91826892 -OEChem-08142315293D 62 66 0 1 0 0 0 0 0999 V2000 -7.3295 0.0521 -0.6807 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1607 1.0000 -0.0459 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7101 0.8136 -0.2621 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2115 0.1238 -2.1252 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3092 -1.2351 -0.0108 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8243 2.6638 0.4841 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5263 1.5554 -0.0678 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4556 0.2466 0.0198 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0393 -1.1340 0.5411 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4643 -1.3743 0.0369 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4767 -0.2944 0.5019 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9068 0.5771 0.5517 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5803 1.3833 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0219 1.0149 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9094 -2.2447 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8226 -0.6494 0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1539 -2.7006 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4897 1.7381 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7507 -0.9767 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3562 -1.8895 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5479 -0.1392 2.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8779 1.0054 2.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5659 -2.3143 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3092 -0.4169 0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9822 1.9887 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7937 0.7188 -0.3285 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0125 -0.3044 -0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3491 0.9066 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8741 -0.8714 -1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0616 -0.2269 -1.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3753 0.9833 -0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.1406 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0340 -1.1418 1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3975 -1.3222 -1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5903 1.6979 1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2845 2.2656 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0768 0.9265 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6783 1.8479 0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7153 -3.1536 0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7183 -2.4946 -0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7904 -3.4963 -0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0649 -3.0185 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3323 1.5210 -1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9533 2.6720 -0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0552 -2.7165 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5829 0.1140 2.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2392 0.6577 2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8919 -1.0548 2.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 0.2618 2.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8829 1.1411 2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3629 1.9618 2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3151 -3.0521 -0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8590 -1.3342 0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5541 -0.1981 1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3266 2.7729 -0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1705 2.3812 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6925 0.4291 -1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7649 1.4298 0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6430 -1.8084 -1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7378 -0.6615 -2.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2758 1.5446 -1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5408 0.3770 -0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 2 26 1 0 0 0 0 3 62 1 0 0 0 0 6 7 1 0 0 0 0 7 28 1 0 0 0 0 7 31 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 2 0 0 0 0 16 24 1 0 0 0 0 17 23 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 25 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 23 2 0 0 0 0 19 27 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 M CHG 2 6 -1 7 1 M END > DBMET00951 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AEEMBGRHVQPUBV-VJLLXTKPSA-N/SDF?record_type=3d > [H][C@@]12CC=C(C3=CC=C[N+]([O-])=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OS(O)(=O)=O > InChI=1S/C24H31NO5S/c1-23-11-9-18(30-31(27,28)29)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25(26)15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22H,6,8-12,14H2,1-2H3,(H,27,28,29)/t18-,19-,21-,22-,23-,24+/m0/s1 > AEEMBGRHVQPUBV-VJLLXTKPSA-N > C24H31NO5S > 445.57 > 445.192294276 > 4 > 62 > -0.02374235176729944 > 48.89134496759429 > 1 > 1 > 0 > 1 > 3-[(3aS,3bR,7S,9aR,9bS,11aS)-9a,11a-dimethyl-7-(sulfooxy)-3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]pyridin-1-ium-1-olate > 0.5078916298371048 > 0 > -1 > 5 > -1 > -1.3646630141233358 > 1.1330621114482853 > 90.53999999999999 > 120.60649999999995 > 3 > 1 > N-oxide abiraterone sulfate > 0 $$$$