53630042 -OEChem-05201911313D 62 64 0 1 0 0 0 0 0999 V2000 -3.6571 0.9503 -0.1515 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9501 0.2716 1.9343 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1329 -1.3683 0.4570 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1524 -1.8382 -1.2755 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6477 -0.4489 0.2073 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5485 0.9699 -1.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0920 -0.6506 -0.5343 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3373 -2.2077 0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4264 -3.1725 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8156 -2.5451 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0449 -0.7605 -0.0799 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1215 -4.0034 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7365 -4.6297 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2084 -4.9589 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5235 1.9020 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8397 3.2578 0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7007 2.1736 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9180 0.1909 0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1545 3.1513 -1.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9410 3.8249 -0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 0.6947 -0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2403 1.0328 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6123 1.6919 0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2376 0.6966 -1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9514 1.9906 1.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8721 1.6115 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3182 1.9164 0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0489 0.7856 1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0172 -0.5284 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1386 -2.3391 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4663 -1.9110 0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0800 -2.3535 -0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5474 -3.0190 -1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3712 -2.9878 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2536 -0.6476 -1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1677 -4.2246 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0003 -4.1639 1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4762 -4.8267 0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1126 -5.2896 -0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4089 -5.9896 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4331 -4.9012 -1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8858 1.5524 1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7973 3.1943 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5145 2.6531 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0890 1.2673 -0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3846 3.9081 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9158 3.8810 -1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8471 2.6162 -2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0378 3.5824 -1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0377 4.9152 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5173 -0.2868 1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8046 1.5859 -0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3198 0.4908 -1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8677 1.9774 1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0121 0.1792 -2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2514 2.5031 2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4315 2.8522 0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7904 2.0859 -0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 0.6100 2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0899 1.0808 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8931 -0.0321 -0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7350 -1.5455 -2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 18 2 0 0 0 0 3 29 2 0 0 0 0 4 7 1 0 0 0 0 4 62 1 0 0 0 0 5 11 1 0 0 0 0 5 21 1 0 0 0 0 5 51 1 0 0 0 0 6 24 1 0 0 0 0 6 26 2 0 0 0 0 7 29 1 0 0 0 0 7 61 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 18 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 16 20 1 0 0 0 0 16 43 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 M END > DB15440 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AFDPFLDWOXXHQM-NRFANRHFSA-N/SDF?record_type=3d > ONC(=O)CCC1=NC=C(CN[C@@H](C2CCCCC2)C(=O)OC2CCCC2)C=C1 > InChI=1S/C22H33N3O4/c26-20(25-28)13-12-18-11-10-16(14-23-18)15-24-21(17-6-2-1-3-7-17)22(27)29-19-8-4-5-9-19/h10-11,14,17,19,21,24,28H,1-9,12-13,15H2,(H,25,26)/t21-/m0/s1 > AFDPFLDWOXXHQM-NRFANRHFSA-N > C22H33N3O4 > 403.523 > 403.247106555 > 5 > 62 > 45.52194220448334 > 1 > 3 > 0 > 1 > cyclopentyl (2S)-2-cyclohexyl-2-[({6-[2-(hydroxycarbamoyl)ethyl]pyridin-3-yl}methyl)amino]acetate > 3.07 > 2.764849580666666 > -4.24 > 1 > 3 > 0 > 17.27723390466225 > 8.903727728456541 > 5.708285540856563 > 100.55 > 108.97789999999998 > 10 > 1 > 2.34e-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 $$$$