HMDB0240214 RDKit 3D Ponatinib 66 70 0 0 0 0 0 0 0 0999 V2000 5.3215 -1.4512 -1.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1889 -0.9389 -0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8962 -1.2691 -1.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8493 -0.8033 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1709 -0.0336 0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0624 0.4807 1.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5072 0.8568 2.5981 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1868 0.4794 1.0454 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4844 0.4781 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6746 0.3988 1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8988 0.4331 0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0496 0.5432 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3736 0.6580 -1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4192 0.3723 -0.4338 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6127 -0.9870 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0808 -1.4004 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9599 -0.4226 0.4429 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7942 -1.0265 1.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3310 0.7186 1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3063 1.3332 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9025 0.6251 -1.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0585 0.7247 -2.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7394 1.8171 -3.3019 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5412 -0.4728 -3.4234 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7683 0.8347 -3.4156 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6840 0.5926 -0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4674 0.2718 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5103 -0.1771 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8670 0.2036 0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9761 0.5542 0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2737 1.0143 1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5727 1.9088 2.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8604 2.1263 2.1678 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4674 1.4472 1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7375 1.2830 0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1275 0.5228 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0450 -0.1653 -0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8291 0.0266 -0.4788 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4835 0.7672 0.5300 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0982 -1.7876 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9593 -2.3466 -2.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7512 -0.6760 -2.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6314 -1.8635 -2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8201 -1.0186 -0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5740 1.0818 2.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6192 0.3002 2.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8256 0.3979 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4813 1.7312 -1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4269 0.0406 -2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1131 -1.6553 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2101 -1.2578 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3517 -1.7492 -1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1514 -2.3126 0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0602 -2.0589 1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6937 -0.3966 1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2856 -0.9916 2.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0908 1.4849 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8126 0.4387 1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8486 1.9297 -0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7504 2.0636 0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7778 0.6502 -1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6803 0.8805 1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7989 2.3110 2.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5659 1.8241 1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1258 0.4067 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2938 -0.7832 -1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 12 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 22 25 1 0 21 26 2 0 5 27 1 0 27 28 2 0 28 29 1 0 29 30 3 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 28 2 1 0 39 31 1 0 26 9 1 0 39 34 1 0 20 14 1 0 1 40 1 0 1 41 1 0 1 42 1 0 3 43 1 0 4 44 1 0 8 45 1 0 10 46 1 0 11 47 1 0 13 48 1 0 13 49 1 0 15 50 1 0 15 51 1 0 16 52 1 0 16 53 1 0 18 54 1 0 18 55 1 0 18 56 1 0 19 57 1 0 19 58 1 0 20 59 1 0 20 60 1 0 26 61 1 0 27 62 1 0 32 63 1 0 35 64 1 0 36 65 1 0 37 66 1 0 M END