2723722 -OEChem-08311818403D 60 63 0 1 0 0 0 0 0999 V2000 -5.5293 0.3497 -0.1452 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3742 -0.4666 -0.7568 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2509 -1.0465 1.5480 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 -0.3193 -0.0417 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4135 0.9138 0.4675 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0127 1.0446 -0.1388 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1887 -0.2383 0.1739 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2554 -0.1686 -0.4668 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4032 -1.5655 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5227 -0.1027 0.7015 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9644 -1.5449 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4047 2.0574 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7652 1.4190 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2933 2.2830 0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8876 1.2115 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3977 -0.3352 -1.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 -1.2548 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 2.2808 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2073 -0.4252 -1.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3738 1.3384 -0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6338 -1.1367 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6689 -0.8960 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1627 0.2516 0.2426 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9173 -2.2432 0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3769 -0.5506 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5107 -0.8556 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2747 0.8055 1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0982 1.1699 -1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0524 -0.2469 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3648 -1.6273 1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8999 -2.4783 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4132 -0.3567 1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0040 -1.7109 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4318 -2.4048 0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1891 2.9028 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3971 2.4313 -0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5062 1.7125 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1319 1.7899 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7252 3.1820 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4519 2.3699 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8976 -1.2592 -1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4583 -0.2856 -2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0124 0.5014 -1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0241 -1.1982 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8096 -2.2571 -0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6890 3.2279 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9069 -1.4529 -2.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1824 -0.2818 -2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5077 0.2495 -2.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7533 2.3189 -0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5760 1.2930 -1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 -1.3597 -1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1619 -1.9175 0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0892 0.4246 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0387 -2.1359 1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0916 -2.9204 0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8383 -2.6684 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1232 -1.2932 -1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0721 0.0577 -0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1837 -1.5773 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 25 1 0 0 0 0 2 22 2 0 0 0 0 3 25 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 16 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 21 1 0 0 0 0 17 44 1 0 0 0 0 17 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 23 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 M END > DB14626 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CRRKVZVYZQXICQ-RJJCNJEVSA-N/SDF?record_type=3d > [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OC(C)=O > InChI=1S/C23H34O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,17-21H,6-13H2,1-4H3/t17-,18-,19+,20-,21-,22-,23+/m0/s1 > CRRKVZVYZQXICQ-RJJCNJEVSA-N > C23H34O3 > 358.522 > 358.250794955 > 2 > 60 > 42.505088711468716 > 1 > 0 > 0 > 1 > (1S,3aS,3bS,7S,9aR,9bS,11aS)-1-acetyl-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl acetate > 4.51 > 4.022483863000001 > -5.28 > 0 > 4 > 0 > 19.403038799839706 > -6.844095470891735 > 43.370000000000005 > 102.9082 > 3 > 1 > 1.88e-03 g/l > pregnenolone acetate > 0 $$$$