10298385 -OEChem-10051722333D 68 71 0 1 0 0 0 0 0999 V2000 -3.7081 -2.0904 -0.3892 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7613 0.9114 1.5316 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9942 1.6930 1.5152 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5444 0.3940 -0.5799 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3005 -2.6500 1.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0163 2.1444 -0.2670 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5120 -0.2352 0.2409 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5174 -0.5952 -0.1334 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4353 -0.8044 -1.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5279 -0.5261 -2.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6197 0.5875 -2.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7570 -1.8406 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7732 1.1347 0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4287 -0.6344 -1.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7904 -0.5831 -2.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5079 -1.0227 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7283 -1.6979 -2.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4107 -1.4675 -0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8629 -0.7468 0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1573 3.0090 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7588 2.4916 0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 0.9809 0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6646 -3.8881 1.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5465 -2.3154 1.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8424 1.5014 0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1964 2.8504 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7084 -2.0102 -0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6566 -0.5701 1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4970 2.3555 -0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4132 1.6376 1.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8873 1.1424 1.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4703 -1.8231 0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9454 -1.0973 1.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 3.7647 -1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0426 -0.1798 0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8831 -1.8017 -1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -0.0650 -1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9367 -1.4182 -2.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0835 -0.2424 -3.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6221 0.5470 -2.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0588 1.5736 -2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7943 -1.3687 -2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9340 0.3325 -2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2566 0.3961 -2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6294 -0.6657 -3.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7347 -2.0896 -0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5216 -0.8933 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5059 -1.7824 -2.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2083 -2.6633 -2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0493 2.2901 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2054 4.0079 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5736 3.1221 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3389 -4.7237 1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7224 -4.0504 1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4665 -3.8280 2.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9628 -3.2056 2.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3313 -1.5607 2.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2898 -1.9312 1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1438 -2.5790 -1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2703 -0.0798 2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2477 2.6362 -0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1436 1.3505 2.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1463 0.4783 2.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4682 -2.2455 0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5262 -0.9582 2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3649 4.7716 -1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6782 3.8537 -2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0084 3.3873 -2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 2 0 0 0 0 3 22 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 12 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 6 50 1 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 12 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 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 27 2 0 0 0 0 19 28 2 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 26 2 0 0 0 0 21 30 1 0 0 0 0 22 25 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 29 2 0 0 0 0 25 31 1 0 0 0 0 26 29 1 0 0 0 0 26 34 1 0 0 0 0 27 32 1 0 0 0 0 27 59 1 0 0 0 0 28 33 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 30 31 2 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 32 33 2 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 M END > DB11734 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RUOLFWZIFNQQGH-DEOSSOPVSA-N/SDF?record_type=3d > CN(C)C(=O)[C@@H]1CCCN1C(=O)NCC1=CC=C(C=C1C)C(=O)N1CCCCC2=C1C=CC=C2 > InChI=1S/C27H34N4O3/c1-19-17-21(25(32)30-15-7-6-10-20-9-4-5-11-23(20)30)13-14-22(19)18-28-27(34)31-16-8-12-24(31)26(33)29(2)3/h4-5,9,11,13-14,17,24H,6-8,10,12,15-16,18H2,1-3H3,(H,28,34)/t24-/m0/s1 > RUOLFWZIFNQQGH-DEOSSOPVSA-N > C27H34N4O3 > 462.594 > 462.263090971 > 3 > 68 > 51.201970533683934 > 1 > 1 > 0 > 0 > (2S)-N2,N2-dimethyl-N1-{[2-methyl-4-(2,3,4,5-tetrahydro-1H-1-benzazepine-1-carbonyl)phenyl]methyl}pyrrolidine-1,2-dicarboxamide > 3.07 > 3.166212133000001 > -3.78 > 0 > 4 > 0 > 19.53570588289266 > 14.788219481529936 > -1.8301991528825408 > 72.96 > 133.63399999999996 > 4 > 1 > 7.62e-02 g/l > (2S)-N2,N2-dimethyl-N1-{[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl}pyrrolidine-1,2-dicarboxamide > 0 $$$$