9903 -OEChem-01272311273D 67 70 0 1 0 0 0 0 0999 V2000 -5.8540 1.1280 -2.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3157 1.1496 0.8080 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3737 -0.9134 0.6912 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0016 0.0021 0.1825 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0192 -1.0319 -0.4086 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3002 -1.1136 0.3674 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9886 0.2895 0.3332 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3784 0.2822 1.0746 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1972 -0.2172 -0.7764 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3421 1.3842 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2823 -0.8477 0.4745 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0240 1.4161 0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 -2.2892 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2195 -2.1998 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2674 -1.7549 -0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5838 -2.2177 0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1293 1.6398 0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4071 -0.2769 1.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 0.3982 -0.3619 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7917 -0.5142 -0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1964 0.0394 2.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5985 1.9543 -0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4894 0.8410 -1.0078 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6174 0.0528 -1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3688 1.9111 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9747 0.6921 -1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5551 0.1960 0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2402 -0.7177 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -1.3919 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1861 0.5032 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9256 0.1901 -1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1952 1.6583 -0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9331 2.1806 0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1758 -0.9428 1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8662 1.3651 1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4728 2.3949 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4829 -2.9543 -1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9127 -2.8610 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7550 -3.1852 -0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3454 -2.0560 -1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0141 -2.2057 -0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5284 -2.0304 -1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2218 -2.9641 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4604 -2.5633 1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5169 2.4675 1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0166 1.6211 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0535 0.5114 2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5453 -0.3284 2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9465 -1.2228 1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8425 -0.0228 0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9783 -0.5312 -1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4915 -1.2916 -1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 0.8747 3.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1691 -0.0568 3.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6343 -0.8702 2.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1548 2.8998 -0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7458 2.1167 -1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4148 0.8053 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7507 -1.0336 -1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2963 0.3858 -2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8278 2.3732 -1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8765 2.1458 0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3261 2.4281 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4286 0.4068 -2.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6836 0.4036 -1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9325 1.7834 -1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6920 0.8360 1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 64 1 0 0 0 0 2 27 1 0 0 0 0 2 67 1 0 0 0 0 3 27 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 22 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 19 50 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 24 26 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 M END > DBMET03598 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SMEROWZSTRWXGI-HVATVPOCSA-N/SDF?record_type=3d > [H][C@@](C)(CCC(O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C > InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 > SMEROWZSTRWXGI-HVATVPOCSA-N > C24H40O3 > 376.581 > 376.297745148 > 3 > 67 > -0.993857189768734 > 45.80324899910681 > 1 > 2 > 0 > 1 > (4R)-4-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-7-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid > 4.38 > 5.022070320666666 > -5.87 > 0 > -1 > 4 > -1 > 18.296396321121705 > 4.791043111632056 > -1.3569565580180343 > 57.53 > 107.68129999999995 > 4 > 0 > 5.05e-04 g/l > 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile > 0 $$$$