6011 -OEChem-10051719243D 54 57 0 1 0 0 0 0 0999 V2000 5.3351 -1.3307 0.2026 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4076 0.4855 0.7915 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0071 -0.3393 0.2026 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9145 0.8658 -0.2095 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2979 0.6742 0.4210 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4563 -0.1959 -0.3641 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9832 -0.6292 -0.0338 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0175 1.1771 0.1281 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6814 -1.7051 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1223 -1.8088 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2876 2.2017 0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3710 1.7370 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3260 -0.4769 0.7063 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1408 2.3586 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3756 -1.3075 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6890 1.0092 0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4769 1.4069 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4620 -0.3093 -1.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2196 -0.7371 -1.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8649 -1.1413 -0.1198 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3370 0.2655 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6960 -2.2005 0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0813 -0.2967 1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0241 0.8891 -1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1437 0.6232 1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9994 1.1559 1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6854 -1.9004 -1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1025 -2.5150 0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0862 -1.8352 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5637 -2.7614 0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8911 3.0363 -0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2856 2.2824 1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2282 2.6064 0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3745 2.0938 -0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2109 -0.6854 1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5553 3.2932 0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1364 2.4618 -1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2613 -1.3190 1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0511 -2.2925 -0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4214 1.1570 -0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1383 1.4041 1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6072 1.5039 -1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8436 2.3333 0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7785 0.3977 -2.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1716 -1.3139 -2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4500 -0.1215 -2.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8725 0.0554 -1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6954 -1.6925 -1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2922 -0.6857 -2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0189 -1.2732 -1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0262 -2.2458 0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7532 -2.1224 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3558 -3.2081 0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6296 -2.0863 1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 51 1 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 M END > DB00858 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IKXILDNPCZPPRV-RFMGOVQKSA-N/SDF?record_type=3d > [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)[C@H](C)C[C@]12C > InChI=1S/C20H32O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-16,18,22H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,18+,19+,20+/m1/s1 > IKXILDNPCZPPRV-RFMGOVQKSA-N > C20H32O2 > 304.4669 > 304.240230268 > 2 > 54 > 1.3061539954015811e-08 > 36.6328294934731 > 1 > 1 > 0 > 1 > (1S,3aS,3bR,5aS,8R,9aS,9bS,11aS)-1-hydroxy-8,9a,11a-trimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-one > 3.81 > 3.9542439110000007 > -4.70 > 0 > 0 > 4 > 0 > 19.37770535655283 > -0.8839915482434103 > 37.3 > 88.17759999999998 > 0 > 1 > 6.05e-03 g/l > tetrahydrofolic acid > 1 $$$$