9821849 -OEChem-11052019283D 62 66 0 1 0 0 0 0 0999 V2000 -6.2305 0.9697 -0.3711 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8913 -0.9917 -1.3976 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4207 1.8325 0.1454 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5172 0.3465 -0.0728 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0126 -1.0234 0.4671 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4370 -1.2303 0.0213 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4047 -0.1284 0.5281 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9960 0.6428 0.3995 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4828 1.5060 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9477 1.1714 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9154 -2.1546 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1439 -2.5411 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8777 -0.6040 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5697 1.7917 -0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7128 -0.7806 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3741 -1.8328 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4096 0.0255 2.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0376 1.0692 1.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5595 -2.1220 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3738 -0.4056 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0750 2.0079 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8469 0.7202 -0.5978 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9723 -0.0792 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8997 -0.6097 -1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2850 1.1380 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0676 -0.0876 -0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0798 0.0753 -1.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2908 1.2816 -0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2607 0.0125 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5502 0.2407 -1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0622 -1.0332 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4141 -1.1777 -1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4428 1.8188 1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1907 2.3825 -0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0492 1.0864 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5739 2.0180 0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7244 -3.0600 0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6758 -2.3982 -1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8259 -3.3437 -0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0197 -2.8628 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3641 1.5800 -1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0636 2.7373 -0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0492 -2.6755 -0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7522 -0.8835 2.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0721 0.8361 2.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4221 0.2578 2.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5468 0.3356 2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5496 2.0364 2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0613 1.1825 2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3357 -2.8408 -0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8918 -1.3415 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6590 -0.1863 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3131 2.3942 0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4089 2.7855 -1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7062 0.4394 -1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7211 -1.5505 -1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6342 1.6224 1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 -0.3207 -2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1948 1.8554 -0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8069 0.9357 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9389 -0.0169 1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9263 -0.8358 0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 26 1 0 0 0 0 2 26 2 0 0 0 0 3 25 1 0 0 0 0 3 28 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 16 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 19 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 2 0 0 0 0 15 23 1 0 0 0 0 16 43 1 0 0 0 0 17 44 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 50 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 27 2 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 M END > DBSALT001173 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UVIQSJCZCSLXRZ-UBUQANBQSA-N/SDF?record_type=3d > [H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OC(C)=O > InChI=1S/C26H33NO2/c1-17(28)29-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27-16-18)26(23,3)13-11-24(21)25/h4-6,8,14,16,20-21,23-24H,7,9-13,15H2,1-3H3/t20-,21-,23-,24-,25-,26+/m0/s1 > UVIQSJCZCSLXRZ-UBUQANBQSA-N > C26H33NO2 > 391.555 > 391.251129307 > 2 > 62 > 0.9999845133321544 > 46.531421652717995 > 1 > 0 > 0 > 1 > (3aS,3bR,7S,9aR,9bS,11aS)-9a,11a-dimethyl-1-(pyridin-3-yl)-3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl acetate > 5.63 > 4.406418321000001 > -5.59 > 0 > 0 > 5 > 0 > 4.810035290371082 > 39.19 > 116.45389999999998 > 3 > 1 > 1.01e-03 g/l > abiraterone acetate > 1 $$$$