5388929 -OEChem-10051720383D 81 84 0 1 0 0 0 0 0999 V2000 2.7348 1.6845 0.1571 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6411 3.8675 -0.5073 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1674 0.3332 0.9614 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4929 -0.6332 0.6466 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1286 2.1721 -0.9299 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 -1.3760 -0.4442 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0283 1.6396 0.5727 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0437 -0.2253 2.8903 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2281 0.8181 -1.3426 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6584 0.9366 -1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2365 2.1238 -1.1006 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0413 3.0454 -0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5304 1.6774 -0.7752 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6025 2.0143 -1.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4029 2.6774 -0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 -0.0815 -0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6068 -2.4332 0.5425 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9443 -2.4002 1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3263 -3.7735 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0198 2.0978 -3.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7127 0.9439 -1.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2479 3.3733 -1.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0616 -3.0039 0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7656 -4.4690 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3511 -4.7125 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0527 1.9469 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4759 0.4719 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9821 -4.0744 -0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0425 -5.9366 -0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9629 0.7157 2.6076 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2728 -5.2904 -1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2607 -6.2215 -1.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5107 3.2644 0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9366 0.8966 0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8212 0.5199 3.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8525 3.5314 0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2785 1.1638 0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7364 2.4811 0.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2949 0.2348 2.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4454 0.4485 -2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2664 0.0347 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 1.1901 -2.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0180 2.6152 -1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0613 3.6015 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9375 3.7496 -1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1779 0.6730 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1801 -2.2350 1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8173 -1.6048 -1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8558 -2.9754 2.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2075 -1.3746 1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5567 1.1472 -3.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7998 2.3246 -3.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2563 2.8789 -3.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4383 1.1204 -2.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2754 0.9500 -0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2988 -0.0589 -1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5768 3.4379 -0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1424 3.5294 -2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5943 4.2226 -1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0179 -2.9270 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1691 -2.4382 -0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0630 2.5092 1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4731 -4.8166 -0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9331 -5.0689 1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 -3.3565 -0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8211 -6.6781 -1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3189 1.7484 2.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2887 -5.5102 -1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4858 -7.1709 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8314 4.0928 0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5855 -0.1314 0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0016 1.2156 3.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1522 0.6957 4.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4079 -0.4938 3.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1712 -0.3065 3.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2088 4.5572 0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9667 0.3460 1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7811 2.6890 1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0868 -0.4831 2.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5986 1.2060 2.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2391 0.3026 1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 26 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 27 2 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 48 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 7 62 1 0 0 0 0 8 30 1 0 0 0 0 8 39 1 0 0 0 0 8 75 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 46 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 47 1 0 0 0 0 18 23 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 25 1 0 0 0 0 19 28 2 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 24 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 25 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 29 2 0 0 0 0 26 33 2 0 0 0 0 26 34 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 65 1 0 0 0 0 29 32 1 0 0 0 0 29 66 1 0 0 0 0 30 35 1 0 0 0 0 30 67 1 0 0 0 0 31 32 2 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 33 36 1 0 0 0 0 33 70 1 0 0 0 0 34 37 2 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 36 38 2 0 0 0 0 36 76 1 0 0 0 0 37 38 1 0 0 0 0 37 77 1 0 0 0 0 38 78 1 0 0 0 0 39 79 1 0 0 0 0 39 80 1 0 0 0 0 39 81 1 0 0 0 0 M END > DB04612 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QKPXPZYQPBWDHS-MCJAPYMPSA-N/SDF?record_type=3d > CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C12)OC1=CC=CC=C1)C(C)(C)C > InChI=1S/C31H42N4O4/c1-20(32-5)28(36)34-27(31(2,3)4)30(38)35-19-23(39-22-14-7-6-8-15-22)18-26(35)29(37)33-25-17-11-13-21-12-9-10-16-24(21)25/h6-10,12,14-16,20,23,25-27,32H,11,13,17-19H2,1-5H3,(H,33,37)(H,34,36)/t20-,23-,25+,26-,27+/m0/s1 > QKPXPZYQPBWDHS-MCJAPYMPSA-N > C31H42N4O4 > 534.6896 > 534.320605852 > 5 > 81 > 0.97563646257462 > 59.085597799334266 > 1 > 3 > 0 > 0 > (2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-4-phenoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide > 3.22 > 3.6354462149999978 > -4.86 > 1 > 1 > 4 > 1 > 13.637401324657457 > 12.380399848717435 > 8.602628253664891 > 99.77000000000001 > 150.04060000000004 > 9 > 0 > 7.41e-03 g/l > biotin > 0 $$$$