90467622 -OEChem-12152013153D 61 64 0 1 0 0 0 0 0999 V2000 0.2809 -4.5668 -0.1233 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 2.1045 -0.6789 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3806 2.9987 -0.6702 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9684 2.4292 1.4505 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3230 -1.0411 -0.1944 N 0 0 1 0 0 0 0 0 0 0 0 0 -5.2482 1.3814 0.7257 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0120 -1.6429 0.0560 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3924 -2.6523 -1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3219 -3.7178 -1.2669 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0343 -3.0568 -1.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3602 -2.0769 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7269 -0.1331 0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1317 -0.6110 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 0.8791 0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1060 0.7587 0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4066 0.2350 -0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8798 -0.5141 1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3131 1.9647 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3218 -5.8161 -0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9942 1.7305 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5825 2.8210 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4297 1.1778 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9028 0.4287 1.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2221 2.9196 -0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8706 -0.1842 1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1780 1.2747 0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3372 -6.6724 0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1834 0.2260 1.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5281 3.8614 -0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2453 2.2573 0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3565 3.2371 -1.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 -2.1980 1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5540 -2.1369 -2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3406 -3.1380 -0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5965 -4.3058 -2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 -3.7904 -1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0225 -2.5120 -2.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3202 -1.6175 -0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5057 -2.6340 0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1162 0.4446 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0946 -0.6914 1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8332 0.1783 -1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6768 -1.1658 2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3505 -5.6868 -0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2541 -6.3270 -1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6120 1.8148 -1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4741 0.4885 2.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9370 3.7762 -1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5075 -1.0696 1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0971 1.8986 0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6800 -6.8246 1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9011 -6.1789 1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7889 -7.6481 0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0762 -0.2013 1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2402 4.8465 -0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5110 3.8899 -2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5603 3.6757 -0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4377 3.2037 -1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 4.1766 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1097 3.1987 -2.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1027 3.6581 -0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 19 1 0 0 0 0 2 18 1 0 0 0 0 2 31 1 0 0 0 0 3 30 1 0 0 0 0 3 61 1 0 0 0 0 4 30 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 20 1 0 0 0 0 6 28 1 0 0 0 0 6 50 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 20 2 0 0 0 0 15 25 1 0 0 0 0 16 22 1 0 0 0 0 16 42 1 0 0 0 0 17 23 2 0 0 0 0 17 43 1 0 0 0 0 18 24 1 0 0 0 0 19 27 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 21 24 2 0 0 0 0 21 29 1 0 0 0 0 22 26 2 0 0 0 0 22 46 1 0 0 0 0 23 26 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 28 2 0 0 0 0 25 49 1 0 0 0 0 26 30 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 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 29 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 M END > DB16200 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RENRQMCACQEWFC-UGKGYDQZSA-N/SDF?record_type=3d > CCO[C@H]1CCN(CC2=C(OC)C=C(C)C3=C2C=CN3)[C@@H](C1)C1=CC=C(C=C1)C(O)=O > InChI=1S/C25H30N2O4/c1-4-31-19-10-12-27(22(14-19)17-5-7-18(8-6-17)25(28)29)15-21-20-9-11-26-24(20)16(2)13-23(21)30-3/h5-9,11,13,19,22,26H,4,10,12,14-15H2,1-3H3,(H,28,29)/t19-,22-/m0/s1 > RENRQMCACQEWFC-UGKGYDQZSA-N > C25H30N2O4 > 422.525 > 422.220557454 > 5 > 61 > -0.01687768181323089 > 47.52422990930402 > 1 > 2 > 0 > 1 > 4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid > 4.08 > 1.4004328497696144 > -4.86 > 1 > 0 > 4 > 0 > 17.0378344942822 > 3.697424671402904 > 8.752455177135307 > 74.78999999999999 > 121.9547 > 7 > 1 > 5.78e-03 g/l > 2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate > 0 $$$$