HMDB0247668 RDKit 3D Fedratinib 73 76 0 0 0 0 0 0 0 0999 V2000 -3.6094 -0.4190 -0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2479 -0.1751 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1546 -0.1415 -1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0717 0.0765 -0.5944 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3493 0.2729 0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6719 0.4982 1.1827 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8481 0.5548 0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9002 0.6730 -0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1026 0.7017 -1.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2980 0.6069 -0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4431 0.6374 -1.6631 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7802 0.5538 -1.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1749 -0.7714 -0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5637 -0.9332 -0.5608 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4489 -0.9629 -1.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8207 -0.6021 -1.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4533 0.3598 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0654 -0.0692 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2560 0.4895 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0643 0.4608 1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6986 0.2407 1.5371 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9905 0.0224 1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8729 0.0064 2.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2277 -0.1732 2.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6843 -1.3973 2.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0308 -1.6474 2.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9790 -0.7201 2.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5551 0.5074 1.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7568 1.6804 1.3730 S 0 0 0 0 0 6 0 0 0 0 0 0 -8.9344 1.6005 2.3051 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1476 3.0572 1.6207 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2078 1.6262 -0.2576 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8013 0.4197 -0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0127 0.0790 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7802 -0.6712 -0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3577 0.7290 -2.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2136 0.7071 1.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1393 0.5248 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1152 -1.1689 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4898 -0.8225 -1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3663 -0.2994 -2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7449 0.6372 2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 0.7593 -1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0982 0.7963 -2.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0532 1.4057 -0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3511 0.7907 -2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6092 -0.9815 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8226 -1.5368 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5283 -1.9416 -2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2516 -0.1918 -2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3397 -1.4691 -0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4347 -0.0732 -1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1284 0.3049 0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4298 1.4173 -0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1710 -0.6809 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4151 0.7943 0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1438 0.4329 1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0631 0.3650 2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5131 0.3924 2.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9950 -2.1663 2.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3871 -2.6004 3.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0428 -0.8887 2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5356 2.0882 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8513 -0.3197 -0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7716 -0.7626 0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4204 0.9614 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7740 -0.3233 -0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1141 -1.5095 -0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6650 -1.0484 -1.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7515 1.7579 -2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1885 0.0356 -2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5866 0.6814 -2.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8950 1.6602 1.3286 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 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 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 10 19 1 0 19 20 2 0 5 21 1 0 21 22 1 0 22 23 2 3 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 2 0 29 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 33 36 1 0 28 37 2 0 22 2 1 0 37 24 1 0 20 7 1 0 18 14 1 0 1 38 1 0 1 39 1 0 1 40 1 0 3 41 1 0 6 42 1 0 8 43 1 0 9 44 1 0 12 45 1 0 12 46 1 0 13 47 1 0 13 48 1 0 15 49 1 0 15 50 1 0 16 51 1 0 16 52 1 0 17 53 1 0 17 54 1 0 18 55 1 0 18 56 1 0 19 57 1 0 20 58 1 0 21 59 1 0 25 60 1 0 26 61 1 0 27 62 1 0 32 63 1 0 34 64 1 0 34 65 1 0 34 66 1 0 35 67 1 0 35 68 1 0 35 69 1 0 36 70 1 0 36 71 1 0 36 72 1 0 37 73 1 0 M END