HMDB0240205 RDKit 3D Bosutinib 65 68 0 0 0 0 0 0 0 0999 V2000 5.6109 2.0300 2.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6273 1.0564 2.1523 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6286 0.1730 1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6192 0.2668 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5370 -0.5726 -0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5262 -0.4657 -1.8853 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4306 0.4258 -1.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4499 1.6985 -2.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6583 2.1800 -2.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6375 2.5738 -3.4304 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2907 2.4423 -2.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 1.9375 -1.7827 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1144 0.6981 -1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0460 0.1739 -0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0634 -1.1076 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1912 -1.6640 0.4048 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4300 -0.9109 0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4850 -1.7277 1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8096 -1.1390 1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5979 -0.6913 0.2729 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9322 -0.4209 0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3737 0.9864 0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4101 1.9917 1.0974 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8171 3.2020 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0647 1.6726 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2055 0.5560 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0698 -1.8939 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0561 -3.1987 0.3332 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2741 -3.9473 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1977 -1.3522 -0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2524 -0.0772 -1.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5182 -1.5245 -1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4584 -2.6169 -2.4103 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5422 -1.6592 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6031 -0.8084 0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8792 -0.9242 2.1477 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6033 1.5718 2.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7891 2.6598 3.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6640 2.6242 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8507 1.0385 0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5521 -1.1215 -2.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.4457 -2.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 0.7673 -0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6809 -0.7930 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1934 0.0174 0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0407 -1.9976 2.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5627 -2.7407 0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7655 -0.3626 2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4385 -1.9505 1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0317 -0.8141 1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6237 -1.0252 0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9413 1.2414 -0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1848 1.0943 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9212 3.1623 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2701 3.1859 -0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5029 4.0951 0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6114 2.5354 0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3992 1.4850 1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1329 0.8475 -0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4254 0.4959 -1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5337 -4.0786 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1557 -4.9553 0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1208 -3.3810 0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0939 -1.9762 -0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -2.4338 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 3 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 15 27 2 0 27 28 1 0 28 29 1 0 27 30 1 0 30 31 2 0 5 32 2 0 32 33 1 0 32 34 1 0 34 35 2 0 35 36 1 0 35 3 1 0 31 7 1 0 31 13 1 0 26 20 1 0 1 37 1 0 1 38 1 0 1 39 1 0 4 40 1 0 6 41 1 0 11 42 1 0 14 43 1 0 17 44 1 0 17 45 1 0 18 46 1 0 18 47 1 0 19 48 1 0 19 49 1 0 21 50 1 0 21 51 1 0 22 52 1 0 22 53 1 0 24 54 1 0 24 55 1 0 24 56 1 0 25 57 1 0 25 58 1 0 26 59 1 0 26 60 1 0 29 61 1 0 29 62 1 0 29 63 1 0 30 64 1 0 34 65 1 0 M END