55245 -OEChem-02031918463D 67 71 0 1 0 0 0 0 0999 V2000 1.9822 4.3175 -0.0339 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1482 -6.1968 -1.0471 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7223 1.1974 0.0567 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3134 1.9533 0.3386 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0771 0.8019 1.0228 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1749 -0.3688 1.4256 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4663 2.9988 0.1772 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7024 1.3975 -0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 1.5077 2.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 2.8890 1.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1642 0.1112 -0.7763 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4495 -0.9301 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9922 -1.4268 2.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1846 2.5644 1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3493 -2.2704 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 -2.7269 2.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6503 0.4024 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9051 -3.2415 0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3890 2.6931 -0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3904 -2.9321 -1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1431 -4.5246 0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4444 -4.0342 -1.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4648 0.7079 -1.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1774 0.3587 0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9086 -5.0239 -0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1396 2.4449 -1.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8192 0.9725 -1.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5319 0.6230 0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3529 0.9299 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0537 2.1427 -2.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4342 2.1002 -0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4393 0.5622 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 0.3932 0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4209 -0.0232 2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5091 1.1167 -1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1344 2.1805 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7845 0.9506 2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2862 1.6309 3.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1204 -0.3374 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9248 3.6785 2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3140 2.9883 1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2362 -1.0575 3.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9478 -1.6150 1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5014 3.1636 0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3961 1.8369 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 3.2410 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2799 -2.5635 2.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8041 -3.4497 2.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7264 4.9343 0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3191 -3.3644 -0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6970 -2.2391 -1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5466 -5.2304 1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3259 -3.6224 -2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1641 -4.5662 -2.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 0.7429 -2.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5974 0.0821 1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4331 1.1966 -2.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 0.5835 1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0424 1.8680 -2.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6769 1.3091 -3.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1709 3.0093 -3.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8331 2.9847 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3561 2.4639 -0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7138 1.5937 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1682 -0.4953 1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5218 0.5959 0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2366 1.0718 2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 49 1 0 0 0 0 2 25 2 0 0 0 0 3 29 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 5 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 9 1 0 0 0 0 5 33 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 34 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 39 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 21 2 0 0 0 0 19 26 3 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 25 1 0 0 0 0 21 52 1 0 0 0 0 22 25 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 27 1 0 0 0 0 23 55 1 0 0 0 0 24 28 2 0 0 0 0 24 56 1 0 0 0 0 26 30 1 0 0 0 0 27 29 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 M END > DB00834 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VKHAHZOOUSRJNA-GCNJZUOMSA-N/SDF?record_type=3d > [H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H] > InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1 > VKHAHZOOUSRJNA-GCNJZUOMSA-N > C29H35NO2 > 429.5937 > 429.266779369 > 3 > 67 > 50.691487546060486 > 1 > 1 > 0 > 0 > (1S,3aS,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-(prop-1-yn-1-yl)-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,10H,11H,11aH-cyclopenta[a]phenanthren-7-one > 5.33 > 5.133287652333334 > -5.11 > 0 > 5 > 0 > 18.463170780284962 > 12.865693462049858 > 4.889631030025677 > 40.54 > 132.58089999999999 > 3 > 0 > 3.36e-03 g/l > mifepristone > 0 $$$$