18142 -OEChem-09051813073D 66 70 0 1 0 0 0 0 0999 V2000 -5.2428 -1.2617 0.1839 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 0.7420 -0.6611 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0833 0.1187 0.3930 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8847 -0.5178 0.0290 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2447 0.8252 0.4414 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7272 0.7361 0.6209 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0720 0.2552 -0.7045 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3944 -0.1293 0.0498 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2858 -0.9286 -1.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0912 1.2784 1.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7499 -1.0145 -1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5093 0.7556 1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4550 0.0553 -0.4803 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1306 2.0860 1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6318 -1.6675 1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0899 1.2388 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2022 -0.2219 -1.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3614 2.1420 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8295 0.6367 -1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7041 -0.4263 -1.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5356 1.3632 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2862 0.5969 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5734 -0.9927 0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1837 1.2598 -2.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3364 -0.4430 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3410 -2.2736 0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0092 -0.8389 1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8427 -0.2420 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1529 -1.7641 1.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3405 -1.3681 0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 1.5600 -0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4940 0.0122 1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2091 1.0510 -1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5443 -0.2009 -2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6982 -1.8908 -1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0844 2.3679 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7259 0.8502 2.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4473 -1.8920 -0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3953 -1.1941 -2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8779 0.1924 2.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1858 1.6085 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5896 -0.8227 0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4003 2.2825 2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5541 2.9024 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0628 -1.4573 2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0825 -2.6013 0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5702 -1.8714 1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0517 0.6163 -2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8099 -1.1164 -2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8493 2.9837 1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2165 -0.3907 -2.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8578 -1.4287 -1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0165 2.1135 0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4977 1.8127 -2.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1219 -1.2608 -0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9879 -2.8322 1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2251 -2.8657 -0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4025 -2.0485 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0395 -1.3376 1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9889 0.0403 1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0882 0.7351 0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2957 -0.2701 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8826 -2.8089 1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3882 -1.6756 2.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2010 -1.0489 1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6586 -2.2268 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 23 1 0 0 0 0 2 22 1 0 0 0 0 2 25 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 32 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 24 3 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 23 26 1 0 0 0 0 24 54 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 29 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 30 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 30 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 M END > DB14679 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FLGJKPPXEKYCBY-AKCFYGDASA-N/SDF?record_type=3d > [H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(OC4CCCC4)=CC3=CC[C@@]21[H] > InChI=1S/C27H36O3/c1-4-27(30-18(2)28)16-14-25-24-11-9-19-17-21(29-20-7-5-6-8-20)10-12-22(19)23(24)13-15-26(25,27)3/h1,9,17,20,22-25H,5-8,10-16H2,2-3H3/t22-,23+,24+,25-,26-,27-/m0/s1 > FLGJKPPXEKYCBY-AKCFYGDASA-N > C27H36O3 > 408.582 > 408.266445019 > 2 > 66 > 49.193879333275575 > 1 > 0 > 0 > 1 > (1R,3aS,3bR,9aR,9bS,11aS)-7-(cyclopentyloxy)-1-ethynyl-11a-methyl-1H,2H,3H,3aH,3bH,4H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate > 5.67 > 4.7566791670000015 > -5.37 > 0 > 5 > 0 > -4.783304277808204 > 35.53 > 120.28519999999999 > 4 > 1 > 1.75e-03 g/l > quingestanol acetate > 1 $$$$