3035000 -OEChem-05201910513D 54 57 0 1 0 0 0 0 0999 V2000 3.0558 0.0399 1.7991 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1483 -0.1441 -0.7021 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4475 -2.6541 0.3984 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1738 -0.7064 1.5773 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6812 -0.2023 -0.2411 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8597 1.0487 0.1324 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0505 0.1813 0.3833 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5460 1.0603 -0.4953 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7812 2.2252 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2177 1.6795 0.0010 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9427 -1.4062 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2345 -0.3153 -0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -0.4049 -1.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 2.1771 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7281 -0.3516 -0.7869 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5356 -1.3943 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2084 -0.6486 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0067 2.5136 1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8271 2.1901 -0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4548 0.8334 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8179 -0.2403 -2.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4174 -1.6674 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1484 -2.1272 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5567 0.7128 0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5136 -1.7942 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1639 -0.6050 0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7128 1.0588 1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4524 1.2893 -1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6474 2.5528 -1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5652 3.0860 0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7238 1.7768 -0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0481 -1.4338 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3646 -2.3423 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4043 -1.2925 -2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8392 -0.5516 -2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2846 0.4457 -2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9331 3.1537 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3910 2.0580 1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0163 -2.3605 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1495 3.5302 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4922 2.5993 1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9971 2.0818 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 2.4632 -1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3807 2.9726 0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4532 0.6889 2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3184 -1.0859 -2.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8615 -0.2338 -2.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3500 0.6695 -2.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0076 -2.5788 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6591 -2.6522 -0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6011 -2.3033 1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0355 1.5745 1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9588 -2.7639 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3540 -3.6107 0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 45 1 0 0 0 0 2 17 2 0 0 0 0 3 23 1 0 0 0 0 3 54 1 0 0 0 0 4 26 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 18 1 0 0 0 0 10 31 1 0 0 0 0 11 16 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 19 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 39 1 0 0 0 0 17 23 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 24 2 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 25 2 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 M END > DB15114 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZYTXTXAMMDTYDQ-DGEXFFLYSA-N/SDF?record_type=3d > C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CO > InChI=1S/C22H28O4/c1-13-10-18-16-5-4-14-11-15(24)6-8-20(14,2)17(16)7-9-21(18,3)22(13,26)19(25)12-23/h6-8,11,13,16,18,23,26H,4-5,9-10,12H2,1-3H3/t13-,16-,18+,20+,21+,22+/m1/s1 > ZYTXTXAMMDTYDQ-DGEXFFLYSA-N > C22H28O4 > 356.462 > 356.198759382 > 4 > 54 > 39.2587440077795 > 1 > 2 > 0 > 1 > (1R,2R,3aS,3bS,9aS,11aS)-1-hydroxy-1-(2-hydroxyacetyl)-2,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,11H,11aH-cyclopenta[a]phenanthren-7-one > 3.36 > 2.541148066333333 > -4.16 > 0 > 4 > 0 > 13.902385240392102 > 12.446758809123468 > -3.3301807139236472 > 74.6 > 102.22239999999998 > 2 > 1 > 2.46e-02 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$