5326914 -OEChem-12031909583D 76 80 0 1 0 0 0 0 0999 V2000 0.3910 0.0089 -1.5220 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2683 1.8801 3.6450 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4147 -3.9116 1.3731 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2865 -0.9040 0.5860 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1174 1.7297 1.3290 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3807 -3.1614 -0.6014 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0170 1.9639 -1.3995 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2499 1.5453 0.1599 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0004 2.4290 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1135 0.1348 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7278 -2.2044 0.0865 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1350 -0.8978 1.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4622 2.9180 -1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2970 0.3296 2.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7551 1.3994 2.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2823 2.5878 1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0324 -2.6658 0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7438 3.7404 -1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3965 3.7501 -1.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 -3.2001 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3675 1.8953 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2521 -2.0027 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7227 -0.8033 0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7391 0.5912 0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 -2.5886 -0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0321 2.5318 -0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8564 -0.1739 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7547 -0.0351 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5225 -0.7697 -0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0350 -1.9774 -1.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3756 0.6982 -1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5780 -3.9691 -0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3441 1.0336 0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1539 -1.3544 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6561 -0.1402 -1.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3848 0.0759 -1.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4717 1.6452 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1263 1.0595 -0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1658 -1.9523 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7820 -1.2358 -1.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8771 1.8899 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8252 1.8836 0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8073 3.3053 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8773 -2.1758 -0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2761 -1.7607 2.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 -1.0151 1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7132 2.0623 -1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2773 0.7084 2.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3589 0.0724 3.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7060 2.9015 2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9466 3.5006 0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1457 -3.7510 0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -2.5267 1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5707 4.6383 -0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1228 4.0577 -1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5295 3.1533 -0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0112 4.5255 -1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4308 3.1360 -2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8209 4.2483 -2.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2096 -0.3556 1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2699 -2.5411 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2581 0.0542 1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5487 -3.5214 -1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7922 3.5520 -0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5306 -2.4529 -2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2978 -3.5787 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3143 -4.9986 -0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9960 -3.9408 0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8469 1.5101 1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6793 -1.9232 0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1837 -0.5801 -2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8831 0.6156 -2.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8376 2.5796 0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0038 1.5363 -1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4711 -2.9721 -0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5724 -1.6945 -2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 15 2 0 0 0 0 3 20 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 20 1 0 0 0 0 6 32 1 0 0 0 0 6 61 1 0 0 0 0 7 26 2 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 41 1 0 0 0 0 9 13 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 11 44 1 0 0 0 0 12 14 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 16 21 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 22 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 21 24 2 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 27 1 0 0 0 0 23 60 1 0 0 0 0 24 28 1 0 0 0 0 24 62 1 0 0 0 0 25 30 2 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 27 29 1 0 0 0 0 27 33 2 0 0 0 0 28 31 1 0 0 0 0 28 34 2 0 0 0 0 29 30 1 0 0 0 0 29 35 2 0 0 0 0 30 65 1 0 0 0 0 31 36 2 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 37 1 0 0 0 0 33 69 1 0 0 0 0 34 39 1 0 0 0 0 34 70 1 0 0 0 0 35 38 1 0 0 0 0 35 71 1 0 0 0 0 36 40 1 0 0 0 0 36 72 1 0 0 0 0 37 38 2 0 0 0 0 37 73 1 0 0 0 0 38 74 1 0 0 0 0 39 40 2 0 0 0 0 39 75 1 0 0 0 0 40 76 1 0 0 0 0 M END > DB04724 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/COVPLULNDBDXTN-KYJUHHDHSA-N/SDF?record_type=3d > CNC(=O)[C@H](CC1=CC2=CC=CC=C2C=C1)N1CCC(=O)N(CC2=CC3=CC=CC=C3N=C2)[C@@H](CC(C)C)C1=O > InChI=1S/C33H36N4O3/c1-22(2)16-30-33(40)36(29(32(39)34-3)19-23-12-13-25-8-4-5-9-26(25)17-23)15-14-31(38)37(30)21-24-18-27-10-6-7-11-28(27)35-20-24/h4-13,17-18,20,22,29-30H,14-16,19,21H2,1-3H3,(H,34,39)/t29-,30-/m0/s1 > COVPLULNDBDXTN-KYJUHHDHSA-N > C33H36N4O3 > 536.6639 > 536.278741038 > 4 > 76 > 60.169924608485395 > 1 > 1 > 0 > 0 > (2S)-N-methyl-2-[(3S)-3-(2-methylpropyl)-2,5-dioxo-4-[(quinolin-3-yl)methyl]-1,4-diazepan-1-yl]-3-(naphthalen-2-yl)propanamide > 4.09 > 4.288084686666666 > -5.59 > 1 > 5 > 0 > 19.918270811952794 > 15.644333008027443 > 4.178733372299539 > 82.61 > 155.16779999999991 > 8 > 0 > 1.37e-03 g/l > (2S)-N-methyl-2-[(3S)-3-(2-methylpropyl)-2,5-dioxo-4-(quinolin-3-ylmethyl)-1,4-diazepan-1-yl]-3-(naphthalen-2-yl)propanamide > 0 $$$$