91668 -OEChem-01201810273D 57 60 0 1 0 0 0 0 0999 V2000 -3.0968 0.0165 -1.2022 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0004 -0.4398 1.4210 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7885 -0.5747 -0.9674 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2058 0.9443 -1.0342 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5863 -0.5151 0.6557 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7515 0.7631 0.3812 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7155 0.6060 0.8010 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9846 -0.0087 0.2176 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3331 -0.5539 -0.0297 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9809 -1.6611 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5925 1.8703 1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 -1.8582 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0515 1.4355 0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8363 -0.6891 0.3317 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6129 -0.9273 2.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5304 1.8594 0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1188 -0.8735 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5779 0.6229 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4889 -1.8778 -0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8281 1.8728 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9876 -1.9238 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8510 0.6286 -0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1270 -2.2972 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5357 3.1976 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6280 -0.6245 -0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2668 0.5213 -1.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2431 0.4863 -3.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7514 0.9612 -0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7638 0.3647 1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2741 -0.2807 -1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0904 -1.4610 -1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4884 -2.6102 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3896 2.8462 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3981 1.9590 2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6554 -2.2681 1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8910 -2.6172 -0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5982 1.5128 1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4965 2.1602 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9141 -0.8739 1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6144 -1.0990 2.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0877 -0.1721 2.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1644 -1.8611 2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0333 2.8025 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2915 -1.8090 -1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0592 -2.8234 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4249 -2.7325 -0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2153 -2.1074 0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3948 1.5389 -0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7397 -2.3820 -0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5620 -2.9369 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1632 -2.6500 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8798 3.3500 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3953 3.2515 0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8828 4.0427 0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1401 -0.5459 -3.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4191 1.1006 -3.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1824 0.8911 -3.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 26 1 0 0 0 0 2 17 2 0 0 0 0 3 25 2 0 0 0 0 4 26 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 29 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 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 19 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 20 2 0 0 0 0 16 43 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 26 27 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 M END > DB13981 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IIVBFTNIGYRNQY-YQLZSBIMSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3C(C)=C[C@@]21[H] > InChI=1S/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h11-12,17-18,20-21H,5-10H2,1-4H3/t17-,18-,20-,21+,22+,23+/m1/s1 > IIVBFTNIGYRNQY-YQLZSBIMSA-N > C23H30O4 > 370.489 > 370.214409446 > 3 > 57 > 41.77842386506687 > 1 > 0 > 0 > 1 > (1R,3aS,3bS,9aR,9bS,11aS)-1-acetyl-5,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate > 3.46 > 3.4236971830000007 > -4.95 > 0 > 4 > 0 > 18.487455973112777 > 17.721827809910174 > -4.773619466173352 > 60.440000000000005 > 104.18029999999997 > 3 > 1 > 4.15e-03 g/l > nomegestrol acetate > 0 $$$$