6540478 -OEChem-09051813053D 58 61 0 1 0 0 0 0 0999 V2000 -4.0923 -0.5620 0.3511 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5135 0.0635 -1.3594 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4969 -2.0071 -1.0067 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2607 -0.6349 -1.0954 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6606 -0.0749 0.4672 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8200 0.9756 -0.2948 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5407 1.2349 0.3573 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3463 -0.1090 0.3957 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9846 -0.0261 -0.3580 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8832 -1.4049 0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 2.1463 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5331 -1.2494 1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1731 1.4918 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7187 0.1426 1.0778 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3313 2.3385 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9490 0.3158 1.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7288 2.5307 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4402 1.2051 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6055 -1.0941 1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8986 -0.7498 -1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7410 -0.7681 2.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3143 -1.5298 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5650 0.9889 -0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1290 -0.3809 -0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3064 -0.4497 -0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8292 -1.3380 -2.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3750 -1.0550 0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6070 0.5970 -1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3942 1.5872 1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5301 -0.4155 -0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7492 -1.7532 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3978 -2.2265 0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5305 2.7503 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7734 2.8112 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -1.0968 2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0520 -2.2030 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8695 1.9490 0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5635 1.7011 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5243 0.5527 2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7900 3.2901 -0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4201 2.0864 -1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5039 1.2584 2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0284 0.4834 2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 2.9378 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2790 3.2669 -0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0401 -1.9272 1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3680 -0.8398 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6936 -0.3624 2.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -1.6692 2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2037 -1.1018 3.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5959 -1.8419 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9008 -2.4083 0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0526 1.7711 -1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7673 -1.8599 -3.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4244 -0.5270 1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1665 -2.1163 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3419 -0.9595 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3541 -2.0879 -1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 25 1 0 0 0 0 2 25 2 0 0 0 0 3 4 1 0 0 0 0 3 58 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 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 8 1 0 0 0 0 7 15 1 0 0 0 0 7 29 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 20 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 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 21 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 23 2 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 26 3 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 25 27 1 0 0 0 0 26 54 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 > DB00957 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KIQQMECNKUGGKA-NMYWJIRASA-N/SDF?record_type=3d > [H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CC\C(C=C3CC[C@@]21[H])=N/O > InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m0/s1 > KIQQMECNKUGGKA-NMYWJIRASA-N > C23H31NO3 > 369.4971 > 369.230393863 > 3 > 58 > 42.78834941388021 > 1 > 1 > 0 > 1 > (1R,3aS,3bR,7E,9aR,9bS,11aS)-11a-ethyl-1-ethynyl-7-(hydroxyimino)-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate > 3.80 > 4.112401798666667 > -4.84 > 0 > 4 > 0 > 11.466127991383912 > 3.114640964168669 > 58.89 > 104.9987 > 3 > 1 > 5.31e-03 g/l > norgestimate > 0 $$$$