40466888 -OEChem-10051719343D 61 63 0 1 0 0 0 0 0999 V2000 1.1429 1.4319 0.7441 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0024 -2.8523 0.7131 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7766 2.6109 -0.5572 O 0 5 0 0 0 0 0 0 0 0 0 0 5.5477 2.7526 0.8841 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1549 -2.6051 -1.4151 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0863 0.2191 0.4101 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6779 -0.8562 -0.2843 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.4079 -0.0002 -0.9159 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0539 -0.3206 -0.9016 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6136 -0.0089 -2.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9170 1.0994 1.2440 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0730 -0.4897 -1.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9151 -0.7525 -2.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7452 0.5229 0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7053 -1.5565 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0673 0.3977 1.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7556 -0.6174 1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1914 -0.7207 0.1168 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4565 0.0776 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4670 2.2704 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4449 -2.1494 -0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5095 0.2422 -0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7379 1.0174 -0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8383 0.3505 0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7749 2.4016 -0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2556 -4.2363 0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9758 1.0679 0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9121 3.1190 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8695 -4.8673 1.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0126 2.4521 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1481 -1.3877 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7823 1.0703 -2.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8905 -0.2920 -3.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2687 1.5522 2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9076 -1.1168 -1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4303 0.5392 -1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5228 1.0178 -0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8151 -0.2175 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7077 -1.8306 -2.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2380 -0.4774 -3.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1854 -2.3318 -0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2160 -2.0971 1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6393 -0.1549 2.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8035 1.0717 2.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3050 -0.1104 0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4868 -1.1908 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5610 -0.7590 1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1598 1.0735 0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9421 -0.4058 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8195 -0.7478 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0532 0.7323 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8204 -0.7274 0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9229 2.9325 -0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9464 -4.3267 -0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 -4.7400 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8323 0.5487 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9408 4.1969 -0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1978 -4.7686 2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8034 -4.3617 1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0771 -5.9281 1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8980 3.0107 0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 21 1 0 0 0 0 2 26 1 0 0 0 0 3 20 1 0 0 0 0 4 20 2 0 0 0 0 5 21 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 19 22 1 0 0 0 0 19 48 1 0 0 0 0 19 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 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 24 52 1 0 0 0 0 25 28 2 0 0 0 0 25 53 1 0 0 0 0 26 29 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 30 2 0 0 0 0 27 56 1 0 0 0 0 28 30 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 M CHG 2 3 -1 8 1 M END > DB01340 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HHHKFGXWKKUNCY-FHWLQOOXSA-N/SDF?record_type=3d > CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O > InChI=1S/C22H31N3O5/c1-2-30-22(29)18(13-12-16-8-4-3-5-9-16)23-17-10-6-14-24-15-7-11-19(21(27)28)25(24)20(17)26/h3-5,8-9,17-19,23H,2,6-7,10-15H2,1H3,(H,27,28)/t17-,18-,19-/m0/s1 > HHHKFGXWKKUNCY-FHWLQOOXSA-N > C22H31N3O5 > 417.4986 > 417.226371117 > 6 > 61 > -0.988622801240762 > 44.72753403013081 > 1 > 2 > 0 > 1 > (1S,9S)-9-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-10-oxo-octahydro-1H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid > -0.20 > 0.22042353817936572 > -2.59 > 1 > -1 > 3 > -1 > 3.3985485597770113 > 5.057112307151587 > 99.17999999999998 > 110.56370000000003 > 9 > 1 > 1.06e+00 g/l > tetrahydrofolic acid > 0 $$$$