT AND SELECTIVE INHIBITORS OF THE ABL-KINASE: PHENYLAMINOPYRIMIDINE (PAP) DERIVATIVES Bioorganic & Medicinal Chemistry Letters, Vol. 7, No. 2, pp. 187-192, 1997 > (235) 1997 > (235) v-Abl-K > (235) 1 > (235) P > (235) TRAIN > (235) .35 $$$$ Structure295 csChFnd70/04180816192D 43 46 0 0 0 0 0 0 0 0999 V2000 6.8233 7.5481 0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8317 6.1405 0.1795 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0470 5.4242 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2892 6.0698 0.3608 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3618 7.4664 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1209 8.2581 0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0191 3.9616 -0.0211 N 0 0 3 0 0 0 0 0 0 0 0 0 9.2947 3.2029 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3924 1.8227 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6532 1.0730 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8196 1.6937 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7283 3.0727 -0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4637 3.8257 -0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8952 10.1201 0.4708 N 0 0 3 0 0 0 0 0 0 0 0 0 5.3025 9.7748 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4658 8.3480 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0275 7.7530 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4999 6.3835 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0654 6.1758 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1305 7.3193 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6308 8.6811 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0869 8.9151 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8765 3.6818 -1.5666 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1433 2.8415 -1.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5957 2.4737 -0.2860 F 0 0 0 0 0 0 0 0 0 0 0 0 13.8623 1.6022 -2.4375 F 0 0 0 0 0 0 0 0 0 0 0 0 15.3118 3.6994 -2.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5929 4.9388 -1.6246 F 0 0 0 0 0 0 0 0 0 0 0 0 16.5519 2.8768 -2.4935 F 0 0 0 0 0 0 0 0 0 0 0 0 10.3806 7.9806 0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1507 9.3981 0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1146 3.4639 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4824 1.3353 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7272 0.0000 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8039 1.1053 -0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3906 4.8986 -1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5154 11.0761 0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1599 10.5232 0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2219 5.4894 -0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6570 5.1145 -0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.1397 -0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8951 9.5642 0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9593 3.9860 -3.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 2 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 12 13 2 0 0 0 0 12 23 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 43 1 0 0 0 0 M END > (236) 281 > (236) C20H14F4N4O > (236) 402.3504 > (236) abl281 > (236) abl-P281 > (236) 10 > (236) POTENT AND SELECTIVE INHIBITORS OF THE ABL-KINASE: PHENYLAMINOPYRIMIDINE (PAP) DERIVATIVES Bioorganic & Medicinal Chemistry Letters, Vol. 7, No. 2, pp. 187-192, 1997 > (236) 1997 > (236) v-Abl-K > (236) 1 > (236) P > (236) TRAIN > (236) .37 $$$$ Structure298 csChFnd70/04180816192D 46 48 0 0 0 0 0 0 0 0999 V2000 5.5804 12.1126 -1.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8515 12.6181 -0.8931 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2329 11.8040 -0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4044 10.4681 -1.7990 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1913 9.8949 -2.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7252 10.7071 -2.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5328 12.3635 -0.0234 N 0 0 3 0 0 0 0 0 0 0 0 0 10.9554 11.4480 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4475 12.2200 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8571 11.3205 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7921 9.6501 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2993 8.8629 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8767 9.7701 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0319 13.0226 -1.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8841 14.4244 -0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4131 15.2304 -0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 14.6284 -1.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3249 13.3019 -2.5586 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 12.4979 -2.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2262 7.0730 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9250 6.3901 0.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6023 6.1989 0.2224 N 0 0 3 0 0 0 0 0 0 0 0 0 13.5299 4.4258 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2464 3.7362 0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1709 1.8843 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8190 1.2223 0.4166 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3445 8.8053 -3.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7160 10.2650 -3.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4563 13.3900 0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5062 13.5271 0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0133 11.9271 0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8963 8.9518 0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7184 9.1677 -0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8915 14.8673 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2544 16.3172 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 15.2539 -1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7997 11.4168 -3.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6405 6.7439 0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8157 4.0046 1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9674 4.0187 -0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9607 4.1573 -0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8090 4.1432 1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4566 1.4631 1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6083 1.4773 -0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8017 0.0000 0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5274 1.6571 -0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > (239) 284 > (239) C19H20N6O > (239) 348.4066 > (239) abl284 > (239) abl-P284 > (239) 13 > (239) POTENT AND SELECTIVE INHIBITORS OF THE ABL-KINASE: PHENYLAMINOPYRIMIDINE (PAP) DERIVATIVES Bioorganic & Medicinal Chemistry Letters, Vol. 7, No. 2, pp. 187-192, 1997 > (239) 1997 > (239) v-Abl-K > (239) 1 > (239) P > (239) TRAIN > (239) .4 $$$$ Structure106 csChFnd70/04180816192D 38 40 0 0 0 0 0 0 0 0999 V2000 1.4031 5.1345 4.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 3.3130 4.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0189 2.4281 2.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6803 3.3567 1.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6879 5.1964 1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0400 6.0662 2.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2992 2.5169 -0.0273 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9245 3.3465 -1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9827 5.1700 -1.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3553 6.1288 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7688 5.9816 5.6751 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7504 2.4112 5.5931 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8186 7.8381 5.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7726 0.5578 5.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3887 7.9229 -0.0191 N 0 0 3 0 0 0 0 0 0 0 0 0 4.8869 8.8058 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3897 7.8847 0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8682 8.7601 1.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8532 10.5534 1.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3577 11.4763 1.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8769 10.6084 0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6744 6.0421 -2.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2232 6.7338 -4.1078 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0016 11.7662 0.1565 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.7138 11.6484 2.2143 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0038 1.0245 2.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0439 7.4695 2.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4080 2.6108 -2.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2751 8.3484 6.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1607 8.2722 5.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0579 8.3100 4.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1486 4.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1074 0.1109 5.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2270 0.0000 6.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3729 8.5712 -0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4026 6.4848 0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0370 8.0437 1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3498 12.8760 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 24 1 0 0 0 0 22 23 3 0 0 0 0 M END > (29) 28 > (29) C18H13Cl2N3O2 > (29) 374.2256 > (29) abl28 > (29) abl-P28 > (29) 13 > (29) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (29) 2005 > (29) Abl > (29) 1 > (29) P > (29) TRAIN > (29) .03 $$$$ Structure107 csChFnd70/04180816192D 36 38 0 0 0 0 0 0 0 0999 V2000 2.2819 4.1580 -0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3093 2.7045 -1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 1.9760 -1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8305 2.6976 -0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 4.1669 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5020 4.8827 -0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0837 2.0367 -0.8317 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2500 2.7410 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2677 4.1126 -0.3212 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0885 4.8673 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0274 4.8554 -0.7834 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0818 2.0070 -1.3168 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 6.3355 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1789 0.5270 -1.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1226 6.2972 -0.0137 N 0 0 3 0 0 0 0 0 0 0 0 0 7.4180 6.9982 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6114 6.4346 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8893 7.1290 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9813 8.3850 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7938 8.9500 0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5115 8.2635 0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0223 8.9724 1.6265 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.5893 9.2537 0.4287 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5788 0.8561 -1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4696 6.0025 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2400 2.1761 -0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.7611 -0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5262 6.5116 0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7108 6.8630 -1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6547 0.0000 -0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1260 0.1008 -1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8303 0.3513 -2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2485 6.8160 0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5408 5.4540 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8177 6.6905 -0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8687 9.9304 1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 25 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 9 10 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 M END > (30) 29 > (30) C16H13Cl2N3O2 > (30) 350.2036 > (30) abl29 > (30) abl-P29 > (30) 14 > (30) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (30) 2005 > (30) Abl > (30) 1 > (30) P > (30) TRAIN > (30) .251 $$$$ Structure313 csChFnd70/04180816192D 38 41 0 0 0 0 0 0 0 0999 V2000 5.0685 10.9647 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0847 9.4866 0.2737 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3386 8.7591 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6138 9.4651 -0.1883 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6805 10.9342 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3969 11.7397 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3169 7.2203 -0.0214 N 0 0 3 0 0 0 0 0 0 0 0 0 7.6470 6.4282 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9388 6.9715 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2533 6.1889 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2875 4.8651 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9996 4.3161 -1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6769 5.0949 -0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6613 11.7775 0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3313 11.0033 0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0478 11.8136 1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1222 13.3481 1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3942 14.0481 0.8937 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6445 13.3252 0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0359 2.9725 -1.8563 N 0 0 3 0 0 0 0 0 0 0 0 0 7.8707 2.3054 -2.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3386 1.0763 -3.1583 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7953 0.9130 -2.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2553 2.0874 -2.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7259 11.4981 -0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4206 12.9392 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 6.6924 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9157 8.0064 1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2563 6.6133 0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3169 4.2565 -0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6742 4.6702 -1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 9.8039 0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 11.2529 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1232 13.9836 1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 13.9374 0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7458 2.7220 -2.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4816 0.0000 -3.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3694 2.2893 -1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 10 11 2 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 31 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 19 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > (250) 300 > (250) C18H14N6 > (250) 314.3488 > (250) abl300 > (250) abl-P300 > (250) 29 > (250) POTENT AND SELECTIVE INHIBITORS OF THE ABL-KINASE: PHENYLAMINOPYRIMIDINE (PAP) DERIVATIVES Bioorganic & Medicinal Chemistry Letters, Vol. 7, No. 2, pp. 187-192, 1997 > (250) 1997 > (250) v-Abl-K > (250) 1 > (250) P > (250) TRAIN > (250) 3.3 $$$$ Structure94 csChFnd70/04180816192D 48 50 0 0 0 0 0 0 0 0999 V2000 2.4230 4.5070 -0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4423 2.9041 -0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7835 2.1186 -0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1405 2.9330 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1121 4.5532 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7338 5.3240 -0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4772 2.2221 0.0172 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7299 3.0160 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7584 4.5295 0.2328 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5016 5.3446 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0859 5.2569 -1.0204 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1239 2.1168 -0.9755 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1401 6.8904 -1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2176 0.4854 -0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5479 6.9225 -0.0151 N 0 0 3 0 0 0 0 0 0 0 0 0 7.9524 7.6825 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2438 7.0701 -0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6348 7.8220 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7369 9.1893 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4438 9.8015 1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0521 9.0516 0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8996 7.2217 -1.1613 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7113 5.8132 -1.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1033 9.9283 0.4302 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4526 11.0194 -0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5426 11.1394 1.8000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1682 11.7019 2.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7883 0.8835 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7067 6.5589 -0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7856 2.4075 0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5403 7.2966 0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9214 7.2771 -1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.3431 -1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0878 0.0000 -1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0038 0.0962 -1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6330 0.1157 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6072 7.5047 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1644 6.0074 -1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0472 9.5273 1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3036 4.9353 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8814 5.9677 -2.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8051 5.4621 -2.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4671 10.4516 -1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5863 11.9158 -0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5708 11.5230 -0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3137 11.8972 1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7363 10.8642 3.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4062 12.7734 3.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 29 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 26 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > (257) 309 > (257) C19H21N3O5 > (257) 371.392 > (257) abl309 > (257) abl-P309 > (257) 1 > (257) R. Thaimattam et al. / Bioorg. Med. Chem. 13 (2005) 4704?C4712 > (257) 2005 > (257) Abl > (257) 6.55 > (257) 1 > (257) P > (257) TRAIN $$$$ Structure108 csChFnd70/04180816192D 37 39 0 0 0 0 0 0 0 0999 V2000 2.4276 4.3736 1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 2.8315 1.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8129 2.1015 1.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0678 2.9008 0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9695 4.4581 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6289 5.1798 0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3467 2.2095 0.4623 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5303 2.9395 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5233 4.4665 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2374 5.2570 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 5.0725 1.6320 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3102 2.0529 1.9293 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1014 6.6452 1.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4735 0.4848 2.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1957 6.7844 -0.0152 N 0 0 3 0 0 0 0 0 0 0 0 0 7.4220 7.5360 -0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1760 6.9675 -1.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3867 7.7126 -2.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8489 9.0241 -1.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1003 9.5942 -0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8850 8.8572 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9457 9.5727 1.5683 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.3714 9.9563 -2.4353 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8697 0.9131 1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5471 6.3674 0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5379 2.3347 -0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5149 5.0363 -0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.0616 1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9092 7.1436 2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3765 6.9299 0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 0.0221 0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3299 0.2361 2.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4275 0.0000 2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3159 7.3307 0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8163 5.9436 -2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9735 7.2704 -3.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4636 10.6182 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 25 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 9 10 2 0 0 0 0 9 27 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 M END > (31) 30 > (31) C17H14Cl2N2O2 > (31) 349.2158 > (31) abl30 > (31) abl-P30 > (31) 15 > (31) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (31) 2005 > (31) Abl > (31) 1 > (31) P > (31) TRAIN > (31) .083 $$$$ Structure109 csChFnd70/04180816192D 37 39 0 0 0 0 0 0 0 0999 V2000 2.3179 4.2334 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3383 2.7277 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6202 1.9898 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9214 2.7509 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8907 4.2718 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 4.9974 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1811 2.0503 -0.0367 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4121 2.7296 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4840 4.2364 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2047 5.0363 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0390 4.9400 0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0795 1.9884 0.0102 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0904 6.4746 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1712 0.4557 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2349 6.9293 -0.0133 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2248 7.2673 -1.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1986 6.1302 -2.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1902 6.3982 -4.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2083 7.7981 -4.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2344 8.9343 -3.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2366 8.6733 -2.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2694 10.0984 -1.1790 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1988 8.1300 -6.6385 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8473 4.9500 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9287 5.5161 -0.0510 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6240 0.8293 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5442 6.1575 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3972 2.1161 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.9019 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6599 6.8411 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6509 6.8515 -0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7365 0.1041 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7548 0.0938 0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0923 0.0000 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1853 5.0372 -2.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1699 5.5141 -5.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2484 10.0257 -4.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 24 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 24 25 3 0 0 0 0 M END > (32) 31 > (32) C18H12Cl2N2O2S > (32) 391.271 > (32) abl31 > (32) abl-P31 > (32) 16 > (32) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (32) 2005 > (32) Abl > (32) 1 > (32) P > (32) TRAIN > (32) 2.188 $$$$ Structure181 csChFnd70/04180816192D 44 47 0 0 0 0 0 0 0 0999 V2000 8.3623 3.8497 1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3001 2.1340 1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0961 1.3386 2.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0105 2.1891 3.0340 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0211 3.8226 3.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1949 4.7156 2.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2058 6.5545 2.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2464 7.4094 1.2597 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2579 9.0509 1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2454 9.9000 2.2738 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1778 9.1315 3.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1186 7.4166 3.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3571 9.9031 0.2871 N 0 0 3 0 0 0 0 0 0 0 0 0 9.2969 11.6343 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7455 12.5378 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6869 14.2488 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1891 15.0666 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7358 14.1703 0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7893 12.4520 0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2201 14.9994 0.4367 N 0 0 3 0 0 0 0 0 0 0 0 0 5.9326 16.3887 -0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2861 17.1923 -0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0276 16.9808 -1.2985 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0187 16.5249 0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5518 17.2409 0.6467 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2201 18.6017 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4097 19.3398 -1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9736 18.6401 -1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2926 4.5028 0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1817 1.4242 0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0438 0.0000 2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1114 4.4756 3.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3584 9.8360 4.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2589 6.7592 4.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1685 9.2986 -0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9185 11.9021 -0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8148 14.9483 -0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1477 16.4042 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6616 11.7525 0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3756 14.5746 1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2429 15.4117 1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 19.1483 -0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1222 20.4535 -1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9258 19.1906 -2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 22 28 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 28 2 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 M END > (265) 323 > (265) C21H16N6O > (265) 368.397 > (265) abl323 > (265) abl-P323 > (265) 3 > (265) Structural investigation of PAP derivatives by CoMFA and CoMSIA reveals novel insight towards inhibition of Bcr-Abl oncoprotein- A.A. San Juan / Journal of Molecular Graphics and Modelling 26 (2007) 482?C493 > (265) 2007 > (265) Abl > (265) 1 > (265) P > (265) TEST > (265) .151 $$$$ Structure110 csChFnd70/04180816192D 39 41 0 0 0 0 0 0 0 0999 V2000 1.4573 5.1433 4.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4166 3.3000 4.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8585 2.3745 2.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3544 3.2829 1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3911 5.1450 1.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9358 6.0563 2.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7897 2.4016 -0.0384 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2581 3.2077 -1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3325 5.0553 -1.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 6.0585 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0091 6.0304 5.9491 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9368 2.4169 5.9273 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0772 7.9077 5.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9212 0.5392 5.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9461 7.8685 -0.1295 N 0 0 3 0 0 0 0 0 0 0 0 0 4.4537 8.7560 0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9474 7.8150 0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4348 8.6950 1.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4378 10.5126 1.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9511 11.4552 1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4621 10.5829 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5979 11.7654 -0.0541 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.3098 11.6132 2.2754 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8614 5.9224 -3.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1463 5.0532 -4.5256 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8238 0.9541 2.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9626 7.4767 3.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5964 2.4376 -2.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6895 8.4496 7.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4133 8.3258 5.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1809 8.3796 4.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1199 4.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2360 0.0660 5.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5154 0.0000 7.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9389 8.5280 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 6.3961 0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5966 7.9631 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9570 12.8740 1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9981 7.3360 -3.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 24 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 24 25 2 0 0 0 0 24 39 1 0 0 0 0 M END > (33) 32 > (33) C18H14Cl2N2O3 > (33) 377.2262 > (33) abl32 > (33) abl-P32 > (33) 17 > (33) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (33) 2005 > (33) Abl > (33) 1 > (33) P > (33) TRAIN > (33) .251 $$$$ Structure135 csChFnd70/04180816192D 34 36 0 0 0 0 0 0 0 0999 V2000 1.3938 4.0322 4.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3884 2.2297 4.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 1.4023 2.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6795 2.3700 1.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6891 4.2066 1.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0363 5.0301 2.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2998 1.5716 -0.1890 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9279 2.4404 -1.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 4.2641 -1.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3586 5.1810 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3935 6.9732 -0.0190 N 0 0 3 0 0 0 0 0 0 0 0 0 4.9015 7.8390 0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3933 6.9007 0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8815 7.7590 1.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8869 9.5524 1.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4021 10.4922 1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9120 9.6414 0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7597 10.6260 2.2179 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0501 10.8204 0.1578 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 6.7902 2.9544 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3529 7.5300 4.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6843 5.1794 -2.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2363 5.9054 -4.1392 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8856 4.6573 5.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8799 1.4712 5.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9994 0.0000 2.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4123 1.7369 -2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3722 7.6331 -0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3902 5.5007 0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0418 7.0293 1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4099 11.8918 1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4307 8.9428 4.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.1388 4.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1062 7.0725 5.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 2 25 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 20 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 15 2 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 31 1 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 23 3 0 0 0 0 M END > (34) 33 > (34) C17H11Cl2N3O > (34) 344.1994 > (34) abl33 > (34) abl-P33 > (34) 18 > (34) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (34) 2005 > (34) Abl > (34) 1 > (34) P > (34) TRAIN > (34) 1.202 $$$$ Structure136 csChFnd70/04180816192D 34 36 0 0 0 0 0 0 0 0999 V2000 1.3255 4.0656 -4.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2857 2.2520 -4.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3453 1.4035 -3.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4487 2.3519 -1.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4894 4.1905 -1.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 5.0364 -3.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5077 1.5317 0.0238 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6038 2.3794 1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 4.2043 1.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5937 5.1438 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6369 6.9377 -0.0182 N 0 0 3 0 0 0 0 0 0 0 0 0 3.2078 7.8086 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6953 6.8769 -0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2455 7.7404 -1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3177 9.5323 -0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8377 10.4656 -0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2818 9.6098 -0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2683 10.6124 -1.2108 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4256 10.7806 0.3630 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7547 5.0960 3.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8377 5.8032 4.4738 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2714 4.8793 -6.2668 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1749 3.7984 -7.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2057 1.5115 -5.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3128 0.0000 -3.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4574 6.4388 -3.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6482 1.6581 2.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5773 7.5945 0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6406 5.4780 -0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4027 7.0159 -1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8979 11.8642 -0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3112 2.9528 -7.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0081 -7.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1398 4.6101 -8.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 24 1 0 0 0 0 3 4 2 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 26 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 15 2 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 31 1 0 0 0 0 17 19 1 0 0 0 0 20 21 3 0 0 0 0 22 23 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 M END > (35) 34 > (35) C17H11Cl2N3O > (35) 344.1994 > (35) abl34 > (35) abl-P34 > (35) 19 > (35) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (35) 2005 > (35) Abl > (35) 1 > (35) P > (35) TRAIN > (35) .324 $$$$ Structure137 csChFnd70/04180816192D 34 36 0 0 0 0 0 0 0 0999 V2000 2.3932 4.1953 4.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3823 2.3406 4.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0262 1.4337 2.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6999 2.3814 1.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7039 4.2608 1.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0400 5.1460 2.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3336 1.5255 -0.0285 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 2.3746 -1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0271 4.2369 -1.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3837 5.2148 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4148 7.0463 -0.0186 N 0 0 3 0 0 0 0 0 0 0 0 0 5.9431 7.9504 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4793 7.0120 0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9873 7.9084 1.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9687 9.7398 1.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4398 10.6800 1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9299 9.7913 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8668 10.8611 2.2692 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0126 10.9707 0.1625 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 5.1290 -2.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2931 5.8368 -4.1941 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7303 1.4215 5.7125 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 2.4365 7.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8777 4.8821 5.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0127 0.0000 2.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0418 6.5791 2.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4657 1.6245 -2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3764 7.7068 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4950 5.5824 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1821 7.1786 1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4288 12.1095 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1525 3.2536 7.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.2880 6.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6016 1.5421 8.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 3 4 2 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 26 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 15 2 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 31 1 0 0 0 0 17 19 1 0 0 0 0 20 21 3 0 0 0 0 22 23 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 M END > (36) 35 > (36) C17H11Cl2N3O > (36) 344.1994 > (36) abl35 > (36) abl-P35 > (36) 20 > (36) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (36) 2005 > (36) Abl > (36) 1 > (36) P > (36) TRAIN > (36) .2 $$$$ Structure138 csChFnd70/04180816192D 44 46 0 0 0 0 0 0 0 0999 V2000 1.5628 7.4872 -5.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5390 5.4875 -5.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6154 4.5407 -3.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7191 5.5853 -1.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7433 7.6048 -1.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6632 8.5344 -3.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7939 4.6877 0.0374 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8907 5.6224 1.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9218 7.6259 1.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8479 8.6538 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8759 10.6242 -0.0210 N 0 0 3 0 0 0 0 0 0 0 0 0 3.5913 11.5967 -0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2339 10.5892 -0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9265 11.5535 -1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9867 13.5216 -0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3522 14.5308 -0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6535 13.5749 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1169 14.7276 -1.3347 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6035 14.8411 0.3944 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0278 8.6097 3.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1118 9.3901 4.9131 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4386 4.4730 -6.7277 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4192 2.4399 -6.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3027 1.5510 -8.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4936 8.3922 -6.8616 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5226 10.4316 -6.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4355 11.1881 -8.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5951 2.9996 -3.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6809 10.0745 -3.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9477 4.8337 2.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7056 11.3341 0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1885 9.0530 -0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2043 10.7701 -1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4035 16.0669 -0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7219 1.9635 -5.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1847 1.9983 -5.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2879 0.0000 -8.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0272 -9.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 1.9923 -9.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2956 10.9572 -6.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8334 10.9228 -6.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4575 12.7437 -8.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6623 10.6625 -9.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1245 10.6969 -9.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 29 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 20 21 3 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > (37) 36 > (37) C20H17Cl2N3O2 > (37) 402.2792 > (37) abl36 > (37) abl-P36 > (37) 21 > (37) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (37) 2005 > (37) Abl > (37) 1 > (37) P > (37) TRAIN > (37) .011 $$$$ Structure139 csChFnd70/04180816192D 56 58 0 0 0 0 0 0 0 0999 V2000 1.7158 10.6513 -5.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 8.6331 -5.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7688 7.6774 -3.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8736 8.7318 -1.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8979 10.7701 -1.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 11.7083 -3.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9491 7.8258 0.0377 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0468 8.7693 1.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0782 10.7914 1.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0035 11.8289 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0318 13.8176 -0.0212 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7632 14.7992 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4211 13.7823 -0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1295 14.7555 -1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1903 16.7420 -0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5405 17.7607 -0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8260 16.7959 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3404 17.9594 -1.3471 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7569 18.0739 0.3981 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1851 11.7844 3.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2699 12.5720 4.9589 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 7.6091 -6.7905 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6459 11.5648 -6.9256 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5307 17.3541 -11.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6186 16.5907 -8.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5873 14.3867 -8.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6752 13.6232 -6.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3147 1.5654 -10.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 2.4626 -8.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4533 4.6598 -8.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5709 5.5569 -6.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7484 6.1220 -3.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8350 13.2628 -3.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1043 7.9732 3.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8506 14.5341 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3753 12.2317 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4193 13.9648 -1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5923 19.3111 -0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 16.8236 -11.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2076 16.8584 -11.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5530 18.9244 -10.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9416 17.0865 -8.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3802 17.1212 -8.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2641 13.8909 -9.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8255 13.8562 -9.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4368 14.1539 -6.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9983 14.1190 -6.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0461 -11.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5607 2.0109 -11.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 0.0000 -10.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1864 2.0169 -7.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7471 1.9818 -7.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6993 5.1053 -9.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1384 5.1404 -9.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8857 5.0762 -5.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3249 5.1113 -5.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 3 4 2 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 20 21 3 0 0 0 0 22 31 1 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > (38) 37 > (38) C24H25Cl2N3O2 > (38) 458.3864 > (38) abl37 > (38) abl-P37 > (38) 22 > (38) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (38) 2005 > (38) Abl > (38) 1 > (38) P > (38) TRAIN > (38) .158 $$$$ Structure111 csChFnd70/04180816192D 38 40 0 0 0 0 0 0 0 0999 V2000 1.4005 5.1373 4.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3885 3.3153 4.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0175 2.4312 2.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6783 3.3608 1.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6855 5.2010 1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0370 6.0701 2.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2972 2.5217 -0.0291 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9221 3.3525 -1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9804 5.1764 -1.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3522 6.1345 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7657 5.9836 5.6765 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7499 2.4125 5.5933 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8145 7.8408 5.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 0.5587 5.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3857 7.9292 -0.0179 N 0 0 3 0 0 0 0 0 0 0 0 0 4.8835 8.8116 0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3869 7.8903 0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8651 8.7663 1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8496 10.5586 1.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3549 11.4815 1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8739 10.6146 0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9982 11.7734 0.1615 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6734 6.0496 -2.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2231 6.7422 -4.1074 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0028 1.0272 2.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0405 7.4736 2.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4054 2.6173 -2.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2706 8.3502 6.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1566 8.2757 5.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0532 8.3128 4.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2282 0.0000 6.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1494 4.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1085 0.1126 5.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3700 8.5779 -0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4002 6.4901 0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0344 8.0500 1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0072 11.2397 1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3469 12.8815 1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 26 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 9 10 2 0 0 0 0 9 23 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 23 24 3 0 0 0 0 M END > (39) 38 > (39) C18H14ClN3O2 > (39) 339.7805 > (39) abl38 > (39) abl-P38 > (39) 23 > (39) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (39) 2005 > (39) Abl > (39) 1 > (39) P > (39) TRAIN > (39) .095 $$$$ Structure112 csChFnd70/04180816192D 38 40 0 0 0 0 0 0 0 0999 V2000 1.4603 5.6396 4.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5320 3.8139 3.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9503 3.2019 2.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3089 4.4161 0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2328 6.2578 1.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8040 6.8463 2.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7193 3.8446 -0.9385 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0606 4.9441 -2.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0165 6.7916 -1.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5947 7.4784 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0374 6.2141 5.7448 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1854 2.6358 5.0545 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9866 8.0905 6.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2795 0.7936 4.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5367 9.2861 -0.0190 N 0 0 3 0 0 0 0 0 0 0 0 0 4.0657 10.1872 0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0531 12.0259 0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5655 12.9127 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0929 11.9713 1.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1094 10.1396 1.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5986 9.2454 0.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3967 7.9622 -3.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6983 8.8909 -4.5922 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9922 13.0906 2.2672 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0029 1.7925 1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7447 8.2504 3.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3846 4.4179 -3.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 8.6554 5.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.6801 5.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6336 8.3674 7.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9746 0.0000 5.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3227 0.4989 3.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 0.4764 4.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4347 9.9310 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8618 12.7614 0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5564 14.3422 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3033 9.4084 1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6120 7.8157 0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 26 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 3 0 0 0 0 M END > (40) 39 > (40) C18H14ClN3O2 > (40) 339.7805 > (40) abl39 > (40) abl-P39 > (40) 24 > (40) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (40) 2005 > (40) Abl > (40) 1 > (40) P > (40) TRAIN > (40) .052 $$$$ Structure113 csChFnd70/04180816192D 38 40 0 0 0 0 0 0 0 0999 V2000 1.4031 5.1348 4.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3901 3.3132 4.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0187 2.4283 2.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6800 3.3569 1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 5.1968 1.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0399 6.0666 2.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2987 2.5171 -0.0273 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9237 3.3469 -1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9818 5.1703 -1.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3546 6.1292 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7691 5.9820 5.6760 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7506 2.4114 5.5939 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8189 7.8386 5.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7727 0.5578 5.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3881 7.9235 -0.0191 N 0 0 3 0 0 0 0 0 0 0 0 0 4.8858 8.8062 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3890 7.8849 0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 8.7603 1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8537 10.5523 1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3585 11.4763 1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8759 10.6086 0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6734 6.0425 -2.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2220 6.7343 -4.1084 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0008 11.7670 0.1565 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3472 13.7265 1.3444 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0037 1.0245 2.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0437 7.4700 2.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4071 2.6111 -2.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0578 8.3107 4.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2755 8.3489 6.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1610 8.2727 5.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1079 0.1109 5.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2274 0.0000 6.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1486 4.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3723 8.5718 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4019 6.4850 0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0365 8.0435 1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0117 11.2327 1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 24 1 0 0 0 0 22 23 3 0 0 0 0 M END > (41) 40 > (41) C18H13Cl2N3O2 > (41) 374.2256 > (41) abl40 > (41) abl-P40 > (41) 25 > (41) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (41) 2005 > (41) Abl > (41) 1 > (41) P > (41) TRAIN > (41) .089 $$$$ Structure114 csChFnd70/04180816192D 38 40 0 0 0 0 0 0 0 0999 V2000 1.2720 5.2138 -4.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 3.3757 -4.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 2.5010 -3.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4118 3.4567 -1.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4355 5.3130 -1.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 6.1721 -3.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4791 2.6274 0.0203 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5679 3.4823 1.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5979 5.3237 1.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5316 6.2729 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2105 6.0502 -6.3116 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1553 2.4476 -6.1986 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2391 7.9248 -6.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1353 0.5784 -6.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5580 8.0841 -0.0180 N 0 0 3 0 0 0 0 0 0 0 0 0 3.1340 8.9779 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6439 8.0523 -0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2007 8.9406 -1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2550 10.7495 -0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7535 11.6750 -0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1914 10.7964 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6956 6.2233 3.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7732 6.9369 4.5142 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3072 11.9596 0.3677 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0894 7.7847 -1.5451 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2970 1.0844 -3.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 7.5880 -3.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6190 2.7539 2.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4442 8.3732 -5.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1837 8.4238 -7.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1114 8.4072 -5.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3321 0.1374 -5.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1716 -5.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0589 0.0000 -7.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4827 8.7366 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6026 6.6404 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4728 11.4400 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8005 13.0868 -0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 24 1 0 0 0 0 22 23 3 0 0 0 0 M END > (42) 41 > (42) C18H13Cl2N3O2 > (42) 374.2256 > (42) abl41 > (42) abl-P41 > (42) 26 > (42) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (42) 2005 > (42) Abl > (42) 1 > (42) P > (42) TRAIN > (42) .04 $$$$ Structure115 csChFnd70/04180816192D 38 40 0 0 0 0 0 0 0 0999 V2000 1.6150 5.6137 1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7443 4.3294 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3265 4.8158 -2.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7961 6.6159 -2.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6615 7.9044 -0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0643 7.3732 0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3674 7.1149 -4.0330 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8159 8.7824 -4.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7244 10.1479 -3.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1356 9.7178 -1.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0293 5.1041 2.7017 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2910 2.5858 -0.0058 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9275 6.4764 4.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4515 1.3407 -1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0266 11.0207 -0.0177 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5809 11.9366 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7189 13.7900 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2570 14.6906 0.8338 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6574 13.7499 1.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 11.9058 1.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9884 10.9970 1.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2248 11.9609 -3.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6216 13.3991 -3.8855 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8233 8.6820 1.6598 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9619 14.9721 -0.7160 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4218 3.8156 -3.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9599 8.3536 1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2680 9.1163 -5.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.5295 3.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4421 5.8902 5.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 7.0559 4.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8475 1.3039 -1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0485 0.0000 -1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5810 1.7687 -2.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8718 11.3010 0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3654 16.1307 0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8578 14.4573 2.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6216 11.1758 2.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 24 1 0 0 0 0 22 23 3 0 0 0 0 M END > (43) 42 > (43) C18H13Cl2N3O2 > (43) 374.2256 > (43) abl42 > (43) abl-P42 > (43) 27 > (43) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (43) 2005 > (43) Abl > (43) 1 > (43) P > (43) TRAIN > (43) .062 $$$$ Structure116 csChFnd70/04180816192D 38 40 0 0 0 0 0 0 0 0999 V2000 1.4619 5.6408 4.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5344 3.8150 3.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9531 3.2037 2.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3112 4.4185 0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2343 6.2603 1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8050 6.8482 2.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7221 3.8477 -0.9396 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0631 4.9479 -2.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0180 6.7954 -1.9943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 7.4814 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0388 6.2147 5.7451 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1881 2.6363 5.0536 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9870 8.0912 6.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2832 0.7941 4.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5376 9.2896 -0.0179 N 0 0 3 0 0 0 0 0 0 0 0 0 4.0661 10.1901 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0533 12.0289 0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5672 12.9164 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0945 11.9748 1.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1112 10.1430 1.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5989 9.2479 0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3984 7.9668 -3.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7002 8.8961 -4.5916 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0304 8.9673 1.9543 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5524 15.2141 1.3822 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0062 1.7942 1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7451 8.2523 3.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3874 4.4223 -3.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6338 8.3674 7.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 8.6567 5.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.6804 5.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6170 0.4777 4.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9786 0.0000 5.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3265 0.4992 3.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4356 9.9344 -0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8620 12.7643 0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2759 12.6709 2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6124 7.8185 0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 38 1 0 0 0 0 22 23 3 0 0 0 0 M END > (44) 43 > (44) C18H13Cl2N3O2 > (44) 374.2256 > (44) abl43 > (44) abl-P43 > (44) 28 > (44) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (44) 2005 > (44) Abl > (44) 1 > (44) P > (44) TRAIN > (44) 1.096 $$$$ Structure241 csChFnd70/04180816192D 65 69 0 0 0 0 0 0 0 0999 V2000 5.9821 5.1879 0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9789 3.3814 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4851 2.4954 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0707 3.3891 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0905 5.2164 0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5223 6.1056 0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5802 2.5615 0.1543 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0332 3.4678 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0283 5.1856 0.3668 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6131 6.0475 0.5819 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5968 2.6170 -0.0699 N 0 0 3 0 0 0 0 0 0 0 0 0 15.1353 3.5691 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6777 2.8905 0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1945 3.8302 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1777 5.4512 -0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6374 6.1301 -1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1207 5.1891 -1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6719 6.3756 -0.6480 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5598 8.0350 -1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3564 8.8743 -1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5126 7.8449 -2.6137 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1550 8.7684 -2.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6371 7.5719 -2.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7949 5.7462 -2.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9116 6.1530 -1.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3179 6.1215 1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4534 0.5564 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9621 6.9598 2.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4116 7.8270 2.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2118 7.8646 1.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5578 7.0344 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1073 6.1701 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2675 6.9190 4.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4823 5.2662 -1.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 2.6865 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5169 7.4948 1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6269 1.3611 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6911 1.6285 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3943 3.3028 0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6254 7.3925 -1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9216 5.7178 -1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0824 7.8795 -2.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6718 8.8585 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2522 10.1854 -2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8827 8.9248 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 24.2930 9.0383 -4.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1788 9.9762 -2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 26.7333 7.6405 -3.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 26.0365 7.9025 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 24.8260 5.2095 -3.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 25.4223 4.8746 -1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8305 6.2478 -0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0286 5.1593 -2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3439 0.2514 -1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6470 0.0000 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3467 0.0156 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1346 8.4772 4.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.5445 1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6159 7.0671 -1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1412 8.0228 3.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5939 6.9847 5.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0114 5.7196 4.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 6.1640 -2.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3230 4.1553 -1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2703 4.8253 -2.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 35 1 0 0 0 0 3 4 2 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 36 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 14 15 2 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 28 2 0 0 0 0 26 32 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 34 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 M END > (353) 445 > (353) C28H31N5O > (353) 453.5858 > (353) abl445 > (353) abl-P445 > (353) 1 > (353) The design and preliminary structure?Cactivity relationship studies of benzotriazines as potent inhibitors of Abl and Abl-T315I enzymes J. Cao et al. / Bioorg. Med. Chem. Lett. 17 (2007) 5812?C5818 > (353) 2007 > (353) Abl > (353) .011 > (353) 1 > (353) P > (353) TEST $$$$ Structure245 csChFnd70/04180816192D 59 63 0 0 0 0 0 0 0 0999 V2000 5.4886 4.4340 3.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3220 2.9695 2.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5943 2.3812 1.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0989 3.2420 1.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2821 4.7250 2.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9547 5.3103 3.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3796 2.7009 0.8548 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7666 3.5605 0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9177 4.9523 1.7273 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7250 5.5294 2.6096 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0940 3.0047 -0.0669 N 0 0 3 0 0 0 0 0 0 0 0 0 13.5253 3.9676 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0585 3.2116 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4697 4.1621 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3558 5.8715 -0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8248 6.6276 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4118 5.6791 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7460 6.8066 -0.5502 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5378 8.5589 -0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2255 9.3962 -0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9478 9.0239 -2.2906 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4291 10.0389 -2.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8706 8.8426 -2.9464 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9772 7.2457 -3.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4150 7.2627 -2.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0770 5.0505 4.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3906 0.8065 0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3046 5.4864 6.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9847 6.0603 7.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4411 6.2026 6.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2087 5.7713 4.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5191 5.2032 3.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2419 5.3074 7.1786 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1677 2.3017 2.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0760 6.4358 4.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0327 1.9485 -0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1474 1.8807 -0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6621 3.5744 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7372 7.9586 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2200 6.2678 -0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7600 8.9345 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9541 8.9235 0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0785 10.7281 -0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0391 8.9372 0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2265 10.8381 -3.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7060 10.7818 -1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6581 9.3223 -3.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5854 8.6161 -1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6470 7.3156 -4.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7306 6.1577 -3.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6984 6.7691 -1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4262 6.5535 -2.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9272 1.0953 -0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5806 0.1856 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5165 0.0000 1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1588 6.3980 8.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4126 6.6519 7.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.8843 4.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 4.8670 2.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 3 4 2 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 35 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 14 15 2 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 32 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 M END > (355) 447 > (355) C26H26ClN5O > (355) 459.9773 > (355) abl447 > (355) abl-P447 > (355) 3 > (355) The design and preliminary structure?Cactivity relationship studies of benzotriazines as potent inhibitors of Abl and Abl-T315I enzymes J. Cao et al. / Bioorg. Med. Chem. Lett. 17 (2007) 5812?C5818 > (355) 2007 > (355) Abl > (355) .042 > (355) 1 > (355) P > (355) TEST $$$$ Structure117 csChFnd70/04180816192D 38 40 0 0 0 0 0 0 0 0999 V2000 1.4608 5.6381 4.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5330 3.8133 3.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9509 3.2022 2.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3089 4.4165 0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2329 6.2573 1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8040 6.8450 2.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7189 3.8458 -0.9397 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0598 4.9456 -2.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0150 6.7921 -1.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5943 7.4780 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0379 6.2118 5.7421 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1874 2.6352 5.0511 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9865 8.0874 6.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2822 0.7937 4.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 9.2849 -0.0182 N 0 0 3 0 0 0 0 0 0 0 0 0 4.0652 10.1856 0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0525 12.0229 0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5662 12.9098 1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0938 11.9672 1.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1089 10.1362 1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5979 9.2434 0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3941 7.9630 -3.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6948 8.8917 -4.5906 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5524 15.2065 1.3795 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9931 13.0843 2.2666 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0033 1.7935 1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7457 8.2485 3.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3839 4.4200 -3.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.6767 5.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6335 8.3635 7.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2866 8.6524 5.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9782 0.0000 5.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3254 0.4991 3.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6150 0.4775 4.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4349 9.9296 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8614 12.7582 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3025 9.4045 1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6109 7.8145 0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 3 0 0 0 0 M END > (45) 44 > (45) C18H13Cl2N3O2 > (45) 374.2256 > (45) abl44 > (45) abl-P44 > (45) 29 > (45) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (45) 2005 > (45) Abl > (45) 1 > (45) P > (45) TRAIN > (45) .058 $$$$ Structure118 csChFnd70/04180816192D 38 40 0 0 0 0 0 0 0 0999 V2000 1.2872 5.3142 -4.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 3.4467 -4.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3306 2.5676 -3.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4226 3.5484 -1.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4454 5.4342 -1.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3762 6.2971 -3.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4877 2.7151 0.0545 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.5929 1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6017 5.4643 1.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5382 6.4192 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 6.1543 -6.4011 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1745 2.4942 -6.2644 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2554 8.0593 -6.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 0.5957 -6.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5630 8.2593 -0.0175 N 0 0 3 0 0 0 0 0 0 0 0 0 3.1661 9.1684 -0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7002 8.2282 -0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2820 9.1289 -1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3392 10.9667 -0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8128 11.9099 -0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2244 11.0171 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6949 6.3884 3.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7688 7.1216 4.5955 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3297 12.0924 -1.2349 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7345 11.9372 0.2556 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3116 1.1282 -3.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 7.7354 -3.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6234 2.8601 2.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2021 8.5581 -7.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1073 8.5530 -5.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4778 8.5197 -5.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0816 0.0000 -7.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3701 0.1527 -5.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1863 -5.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4689 8.9221 0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6577 6.7935 -0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4756 8.3972 -1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8615 13.3445 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 25 1 0 0 0 0 22 23 3 0 0 0 0 M END > (46) 45 > (46) C18H13ClFN3O2 > (46) 357.771 > (46) abl45 > (46) abl-P45 > (46) 30 > (46) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (46) 2005 > (46) Abl > (46) 1 > (46) P > (46) TRAIN > (46) .052 $$$$ Structure269 csChFnd70/04180816192D 65 69 0 0 0 0 0 0 0 0999 V2000 5.7470 4.6400 3.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5736 3.1073 2.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9055 2.4914 1.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4795 3.3924 1.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6701 4.9443 2.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2805 5.5572 3.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8205 2.8254 0.8935 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2711 3.7244 0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4285 5.1809 1.8065 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1794 5.7858 2.7273 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6611 3.1426 -0.0686 N 0 0 3 0 0 0 0 0 0 0 0 0 14.1561 4.1483 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7613 3.3588 -0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2356 4.3560 -0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1152 6.1388 -0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5193 6.9288 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0390 5.9393 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6935 0.8435 0.8613 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9996 7.4062 -0.6092 S 0 0 0 0 0 0 0 0 0 0 0 0 18.5961 9.0325 0.1414 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3858 6.3498 -0.0317 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3431 7.7696 -2.6897 N 0 0 3 0 0 0 0 0 0 0 0 0 18.1060 8.7971 -3.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9326 9.3447 -5.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6920 10.3750 -6.3993 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5333 11.1817 -7.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5342 10.5900 -9.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7427 10.0744 -8.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2445 9.2926 -7.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6371 5.4372 4.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2692 5.2856 4.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5066 5.7413 6.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1192 6.3435 7.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4982 6.4905 6.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2625 6.0381 5.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3517 6.8018 9.2493 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3359 4.8795 1.9303 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3663 2.4085 2.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4065 6.7352 4.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5975 2.0373 -0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8563 1.9666 -0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4841 3.7431 -0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4299 8.3212 -0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7931 6.5570 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2096 1.1444 -0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9386 0.1939 0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7788 0.0000 1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3636 7.3021 -3.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9566 8.0257 -3.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7459 9.9430 -2.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0818 10.1162 -5.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2926 8.1988 -6.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4756 12.5844 -7.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8743 10.7595 -7.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4081 11.6482 -10.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1653 9.4813 -10.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9193 11.2055 -8.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1191 9.1119 -9.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6624 7.9564 -7.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1589 9.3681 -6.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7673 5.6258 7.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4192 6.9591 7.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.1547 4.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4832 6.6988 9.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3814 7.2229 9.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 3 4 2 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 39 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 14 15 2 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 35 2 0 0 0 0 30 37 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 M END > (377) 469 > (377) C26H28ClN7O2S > (377) 538.0659 > (377) abl469 > (377) abl-P469 > (377) 25 > (377) The design and preliminary structure?Cactivity relationship studies of benzotriazines as potent inhibitors of Abl and Abl-T315I enzymes J. Cao et al. / Bioorg. Med. Chem. Lett. 17 (2007) 5812?C5818 > (377) 2007 > (377) Abl > (377) .016 > (377) 1 > (377) P > (377) TEST $$$$ Structure119 csChFnd70/04180816192D 38 40 0 0 0 0 0 0 0 0999 V2000 1.4020 5.1357 4.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 3.3139 4.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0164 2.4292 2.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6754 3.3580 1.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6827 5.1980 1.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0366 6.0679 2.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2925 2.5184 -0.0269 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 3.3484 -1.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9737 5.1721 -1.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3477 6.1308 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7699 5.9827 5.6807 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 2.4118 5.5982 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8192 7.8395 5.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7743 0.5580 5.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3812 7.9252 -0.0183 N 0 0 3 0 0 0 0 0 0 0 0 0 4.8791 8.8079 0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 7.8864 0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8602 8.7618 1.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8446 10.5554 1.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3487 11.4782 1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8691 10.6105 0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6642 6.0445 -2.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2120 6.7365 -4.1097 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7047 11.6504 2.2230 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8257 11.8717 0.1162 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0016 1.0251 2.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0404 7.4712 2.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3971 2.6126 -2.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1611 8.2740 5.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0564 8.3114 4.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2774 8.3495 6.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1487 4.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1094 0.1114 5.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2306 0.0000 6.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3657 8.5737 -0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3952 6.4865 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0292 8.0454 1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3400 12.8778 1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 25 1 0 0 0 0 22 23 3 0 0 0 0 M END > (47) 46 > (47) C18H13BrClN3O2 > (47) 418.6766 > (47) abl46 > (47) abl-P46 > (47) 31 > (47) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (47) 2005 > (47) Abl > (47) 1 > (47) P > (47) TRAIN > (47) .01 $$$$ Structure270 csChFnd70/04180816192D 64 68 0 0 0 0 0 0 0 0999 V2000 5.2961 4.6258 3.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1228 3.0977 2.8338 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4502 2.4836 1.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0196 3.3815 1.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2104 4.9286 2.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8257 5.5398 3.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3558 2.8164 0.8905 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8021 3.7126 0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9596 5.1642 1.8002 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7151 5.7672 2.7189 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1872 3.1326 -0.0705 N 0 0 3 0 0 0 0 0 0 0 0 0 13.6777 4.1349 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2778 3.3477 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7477 4.3418 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6278 6.1190 -0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0368 6.9068 -0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5613 5.9204 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2383 0.8409 0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5065 7.3824 -0.6115 S 0 0 0 0 0 0 0 0 0 0 0 0 18.1044 9.0038 0.1369 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8884 6.3291 -0.0357 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8489 7.7447 -2.6855 N 0 0 3 0 0 0 0 0 0 0 0 0 17.6155 8.7692 -3.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4395 9.3151 -5.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2028 10.3424 -6.3836 N 0 0 0 0 0 0 0 0 0 0 0 0 18.0414 11.1464 -7.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0454 10.5568 -9.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2594 10.0429 -8.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7597 9.2634 -7.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2195 4.3192 6.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8241 5.2692 4.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0353 6.8318 4.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6604 7.4237 5.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0716 6.4727 6.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8487 4.9261 7.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1838 2.3732 6.7513 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6153 7.7666 3.0338 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9189 2.4013 2.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9518 6.7141 4.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1235 2.0306 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3724 1.9599 -0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9922 3.7305 -0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9478 8.2950 -0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3191 6.5365 -0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7557 1.1412 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4794 0.1931 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3263 0.0000 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8661 7.2786 -3.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4697 8.0002 -3.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2567 9.9115 -2.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5853 10.0841 -5.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7984 8.1728 -6.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9842 12.5448 -7.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3783 10.7255 -7.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9197 11.6117 -10.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6743 9.4514 -10.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4386 11.1705 -8.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6375 9.0834 -9.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1762 7.9314 -7.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6774 9.3387 -6.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0484 8.6301 5.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.9393 7.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3811 4.1903 8.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0614 7.4866 1.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 3 4 2 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 39 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 14 15 2 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 35 2 0 0 0 0 30 36 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 37 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > (378) 470 > (378) C26H27ClN6O3S > (378) 539.0507 > (378) abl470 > (378) abl-P470 > (378) 26 > (378) The design and preliminary structure?Cactivity relationship studies of benzotriazines as potent inhibitors of Abl and Abl-T315I enzymes J. Cao et al. / Bioorg. Med. Chem. Lett. 17 (2007) 5812?C5818 > (378) 2007 > (378) Abl > (378) .005 > (378) 1 > (378) P > (378) TEST $$$$ Structure16 csChFnd70/04180816192D 44 47 0 0 0 0 0 0 0 0999 V2000 7.4872 4.6258 0.1971 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4946 3.0930 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7945 2.3017 -0.2946 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1620 3.0278 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2012 4.6570 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7922 5.4420 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5146 2.2169 -0.6158 N 0 0 3 0 0 0 0 0 0 0 0 0 12.8983 2.9591 -0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9799 4.6483 -0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6362 5.4676 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5028 5.4636 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3783 5.6453 0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7973 6.4060 0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3506 6.9874 -0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4884 6.8117 -1.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0709 6.0471 -1.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9903 5.8277 -3.5815 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14.6852 4.9175 2.6437 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14.0881 2.2214 -0.9054 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4529 0.5265 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0951 2.2955 0.0114 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6917 3.1166 0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5353 4.5779 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1488 5.3864 -0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9154 4.7405 0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0690 3.2834 1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4509 2.4683 0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7249 2.5839 2.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5602 5.5331 0.5659 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7757 6.6879 0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6724 6.7139 0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4760 6.5474 1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4609 7.5817 -0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9266 7.2691 -3.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3040 0.2809 -2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5353 0.0000 -0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4734 0.0408 -0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0853 1.1661 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4973 5.0824 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0268 6.5231 -0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 1.3320 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9031 1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1730 1.8287 2.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0294 3.5141 2.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 19 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 M END > (379) 471 > (379) C21H15Cl2FN4O > (379) 429.2801 > (379) abl471 > (379) abl-P471 > (379) PD180970 > (379) The Pyrido[2,3-d]pyrimidine Derivative PD180970 Inhibits p210Bcr-Abl Tyrosine Kinase and Induces Apoptosis of K562 Leukemic Cells CANCER RESEARCH 60, 3127?C3131, June 15, 2000 > (379) 2000 > (379) Abl > (379) 1 > (379) P > (379) TRAIN > (379) .0022 $$$$ Structure120 csChFnd70/04180816192D 38 40 0 0 0 0 0 0 0 0999 V2000 1.5902 4.8894 -4.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5148 3.0760 -4.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1752 1.9388 -3.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9331 2.5986 -2.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0039 4.4323 -1.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3211 5.5625 -3.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5829 1.5109 -0.9170 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2966 2.0869 0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4225 3.8839 0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7684 5.0938 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9361 5.9885 -5.8713 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7813 2.4339 -6.3851 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0523 7.8223 -5.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7433 0.5744 -6.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8672 6.8712 -0.0183 N 0 0 3 0 0 0 0 0 0 0 0 0 5.4391 7.7625 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9449 6.8390 -0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4964 7.7230 -1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5514 9.5270 -0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0528 10.4515 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4961 9.5753 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2097 4.4754 2.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8341 4.9445 3.7502 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5038 10.6332 -1.2196 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2285 10.9751 0.4748 I 0 0 0 0 0 0 0 0 0 0 0 0 2.1102 0.5437 -3.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3733 6.9615 -2.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8009 1.1576 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4844 8.5488 -6.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3398 8.1258 -4.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4214 8.1910 -5.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0762 0.0670 -6.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 -5.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 0.2378 -7.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8459 7.5017 0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9033 5.4308 -0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6679 7.0051 -1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0996 11.8595 -0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 25 1 0 0 0 0 22 23 3 0 0 0 0 M END > (48) 47 > (48) C18H13ClIN3O2 > (48) 465.6771 > (48) abl47 > (48) abl-P47 > (48) 32 > (48) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (48) 2005 > (48) Abl > (48) 1 > (48) P > (48) TRAIN > (48) .006 $$$$ Structure121 csChFnd70/04180816192D 38 40 0 0 0 0 0 0 0 0999 V2000 1.4032 5.1348 4.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3902 3.3132 4.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0191 2.4281 2.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6807 3.3568 1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6881 5.1966 1.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0400 6.0665 2.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2994 2.5169 -0.0272 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9248 3.3466 -1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9830 5.1702 -1.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3555 6.1289 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7689 5.9819 5.6754 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7505 2.4113 5.5933 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8187 7.8386 5.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7726 0.5578 5.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3890 7.9233 -0.0191 N 0 0 3 0 0 0 0 0 0 0 0 0 4.8870 8.8061 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3900 7.8850 0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8680 8.7608 1.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8527 10.5535 1.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3577 11.4762 1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8771 10.6089 0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6755 6.0422 -2.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2247 6.7339 -4.1076 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0980 11.8748 2.3522 I 0 0 0 0 0 0 0 0 0 0 0 0 3.0016 11.7669 0.1566 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 1.0244 2.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0441 7.4697 2.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4084 2.6108 -2.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1610 8.2727 5.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0580 8.3105 4.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2752 8.3489 6.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2270 0.0000 6.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1486 4.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1075 0.1109 5.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3731 8.5717 -0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4032 6.4850 0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0372 8.0444 1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3498 12.8760 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 25 1 0 0 0 0 22 23 3 0 0 0 0 M END > (49) 48 > (49) C18H13ClIN3O2 > (49) 465.6771 > (49) abl48 > (49) abl-P48 > (49) 33 > (49) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (49) 2005 > (49) Abl > (49) 1 > (49) P > (49) TRAIN > (49) .095 $$$$ csChFnd70/04180816192D 40 43 0 0 0 0 0 0 0 0999 V2000 1.1362 9.8627 0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2077 10.3916 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4943 9.6609 -0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7116 8.3930 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6332 7.8635 1.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3485 8.5995 1.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0115 7.6516 0.1360 N 0 0 3 0 0 0 0 0 0 0 0 0 6.2747 8.4001 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4148 9.7974 -0.2659 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8380 10.1504 -0.6022 N 0 0 3 0 0 0 0 0 0 0 0 0 7.6822 7.7674 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6252 8.9227 -0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2297 6.3606 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6158 6.1846 -0.8294 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9971 8.6348 -1.0319 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4628 7.3002 -1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3495 5.1893 -0.2783 N 0 0 3 0 0 0 0 0 0 0 0 0 7.9358 3.8061 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1370 2.6361 -0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7196 1.2714 -0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0965 1.0686 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8945 2.2307 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3204 3.5995 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.9399 2.3882 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.3944 2.0046 0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1331 10.4388 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0384 11.3772 -0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3304 10.0749 -1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7986 6.8777 1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0369 6.6169 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2063 11.1186 -0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5813 7.1074 -1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3248 5.3268 -0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0614 2.7936 -1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0991 0.3614 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5494 0.0000 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9461 4.5074 0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1634 2.0844 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6346 2.8234 1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4703 0.9426 1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 27 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 29 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > (398) 494 > (398) C18H15ClN6 > (398) 350.8097 > (398) abl494 > (398) abl-P494 > (398) 4-(Phenylamino)pyrazolo[3,4-d]pyrimidine deriv. 11 > (398) Use of a pharmacophore model for the design of EGF-R tyrosine kinase inhibitors: 4-(phenylamino)pyrazolo[3,4-d]pyrimidines. J Med Chem. 40: 3601 -16 (1997) > (398) 1997 > (398) v-abl > (398) 1 > (398) P > (398) TRAIN > (398) 1.65 $$$$ csChFnd70/04180816192D 38 41 0 0 0 0 0 0 0 0999 V2000 3.0618 0.9900 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3260 1.7549 0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4924 3.0249 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 3.5243 -1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1236 2.7579 -1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7729 3.8010 -0.1975 N 0 0 3 0 0 0 0 0 0 0 0 0 7.0584 3.0892 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2379 1.6997 0.1764 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6727 1.3866 0.4846 N 0 0 3 0 0 0 0 0 0 0 0 0 8.4497 3.7585 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4265 2.6324 0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9581 5.1763 0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3410 5.3897 0.6803 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7921 2.9570 0.8726 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2204 4.3004 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0439 6.3203 0.1738 N 0 0 3 0 0 0 0 0 0 0 0 0 8.5895 7.7155 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7699 8.8602 0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3115 10.2374 0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6684 10.4787 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4880 9.3413 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9545 7.9596 -0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1906 9.6494 -1.1866 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9583 1.4897 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7141 0.7355 -0.6123 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 0.0000 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1847 1.3658 1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5154 4.5120 -1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2640 3.1461 -1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7675 4.8333 -0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0686 0.4312 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3348 4.5233 1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0236 6.1551 0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7097 8.6731 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6743 11.1273 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0892 11.5570 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5963 7.0714 -0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0025 0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 4 28 1 0 0 0 0 5 24 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 10 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 37 1 0 0 0 0 24 25 1 0 0 0 0 25 38 1 0 0 0 0 M END > (400) 496 > (400) C17H13ClN6O > (400) 352.7823 > (400) abl496 > (400) abl-P496 > (400) 4-(Phenylamino)pyrazolo[3,4-d]pyrimidine deriv. 13 > (400) Use of a pharmacophore model for the design of EGF-R tyrosine kinase inhibitors: 4-(phenylamino)pyrazolo[3,4-d]pyrimidines. J Med Chem. 40: 3601 -16 (1997) > (400) 1997 > (400) v-abl > (400) 1 > (400) P > (400) TRAIN > (400) .15 $$$$ csChFnd70/04180816192D 41 44 0 0 0 0 0 0 0 0999 V2000 1.5016 5.3477 1.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7555 6.0427 1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8353 5.3040 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6523 3.8664 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1030 6.0066 0.1599 N 0 0 3 0 0 0 0 0 0 0 0 0 5.0839 7.4713 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 8.2878 -0.2271 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3486 9.6940 -0.5568 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3297 8.3735 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8003 9.7637 -0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8167 8.1470 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6576 9.2582 -0.7959 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7307 10.8069 -0.9857 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1148 10.5455 -1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3914 6.8031 -0.2574 N 0 0 3 0 0 0 0 0 0 0 0 0 9.8775 6.6216 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4907 5.3548 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9591 5.1782 -0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8201 6.2604 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2137 7.5237 0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7448 7.7093 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2987 8.8795 1.0396 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3179 3.9172 1.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3929 3.1734 0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2102 1.7666 0.2402 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8852 1.1214 0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 5.9224 2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8964 7.1608 1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4894 3.2896 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9963 5.4773 0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6955 10.4943 -0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8370 11.4167 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7633 5.9858 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8191 4.5087 -1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4357 4.1934 -1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9684 6.1193 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2718 8.6973 0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3365 3.3769 1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8787 0.0000 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7663 1.1899 1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6824 0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 24 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 9 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > (401) 497 > (401) C18H15ClN6O > (401) 366.8091 > (401) abl497 > (401) abl-P497 > (401) 4-(Phenylamino)pyrazolo[3,4-d]pyrimidine deriv. 14 > (401) Use of a pharmacophore model for the design of EGF-R tyrosine kinase inhibitors: 4-(phenylamino)pyrazolo[3,4-d]pyrimidines. J Med Chem. 40: 3601 -16 (1997) > (401) 1997 > (401) v-abl > (401) 1 > (401) P > (401) TRAIN > (401) 3.4 $$$$ csChFnd70/04180816192D 38 41 0 0 0 0 0 0 0 0999 V2000 1.1652 3.7441 1.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4191 4.4391 1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4989 3.7003 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3159 2.2626 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 4.4030 0.1599 N 0 0 3 0 0 0 0 0 0 0 0 0 4.7477 5.8678 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6104 6.6842 -0.2271 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0123 8.0905 -0.5568 N 0 0 3 0 0 0 0 0 0 0 0 0 5.9935 6.7700 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 8.1603 -0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4806 6.5435 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3215 7.6547 -0.7959 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3945 9.2035 -0.9857 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7787 8.9421 -1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0553 5.1995 -0.2574 N 0 0 3 0 0 0 0 0 0 0 0 0 9.5415 5.0179 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1546 3.7512 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6232 3.5746 -0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4843 4.6568 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8777 5.9202 0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4088 6.1057 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9628 7.2759 1.0396 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9814 2.3134 1.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0565 1.5696 0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8738 0.1628 0.2402 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3288 4.3188 2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 5.5572 1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1532 1.6858 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6601 3.8737 0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3591 8.8909 -0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5009 9.8133 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4271 4.3822 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4831 2.9050 -1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0999 2.5896 -1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6326 4.5156 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9358 7.0937 0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7730 1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4406 0.0000 -0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 24 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 6 9 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 25 38 1 0 0 0 0 M END > (402) 498 > (402) C17H13ClN6O > (402) 352.7823 > (402) abl498 > (402) abl-P498 > (402) 4-(Phenylamino)pyrazolo[3,4-d]pyrimidine deriv. 15 > (402) Use of a pharmacophore model for the design of EGF-R tyrosine kinase inhibitors: 4-(phenylamino)pyrazolo[3,4-d]pyrimidines. J Med Chem. 40: 3601 -16 (1997) > (402) 1997 > (402) v-abl > (402) 1 > (402) P > (402) TRAIN > (402) .26 $$$$ csChFnd70/04180816192D 39 42 0 0 0 0 0 0 0 0999 V2000 2.0350 3.0007 -0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2438 3.7755 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5915 3.2507 -0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7230 1.9463 -1.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8171 4.0364 -0.2060 N 0 0 3 0 0 0 0 0 0 0 0 0 7.0994 3.3271 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2791 1.9401 0.1782 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7102 1.6289 0.4946 N 0 0 3 0 0 0 0 0 0 0 0 0 8.4866 3.9969 0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4612 2.8735 0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9932 5.4127 0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3722 5.6271 0.6924 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8229 3.1989 0.8916 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2496 4.5406 0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0808 6.5539 0.1724 N 0 0 3 0 0 0 0 0 0 0 0 0 8.6253 7.9471 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8065 9.0901 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3468 10.4651 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7017 10.7063 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5206 9.5708 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9881 8.1908 -0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2207 9.8785 -1.1857 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1666 1.6966 -1.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5141 1.1716 -1.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9411 0.9109 -1.6300 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9873 3.4066 -0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1413 4.7899 0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7709 1.5383 -1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7756 5.0736 -0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1056 0.6755 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3610 4.7642 1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 6.3881 0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7480 8.9031 1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7104 11.3537 0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1214 11.7829 -0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6292 7.3042 -0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6164 0.1575 -2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2774 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0331 0.0000 -2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 24 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 6 9 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 36 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > (403) 499 > (403) C17H14ClN7 > (403) 351.7975 > (403) abl499 > (403) abl-P499 > (403) 4-(Phenylamino)pyrazolo[3,4-d]pyrimidine deriv. 17 > (403) Use of a pharmacophore model for the design of EGF-R tyrosine kinase inhibitors: 4-(phenylamino)pyrazolo[3,4-d]pyrimidines. J Med Chem. 40: 3601 -16 (1997) > (403) 1997 > (403) v-abl > (403) 1 > (403) P > (403) TRAIN > (403) 1.18 $$$$ Structure122 csChFnd70/04180816192D 38 40 0 0 0 0 0 0 0 0999 V2000 1.2888 5.3040 -4.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2658 3.4366 -4.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 2.5516 -3.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4339 3.5266 -1.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4571 5.4126 -1.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3826 6.2814 -3.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5034 2.6876 0.0333 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5940 3.5600 1.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6231 5.4311 1.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5551 6.3916 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2245 6.1499 -6.4084 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1718 2.4898 -6.2848 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2521 8.0546 -6.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 0.5909 -6.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5812 8.2318 -0.0191 N 0 0 3 0 0 0 0 0 0 0 0 0 3.1833 9.1400 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7176 8.1994 -0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2984 9.1002 -1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3546 10.9378 -0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8281 11.8800 -0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2414 10.9876 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7210 6.3491 3.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7987 7.0774 4.5887 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5217 12.1648 -1.2728 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.3267 12.1699 0.3709 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3173 1.1124 -3.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3997 7.7197 -3.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6474 2.8229 2.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1065 8.5456 -5.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4766 8.5127 -5.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1945 8.5584 -7.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3695 0.1453 -5.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1786 -5.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0754 0.0000 -7.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4882 8.8947 0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6753 6.7646 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4921 8.3687 -1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8761 13.3146 -0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 25 1 0 0 0 0 22 23 3 0 0 0 0 M END > (50) 49 > (50) C18H13BrClN3O2 > (50) 418.6766 > (50) abl49 > (50) abl-P49 > (50) 34 > (50) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (50) 2005 > (50) Abl > (50) 1 > (50) P > (50) TRAIN > (50) .015 $$$$ csChFnd70/04180816192D 36 39 0 0 0 0 0 0 0 0999 V2000 4.5732 3.2062 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3367 1.7765 0.1266 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5008 1.0581 0.8450 N 0 0 3 0 0 0 0 0 0 0 0 0 5.9778 3.4693 0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5110 2.0761 1.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8212 4.7260 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5456 3.2117 2.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0868 4.5413 1.9292 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7935 2.0050 2.0225 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3470 6.1202 0.8041 N 0 0 3 0 0 0 0 0 0 0 0 0 7.2624 7.3426 1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5596 9.9169 1.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6510 8.7104 1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7862 7.1901 0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6882 8.3994 1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0766 9.7620 1.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7971 11.6277 1.9898 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5997 4.3441 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1993 5.4576 -1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0808 4.2999 -0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1766 5.3605 -0.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7730 6.4681 -1.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2840 6.5170 -2.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8647 7.6049 -2.8963 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5771 0.0000 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5807 3.1119 2.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3791 6.2500 0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4670 8.8315 1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2650 6.1264 0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8727 8.2809 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7846 10.7060 1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3749 5.4947 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6113 3.4357 0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.3247 -0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0609 7.2952 -2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9164 7.3598 -3.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 3 25 1 0 0 0 0 4 6 1 0 0 0 0 4 5 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 28 1 0 0 0 0 14 15 2 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 23 2 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 21 22 2 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 24 36 1 0 0 0 0 M END > (407) 503 > (407) C17H12ClN5O > (407) 337.7677 > (407) abl503 > (407) abl-P503 > (407) 4-(Phenylamino)pyrazolo[3,4-d]pyrimidine deriv. 24 > (407) Use of a pharmacophore model for the design of EGF-R tyrosine kinase inhibitors: 4-(phenylamino)pyrazolo[3,4-d]pyrimidines. J Med Chem. 40: 3601 -16 (1997) > (407) 1997 > (407) v-abl > (407) 1 > (407) P > (407) TRAIN > (407) .18 $$$$ csChFnd70/04180816192D 37 40 0 0 0 0 0 0 0 0999 V2000 1.1343 9.8512 0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2044 10.3794 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4892 9.6499 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7064 8.3834 0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6295 7.8547 1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3465 8.5896 1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0047 7.6432 0.1359 N 0 0 3 0 0 0 0 0 0 0 0 0 6.2660 8.3908 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4060 9.7862 -0.2655 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8272 10.1390 -0.6007 N 0 0 3 0 0 0 0 0 0 0 0 0 7.6716 7.7590 -0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6136 8.9129 -0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2183 6.3541 -0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6027 6.1784 -0.8290 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9838 8.6253 -1.0289 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4485 7.2926 -1.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3392 5.1842 -0.2796 N 0 0 3 0 0 0 0 0 0 0 0 0 7.9246 3.8029 -0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1268 2.6347 -0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7078 1.2715 -0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0828 1.0673 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8808 2.2282 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3072 3.5963 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.9308 2.3856 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.6065 1.9670 1.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1326 10.4263 0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0352 11.3637 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3242 10.0633 -1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7949 6.8705 1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0301 6.6099 0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1951 11.1059 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5657 7.1002 -1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3159 5.3217 -0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0527 2.7927 -1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0875 0.3633 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5344 0.0000 -0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9319 4.5027 0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 27 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 29 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 37 1 0 0 0 0 M END > (414) 510 > (414) C17H12Cl2N6 > (414) 371.228 > (414) abl510 > (414) abl-P510 > (414) 4-(Phenylamino)pyrazolo[3,4-d]pyrimidine deriv. 9 > (414) Use of a pharmacophore model for the design of EGF-R tyrosine kinase inhibitors: 4-(phenylamino)pyrazolo[3,4-d]pyrimidines. J Med Chem. 40: 3601 -16 (1997) > (414) 1997 > (414) v-abl > (414) 1 > (414) P > (414) TRAIN > (414) 1.98 $$$$ csChFnd70/04180816192D 36 39 0 0 0 0 0 0 0 0999 V2000 4.5937 3.2212 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3564 1.7847 0.1268 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5260 1.0631 0.8487 N 0 0 3 0 0 0 0 0 0 0 0 0 6.0049 3.4857 0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5407 2.0859 1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8518 4.7485 1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5845 3.2271 2.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1235 4.5629 1.9386 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8294 2.0145 2.0317 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3753 6.1490 0.8081 N 0 0 3 0 0 0 0 0 0 0 0 0 7.2948 7.3774 1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5927 9.9637 1.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6801 8.7515 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8260 7.2245 0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7317 8.4394 1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1170 9.8081 1.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8261 11.6825 2.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6157 4.3643 -0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2191 5.4835 -1.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0892 4.3189 -0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1823 5.3836 -0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 6.4999 -1.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3061 6.5448 -2.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8907 7.5471 -2.4049 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6029 0.0000 0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6243 3.1270 2.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4029 6.2794 0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4905 8.8731 1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3073 6.1560 0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9219 8.3206 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8280 10.7566 1.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4004 5.5192 -1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6178 3.4507 0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.3489 -0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7729 7.4122 -2.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5143 7.2874 -3.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 3 25 1 0 0 0 0 4 6 1 0 0 0 0 4 5 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 28 1 0 0 0 0 14 15 2 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 23 2 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 21 22 2 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 M END > (420) 516 > (420) C17H12ClN5O > (420) 337.7677 > (420) abl516 > (420) abl-P516 > (420) 4-(Phenylamino)pyrazolo[3,4-d]pyrimidine deriv. 26 > (420) Use of a pharmacophore model for the design of EGF-R tyrosine kinase inhibitors: 4-(phenylamino)pyrazolo[3,4-d]pyrimidines. J Med Chem. 40: 3601 -16 (1997) > (420) 1997 > (420) v-abl > (420) 1 > (420) P > (420) TRAIN > (420) 2.4 $$$$ csChFnd70/04180816192D 37 40 0 0 0 0 0 0 0 0999 V2000 4.7447 3.1912 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5097 1.7680 0.1255 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6685 1.0531 0.8409 N 0 0 3 0 0 0 0 0 0 0 0 0 6.1427 3.4534 0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6737 2.0666 1.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9816 4.7046 1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6983 3.1975 2.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2414 4.5208 1.9209 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9506 1.9961 2.0128 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5093 6.0920 0.8006 N 0 0 3 0 0 0 0 0 0 0 0 0 7.4202 7.3092 1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7151 9.8716 1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8110 8.6705 1.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9372 7.1577 0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8344 8.3618 1.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2252 9.7177 1.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9553 11.5745 1.9811 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7756 4.3234 -0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3740 5.4323 -1.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2632 4.2780 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3641 5.3323 -0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9640 6.4399 -1.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4706 6.4841 -2.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0514 7.5060 -2.3988 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7449 0.0000 0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7285 3.0983 2.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5461 6.2211 0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6325 8.7906 1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4142 6.0992 0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0135 8.2443 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9295 10.6577 1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5444 5.4671 -1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7967 3.4173 0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1929 5.2976 -0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9335 7.3432 -2.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4685 8.2768 -3.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.4759 -2.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 3 25 1 0 0 0 0 4 6 1 0 0 0 0 4 5 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 28 1 0 0 0 0 14 15 2 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 23 2 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 21 22 2 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > (421) 517 > (421) C17H13ClN6 > (421) 336.7829 > (421) abl517 > (421) abl-P517 > (421) 4-(Phenylamino)pyrazolo[3,4-d]pyrimidine deriv. 30 > (421) Use of a pharmacophore model for the design of EGF-R tyrosine kinase inhibitors: 4-(phenylamino)pyrazolo[3,4-d]pyrimidines. J Med Chem. 40: 3601 -16 (1997) > (421) 1997 > (421) v-abl > (421) 1 > (421) P > (421) TRAIN > (421) 3.6 $$$$ csChFnd70/04180816192D 37 40 0 0 0 0 0 0 0 0999 V2000 1.1357 9.8583 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 10.3870 -0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4929 9.6567 -0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7101 8.3892 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6322 7.8599 1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 8.5956 1.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0095 7.6481 0.1359 N 0 0 3 0 0 0 0 0 0 0 0 0 6.2721 8.3963 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4122 9.7930 -0.2657 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8347 10.1459 -0.6017 N 0 0 3 0 0 0 0 0 0 0 0 0 7.6789 7.7639 -0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6215 8.9187 -0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2262 6.3578 -0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6118 6.1819 -0.8288 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9928 8.6309 -1.0310 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4583 7.2970 -1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3464 5.1869 -0.2781 N 0 0 3 0 0 0 0 0 0 0 0 0 7.9325 3.8044 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1341 2.6351 -0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7166 1.2708 -0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0927 1.0681 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8904 2.2300 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3167 3.5979 0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.9362 2.3867 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1332 10.4340 0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0378 11.3721 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3288 10.0704 -1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7974 6.8747 1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0348 6.6139 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2028 11.1137 -0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5763 7.1042 -1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3222 5.3245 -0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0590 2.7925 -1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0964 0.3611 -1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5454 0.0000 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9649 2.0680 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9419 4.5053 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 26 1 0 0 0 0 3 4 2 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 28 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 22 2 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > (423) 519 > (423) C17H13ClN6 > (423) 336.7829 > (423) abl519 > (423) abl-P519 > (423) 4-(Phenylamino)pyrazolo[3,4-d]pyrimidine deriv. 8 > (423) Use of a pharmacophore model for the design of EGF-R tyrosine kinase inhibitors: 4-(phenylamino)pyrazolo[3,4-d]pyrimidines. J Med Chem. 40: 3601 -16 (1997) > (423) 1997 > (423) v-abl > (423) 1 > (423) P > (423) TRAIN > (423) 1.36 $$$$ csChFnd70/04180816192D 27 29 0 0 0 0 0 0 0 0999 V2000 1.3739 5.5255 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5507 6.1270 -0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 5.4130 -0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9489 4.0887 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7649 3.4863 0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4805 4.2061 0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.4552 1.4309 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2488 3.3639 -0.0380 N 0 0 3 0 0 0 0 0 0 0 0 0 6.5233 4.1224 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6606 5.5095 -0.1601 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0981 5.8778 -0.2994 N 0 0 3 0 0 0 0 0 0 0 0 0 7.9471 3.5128 -0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8977 4.6705 -0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5038 2.1246 -0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9049 1.9676 -0.4940 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2854 4.4026 -0.5286 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6179 0.9526 -0.2776 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7580 3.0848 -0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3703 6.0883 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 7.1564 -1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7559 5.8838 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 2.4568 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2663 2.3339 0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4675 6.8425 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5974 1.0822 -0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0161 0.0000 -0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8892 2.9080 -0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 M END > (426) 522 > (426) C11H9ClN6 > (426) 260.6853 > (426) abl522 > (426) abl-P522 > (426) pyrazolopyrimidine deriv. 6 > (426) Use of a pharmacophore model for the design of EGF-R tyrosine kinase inhibitors: 4-(phenylamino)pyrazolo[3,4-d]pyrimidines. J Med Chem. 40: 3601 -16 (1997) > (426) 1997 > (426) v-abl > (426) 1 > (426) P > (426) TRAIN > (426) .41 $$$$ Structure123 csChFnd70/04180816192D 42 44 0 0 0 0 0 0 0 0999 V2000 1.2785 5.2400 -4.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 3.3927 -4.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3231 2.5133 -3.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4186 3.4738 -1.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 5.3395 -1.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3709 6.2030 -3.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4861 2.6401 0.0203 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5751 3.4992 1.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6051 5.3499 1.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 6.3040 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 6.0807 -6.3433 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1613 2.4599 -6.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2455 7.9646 -6.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1412 0.5812 -6.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5653 8.1243 -0.0178 N 0 0 3 0 0 0 0 0 0 0 0 0 3.1492 9.0226 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6657 8.0923 -0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2342 8.9877 -1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2857 10.8108 -0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7747 11.7367 -0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2063 10.8505 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7019 6.2538 3.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7788 6.9711 4.5372 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3115 12.0173 0.3708 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.7216 8.0798 -1.4357 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2905 9.0874 -1.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3032 1.0895 -3.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3889 7.6259 -3.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6262 2.7671 2.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1121 8.4494 -5.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4565 8.4152 -5.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1899 8.4664 -7.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3438 0.1379 -5.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1725 -5.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 0.0000 -7.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4848 8.7801 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6242 6.6732 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5080 11.5076 -1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8186 13.1557 -0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0840 10.0117 -2.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6074 9.8149 -0.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3766 8.2040 -2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 28 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 24 1 0 0 0 0 22 23 3 0 0 0 0 25 26 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > (56) 55 > (56) C19H16ClN3O3 > (56) 369.8067 > (56) abl55 > (56) abl-P55 > (56) 40 > (56) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (56) 2005 > (56) Abl > (56) 1 > (56) P > (56) TRAIN > (56) .01 $$$$ Structure124 csChFnd70/04180816192D 42 44 0 0 0 0 0 0 0 0999 V2000 2.7227 4.8763 -0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6905 3.1324 -1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1407 2.2062 -1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6695 3.0138 -0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6906 4.7758 -0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1949 5.6899 -0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0952 2.1322 -0.6360 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5394 2.8494 -0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6773 4.5896 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2333 5.5862 -0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2756 5.7665 -1.0922 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2119 2.3478 -1.4805 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 7.5394 -0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2608 0.5690 -1.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3155 7.3013 -0.0220 N 0 0 3 0 0 0 0 0 0 0 0 0 8.8269 8.1443 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6560 8.8929 1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1541 9.7270 0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8228 9.8122 -0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9953 9.0662 -2.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5046 8.2274 -1.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2750 5.3390 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5425 5.9336 0.4515 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4692 7.2924 -3.5625 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.9685 10.4618 2.0708 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2864 10.2029 3.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6993 10.8571 -1.1747 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1020 0.8631 -1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2078 7.0340 -0.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6523 2.0845 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1512 8.0957 -1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8893 7.8139 0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 8.0612 -1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0713 0.2477 -2.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7482 0.0000 -0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1024 -1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3246 7.9216 0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1342 8.8260 2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5174 9.1351 -3.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1115 10.7648 4.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0528 10.7831 3.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1749 8.8635 3.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 29 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 24 1 0 0 0 0 22 23 3 0 0 0 0 25 26 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > (57) 56 > (57) C19H15Cl2N3O3 > (57) 404.2518 > (57) abl56 > (57) abl-P56 > (57) 41 > (57) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (57) 2005 > (57) Abl > (57) 1 > (57) P > (57) TRAIN > (57) .004 $$$$ Structure125 csChFnd70/04180816192D 45 47 0 0 0 0 0 0 0 0999 V2000 2.7328 4.8933 -0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7002 3.1433 -1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1555 2.2139 -1.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6896 3.0240 -0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7110 4.7923 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2101 5.7096 -0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1204 2.1393 -0.6384 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5696 2.8590 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7083 4.6051 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2592 5.6054 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2805 5.7869 -1.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2164 2.3562 -1.4858 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3973 7.5660 -0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2652 0.5711 -1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 7.3264 -0.0222 N 0 0 3 0 0 0 0 0 0 0 0 0 8.8586 8.1723 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6907 8.9233 1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1943 9.7603 0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8651 9.8459 -0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0346 9.0973 -2.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 8.2556 -1.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3116 5.3570 0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5836 5.9536 0.4529 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4995 7.3176 -3.5750 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.0115 10.4975 2.0781 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3270 10.2377 3.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7484 10.8941 -1.1788 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.4892 11.0292 5.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1165 0.8660 -1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2232 7.0584 -0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6865 2.0911 -0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1525 8.1244 -1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8967 7.8413 0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2317 8.0894 -1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1029 -1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0786 0.2486 -2.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7543 0.0000 -0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3476 7.9490 0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1672 8.8562 2.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5585 9.1663 -3.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0891 10.8199 3.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2151 8.8935 3.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7272 10.4471 4.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6011 12.3735 4.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9672 10.8311 6.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 30 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 24 1 0 0 0 0 22 23 3 0 0 0 0 25 26 1 0 0 0 0 26 28 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > (58) 57 > (58) C20H17Cl2N3O3 > (58) 418.2786 > (58) abl57 > (58) abl-P57 > (58) 42 > (58) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (58) 2005 > (58) Abl > (58) 1 > (58) P > (58) TRAIN > (58) 1.202 $$$$ Structure126 csChFnd70/04180816192D 39 41 0 0 0 0 0 0 0 0999 V2000 1.3833 5.6786 -5.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3577 3.6767 -5.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4319 2.7241 -3.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5348 3.7650 -1.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5606 5.7868 -1.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4829 6.7223 -3.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6073 2.8619 0.0217 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7035 3.7930 1.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7354 5.7985 1.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6645 6.8322 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3163 6.5893 -6.8748 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2581 2.6657 -6.7516 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3469 8.6310 -6.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 0.6299 -6.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6934 8.8047 -0.0204 N 0 0 3 0 0 0 0 0 0 0 0 0 3.4106 9.7782 -0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0541 8.7696 -0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7537 9.7389 -1.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8097 11.7159 -0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1713 12.7197 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4720 11.7588 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 6.7783 3.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9237 7.5556 4.9159 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4182 13.0229 0.3988 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.3656 8.7543 -1.5548 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9392 12.9293 -1.3286 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 1.1812 -3.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5029 8.2642 -3.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7591 2.9998 2.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6588 9.1198 -6.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2866 9.1744 -8.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1183 9.1558 -6.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1548 0.0000 -8.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5401 0.1502 -5.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1866 -5.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5224 9.5153 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0088 7.2317 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2185 14.2575 -0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5509 8.5742 -2.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 28 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 24 1 0 0 0 0 22 23 3 0 0 0 0 25 39 1 0 0 0 0 M END > (59) 58 > (59) C18H13Cl2N3O3 > (59) 390.225 > (59) abl58 > (59) abl-P58 > (59) 43 > (59) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (59) 2005 > (59) Abl > (59) 1 > (59) P > (59) TRAIN > (59) .191 $$$$ Structure127 csChFnd70/04180816192D 42 44 0 0 0 0 0 0 0 0999 V2000 2.7595 4.8862 -1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7157 3.1462 -1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1628 2.2081 -1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6999 2.9992 -0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7328 4.7575 -0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2399 5.6841 -0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 2.1057 -0.7673 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5744 2.8076 -0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7241 4.5427 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2838 5.5515 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3152 5.7888 -1.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2291 2.3774 -1.5743 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 7.5569 -0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2663 0.6016 -1.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3775 7.2621 -0.0222 N 0 0 3 0 0 0 0 0 0 0 0 0 8.8919 8.1063 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7210 8.8556 1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2211 9.6910 0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8921 9.7773 -0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0653 9.0302 -2.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5722 8.1895 -1.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3298 5.2751 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6035 5.8562 0.3967 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7672 7.4603 -3.1964 F 0 0 0 0 0 0 0 0 0 0 0 0 12.0353 10.4266 2.0774 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7707 10.8247 -1.1699 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.3510 10.1667 3.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1153 0.8679 -1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2616 7.0252 -0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6845 2.0333 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2039 8.1242 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9501 7.7967 0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2735 8.0987 -1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7573 0.0000 -0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1481 -2.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 0.3025 -2.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3932 7.8790 0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1979 8.7883 2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5896 9.0994 -3.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1155 10.7472 3.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2397 8.8255 3.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1759 10.7295 4.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 29 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 24 1 0 0 0 0 22 23 3 0 0 0 0 25 27 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 M END > (60) 59 > (60) C19H15ClFN3O3 > (60) 387.7972 > (60) abl59 > (60) abl-P59 > (60) 44 > (60) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (60) 2005 > (60) Abl > (60) 1 > (60) P > (60) TRAIN > (60) .066 $$$$ Structure128 csChFnd70/04180816192D 42 44 0 0 0 0 0 0 0 0999 V2000 2.4967 4.4901 -0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4710 2.8816 -1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8086 2.0324 -0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2146 2.7822 -0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2299 4.4073 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8505 5.2454 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5296 1.9741 -0.5393 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8579 2.6404 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9808 4.2457 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6487 5.1600 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1621 5.3063 -1.0085 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1111 2.1529 -1.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2649 6.9418 -0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1600 0.5125 -1.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7203 6.7420 -0.0197 N 0 0 3 0 0 0 0 0 0 0 0 0 8.1126 7.5187 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8765 8.2081 0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2566 8.9767 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 9.0556 -0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1097 8.3685 -1.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7366 7.5957 -1.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4503 4.9423 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6161 5.4950 0.4398 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6972 6.6578 -3.4184 Br 0 0 0 0 0 0 0 0 0 0 0 0 11.0071 9.6534 1.9084 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6010 10.0183 -1.0821 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.3792 9.4145 3.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7761 0.7935 -1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8593 6.4850 -0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8845 1.9386 -0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1214 7.4506 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7195 7.2071 0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0326 7.4152 -1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9100 0.2084 -2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 0.0000 -0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0779 -1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8049 7.3148 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3961 8.1463 2.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5904 8.4322 -3.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2765 8.1803 3.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1394 9.9319 4.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2426 9.9490 3.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 29 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 24 1 0 0 0 0 22 23 3 0 0 0 0 25 27 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 M END > (61) 60 > (61) C19H15BrClN3O3 > (61) 448.7028 > (61) abl60 > (61) abl-P60 > (61) 45 > (61) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (61) 2005 > (61) Abl > (61) 1 > (61) P > (61) TRAIN > (61) .003 $$$$ Structure129 csChFnd70/04180816192D 45 47 0 0 0 0 0 0 0 0999 V2000 2.7980 5.0219 -0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7670 3.2242 -1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2618 2.2727 -1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8350 3.1078 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8545 4.9240 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3128 5.8633 -0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3047 2.2022 -0.6274 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7911 2.9443 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9306 4.7381 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4421 5.7624 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3063 5.9366 -1.1275 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2452 2.4126 -1.5081 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4236 7.7643 -0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2979 0.5791 -1.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5243 7.5305 -0.0218 N 0 0 3 0 0 0 0 0 0 0 0 0 9.0807 8.3987 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9349 9.1697 1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4780 10.0289 0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1659 10.1167 -0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3129 9.3479 -2.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7781 8.4847 -1.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5747 5.5138 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8790 6.1290 0.4825 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8520 7.6483 -3.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3171 10.7854 2.1342 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0985 11.1936 -1.2108 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.6154 10.5187 3.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2237 0.8880 -1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3243 7.2488 -0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9384 2.1581 -0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9337 8.0545 0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2812 8.2974 -1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1453 8.3353 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0956 -1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 0.2432 -2.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7989 0.0000 -0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5019 8.1703 0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3977 9.1004 2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8504 9.4180 -3.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2993 6.3228 -3.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4673 7.6514 -3.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1195 8.3658 -4.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3445 11.1163 3.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5006 9.1387 4.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4657 11.0973 4.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 29 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 24 1 0 0 0 0 22 23 3 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > (62) 61 > (62) C20H18ClN3O3 > (62) 383.8335 > (62) abl61 > (62) abl-P61 > (62) 46 > (62) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (62) 2005 > (62) Abl > (62) 1 > (62) P > (62) TRAIN > (62) .004 $$$$ Structure131 csChFnd70/04180816192D 45 47 0 0 0 0 0 0 0 0999 V2000 2.7972 5.0081 -0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7639 3.2170 -1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2533 2.2658 -1.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8236 3.0948 -0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8455 4.9044 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3094 5.8435 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2879 2.1894 -0.6543 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7713 2.9259 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9131 4.7130 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4300 5.7367 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3111 5.9227 -1.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2451 2.4113 -1.5192 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4306 7.7435 -0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 0.5843 -1.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5145 7.4982 -0.0216 N 0 0 3 0 0 0 0 0 0 0 0 0 9.0660 8.3637 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9184 9.1321 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4568 9.9894 0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1416 10.0779 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2916 9.3127 -2.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7617 8.4499 -1.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5540 5.4826 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8557 6.0930 0.4633 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8142 11.0101 -1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6978 7.4906 -3.6587 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.2939 10.7436 2.1252 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5952 10.4768 3.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2134 0.8863 -1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3227 7.2239 -0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9141 2.1401 -0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9418 8.0251 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2844 8.2792 -1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1566 8.3150 -1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1052 -1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1270 0.2545 -2.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7962 0.0000 -0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4971 8.1351 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 9.0626 2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8274 9.3841 -3.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8821 10.1128 -1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8228 11.5443 -2.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9472 12.0477 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3282 11.0721 3.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4814 9.1008 4.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4433 11.0537 4.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 29 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 25 1 0 0 0 0 22 23 3 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 26 27 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > (64) 63 > (64) C20H18ClN3O3 > (64) 383.8335 > (64) abl63 > (64) abl-P63 > (64) 48 > (64) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (64) 2005 > (64) Abl > (64) 1 > (64) P > (64) TRAIN > (64) .003 $$$$ Structure132 csChFnd70/04180816192D 48 50 0 0 0 0 0 0 0 0999 V2000 2.7990 5.0251 -0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7683 3.2262 -1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2641 2.2740 -1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8383 3.1099 -0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8577 4.9275 -0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3150 5.8672 -0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3089 2.2037 -0.6258 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7961 2.9465 -0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9355 4.7417 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4461 5.7665 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 5.9403 -1.1284 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2457 2.4139 -1.5091 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4237 7.7692 -0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2986 0.5793 -1.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5283 7.5360 -0.0217 N 0 0 3 0 0 0 0 0 0 0 0 0 9.0850 8.4043 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9396 9.1758 1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4838 10.0361 0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1717 10.1244 -0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3193 9.3555 -2.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7841 8.4907 -1.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5809 5.5181 0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8863 6.1340 0.4819 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8501 11.0605 -1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8584 7.6540 -3.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3232 10.7933 2.1361 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6212 10.5260 3.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2262 0.8885 -1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3264 7.2536 -0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9441 2.1598 -0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9339 8.0598 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2819 8.3024 -1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1446 8.3404 -1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1365 0.2430 -2.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7994 0.0000 -0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0954 -1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5051 8.1762 0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4020 9.1062 2.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8575 9.4268 -3.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9222 10.1602 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8591 11.5960 -2.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9832 12.1024 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3069 6.3281 -3.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4727 7.6561 -3.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1260 8.3728 -4.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5066 9.1449 4.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4718 11.1051 4.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3493 11.1235 3.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 29 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 25 1 0 0 0 0 22 23 3 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > (65) 64 > (65) C21H21N3O3 > (65) 363.4152 > (65) abl64 > (65) abl-P64 > (65) 49 > (65) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (65) 2005 > (65) Abl > (65) 1 > (65) P > (65) TRAIN > (65) .005 $$$$ Structure133 csChFnd70/04180816192D 40 42 0 0 0 0 0 0 0 0999 V2000 2.3430 4.2685 -0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3714 2.7721 -1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6630 2.0226 -1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9598 2.7664 -0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9226 4.2792 -0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5954 5.0154 -0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2464 2.0867 -0.7969 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4436 2.8125 -0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4616 4.2249 -0.2953 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2508 5.0011 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0552 4.9858 -0.8103 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1115 2.0531 -1.3192 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0971 6.5096 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 0.5294 -1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2857 6.4734 -0.0147 N 0 0 3 0 0 0 0 0 0 0 0 0 7.6161 7.1933 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8406 6.6141 -0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1570 7.3301 -0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2489 8.6247 0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0280 9.2011 0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7120 8.4933 0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8983 9.5208 0.4419 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1816 9.2195 1.6684 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.3581 6.7646 -1.0954 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1843 5.4294 -1.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6751 0.8697 -1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5620 6.1681 -0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4600 2.2315 -0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.9471 -0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5622 6.7042 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7611 7.0401 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8849 0.3358 -2.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6953 0.0000 -0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 0.0899 -1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3877 7.0088 0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7676 5.6068 -1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1022 10.2080 1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 4.5961 -1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3989 5.5741 -2.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2229 5.0994 -2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 24 25 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > (66) 65 > (66) C17H15Cl2N3O3 > (66) 380.2298 > (66) abl65 > (66) abl-P65 > (66) 50 > (66) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (66) 2005 > (66) Abl > (66) 1 > (66) P > (66) TRAIN > (66) .389 $$$$ Structure134 csChFnd70/04180816192D 41 43 0 0 0 0 0 0 0 0999 V2000 2.4373 4.3910 1.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5313 2.8427 1.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8285 2.1098 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0884 2.9122 0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 4.4756 0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6437 5.2004 0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3728 2.2181 0.4667 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5612 2.9509 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5540 4.4839 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2627 5.2776 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 5.0928 1.6384 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3154 2.0612 1.9374 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1059 6.6717 1.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4794 0.4868 2.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2206 6.8111 -0.0158 N 0 0 3 0 0 0 0 0 0 0 0 0 7.4520 7.5655 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2083 6.9941 -1.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4284 7.7444 -2.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8916 9.0656 -1.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1374 9.6338 -0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9163 8.8921 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4197 10.0051 -2.4373 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9716 9.6086 1.5744 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.1715 7.1869 -3.5674 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6337 5.8231 -4.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8856 0.9167 1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5615 6.3927 0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5729 2.3436 -0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5494 5.0559 -0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9168 7.1724 2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3823 6.9572 0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.0899 1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7953 0.0219 0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3388 0.2375 2.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4291 0.0000 2.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3371 7.3596 0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8470 5.9662 -2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5001 10.6615 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6775 4.9563 -3.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4891 5.9696 -4.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3246 5.5029 -5.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 24 25 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > (67) 66 > (67) C18H16Cl2N2O3 > (67) 379.242 > (67) abl66 > (67) abl-P66 > (67) 51 > (67) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (67) 2005 > (67) Abl > (67) 1 > (67) P > (67) TRAIN > (67) .081 $$$$ Structure145 csChFnd70/04180816192D 61 64 0 0 0 0 0 0 0 0999 V2000 5.6713 12.1717 4.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6598 10.3397 4.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2920 9.4512 2.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9559 10.3864 1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9623 12.2366 1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3103 13.1099 2.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5781 9.5434 -0.0298 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2056 10.3792 -1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2635 12.2131 -1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6321 13.1758 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6658 14.9803 -0.0171 N 0 0 3 0 0 0 0 0 0 0 0 0 9.1715 15.8674 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6816 14.9406 0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1724 15.8249 1.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1528 17.6334 1.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6481 18.5559 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1609 17.6805 0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2740 18.8431 0.1624 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9582 13.0916 -2.9408 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5096 13.7886 -4.1309 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5621 4.0253 8.6407 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2997 4.7829 7.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2741 6.7785 7.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2776 2.1349 8.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5834 1.3869 10.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0188 2.2916 10.6423 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 4.1356 10.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9295 4.9115 9.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0332 13.0219 5.7086 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0422 7.5675 5.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0184 9.4314 5.6241 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0815 14.8892 5.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6530 14.9205 1.8199 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1401 15.9160 2.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2778 8.0396 2.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3135 14.5212 2.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6913 9.6404 -2.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6445 15.6327 -0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6949 13.5329 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3147 18.3216 1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6366 19.9636 1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6426 4.3347 6.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5223 4.3712 5.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9313 7.2265 7.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0515 7.1901 8.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3278 1.9032 7.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5098 1.5007 8.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2999 0.0000 9.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 1.5560 11.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.7367 11.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1891 4.3847 11.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1775 6.3041 9.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9581 4.7242 8.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3851 7.1195 5.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2649 7.1559 4.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4308 15.3270 5.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3155 15.3638 4.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5349 15.4010 6.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2296 15.0368 2.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5035 16.8231 1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8214 16.6474 3.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 36 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 17 2 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 19 20 3 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 30 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 M END > (68) 67 > (68) C25H27ClN4O4 > (68) 482.9657 > (68) abl67 > (68) abl-P67 > (68) 52 > (68) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (68) 2005 > (68) Abl > (68) 1 > (68) P > (68) TRAIN > (68) .002 $$$$ Structure146 csChFnd70/04180816192D 61 64 0 0 0 0 0 0 0 0999 V2000 8.4624 11.5165 -1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4292 9.7207 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9225 8.7669 -1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4967 9.5984 -0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5185 11.4128 -0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9784 12.3541 -0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9650 8.6906 -0.6554 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4520 9.4292 -0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5942 11.2209 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1071 12.2471 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1919 14.0132 -0.0224 N 0 0 3 0 0 0 0 0 0 0 0 0 14.7481 14.8813 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6028 15.6522 1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1453 16.5111 0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8325 16.5989 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9798 15.8302 -2.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4449 14.9668 -1.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3780 14.0030 -3.6686 Cl 0 0 0 0 0 0 0 0 0 0 0 0 16.2395 11.9927 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5448 12.6049 0.4630 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4379 3.7979 -2.6108 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1877 4.4454 -2.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 6.4067 -2.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4744 1.9729 -3.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6243 1.3311 -3.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7802 2.3918 -4.6312 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7207 4.1775 -4.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5615 4.8479 -3.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9722 12.4333 -1.1242 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9565 7.0810 -1.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9063 8.9127 -1.5233 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0921 14.2589 -0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9846 17.2676 2.1295 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2837 17.0011 3.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7643 17.6755 -1.2140 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.8826 7.3840 -1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9917 13.7382 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5981 8.6412 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1718 14.6520 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0664 15.5833 2.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5168 15.9008 -3.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6901 3.8597 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0220 4.1146 -3.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6316 6.9923 -3.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2998 6.7375 -0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1889 1.8378 -4.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0993 1.2146 -2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6474 0.0000 -3.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 1.4015 -2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0900 4.9049 -5.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.3306 -2.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5201 6.1887 -3.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2613 4.7589 -5.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4589 6.4952 -0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7908 6.7501 -2.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8147 14.8318 -1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6045 14.5414 0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9482 14.7959 -1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1338 17.5796 4.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0133 17.5985 3.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1691 15.6217 4.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 3 4 2 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 37 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 38 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 19 20 3 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 30 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 M END > (69) 68 > (69) C25H26Cl2N4O4 > (69) 517.4108 > (69) abl68 > (69) abl-P68 > (69) 53 > (69) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (69) 2005 > (69) Abl > (69) 1 > (69) P > (69) TRAIN > (69) .001 $$$$ Structure147 csChFnd70/04180816192D 61 64 0 0 0 0 0 0 0 0999 V2000 8.4455 11.5676 -0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4169 9.7685 -1.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9130 8.8188 -1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4855 9.6577 -0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5026 11.4754 -0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9597 12.4125 -0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9563 8.7538 -0.6019 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4419 9.4993 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5795 11.2948 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0895 12.3173 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1696 14.0868 -0.0232 N 0 0 3 0 0 0 0 0 0 0 0 0 14.7266 14.9554 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5817 15.7275 1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1248 16.5875 0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8124 16.6753 -0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9588 15.9060 -2.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4240 15.0405 -1.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2607 13.9901 -3.8250 Br 0 0 0 0 0 0 0 0 0 0 0 0 16.2230 12.0742 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5269 12.6924 0.4915 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4403 3.8167 -2.5395 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1888 4.4719 -2.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1299 6.4364 -2.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4825 1.9853 -3.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6336 1.3366 -3.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7906 2.3832 -4.5556 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7254 4.1746 -4.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5652 4.8521 -3.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9527 12.4804 -1.1272 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9510 7.1188 -1.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8960 8.9536 -1.4918 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0677 14.3096 -0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9646 17.3451 2.1292 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2634 17.0785 3.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7453 17.7526 -1.2168 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.8766 7.4331 -1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9695 13.7991 -0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5901 8.7144 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1458 14.7277 0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0452 15.6585 2.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4958 15.9767 -3.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6889 3.8988 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0279 4.1318 -3.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6297 7.0095 -3.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2908 6.7765 -0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2017 1.8397 -4.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1062 1.2382 -2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6612 0.0000 -3.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9345 1.4176 -2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0963 4.8906 -5.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.3383 -2.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5194 6.1977 -3.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2697 4.7524 -5.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4512 6.5456 -0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7901 6.7786 -2.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7886 14.8787 -1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5761 14.6065 0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9261 14.8392 -1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1142 17.6579 4.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9921 17.6758 3.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1492 15.6982 4.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 3 4 2 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 37 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 38 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 19 20 3 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 30 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 M END > (70) 69 > (70) C25H26BrClN4O4 > (70) 561.8618 > (70) abl69 > (70) abl-P69 > (70) 54 > (70) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (70) 2005 > (70) Abl > (70) 1 > (70) P > (70) TRAIN > (70) .001 $$$$ Structure148 csChFnd70/04180816192D 64 67 0 0 0 0 0 0 0 0999 V2000 8.5424 11.6658 -1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5112 9.8493 -1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0219 8.8878 -1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6116 9.7320 -0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6311 11.5672 -0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0734 12.5164 -0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0968 8.8167 -0.6332 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5986 9.5669 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7396 11.3795 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2354 12.4146 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3185 14.2012 -0.0220 N 0 0 3 0 0 0 0 0 0 0 0 0 14.8910 15.0785 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7543 15.8576 1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3133 16.7264 0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0082 16.8158 -0.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1461 16.0389 -2.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5959 15.1655 -1.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6602 14.3198 -3.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4010 12.1634 0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7192 12.7854 0.4866 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4755 3.8481 -2.5999 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2430 4.5067 -2.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1860 6.4904 -2.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5155 2.0003 -3.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6466 1.3481 -3.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7941 2.4123 -4.6394 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7310 4.2199 -4.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5906 4.9013 -3.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0351 12.5902 -1.1390 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0268 7.1763 -1.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9735 9.0290 -1.5228 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1535 14.4371 -0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1614 17.4910 2.1563 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4526 17.2207 3.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9605 17.9048 -1.2239 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.9835 7.4887 -1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0848 13.9163 -0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7580 8.7723 -0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2853 14.8477 0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2118 15.7872 2.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6888 16.1105 -3.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1131 12.9808 -3.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2611 14.3221 -3.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9298 15.0451 -4.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7494 3.9218 -1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0886 4.1672 -3.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6795 7.0754 -3.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3402 6.8299 -0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2401 1.8581 -4.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1463 1.2404 -2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6724 0.0000 -3.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9424 1.4252 -2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0945 4.9487 -5.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.3804 -2.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5463 6.2588 -3.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3005 4.8052 -5.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5333 6.5913 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8726 6.8367 -2.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0202 14.9756 -1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8618 15.0139 -1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6689 14.7305 0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3119 17.8057 4.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1683 17.8243 3.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3370 15.8263 4.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 3 4 2 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 37 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 38 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 3 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 30 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 M END > (71) 70 > (71) C26H29ClN4O4 > (71) 496.9925 > (71) abl70 > (71) abl-P70 > (71) 55 > (71) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (71) 2005 > (71) Abl > (71) 1 > (71) P > (71) TRAIN > (71) .001 $$$$ Structure149 csChFnd70/04180816192D 67 70 0 0 0 0 0 0 0 0999 V2000 8.5422 11.6666 -1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5112 9.8499 -1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0218 8.8882 -1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6117 9.7326 -0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6313 11.5681 -0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0732 12.5172 -0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0968 8.8172 -0.6328 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5988 9.5675 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7397 11.3803 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2355 12.4155 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3185 14.2025 -0.0229 N 0 0 3 0 0 0 0 0 0 0 0 0 14.8908 15.0794 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7540 15.8589 1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3138 16.7271 0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0084 16.8150 -0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1468 16.0386 -2.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5962 15.1659 -1.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6606 14.3208 -3.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4014 12.1646 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7196 12.7866 0.4857 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 3.8484 -2.6031 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2431 4.5071 -2.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1860 6.4907 -2.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5157 2.0006 -3.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6469 1.3483 -3.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7948 2.4126 -4.6438 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7314 4.2204 -4.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5911 4.9017 -3.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0348 12.5910 -1.1394 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0269 7.1767 -1.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9734 9.0295 -1.5242 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1532 14.4380 -0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1619 17.4924 2.1539 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4530 17.2235 3.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7042 17.7592 -1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9835 7.4890 -1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0845 13.9171 -0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7582 8.7729 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2853 14.8490 0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2113 15.7896 2.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6902 16.1096 -3.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1128 12.9815 -3.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2612 14.3237 -3.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9307 15.0463 -4.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7490 3.9220 -1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0892 4.1676 -3.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6799 7.0759 -3.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3397 6.8304 -0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2408 1.8583 -4.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1463 1.2403 -2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6728 0.0000 -3.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9420 1.4253 -2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0953 4.9493 -5.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.3808 -2.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 6.2593 -3.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3014 4.8058 -5.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5328 6.5916 -0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8730 6.8373 -2.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0198 14.9766 -1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8613 15.0148 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6685 14.7313 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3125 17.8087 4.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1688 17.8277 3.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3368 15.8291 4.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7862 16.8493 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7134 18.2993 -2.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8392 18.8116 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 3 4 2 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 37 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 38 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 3 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 30 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 M END > (72) 71 > (72) C27H32N4O4 > (72) 476.5742 > (72) abl71 > (72) abl-P71 > (72) 56 > (72) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (72) 2005 > (72) Abl > (72) 1 > (72) P > (72) TRAIN > (72) .002 $$$$ Structure150 csChFnd70/04180816192D 64 67 0 0 0 0 0 0 0 0999 V2000 8.5180 11.5921 -1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4844 9.7846 -1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9876 8.8247 -1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5723 9.6616 -0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 11.4879 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0440 12.4354 -0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0501 8.7478 -0.6594 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5469 9.4913 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6899 11.2948 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1931 12.3278 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2783 14.1055 -0.0213 N 0 0 3 0 0 0 0 0 0 0 0 0 14.8444 14.9791 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7038 15.7541 1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2569 16.6188 0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9493 16.7080 -0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0926 15.9358 -2.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5474 15.0665 -1.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4755 14.0977 -3.6910 Cl 0 0 0 0 0 0 0 0 0 0 0 0 16.3459 12.0716 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6597 12.6878 0.4681 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4606 3.8229 -2.6277 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2220 4.4746 -2.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1678 6.4488 -2.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4972 1.9857 -3.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6351 1.3399 -3.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7854 2.4074 -4.6616 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7255 4.2049 -4.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5784 4.8799 -3.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0180 12.5151 -1.1318 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0022 7.1276 -1.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9518 8.9714 -1.5334 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1386 14.3527 -0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1010 17.3795 2.1493 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3945 17.1104 3.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6375 17.6490 -1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9475 7.4325 -1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0573 13.8285 -0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7006 8.6982 -0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2513 14.7483 0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1631 15.6842 2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6345 16.0073 -3.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7276 3.8851 -1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0618 4.1415 -3.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6623 7.0384 -3.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3281 6.7820 -0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2165 1.8498 -4.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1263 1.2227 -2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 0.0000 -3.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9361 1.4108 -2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0909 4.9370 -5.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.3591 -2.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5367 6.2292 -3.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2830 4.7900 -5.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5080 6.5381 -0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8422 6.7945 -2.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0005 14.8932 -1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8530 14.9294 -1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6544 14.6373 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1157 17.7118 3.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2788 15.7218 4.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2498 17.6923 4.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7152 16.7432 -1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6473 18.1879 -2.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7710 18.6961 -0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 3 4 2 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 37 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 38 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 19 20 3 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 30 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 M END > (73) 72 > (73) C26H29ClN4O4 > (73) 496.9925 > (73) abl72 > (73) abl-P72 > (73) 57 > (73) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (73) 2005 > (73) Abl > (73) 1 > (73) P > (73) TRAIN > (73) .001 $$$$ Structure151 csChFnd70/04180816192D 64 67 0 0 0 0 0 0 0 0999 V2000 7.9536 13.0253 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9204 11.2346 -1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4096 10.2834 -1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9796 11.1126 -0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0013 12.9220 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4654 13.8607 -0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4438 10.2073 -0.6536 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9268 10.9438 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0685 12.7307 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5855 13.7540 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6700 15.5153 -0.0224 N 0 0 3 0 0 0 0 0 0 0 0 0 14.2220 16.3810 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0744 17.1498 1.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6127 18.0064 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2981 18.0940 -0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4477 17.3274 -2.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9169 16.4663 -1.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8530 15.5050 -3.6587 Cl 0 0 0 0 0 0 0 0 0 0 0 0 15.7094 13.5002 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0111 14.1110 0.4617 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9217 3.4233 -2.8219 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4674 13.9397 -1.1212 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4017 10.4288 -1.5192 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5869 15.7604 -0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4498 18.7608 2.1237 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7507 18.4950 3.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2247 19.1676 -1.2107 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 2.6963 -2.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2865 0.7517 -3.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3338 0.0000 -1.8279 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 0.6777 -1.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9606 2.6215 -1.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4517 8.6020 -1.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6342 7.9295 -2.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6878 5.9736 -2.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 5.3011 -2.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3698 8.9042 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4787 15.2409 -0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0697 10.1580 -0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6529 16.1523 0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5396 17.0811 2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9832 17.3977 -3.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0980 16.0421 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4407 16.2959 -1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3131 16.3316 -1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4838 19.0908 3.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6364 17.1194 4.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5986 19.0720 4.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5440 2.9509 -1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4399 3.2843 -3.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1967 -3.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8560 0.4982 -4.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7501 0.0688 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6926 0.4219 -2.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2570 3.1548 -1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3730 2.8748 -0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2838 8.2721 -2.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9528 8.0179 -0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8022 8.2595 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1332 8.5136 -3.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5198 5.6436 -3.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1888 5.3895 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3692 5.8852 -3.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0382 5.6310 -1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 23 1 0 0 0 0 3 4 2 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 38 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 14 15 2 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 19 20 3 0 0 0 0 21 36 1 0 0 0 0 21 28 1 0 0 0 0 21 32 1 0 0 0 0 22 24 1 0 0 0 0 23 33 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > (74) 73 > (74) C26H28Cl2N4O4 > (74) 531.4376 > (74) abl73 > (74) abl-P73 > (74) 58 > (74) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (74) 2005 > (74) Abl > (74) 1 > (74) P > (74) TRAIN > (74) .001 $$$$ Structure152 csChFnd70/04180816192D 67 70 0 0 0 0 0 0 0 0999 V2000 10.2989 14.2457 -1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2654 12.4381 -1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7685 11.4779 -1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3533 12.3149 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3753 14.1413 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8249 15.0889 -0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8313 11.4011 -0.6597 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3282 12.1446 -0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4713 13.9482 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9744 14.9812 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0597 16.7590 -0.0226 N 0 0 3 0 0 0 0 0 0 0 0 0 16.6262 17.6328 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4865 18.4087 1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0393 19.2733 0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7310 19.3618 -0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8727 18.5880 -2.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3276 17.7189 -1.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2537 16.7486 -3.6929 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18.1275 14.7251 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4414 15.3414 0.4660 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4607 3.8230 -3.1894 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7989 15.1686 -1.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7325 11.6248 -1.5334 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9195 17.0063 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8841 20.0349 2.1435 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1786 19.7666 3.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6756 20.4454 -1.2221 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4974 1.9859 -3.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6352 1.3399 -3.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7853 2.4076 -5.2232 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7254 4.2051 -4.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5784 4.8800 -4.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2221 4.4748 -2.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1680 6.4490 -2.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0025 7.1278 -2.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9485 9.1020 -2.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7830 9.7808 -1.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7285 10.0858 -1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8384 16.4821 -0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4818 11.3514 -0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0329 17.4020 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9466 18.3394 2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4132 18.6589 -3.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6337 17.5829 -1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4353 17.2907 0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7812 17.5469 -1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0631 18.3781 4.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0343 20.3489 4.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8998 20.3679 3.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2165 1.8499 -4.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1264 1.2227 -2.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 0.0000 -4.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9361 1.4108 -2.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0906 4.9374 -5.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.3592 -3.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5367 6.2296 -4.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2829 4.7904 -5.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7277 3.8852 -1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0618 4.1417 -3.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6623 7.0386 -3.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3282 6.7820 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5082 6.5382 -1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8423 6.7948 -3.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4428 9.6916 -3.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1087 9.4350 -0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6228 9.4478 -2.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2887 9.1912 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 23 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 39 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 14 15 2 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 19 20 3 0 0 0 0 21 33 1 0 0 0 0 21 28 1 0 0 0 0 21 32 1 0 0 0 0 22 24 1 0 0 0 0 23 37 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 M END > (75) 74 > (75) C27H30Cl2N4O4 > (75) 545.4644 > (75) abl74 > (75) abl-P74 > (75) 59 > (75) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (75) 2005 > (75) Abl > (75) 1 > (75) P > (75) TRAIN > (75) .003 $$$$ Structure153 csChFnd70/04180816192D 65 68 0 0 0 0 0 0 0 0999 V2000 10.2807 11.6136 -1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2472 9.8060 -1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7503 8.8459 -1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3350 9.6829 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3570 11.5092 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8067 12.4568 -0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8130 8.7691 -0.6597 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3099 9.5125 -0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4530 11.3161 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9561 12.3491 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0414 14.1269 -0.0226 N 0 0 3 0 0 0 0 0 0 0 0 0 16.6079 15.0007 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4682 15.7766 1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0210 16.6412 0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7128 16.7297 -0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8545 15.9560 -2.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3093 15.0868 -1.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2354 14.1165 -3.6929 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18.1093 12.0930 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4232 12.7093 0.4660 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2228 3.8439 -2.6281 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7806 12.5365 -1.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7143 8.9927 -1.5334 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9013 14.3742 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8659 17.4028 2.1435 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1604 17.1345 3.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6574 17.8133 -1.2221 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2595 2.0074 -3.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3983 1.3514 -3.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5146 2.4110 -4.6959 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4779 4.2474 -4.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3391 4.9037 -3.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7532 1.7592 -5.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7648 7.1488 -1.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9303 6.4699 -2.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9843 4.4957 -2.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7102 7.4538 -1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8200 13.8500 -0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4636 8.7193 -0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0146 14.7699 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9283 15.7073 2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3950 16.0268 -3.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4171 14.6586 0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7630 14.9148 -1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6155 14.9509 -1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8815 17.7359 3.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0449 15.7460 4.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0161 17.7168 4.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9638 1.8742 -4.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9056 1.2475 -2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4232 0.0000 -3.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7046 1.4517 -2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8318 5.0075 -5.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7737 4.3808 -2.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3142 6.2550 -3.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0328 4.8033 -5.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8032 -3.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1285 2.5668 -6.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8240 0.4241 -5.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6046 6.8157 -2.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2705 6.5591 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0904 6.8030 -0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4246 7.0596 -3.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4900 3.9061 -1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8241 4.1627 -3.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 23 1 0 0 0 0 3 4 2 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 38 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 14 15 2 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 19 20 3 0 0 0 0 21 36 1 0 0 0 0 21 28 1 0 0 0 0 21 32 1 0 0 0 0 22 24 1 0 0 0 0 23 34 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 M END > (76) 75 > (76) C26H29Cl2N5O3 > (76) 530.4528 > (76) abl75 > (76) abl-P75 > (76) 60 > (76) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (76) 2005 > (76) Abl > (76) 1 > (76) P > (76) TRAIN > (76) .001 $$$$ Structure154 csChFnd70/04180816192D 68 71 0 0 0 0 0 0 0 0999 V2000 11.8774 11.6669 -1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8437 9.8509 -1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3537 8.8865 -1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9457 9.7273 -0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9677 11.5620 -0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4104 12.5139 -0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4305 8.8092 -0.6628 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9343 9.5561 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0780 11.3680 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5742 12.4058 -0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6599 14.1916 -0.0227 N 0 0 3 0 0 0 0 0 0 0 0 0 18.2336 15.0695 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0979 15.8490 1.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6578 16.7176 0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3528 16.8064 -0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4905 16.0291 -2.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9383 15.1560 -1.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8594 14.1812 -3.7099 Cl 0 0 0 0 0 0 0 0 0 0 0 0 19.7419 12.1484 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0618 12.7676 0.4681 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7963 3.8616 -2.6402 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3705 12.5940 -1.1369 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3038 9.0339 -1.5405 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4916 14.4401 -0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5066 17.4826 2.1534 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7978 17.2131 3.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3062 17.8950 -1.2277 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8332 2.0167 -3.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9634 1.3576 -3.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0758 2.4221 -4.7175 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 4.2670 -4.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9086 4.9261 -3.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3063 1.7673 -5.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3545 7.1815 -1.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5116 6.4996 -2.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5658 4.5163 -2.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3130 3.0803 -6.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3134 7.4879 -1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4238 13.9135 -0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0932 8.7593 -0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6284 14.8376 0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5555 15.7793 2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0335 16.1003 -3.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1999 15.0194 -1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0099 14.7258 0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3573 14.9831 -1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6575 17.7981 4.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5131 17.8171 3.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6818 15.8182 4.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5406 1.8829 -4.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4823 1.2532 -2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9885 0.0000 -3.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2666 1.4584 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3898 5.0305 -5.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3315 4.4009 -2.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8835 6.2837 -3.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6055 4.8253 -5.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3826 0.5208 -5.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6245 1.5925 -3.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1982 6.8469 -2.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8626 6.5892 -0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6679 6.8342 -0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0035 7.0919 -3.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0739 3.9241 -1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4095 4.1817 -3.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.5944 -6.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2365 4.3266 -5.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9946 3.2551 -7.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 23 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 39 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 14 15 2 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 19 20 3 0 0 0 0 21 36 1 0 0 0 0 21 28 1 0 0 0 0 21 32 1 0 0 0 0 22 24 1 0 0 0 0 23 34 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 37 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 M END > (77) 76 > (77) C27H31Cl2N5O3 > (77) 544.4796 > (77) abl76 > (77) abl-P76 > (77) 61 > (77) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (77) 2005 > (77) Abl > (77) 1 > (77) P > (77) TRAIN > (77) .001 $$$$ Structure155 csChFnd70/04180816192D 71 74 0 0 0 0 0 0 0 0999 V2000 10.2781 12.9411 -1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2446 11.1340 -1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7475 10.1741 -1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3318 11.0109 -0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3537 12.8369 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8038 13.7842 -0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8094 10.0973 -0.6596 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3060 10.8406 -0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4490 12.6438 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9525 13.6765 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0378 15.4539 -0.0226 N 0 0 3 0 0 0 0 0 0 0 0 0 16.6039 16.3275 -0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4640 17.1033 1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0164 17.9677 0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7080 18.0561 -0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8498 17.2825 -2.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3051 16.4136 -1.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2314 15.4436 -3.6921 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18.1049 13.4204 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4184 14.0366 0.4659 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2216 5.1734 -2.6274 N 0 0 3 0 0 0 0 0 0 0 0 0 8.7785 13.8639 -1.1315 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7122 10.3208 -1.5330 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8991 15.7012 -0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8611 18.7290 2.1430 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1557 18.4609 3.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6521 19.1394 -1.2217 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2583 3.3374 -3.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3975 2.6815 -3.3773 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5140 3.7409 -4.6948 N 0 0 3 0 0 0 0 0 0 0 0 0 2.4773 5.5768 -4.1785 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3380 6.2329 -3.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7530 3.0892 -5.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7627 8.4774 -1.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9286 7.7988 -2.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9826 5.8251 -2.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4324 0.7851 -3.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5705 6.6435 -5.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7074 8.7824 -1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8172 15.1771 -0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4594 10.0477 -0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0112 16.0967 0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9243 17.0339 2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3902 17.3534 -3.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6135 16.2776 -1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4148 15.9854 0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7607 16.2415 -1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8772 19.0619 3.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0403 17.0726 4.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0113 19.0430 4.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9623 3.2042 -4.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 2.5776 -2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7039 2.7818 -2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7733 5.7102 -2.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3131 7.5839 -3.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0316 6.1326 -5.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.1332 -3.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1285 3.8966 -6.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8238 1.7543 -5.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6023 8.1445 -2.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2683 7.8880 -0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0890 8.1317 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4230 8.3883 -3.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4881 5.2356 -1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8221 5.4921 -3.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0901 0.0000 -2.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1070 0.3183 -4.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1251 0.6858 -5.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2463 6.1745 -5.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5435 8.0052 -5.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2758 6.5109 -6.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 23 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 40 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 19 20 3 0 0 0 0 21 36 1 0 0 0 0 21 28 1 0 0 0 0 21 32 1 0 0 0 0 22 24 1 0 0 0 0 23 34 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 37 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 38 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 M END > (78) 77 > (78) C28H33Cl2N5O3 > (78) 558.5064 > (78) abl77 > (78) abl-P77 > (78) 62 > (78) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (78) 2005 > (78) Abl > (78) 1 > (78) P > (78) TRAIN > (78) .001 $$$$ Structure156 csChFnd70/04180816192D 71 74 0 0 0 0 0 0 0 0999 V2000 13.1177 11.6693 -1.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0840 9.8530 -1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5944 8.8883 -1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1867 9.7293 -0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2088 11.5644 -0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6510 12.5165 -0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6719 8.8111 -0.6629 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1759 9.5581 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3197 11.3704 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8156 12.4084 -0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9013 14.1947 -0.0227 N 0 0 3 0 0 0 0 0 0 0 0 0 19.4754 15.0727 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3399 15.8523 1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9001 16.7211 0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5952 16.8099 -0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7327 16.0325 -2.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1802 15.1592 -1.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1010 14.1842 -3.7106 Cl 0 0 0 0 0 0 0 0 0 0 0 0 20.9839 12.1510 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3041 12.7703 0.4682 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0356 3.8624 -2.6407 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6105 12.5966 -1.1371 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5438 9.0358 -1.5408 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7317 14.4432 -0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7490 17.4863 2.1538 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0400 17.2167 3.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5491 17.8989 -1.2279 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0725 2.0171 -3.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2024 1.3579 -3.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3144 2.4226 -4.7185 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2775 4.2678 -4.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1477 4.9272 -3.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5945 7.1830 -1.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7512 6.5010 -2.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8055 4.5173 -2.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7078 2.3988 -6.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5511 3.0809 -6.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5446 1.7676 -5.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5541 7.4895 -1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6645 13.9164 -0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3352 8.7611 -0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8696 14.8407 0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7973 15.7827 2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2758 16.1037 -3.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4397 15.0226 -1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2500 14.7289 0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5975 14.9863 -1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9241 15.8215 4.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8999 17.8019 4.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7551 17.8210 3.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7800 1.8832 -4.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7217 1.2535 -2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2274 0.0000 -3.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5053 1.4587 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6283 5.0316 -5.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5700 4.4018 -2.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 6.2851 -3.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8448 4.8264 -5.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4384 6.8484 -2.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1027 6.5906 -0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9074 6.8356 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2431 7.0934 -3.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3136 3.9249 -1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6493 4.1827 -3.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 2.2240 -5.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3344 -7.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7841 1.1521 -7.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2329 3.2557 -7.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4746 4.3276 -5.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6209 0.5209 -5.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8626 1.5928 -3.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 23 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 40 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 19 20 3 0 0 0 0 21 35 1 0 0 0 0 21 28 1 0 0 0 0 21 32 1 0 0 0 0 22 24 1 0 0 0 0 23 33 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 38 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 37 38 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 M END > (79) 78 > (79) C28H33Cl2N5O3 > (79) 558.5064 > (79) abl78 > (79) abl-P78 > (79) 63 > (79) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (79) 2005 > (79) Abl > (79) 1 > (79) P > (79) TRAIN > (79) .001 $$$$ Structure157 csChFnd70/04180816192D 62 65 0 0 0 0 0 0 0 0999 V2000 8.5069 11.6136 -1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4734 9.8060 -1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9766 8.8459 -1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5613 9.6829 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5832 11.5092 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0329 12.4568 -0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0392 8.7691 -0.6597 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5362 9.5125 -0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6792 11.3161 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1823 12.3491 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2676 14.1269 -0.0226 N 0 0 3 0 0 0 0 0 0 0 0 0 14.8341 15.0007 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6945 15.7766 1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2472 16.6412 0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9391 16.7297 -0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0806 15.9560 -2.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5355 15.0868 -1.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4616 14.1165 -3.6929 Cl 0 0 0 0 0 0 0 0 0 0 0 0 16.3355 12.0930 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6494 12.7093 0.4660 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4491 3.8439 -2.6281 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0069 12.5365 -1.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9405 8.9927 -1.5334 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1275 14.3742 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0921 17.4028 2.1435 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3865 17.1345 3.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8837 17.8133 -1.2221 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4858 2.0074 -3.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6246 1.3514 -3.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7409 2.4110 -4.6959 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7041 4.2474 -4.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5654 4.9037 -3.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9910 7.1488 -1.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1564 6.4699 -2.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2105 4.4957 -2.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9365 7.4538 -1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0463 13.8500 -0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6898 8.7193 -0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2409 14.7699 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1546 15.7073 2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6211 16.0268 -3.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6434 14.6586 0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9893 14.9148 -1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8416 14.9509 -1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1077 17.7359 3.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2711 15.7460 4.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2424 17.7168 4.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1899 1.8742 -4.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1319 1.2475 -2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6495 0.0000 -3.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9308 1.4517 -2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 2.2648 -5.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0580 5.0075 -5.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.3808 -2.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 6.2550 -3.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2591 4.8033 -5.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8309 6.8157 -2.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4968 6.5591 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3166 6.8030 -0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6507 7.0596 -3.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7162 3.9061 -1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0504 4.1627 -3.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 23 1 0 0 0 0 3 4 2 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 37 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 38 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 14 15 2 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 17 2 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 19 20 3 0 0 0 0 21 35 1 0 0 0 0 21 28 1 0 0 0 0 21 32 1 0 0 0 0 22 24 1 0 0 0 0 23 33 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 M END > (80) 79 > (80) C25H27Cl2N5O3 > (80) 516.426 > (80) abl79 > (80) abl-P79 > (80) 64 > (80) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (80) 2005 > (80) Abl > (80) 1 > (80) P > (80) TRAIN > (80) .001 $$$$ Structure158 csChFnd70/04180816192D 69 72 0 0 0 0 0 0 0 0999 V2000 12.6259 10.7944 -0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4143 9.0112 -1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8112 7.9139 -1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4663 8.5847 -0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6683 10.3876 -0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2234 11.4772 -0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8427 7.5356 -0.7349 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4016 8.1225 -0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7214 9.8911 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3379 11.0600 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5979 12.8086 -0.0368 N 0 0 3 0 0 0 0 0 0 0 0 0 19.2289 13.5261 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1782 14.1888 1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7948 14.8985 0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4617 14.9455 -0.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5146 14.2849 -2.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9051 13.5699 -1.9943 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7202 12.7413 -3.7081 Cl 0 0 0 0 0 0 0 0 0 0 0 0 20.4415 10.4954 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8061 10.9749 0.3546 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8406 3.6147 -2.5882 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2283 11.8549 -1.0509 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8130 8.3587 -1.4947 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5293 13.6593 -0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7268 15.5490 2.0801 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0260 15.3307 3.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4863 15.8355 -1.2925 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6908 1.8006 -3.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7810 1.3341 -3.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9876 2.4876 -4.6160 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1374 4.3017 -4.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0471 4.7681 -3.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6813 6.5315 -1.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7938 6.0415 -2.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6528 4.0851 -2.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1754 2.0172 -4.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3611 3.3153 -6.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2308 3.2342 -7.7982 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6340 6.5420 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3741 12.8529 -0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4680 7.2249 -0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6491 13.5396 0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6579 14.1518 2.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0359 14.3234 -3.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4188 14.1255 -1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3101 14.3563 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0882 13.8724 0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 22.9452 15.8084 4.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8219 16.0525 3.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7763 13.9647 4.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3552 1.6182 -4.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2730 0.9712 -2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6680 0.0000 -3.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1238 1.4828 -2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5551 5.1311 -5.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4728 4.4841 -2.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1600 6.1024 -3.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7042 4.6196 -5.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4627 6.1361 -2.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1438 5.8818 -0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0124 6.4367 -0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3313 6.6911 -3.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1153 3.4354 -1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4342 3.6898 -3.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1140 0.7266 -5.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4721 2.0342 -3.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0031 -6.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4785 4.6139 -5.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7814 4.0245 -8.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 23 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 40 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 19 20 3 0 0 0 0 21 35 1 0 0 0 0 21 28 1 0 0 0 0 21 32 1 0 0 0 0 22 24 1 0 0 0 0 23 33 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 36 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 M END > (81) 80 > (81) C27H31Cl2N5O4 > (81) 560.479 > (81) abl80 > (81) abl-P80 > (81) 65 > (81) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (81) 2005 > (81) Abl > (81) 1 > (81) P > (81) TRAIN > (81) .001 $$$$ Structure159 csChFnd70/04180816192D 68 71 0 0 0 0 0 0 0 0999 V2000 10.0759 11.7676 -1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1142 9.9358 -1.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6402 9.0285 -1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1755 9.9441 -0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1250 11.7943 -0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5530 12.6871 -0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6744 9.0825 -0.4516 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1267 9.8997 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1969 11.7322 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6744 12.7137 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6884 14.5173 -0.1181 N 0 0 3 0 0 0 0 0 0 0 0 0 16.2577 15.4356 -0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9646 16.3643 1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5204 17.2725 0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3690 17.2519 -0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6633 16.3259 -2.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1157 15.4130 -1.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2340 14.2517 -3.6797 Cl 0 0 0 0 0 0 0 0 0 0 0 0 17.8053 12.5901 0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0813 13.2708 0.8580 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3912 3.6862 -3.0549 N 0 0 3 0 0 0 0 0 0 0 0 0 8.5554 12.6370 -1.7047 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6293 9.0463 -1.8979 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6018 14.5029 -1.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2152 18.1837 2.2074 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3532 18.0292 3.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3173 18.3902 -1.0309 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.7523 7.1816 -1.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9634 6.4152 -2.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0951 4.4187 -2.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0840 3.9202 -4.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1956 3.3985 -5.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0655 1.4298 -5.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4793 0.6723 -3.7110 N 0 0 3 0 0 0 0 0 0 0 0 0 3.2896 1.4979 -2.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2094 1.8624 -2.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5608 0.6902 -3.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6555 7.6171 -1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5111 14.0982 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2998 9.1464 0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6099 15.1477 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3030 16.3796 2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3255 16.3123 -3.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3070 15.0310 -1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9914 14.8814 -0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5427 15.0195 -2.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9893 18.4259 3.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4126 16.6739 4.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0003 18.8699 4.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7062 6.8123 -2.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1667 6.6743 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0094 6.7844 -1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5490 6.9225 -3.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4696 3.9083 -1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0786 4.0502 -3.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2934 5.2916 -5.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0024 3.1164 -5.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2832 3.9153 -4.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8806 3.9279 -6.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1402 1.0538 -6.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3464 0.8919 -5.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6188 2.7268 -1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1400 0.6277 -1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7322 0.9682 -3.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9147 1.6961 -1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 -4.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1622 0.0439 -2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0970 2.0394 -3.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 23 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 39 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 14 15 2 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 19 20 3 0 0 0 0 21 30 1 0 0 0 0 21 31 1 0 0 0 0 21 36 1 0 0 0 0 22 24 1 0 0 0 0 23 28 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 M END > (82) 81 > (82) C27H31Cl2N5O3 > (82) 544.4796 > (82) abl81 > (82) abl-P81 > (82) 66 > (82) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (82) 2005 > (82) Abl > (82) 1 > (82) P > (82) TRAIN > (82) .001 $$$$ Structure160 csChFnd70/04180816192D 63 66 0 0 0 0 0 0 0 0999 V2000 9.1228 11.5375 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0896 9.7466 -1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5788 8.7955 -1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1488 9.6247 -0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1705 11.4341 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6346 12.3729 -0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6131 8.7194 -0.6536 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0960 9.4559 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2377 11.2428 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7548 12.2662 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8393 14.0275 -0.0224 N 0 0 3 0 0 0 0 0 0 0 0 0 15.3912 14.8931 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2436 15.6619 1.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7819 16.5185 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4673 16.6061 -0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6169 15.8395 -2.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0861 14.9785 -1.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0222 14.0172 -3.6587 Cl 0 0 0 0 0 0 0 0 0 0 0 0 16.8786 12.0124 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1803 12.6231 0.4617 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1120 3.8400 -2.6037 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6366 12.4519 -1.1212 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5709 8.9409 -1.5192 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7561 14.2726 -0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6190 17.2729 2.1237 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9199 17.0071 3.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3939 17.6797 -1.2107 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6210 7.1141 -1.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8034 6.4416 -2.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8570 4.4858 -2.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1483 2.0220 -3.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3063 1.3439 -3.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3286 2.4078 -4.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3633 4.3042 -4.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2326 4.8967 -3.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 7.4163 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6479 13.7531 -0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2389 8.6701 -0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8221 14.6645 0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7087 15.5932 2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1524 15.9098 -3.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2672 14.5542 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6099 14.8080 -1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4823 14.8437 -1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6530 17.6029 3.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8056 15.6315 4.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7678 17.5841 4.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4530 6.7842 -2.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1220 6.5300 -0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9714 6.7716 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3024 7.0257 -3.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 3.9017 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6890 4.1558 -3.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7941 1.8978 -4.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8426 1.2789 -2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3332 0.0000 -3.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6653 1.4513 -2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9401 2.2608 -5.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9653 -4.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7164 5.0755 -5.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7075 4.4583 -2.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2618 6.2413 -3.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8827 4.7590 -5.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 23 1 0 0 0 0 3 4 2 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 37 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 38 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 14 15 2 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 17 2 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 19 20 3 0 0 0 0 21 30 1 0 0 0 0 21 31 1 0 0 0 0 21 35 1 0 0 0 0 22 24 1 0 0 0 0 23 28 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 M END > (83) 82 > (83) C26H28Cl2N4O3 > (83) 515.4382 > (83) abl82 > (83) abl-P82 > (83) 67 > (83) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (83) 2005 > (83) Abl > (83) 1 > (83) P > (83) TRAIN > (83) .001 $$$$ Structure161 csChFnd70/04180816192D 64 67 0 0 0 0 0 0 0 0999 V2000 10.6534 11.5535 -1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6199 9.7457 -1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1232 8.7857 -1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7079 9.6226 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7298 11.4491 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1795 12.3966 -0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1858 8.7088 -0.6597 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6828 9.4523 -0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8258 11.2560 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3289 12.2890 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4142 14.0668 -0.0226 N 0 0 3 0 0 0 0 0 0 0 0 0 16.9807 14.9406 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8412 15.7165 1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3939 16.5811 0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0857 16.6695 -0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2273 15.8958 -2.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6821 15.0267 -1.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6082 14.0564 -3.6929 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18.4822 12.0328 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7960 12.6492 0.4660 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5957 3.7838 -2.6281 N 0 0 3 0 0 0 0 0 0 0 0 0 9.1534 12.4764 -1.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0871 8.9324 -1.5334 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2740 14.3141 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2388 17.3427 2.1435 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5332 17.0744 3.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0303 17.7533 -1.2221 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.1376 7.0886 -1.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3031 6.4098 -2.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3571 4.4355 -2.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6324 1.9486 -3.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8038 1.3676 -3.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5737 1.6233 -2.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6073 3.5328 -1.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4706 4.0511 -1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8497 1.1521 -2.6183 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0831 7.3936 -1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1929 13.7898 -0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8365 8.6591 -0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3875 14.7097 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3012 15.6472 2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7679 15.9667 -3.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1358 14.8546 -1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9882 14.8907 -1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7899 14.5985 0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2544 17.6757 3.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4178 15.6858 4.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3890 17.6568 4.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9774 6.7555 -2.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6433 6.4990 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4633 6.7428 -0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7973 6.9994 -3.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8628 3.8459 -1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1969 4.1025 -3.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5075 1.7856 -4.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0879 1.1626 -2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3544 2.1411 -4.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8278 0.0000 -4.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9937 0.8112 -1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1392 4.3406 -2.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7765 3.7125 -0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9317 3.2552 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5022 5.4153 -0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2822 -1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 23 1 0 0 0 0 3 4 2 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 38 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 14 15 2 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 19 20 3 0 0 0 0 21 30 1 0 0 0 0 21 31 1 0 0 0 0 21 35 1 0 0 0 0 22 24 1 0 0 0 0 23 28 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 36 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > (84) 83 > (84) C26H28Cl2N4O4 > (84) 531.4376 > (84) abl83 > (84) abl-P83 > (84) 68 > (84) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (84) 2005 > (84) Abl > (84) 1 > (84) P > (84) TRAIN > (84) .001 $$$$ Structure163 csChFnd70/04180816192D 54 57 0 0 0 0 0 0 0 0999 V2000 8.0218 9.6930 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9886 7.9022 -1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4778 6.9510 -1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0479 7.7802 -0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0697 9.5896 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5337 10.5285 -0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5122 6.8749 -0.6536 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9952 7.6115 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1370 9.3983 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6540 10.4218 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7385 12.1832 -0.0224 N 0 0 3 0 0 0 0 0 0 0 0 0 14.2905 13.0489 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1429 13.8176 1.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6813 14.6742 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3666 14.7618 -0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5162 13.9952 -2.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9854 13.1342 -1.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9214 12.1729 -3.6588 Cl 0 0 0 0 0 0 0 0 0 0 0 0 15.7780 10.1680 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0797 10.7786 0.4617 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7559 2.6411 -2.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5356 10.6075 -1.1212 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4698 7.0964 -1.5192 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6552 12.4282 -0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5183 15.4287 2.1237 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8193 15.1630 3.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2933 15.8355 -1.2107 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5200 5.2695 -1.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7024 4.5970 -2.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0156 1.9971 -2.6029 N 0 0 3 0 0 0 0 0 0 0 0 0 1.6872 2.2622 -1.6506 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3588 1.5249 -2.3061 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8229 0.7322 -3.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5269 1.0277 -3.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4381 5.5717 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5469 11.9088 -0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1383 6.8256 -0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7212 12.8202 0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6079 13.7489 2.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0517 14.0655 -3.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5879 2.3112 -3.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2569 2.0569 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1663 12.7099 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5089 12.9637 -1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3812 12.9995 -1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5524 15.7587 3.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7049 13.7872 4.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6671 15.7399 4.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3520 4.9396 -2.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0210 4.6854 -0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2014 5.1812 -3.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8704 4.9270 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 -4.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3338 0.5804 -5.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 23 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 36 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 15 2 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 17 2 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 19 20 3 0 0 0 0 21 30 1 0 0 0 0 21 29 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 23 28 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 34 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 M END > (86) 85 > (86) C23H20Cl2N6O3 > (86) 499.3554 > (86) abl85 > (86) abl-P85 > (86) 70 > (86) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (86) 2005 > (86) Abl > (86) 1 > (86) P > (86) TRAIN > (86) .002 $$$$ Structure164 csChFnd70/04180816192D 55 58 0 0 0 0 0 0 0 0999 V2000 8.7643 9.1974 -0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7311 7.4067 -1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2202 6.4556 -1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7901 7.2848 -0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8118 9.0940 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2760 10.0328 -0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2543 6.3795 -0.6535 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7372 7.1160 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8789 8.9028 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3959 9.9261 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4804 11.6873 -0.0224 N 0 0 3 0 0 0 0 0 0 0 0 0 15.0323 12.5529 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8847 13.3216 1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4229 14.1782 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1082 14.2658 -0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2579 13.4992 -2.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7272 12.6382 -1.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6634 11.6770 -3.6584 Cl 0 0 0 0 0 0 0 0 0 0 0 0 16.5196 9.6723 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8212 10.2830 0.4617 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4987 2.1461 -2.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2783 10.1118 -1.1211 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2125 6.6010 -1.5191 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3978 11.9323 -0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2599 14.9325 2.1235 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5610 14.6667 3.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0347 15.3393 -1.2106 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2626 4.7744 -1.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4451 4.1019 -2.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7584 1.5023 -2.6026 N 0 0 3 0 0 0 0 0 0 0 0 0 3.0090 1.3047 -4.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4609 0.6949 -3.9345 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1697 0.4838 -2.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5913 0.9813 -1.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1805 5.0765 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2893 11.4129 -0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8800 6.3303 -0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4633 12.3242 0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3498 13.2529 2.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7933 13.5695 -3.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3307 1.8162 -3.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9997 1.5621 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1240 12.5035 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9087 12.2140 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2514 12.4678 -1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2940 15.2625 3.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4466 13.2912 4.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4087 15.2437 4.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0945 4.4445 -2.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7635 4.1903 -0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 4.6860 -3.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6132 4.4319 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5935 1.6026 -5.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 -1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7755 0.9706 -0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 23 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 36 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 15 2 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 17 2 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 19 20 3 0 0 0 0 21 30 1 0 0 0 0 21 29 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 23 28 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 34 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 M END > (87) 86 > (87) C24H21Cl2N5O3 > (87) 498.3676 > (87) abl86 > (87) abl-P86 > (87) 71 > (87) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (87) 2005 > (87) Abl > (87) 1 > (87) P > (87) TRAIN > (87) .002 $$$$ Structure165 csChFnd70/04180816192D 69 72 0 0 0 0 0 0 0 0999 V2000 9.8490 15.4864 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8159 13.6955 -1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3050 12.7444 -1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8750 13.5736 -0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8967 15.3829 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3609 16.3216 -0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3392 12.6683 -0.6536 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8221 13.4048 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9639 15.1917 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4810 16.2150 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5655 17.9763 -0.0224 N 0 0 3 0 0 0 0 0 0 0 0 0 16.1173 18.8419 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9697 19.6106 1.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5081 20.4672 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1933 20.5548 -0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3430 19.7883 -2.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8122 18.9272 -1.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7484 17.9660 -3.6586 Cl 0 0 0 0 0 0 0 0 0 0 0 0 17.6048 15.9612 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9063 16.5718 0.4617 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5834 8.4347 -2.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3630 16.4006 -1.1212 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2972 12.8898 -1.5191 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4825 18.2213 -0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3450 21.2217 2.1236 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6460 20.9559 3.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1199 21.6284 -1.2107 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.3473 11.0631 -1.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5299 10.3906 -2.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8383 7.7890 -2.6036 N 0 0 3 0 0 0 0 0 0 0 0 0 4.8399 5.9114 -2.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0045 5.2880 -3.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0060 3.4104 -3.3675 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2419 2.7297 -3.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3004 0.7842 -3.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3314 0.0000 -2.3847 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0579 0.6324 -2.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 2.5763 -2.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2653 11.3652 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3741 17.7019 -0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9651 12.6190 -0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5482 18.6133 0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4348 19.5419 2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8784 19.8585 -3.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4153 8.1048 -3.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0844 7.8506 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9935 18.5030 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3362 18.7568 -1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2086 18.7925 -1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3791 21.5515 3.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5316 19.5803 4.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4938 21.5328 4.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1793 10.7331 -2.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8483 10.4789 -0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0288 10.9747 -3.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6979 10.7205 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0231 8.1501 -1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6598 5.5638 -3.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3288 5.3096 -1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1845 5.6356 -2.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5155 5.8898 -4.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6203 2.9960 -2.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5185 3.3408 -4.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2628 -3.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8593 0.5207 -4.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7519 0.0012 -1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6971 0.3644 -3.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3373 3.0756 -2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4503 2.8402 -0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 23 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 40 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 19 20 3 0 0 0 0 21 30 1 0 0 0 0 21 29 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 23 28 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 M END > (88) 87 > (88) C27H31Cl2N5O4 > (88) 560.479 > (88) abl87 > (88) abl-P87 > (88) 72 > (88) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (88) 2005 > (88) Abl > (88) 1 > (88) P > (88) TRAIN > (88) .003 $$$$ Structure167 csChFnd70/04180816192D 66 69 0 0 0 0 0 0 0 0999 V2000 10.4038 12.3019 -1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3703 10.4943 -1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8735 9.5344 -1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4581 10.3712 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4800 12.1975 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9298 13.1450 -0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9359 9.4575 -0.6597 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 10.2009 -0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5759 12.0045 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0790 13.0374 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1643 14.8150 -0.0226 N 0 0 3 0 0 0 0 0 0 0 0 0 16.7308 15.6889 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5910 16.4648 1.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1437 17.3293 0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8355 17.4177 -0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9772 16.6441 -2.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4321 15.7749 -1.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3583 14.8046 -3.6927 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18.2321 12.7812 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5458 13.3975 0.4660 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1076 5.1844 -2.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9039 13.2247 -1.1316 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8375 9.6811 -1.5333 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0245 15.0624 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9886 18.0908 2.1434 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2830 17.8225 3.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7800 18.5013 -1.2220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8880 7.8373 -1.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0536 7.1585 -2.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2732 4.5056 -2.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3467 2.5548 -3.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5012 1.8683 -3.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4654 2.1990 -1.7185 N 0 0 3 0 0 0 0 0 0 0 0 0 2.3253 4.0675 -1.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1356 4.8198 -1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7400 1.3987 -1.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8333 8.1422 -1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9432 14.5382 -0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5864 9.4078 -0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1376 15.4580 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0512 16.3954 2.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5176 16.7149 -3.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9473 4.8514 -3.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6134 4.5948 -1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7387 15.6390 -1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5403 15.3467 0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8862 15.6029 -1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1676 16.4341 4.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1388 18.4049 4.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0043 18.4238 3.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7278 7.5043 -2.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3938 7.2477 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5479 7.7481 -3.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2138 7.4916 -0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7214 5.1813 -3.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1094 2.3273 -4.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 1.8853 -1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9091 2.5254 -4.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5475 0.4760 -3.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7386 4.7145 -2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5175 4.2727 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7160 4.1860 0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0330 6.2104 -0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 0.0000 -2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6635 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0588 1.9384 -2.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 23 1 0 0 0 0 3 4 2 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 38 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 14 15 2 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 19 20 3 0 0 0 0 21 30 1 0 0 0 0 21 29 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 23 28 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 M END > (90) 89 > (90) C27H30Cl2N4O3 > (90) 529.465 > (90) abl89 > (90) abl-P89 > (90) 74 > (90) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (90) 2005 > (90) Abl > (90) 1 > (90) P > (90) TRAIN > (90) .004 $$$$ Structure168 csChFnd70/04180816192D 60 63 0 0 0 0 0 0 0 0999 V2000 8.5881 9.6094 -1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5547 7.8093 -1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0516 6.8532 -1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6297 7.6867 -0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6515 9.5055 -0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1078 10.4491 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1015 6.7767 -0.6570 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5923 7.5170 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7347 9.3132 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2440 10.3419 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3290 12.1122 -0.0225 N 0 0 3 0 0 0 0 0 0 0 0 0 14.8890 12.9824 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7458 13.7552 1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2921 14.6162 0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9810 14.7042 -0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1262 13.9337 -2.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5875 13.0682 -1.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5180 12.1019 -3.6775 Cl 0 0 0 0 0 0 0 0 0 0 0 0 16.3841 10.0868 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6926 10.7005 0.4641 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0942 10.5285 -1.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0282 6.9993 -1.5271 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2144 12.3586 -0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1335 15.3745 2.1347 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4308 15.1074 3.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9175 15.7834 -1.2170 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0785 5.1631 -1.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2515 4.4871 -2.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3246 2.5443 -2.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4868 1.8607 -2.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4553 2.1900 -1.1523 N 0 0 3 0 0 0 0 0 0 0 0 0 2.3158 4.0508 -0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1186 4.8000 -0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7369 1.3930 -1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0117 5.4668 -1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1211 11.8364 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7411 6.7271 -0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3065 12.7525 0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2081 13.6861 2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6645 14.0043 -3.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7281 12.6417 0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0725 12.8968 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9339 12.9328 -1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1573 15.7062 3.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3159 13.7246 4.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2831 15.6873 4.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9148 4.8314 -2.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5821 4.5759 -0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7007 5.1599 -3.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0844 2.3178 -3.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9217 1.8777 -1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8972 2.5151 -3.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5331 0.4740 -2.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7315 4.6951 -1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5113 4.2551 0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6966 4.1688 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0164 6.1850 -0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8769 0.0000 -1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6568 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0586 1.9305 -2.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 36 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 16 17 2 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 19 20 3 0 0 0 0 21 23 1 0 0 0 0 22 27 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > (91) 90 > (91) C25H26Cl2N4O3 > (91) 501.4114 > (91) abl90 > (91) abl-P90 > (91) 75 > (91) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (91) 2005 > (91) Abl > (91) 1 > (91) P > (91) TRAIN > (91) .007 $$$$ Structure169 csChFnd70/04180816192D 63 66 0 0 0 0 0 0 0 0999 V2000 6.3627 12.6911 -1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3293 10.8932 -1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8243 9.9384 -1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4004 10.7708 -0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4222 12.5872 -0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8804 13.5297 -0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8704 9.8619 -0.6561 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3592 10.6014 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5015 12.3952 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0127 13.4226 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0975 15.1908 -0.0225 N 0 0 3 0 0 0 0 0 0 0 0 0 12.6556 16.0599 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5112 16.8316 1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0556 17.6915 0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7436 17.7795 -0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8899 17.0099 -2.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3532 16.1455 -1.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2851 15.1804 -3.6729 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14.1488 13.1678 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4555 13.7809 0.4635 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8708 13.6090 -1.1256 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8048 10.0843 -1.5251 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9908 15.4368 -0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8959 18.4489 2.1319 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1942 18.1821 3.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6777 18.8572 -1.2154 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8550 8.2504 -1.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0842 5.6119 -2.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2424 4.9166 -2.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3085 2.9632 -2.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3094 2.5902 -4.3262 N 0 0 3 0 0 0 0 0 0 0 0 0 4.0996 3.1916 -4.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1168 5.1519 -3.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2505 0.7412 -4.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0305 7.5753 -2.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7844 8.5538 -1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8937 14.9153 -0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5066 9.8125 -0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0763 15.8303 0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9743 16.7626 2.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4275 17.0804 -3.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5038 15.7196 0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8478 15.9744 -1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7119 16.0103 -1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9223 18.7801 3.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0793 16.8011 4.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0453 18.7613 4.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6902 7.9192 -2.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3580 7.6640 -0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6958 5.0314 -1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5165 5.1919 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6142 5.5347 -3.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9209 2.3441 -1.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4668 -2.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6989 2.5715 -3.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8182 2.8613 -5.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5338 5.7737 -5.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4447 5.5953 -3.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9151 0.3510 -4.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0018 0.5008 -5.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7906 0.0000 -3.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1952 7.9066 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5275 8.1617 -3.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 3 4 2 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 37 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 38 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 16 17 2 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 19 20 3 0 0 0 0 21 23 1 0 0 0 0 22 27 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 27 35 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 28 35 1 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 M END > (92) 91 > (92) C26H28Cl2N4O3 > (92) 515.4382 > (92) abl91 > (92) abl-P91 > (92) 76 > (92) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (92) 2005 > (92) Abl > (92) 1 > (92) P > (92) TRAIN > (92) .008 $$$$ Structure171 csChFnd70/04180816192D 57 60 0 0 0 0 0 0 0 0999 V2000 5.1780 9.9118 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0189 8.1267 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 7.1283 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1248 7.9025 -0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2736 9.7064 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7756 10.6944 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5522 6.9504 -0.8783 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1139 7.6352 -0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3832 9.4126 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9446 10.4833 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1538 12.2372 0.1518 N 0 0 3 0 0 0 0 0 0 0 0 0 11.6181 13.1195 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8220 13.8166 0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2724 14.6897 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5187 14.8656 -1.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3182 14.1704 -2.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8739 13.2929 -2.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3699 12.4213 -3.7112 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.1076 10.1252 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4756 10.6905 -0.5766 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7273 10.8744 0.4779 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 7.3740 -0.2055 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9764 12.6862 0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4531 15.3742 1.1775 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0435 15.2762 2.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3351 15.9600 -2.5223 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3407 5.5486 -0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6945 4.7756 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5794 2.8376 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5303 2.6294 -2.1005 N 0 0 3 0 0 0 0 0 0 0 0 0 3.1254 3.3066 -2.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2866 5.2585 -2.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2385 0.8002 -2.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3315 5.7538 -0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8856 12.0707 0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2226 6.8130 -1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2849 12.8576 0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6287 13.6792 2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5123 14.3093 -4.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7178 13.2994 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8030 12.8381 1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 13.3032 -0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7771 15.8757 3.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0043 13.9151 3.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0369 15.9632 3.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4868 4.9088 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7514 4.9286 1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5512 5.4502 -0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7140 2.1608 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3990 2.2876 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2529 2.6275 -2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0678 3.0972 -4.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1685 5.9408 -3.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4811 5.7566 -3.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.3604 -2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 0.6830 -3.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2912 0.0000 -2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 35 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 16 17 2 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 19 20 3 0 0 0 0 21 23 1 0 0 0 0 22 27 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 M END > (93) 93 > (93) C24H24Cl2N4O3 > (93) 487.3846 > (93) abl93 > (93) abl-P93 > (93) 78 > (93) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (93) 2005 > (93) Abl > (93) 1 > (93) P > (93) TRAIN > (93) .229 $$$$ Structure172 csChFnd70/04180816192D 56 59 0 0 0 0 0 0 0 0999 V2000 3.5225 10.0178 4.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5105 8.1851 4.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1434 7.2957 2.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8083 8.2309 1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8154 10.0817 1.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 10.9560 2.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4311 7.3869 -0.0293 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0598 8.2225 -1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1182 10.0571 -1.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4863 11.0208 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5200 12.8258 -0.0180 N 0 0 3 0 0 0 0 0 0 0 0 0 7.0271 13.7137 0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5388 12.7867 0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 13.6672 1.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0112 15.4714 1.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5067 16.4001 1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0171 15.5273 0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1304 16.6924 0.1609 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8144 10.9354 -2.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3666 11.6320 -4.1322 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8839 10.8690 5.7094 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 7.2770 5.6257 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9329 12.7369 5.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8829 16.5726 2.2338 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1217 4.6236 7.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 2.6347 6.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2995 1.8460 8.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4811 2.2965 10.1253 N 0 0 3 0 0 0 0 0 0 0 0 0 2.5755 4.1979 10.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3091 5.0568 8.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9535 1.4116 11.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8913 5.4123 5.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1285 5.8836 2.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1664 12.3677 2.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5458 7.4829 -2.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4982 13.4783 -0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5519 11.3785 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2020 12.9463 1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4984 17.8082 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3856 13.2495 6.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2829 13.1745 5.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1672 13.2118 4.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8224 5.1635 7.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1070 2.3172 5.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2870 2.1007 6.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.3669 8.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2255 0.4282 8.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2701 4.7079 10.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4281 4.4884 11.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6218 4.5609 8.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3599 6.4698 8.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9885 0.0000 11.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8505 1.7680 12.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6304 1.8101 12.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1139 5.0006 4.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2346 4.9636 5.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 14 15 2 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 19 20 3 0 0 0 0 21 23 1 0 0 0 0 22 32 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 25 32 1 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > (94) 94 > (94) C24H24Cl2N4O2 > (94) 471.3852 > (94) abl94 > (94) abl-P94 > (94) 81 > (94) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (94) 2005 > (94) Abl > (94) 1 > (94) P > (94) TRAIN > (94) .021 $$$$ Structure173 csChFnd70/04180816192D 68 71 0 0 0 0 0 0 0 0999 V2000 11.6932 5.8193 -1.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9254 4.7742 -3.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8802 3.3480 -3.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6419 2.9334 -3.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4073 3.9964 -1.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4049 5.4422 -1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5928 1.5483 -3.9493 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2376 1.1283 -3.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1023 2.1088 -1.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1832 3.5754 -1.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9855 4.5740 0.2223 N 0 0 3 0 0 0 0 0 0 0 0 0 18.4532 5.7356 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2218 5.7465 -1.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6762 6.8963 -2.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3648 8.0390 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5944 8.0276 0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1356 6.8824 1.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9030 1.6166 -1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3313 1.2261 -0.9356 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7276 7.2266 -0.9404 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2200 5.1732 -3.6963 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5856 8.2392 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7940 9.1685 -1.3082 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5918 4.7092 -5.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8996 3.6288 -7.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9470 4.2271 -7.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7652 3.8989 -6.1513 N 0 0 3 0 0 0 0 0 0 0 0 0 3.3650 4.9720 -4.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3001 4.3961 -4.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8452 4.2803 -6.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5126 4.0586 -5.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2673 9.1454 2.1258 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4296 6.9060 -3.9810 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3750 9.1020 3.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6535 5.6961 -5.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3625 10.9521 -1.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2757 2.5506 -4.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9855 6.2547 0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9471 0.0000 -4.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5319 4.4704 1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6865 4.8585 -2.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5363 6.8739 2.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8919 7.3286 1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8491 8.8424 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6703 9.3193 0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6282 6.1599 -5.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7807 3.8923 -8.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9137 2.1740 -6.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9368 5.6781 -8.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4430 3.4464 -8.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3577 6.4196 -4.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4385 4.7326 -3.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3049 2.9532 -3.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7532 5.2078 -2.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4065 3.3940 -7.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0262 -5.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7043 5.7038 -7.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4009 4.1618 -6.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4533 2.6416 -4.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 21.1680 9.8872 4.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0144 9.6936 3.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2619 7.6917 4.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2166 6.0330 -5.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3794 5.8401 -6.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7724 4.2924 -4.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6214 11.7088 -2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5988 10.8356 -3.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5380 11.6726 -0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 38 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 42 1 0 0 0 0 18 19 3 0 0 0 0 20 22 1 0 0 0 0 21 31 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 24 31 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 M END > (95) 95 > (95) C27H32N4O5 > (95) 492.5736 > (95) abl95 > (95) abl-P95 > (95) 82 > (95) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (95) 2005 > (95) Abl > (95) 1 > (95) P > (95) TRAIN > (95) .035 $$$$ Structure174 csChFnd70/04180816192D 60 63 0 0 0 0 0 0 0 0999 V2000 3.5182 10.0214 4.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5068 8.1884 4.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1394 7.2995 2.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8034 8.2351 1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8099 10.0864 1.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1576 10.9603 2.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4260 7.3917 -0.0298 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0537 8.2279 -1.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1117 10.0628 -1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4799 11.0261 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5136 12.8316 -0.0171 N 0 0 3 0 0 0 0 0 0 0 0 0 7.0202 13.7191 0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5311 12.7918 0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0226 13.6765 1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0027 15.4859 1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4971 16.4088 1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0095 15.5332 0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8081 10.9418 -2.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3605 11.6390 -4.1322 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8799 10.8723 5.7115 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8650 7.2796 5.6270 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9282 12.7404 5.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1203 4.6253 7.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9942 2.6361 6.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2997 1.8467 8.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4819 2.2973 10.1263 N 0 0 3 0 0 0 0 0 0 0 0 0 2.5758 4.1990 10.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3085 5.0586 8.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9554 1.4118 11.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8889 5.4146 5.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5039 12.7716 1.8216 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9915 13.7676 2.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1215 16.6963 0.1634 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 5.8870 2.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1611 12.3722 2.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5398 7.4888 -2.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4919 13.4843 -0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5447 11.3833 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1653 16.1744 1.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4851 17.8171 1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1618 13.2152 4.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3813 13.2525 6.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2782 13.1786 5.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8207 5.1649 7.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 2.3186 5.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2864 2.1025 6.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.3671 8.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2260 0.4286 8.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2701 4.7084 10.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4290 4.4896 11.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6214 4.5632 8.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3589 6.4719 8.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9907 0.0000 11.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8527 1.7683 12.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 1.8098 12.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1112 5.0030 4.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2325 4.9664 5.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6724 14.4990 3.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0818 12.8881 2.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3554 14.6756 1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 35 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 14 15 2 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 16 40 1 0 0 0 0 17 33 1 0 0 0 0 18 19 3 0 0 0 0 20 22 1 0 0 0 0 21 30 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 23 30 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > (96) 96 > (96) C25H27ClN4O3 > (96) 466.9663 > (96) abl96 > (96) abl-P96 > (96) 83 > (96) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (96) 2005 > (96) Abl > (96) 1 > (96) P > (96) TRAIN > (96) .012 $$$$ Structure176 csChFnd70/04180816192D 62 65 0 0 0 0 0 0 0 0999 V2000 3.5655 10.1389 4.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5510 8.2813 4.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1872 7.3762 2.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8575 8.3207 1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8664 10.1970 1.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2108 11.0867 2.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4835 7.4617 -0.0191 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1172 8.3056 -1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1772 10.1651 -1.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5426 11.1452 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5777 12.9753 -0.0192 N 0 0 3 0 0 0 0 0 0 0 0 0 7.1044 13.8750 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6378 12.9354 0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1446 13.8290 1.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1276 15.6566 1.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6031 16.5964 1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0945 15.7121 0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8784 11.0517 -2.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4346 11.7551 -4.1932 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9239 11.0053 5.7995 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9028 7.3640 5.7213 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9756 12.8986 5.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1479 4.6782 7.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 2.6619 7.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3158 1.8665 8.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5183 2.3245 10.2928 N 0 0 3 0 0 0 0 0 0 0 0 0 2.6170 4.2523 10.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3567 5.1189 8.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 1.4313 11.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9239 5.4735 5.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4342 16.7371 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7737 16.6269 2.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1709 5.9447 2.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2162 12.5178 2.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6064 7.5533 -2.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5426 13.6363 -0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6517 11.5077 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3371 13.0993 1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5944 18.0238 1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3440 13.3403 5.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1963 13.3787 4.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4257 13.4210 6.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8322 5.2275 7.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1129 2.3392 6.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3248 2.1186 6.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.3965 9.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2386 0.4291 8.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2951 4.7712 10.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4849 4.5478 11.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6858 4.6142 8.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4104 6.5516 9.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0207 0.0000 11.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9001 1.7936 13.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6477 1.8375 12.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1320 5.0550 4.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2845 5.0168 5.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4358 17.0928 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2766 15.9216 0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3890 17.9383 1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5699 16.9638 1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3988 17.8368 2.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5430 15.7819 3.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 14 15 2 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 39 1 0 0 0 0 17 31 1 0 0 0 0 18 19 3 0 0 0 0 20 22 1 0 0 0 0 21 30 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 23 30 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > (97) 98 > (97) C26H30N4O2 > (97) 430.5486 > (97) abl98 > (97) abl-P98 > (97) 85 > (97) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (97) 2005 > (97) Abl > (97) 1 > (97) P > (97) TRAIN > (97) .063 $$$$ Structure177 csChFnd70/04180816192D 66 69 0 0 0 0 0 0 0 0999 V2000 8.6412 9.6888 -1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6102 7.8748 -1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1185 6.9145 -1.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7061 7.7575 -0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7256 9.5904 -0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1698 10.5380 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1892 6.8435 -0.6321 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6889 7.5926 -0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8297 9.4029 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3277 10.4365 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4105 12.2210 -0.0229 N 0 0 3 0 0 0 0 0 0 0 0 0 14.9805 13.0967 -0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8425 13.8750 1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4000 14.7420 0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0936 14.8298 -0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2333 14.0545 -2.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6849 13.1830 -1.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4889 10.1858 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8053 10.8070 0.4852 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1358 10.6118 -1.1381 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0745 7.0556 -1.5225 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2541 12.4562 -0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2897 4.5205 -2.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3664 2.5621 -2.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5171 1.8698 -2.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4743 2.2089 -1.1290 N 0 0 3 0 0 0 0 0 0 0 0 0 2.3308 4.0847 -0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1447 4.8429 -0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7451 1.4034 -1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 5.2055 -1.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7506 12.3392 -3.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7869 15.7726 -1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2469 15.5061 2.1507 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5391 15.2376 3.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0801 5.5173 -1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1811 11.9361 -0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8467 6.7992 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3788 12.8666 0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3005 13.8059 2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7759 14.1253 -3.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7687 12.7492 0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1195 12.9941 -1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9640 13.0322 -1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7366 5.1914 -3.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1342 2.3284 -3.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9660 1.8974 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9247 2.5222 -3.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5658 0.4723 -2.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7440 4.7267 -1.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5179 4.2957 0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7251 4.2143 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0398 6.2389 -0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8882 0.0000 -1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6746 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0638 1.9378 -2.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9729 4.8665 -2.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6331 4.6212 -0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2023 11.0018 -3.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3534 12.3420 -3.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0204 13.0636 -4.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8676 14.8639 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7962 16.3119 -2.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9218 16.8236 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3973 15.8221 4.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2567 15.8409 3.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4231 13.8452 4.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 36 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 40 1 0 0 0 0 17 31 1 0 0 0 0 18 19 3 0 0 0 0 20 22 1 0 0 0 0 21 30 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 23 30 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 M END > (98) 99 > (98) C27H32N4O3 > (98) 460.5748 > (98) abl99 > (98) abl-P99 > (98) 86 > (98) 3D-QSAR studies on c-Src kinase inhibitors and docking analyses of a potent dual kinase inhibitor of c-Src and c-Abl kinases Bioorganic & Medicinal Chemistry 13 (2005) 4704?C4712 > (98) 2005 > (98) Abl > (98) 1 > (98) P > (98) TRAIN > (98) .013 $$$$