29981456 -OEChem-04102014333D 54 57 0 1 0 0 0 0 0999 V2000 -4.6440 0.5106 0.0923 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1943 -0.3617 1.8744 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1956 0.2731 -0.1926 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3144 -0.9999 -0.1519 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0734 -0.7982 -0.7879 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8153 0.3438 -0.0114 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5112 -0.2766 0.4343 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2355 -2.0859 -0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4603 1.3940 0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 0.5163 -0.4636 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6434 -1.6822 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8809 -2.1014 -0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0749 1.5996 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4861 0.7775 -1.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2586 -1.8900 -1.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0131 -0.8234 -0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0675 1.4229 0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3468 2.0108 -1.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4611 -0.4010 1.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5769 1.3839 0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2552 -1.0612 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2387 2.7847 -0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1156 -0.0339 0.4901 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4207 -0.5020 3.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1272 -1.2658 0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0397 -0.5014 -1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8623 0.0282 1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9598 -3.0780 -0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 -2.1253 -1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 1.1013 1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0182 2.3307 0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3225 0.9959 -1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3369 -1.6712 -1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0296 -2.4280 0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3593 -2.8760 -1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9773 -2.4751 0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5615 1.0130 -2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9840 0.0141 -2.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1611 -1.5901 -2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8001 -2.8435 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8523 1.1102 1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7367 2.4621 0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3329 1.7983 -2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9102 2.7772 -2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5114 2.4903 -0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4429 0.0259 0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7982 1.7453 -0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0641 2.0627 1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7011 -2.0433 -0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1826 2.9696 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4675 3.6091 -0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1313 -0.0777 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3840 -0.5914 4.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6003 -1.2425 1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 46 1 0 0 0 0 2 23 1 0 0 0 0 2 54 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 22 2 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 21 2 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 24 3 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 M END > DBMET00723 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZMLDTNLDYRJTAZ-JASYKLOUSA-N/SDF?record_type=3d > [H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CC[C@@H](O)C=C3CC[C@@]21[H] > InChI=1S/C22H30O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,16-20,23-24H,3-4,6-11,13H2,1H3/t16-,17+,18+,19+,20-,21+,22+/m1/s1 > ZMLDTNLDYRJTAZ-JASYKLOUSA-N > C22H30O2 > 326.4724 > 326.224580204 > 2 > 54 > 6.458466959892756e-09 > 38.37461030778536 > 1 > 2 > 0 > 1 > (1R,3aS,3bS,7R,9aR,9bS,11aS)-11a-ethyl-1-ethynyl-10-methylidene-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol > 2.97 > 3.1898313996666667 > -4.60 > 0 > 0 > 4 > 0 > 17.993504322234934 > 17.524947865089274 > -1.278905585551141 > 40.46 > 97.24899999999998 > 1 > 1 > 8.16e-03 g/l > N-(4-{[5-(hydroxymethyl)-1,2-oxazol-3-yl]sulfamoyl}phenyl)acetamide > 0 $$$$