10070462 -OEChem-10261720073D 64 68 0 1 0 0 0 0 0999 V2000 3.1955 3.4609 -0.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2566 -6.1177 -0.9231 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1120 3.2517 -0.2274 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7269 1.4951 0.3080 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0164 0.1713 1.0433 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7485 -0.5947 1.4342 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1781 2.0637 0.1702 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9971 1.1483 -1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9844 0.5846 2.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8142 1.7359 1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2718 0.2547 -0.8262 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0918 -0.9048 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1187 -1.8475 2.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8607 2.4911 1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6514 -2.1303 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0700 -2.7872 2.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5660 1.0561 -0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 -3.2040 0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9658 1.4183 -0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5433 -2.5263 -1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7205 -4.4984 0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1318 -3.8710 -1.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1890 1.5934 -1.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1111 1.2424 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0759 -4.9272 -0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6068 0.8937 -1.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3684 2.3240 -1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2905 1.9728 0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9190 2.5137 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3872 0.2550 -2.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7307 3.4822 1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -0.4927 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1443 0.0160 2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6728 0.5803 -1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7563 2.0640 -1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6269 -0.2459 2.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4459 0.9374 3.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7874 2.6036 2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8679 1.4438 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3598 -0.2122 -1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4481 -1.5557 3.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9612 -2.3753 1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4472 3.2731 0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0456 2.0319 1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4512 3.0082 1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9025 -2.2886 2.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2107 -3.6524 2.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1056 3.7802 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5758 -2.5920 -0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5636 -1.7950 -1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6120 -5.2778 1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1476 -3.8112 -2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8670 -4.1787 -2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7690 1.4541 -2.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6921 0.8056 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8483 2.7405 -2.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6917 2.0885 1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1966 -0.3476 -2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7559 -0.4017 -3.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8317 1.0043 -3.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5402 3.6307 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0299 2.5443 1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6389 4.0776 0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0753 4.0456 1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 48 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 61 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 32 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 33 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 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 40 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 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 46 1 0 0 0 0 16 47 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 49 1 0 0 0 0 20 50 1 0 0 0 0 21 25 1 0 0 0 0 21 51 1 0 0 0 0 22 25 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 27 1 0 0 0 0 23 54 1 0 0 0 0 24 28 2 0 0 0 0 24 55 1 0 0 0 0 26 30 1 0 0 0 0 27 29 2 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 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 M END > DBMET01703 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IBLXOBHABOVXDY-WKWWZUSTSA-N/SDF?record_type=3d > [H]O[C@@]1(C#CC([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])[C@@]3([H])C(=C4C(=C([H])C(=O)C([H])([H])C4([H])[H])C([H])([H])C3([H])[H])[C@@]([H])(C3=C([H])C([H])=C(NC([H])([H])[H])C([H])=C3[H])C([H])([H])[C@]12C([H])([H])[H] > InChI=1S/C28H33NO2/c1-4-14-28(31)15-13-25-23-11-7-19-16-21(30)10-12-22(19)26(23)24(17-27(25,28)2)18-5-8-20(29-3)9-6-18/h5-6,8-9,16,23-25,29,31H,7,10-13,15,17H2,1-3H3/t23-,24+,25-,27-,28-/m0/s1 > IBLXOBHABOVXDY-WKWWZUSTSA-N > C28H33NO2 > 415.577 > 415.251129307 > 3 > 64 > 48.68232489626096 > 1 > 2 > 0 > 1 > (1S,3aS,3bS,10R,11aS)-1-hydroxy-11a-methyl-10-[4-(methylamino)phenyl]-1-(prop-1-yn-1-yl)-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,10H,11H,11aH-cyclopenta[a]phenanthren-7-one > 5.21 > 4.498021921000001 > -5.20 > 0 > 5 > 0 > 18.463170780298697 > 12.865693460039271 > 4.63926625096543 > 49.33 > 128.3461 > 3 > 1 > 2.62e-03 g/l > (1S,3aS,3bS,10R,11aS)-1-hydroxy-11a-methyl-10-[4-(methylamino)phenyl]-1-(prop-1-yn-1-yl)-2H,3H,3aH,3bH,4H,5H,8H,9H,10H,11H-cyclopenta[a]phenanthren-7-one > 0 $$$$