6230 -OEChem-12121823433D 48 51 0 1 0 0 0 0 0999 V2000 4.6613 -0.6933 -0.6765 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5179 -0.8407 1.3244 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4363 0.7693 0.2466 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2400 -0.2344 -0.6110 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0468 1.0605 -0.3263 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7593 -0.2815 -0.4030 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4645 -1.5644 -0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6015 -0.2271 0.1482 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4067 1.9313 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0229 -1.3800 -1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1614 0.0046 -1.0054 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8011 1.2732 0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7098 2.1194 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4654 0.2387 -2.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1339 2.3403 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8446 1.0164 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0585 -1.2180 -1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5896 -1.0322 1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7096 -1.7292 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9319 0.7540 0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4895 -0.6198 0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5803 -1.6869 2.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2721 0.3334 1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1472 1.4684 -1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8943 -0.6475 0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3987 -2.0063 0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9858 -2.2973 -1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1976 2.4841 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3528 2.6434 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0287 -1.1614 -2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4876 -2.3430 -1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0138 0.4711 -1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4662 1.7625 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2561 1.4166 1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1721 3.0743 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7488 1.8082 1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0430 1.1666 -2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0153 -0.5193 -2.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5319 0.4170 -2.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1072 2.8041 -1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6564 3.0396 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5189 -2.0259 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8559 -0.9202 -1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4479 -1.6004 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9672 -2.1126 0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4024 -2.5405 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3883 1.5001 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5712 -2.2678 3.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 44 1 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 24 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 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 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 20 2 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 22 3 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 22 48 1 0 0 0 0 M END > DB00717 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VIKNJXKGJWUCNN-XGXHKTLJSA-N/SDF?record_type=3d > [H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] > InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1 > VIKNJXKGJWUCNN-XGXHKTLJSA-N > C20H26O2 > 298.4192 > 298.193280076 > 2 > 48 > 34.59020487980803 > 1 > 1 > 0 > 1 > (1R,3aS,3bR,9aR,9bS,11aS)-1-ethynyl-1-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one > 2.72 > 3.2172279373333335 > -4.65 > 0 > 4 > 0 > 18.2510585579962 > 17.594932036943536 > -1.6634024140734995 > 37.3 > 87.4245 > 0 > 1 > 6.68e-03 g/l > norethindrone > 1 $$$$