71484494 -OEChem-05201911033D 57 61 0 1 0 0 0 0 0999 V2000 1.7788 -2.5642 0.3027 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7875 -3.2097 -0.4505 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9193 -0.2078 1.3865 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5038 2.6497 1.1748 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 0.2712 0.7300 N 0 3 2 0 0 0 0 0 0 0 0 0 -5.3377 1.3074 -0.4869 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9640 -1.5521 -0.3019 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8926 -0.3474 -0.6040 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1828 -1.0669 0.6379 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4348 -0.5529 1.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4334 0.5890 1.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2644 1.5760 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1105 0.7024 -1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3904 -2.2108 -1.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3775 1.4179 -0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9439 0.1158 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0914 -2.2802 0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3030 0.9545 -0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5621 -0.6636 1.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5773 2.3221 -0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7063 0.8738 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5453 -3.3775 -1.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5962 -2.9525 -0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2576 0.4394 0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9970 2.0419 -1.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9316 1.5280 -0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3041 2.3259 -1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2896 1.8704 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7632 -0.6812 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9231 -1.3799 2.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3568 -0.2051 2.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9256 1.5094 1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9514 0.8032 2.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5488 2.3362 0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6492 1.9402 1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0330 0.3314 -2.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6414 1.6500 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 -2.5845 -2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1683 -1.4955 -2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0345 1.1680 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9171 -2.0871 1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4999 -3.0459 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1740 -1.0941 0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1555 -0.1017 2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0619 -1.4632 1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2340 0.2184 -0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0230 2.6379 -1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6283 3.0592 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9161 0.6858 0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -4.2278 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0357 -3.7135 -2.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4719 -2.8165 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5139 2.6767 -2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8164 3.1765 -1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8489 0.0602 1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1794 0.6740 -1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3026 1.5155 -0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 52 1 0 0 0 0 2 23 2 0 0 0 0 3 24 1 0 0 0 0 3 55 1 0 0 0 0 4 28 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 19 1 0 0 0 0 6 28 1 0 0 0 0 6 56 1 0 0 0 0 6 57 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 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 34 1 0 0 0 0 12 35 1 0 0 0 0 13 18 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 22 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 40 1 0 0 0 0 16 18 2 0 0 0 0 16 24 1 0 0 0 0 17 23 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 25 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 46 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 54 1 0 0 0 0 M CHG 1 5 1 M END > DB15241 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ATCVVCBJNHXIEX-ZAHKBLQYSA-O/SDF?record_type=3d > C[N@+]1(CC2CC2)CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1CC1=C3C(O)=C(C=C1)C(N)=O > InChI=1S/C22H28N2O4/c1-24(12-13-2-3-13)9-8-21-11-15(25)6-7-22(21,28)17(24)10-14-4-5-16(20(23)27)19(26)18(14)21/h4-5,13,17,28H,2-3,6-12H2,1H3,(H2-,23,26,27)/p+1/t17-,21-,22-,24-/m1/s1 > ATCVVCBJNHXIEX-ZAHKBLQYSA-O > C22H29N2O4 > 385.483 > 385.212183842 > 4 > 57 > 41.47618513615459 > 1 > 3 > 1 > 0 > (1R,9R,10S,17R)-4-carbamoyl-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-17-ium > 0.16 > -2.6378950544717457 > -5.03 > 0 > 5 > 1 > 12.53284145722451 > 7.936309067758417 > -0.8909292606657544 > 100.62 > 116.95339999999997 > 3 > 1 > 3.91e-03 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 $$$$