5287555 -OEChem-11231911123D 75 78 0 1 0 0 0 0 0999 V2000 -1.3290 -1.1461 -1.3802 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7747 -3.3723 1.4232 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0723 -3.4618 -1.5087 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 3.4432 -1.6994 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0491 3.0576 -0.4416 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9541 1.0971 -0.7758 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9365 -2.5930 -0.5516 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 -1.7273 0.4011 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5124 -1.7851 -0.7655 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7871 -2.3262 0.6508 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3557 -1.8153 1.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3602 -2.7724 2.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6272 -3.0064 1.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3541 -3.6053 0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 -1.9636 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9065 -2.2478 -1.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7670 -1.0856 -1.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6913 -2.3083 0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3700 0.2160 -1.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9634 -1.3078 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9122 -1.5250 0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1696 1.2954 -1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7631 -0.2281 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3661 1.0735 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3510 -0.6026 1.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1952 2.1933 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5149 0.2755 1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1825 2.6644 -0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0069 2.8025 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5430 1.1797 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 0.2041 2.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0532 -2.7370 -1.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7244 1.9411 0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6478 2.0125 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6963 1.0368 1.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9814 3.7445 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8060 3.8824 1.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9201 2.8210 0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9246 -2.8368 -2.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7931 4.3535 0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6519 2.9476 -1.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9986 2.2117 -0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6394 -3.4110 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5414 -1.6697 2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8226 -0.8313 1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6508 -2.3695 3.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8704 -3.7343 2.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1872 -2.0687 1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2601 -3.7042 2.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2646 -4.0952 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5865 -4.3845 0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5160 -3.1231 -1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3686 -1.9913 -2.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5355 -0.8351 -0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4450 0.4067 -2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2844 -2.3169 -0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8462 2.3037 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6927 -0.4189 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8381 -0.4714 2.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3497 -1.2619 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3425 2.2014 -1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2419 2.4479 1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7011 1.2382 -0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5845 -0.4966 2.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5288 0.9676 2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7502 4.1116 -1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6596 4.3566 2.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3689 3.0094 1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6452 3.8050 0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4068 -3.4098 -3.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1455 -1.8402 -3.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8592 -3.3419 -2.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4151 5.1944 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6277 3.2280 -1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7482 2.6639 -1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 18 2 0 0 0 0 3 32 2 0 0 0 0 4 41 2 0 0 0 0 5 42 1 0 0 0 0 5 75 1 0 0 0 0 6 42 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 54 1 0 0 0 0 9 21 1 0 0 0 0 9 32 1 0 0 0 0 9 60 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 55 1 0 0 0 0 20 23 2 0 0 0 0 20 56 1 0 0 0 0 21 25 2 0 0 0 0 22 24 2 0 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 36 1 0 0 0 0 28 61 1 0 0 0 0 29 37 2 0 0 0 0 29 62 1 0 0 0 0 30 34 1 0 0 0 0 30 63 1 0 0 0 0 31 35 2 0 0 0 0 31 64 1 0 0 0 0 32 39 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 33 38 1 0 0 0 0 34 41 1 0 0 0 0 35 65 1 0 0 0 0 36 40 2 0 0 0 0 36 66 1 0 0 0 0 37 40 1 0 0 0 0 37 67 1 0 0 0 0 38 42 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 40 73 1 0 0 0 0 41 74 1 0 0 0 0 M END > DB03104 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NKMPOVPTYDXGEC-MNRBYUMSSA-N/SDF?record_type=3d > CC(=O)N\C(=C/C1=CC=C(CC(O)=O)C(C=O)=C1)C(=O)N[C@H]1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O > InChI=1S/C33H33N3O6/c1-22(38)34-30(18-24-12-15-27(19-31(39)40)28(17-24)21-37)32(41)35-29-9-5-6-16-36(33(29)42)20-23-10-13-26(14-11-23)25-7-3-2-4-8-25/h2-4,7-8,10-15,17-18,21,29H,5-6,9,16,19-20H2,1H3,(H,34,38)(H,35,41)(H,39,40)/b30-18-/t29-/m0/s1 > NKMPOVPTYDXGEC-MNRBYUMSSA-N > C33H33N3O6 > 567.6316 > 567.236935803 > 6 > 75 > 62.12407216071179 > 1 > 3 > 0 > 0 > 2-{4-[(1Z)-2-{[(3S)-1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoeth-1-en-1-yl]-2-formylphenyl}acetic acid > 3.73 > 3.118492081333332 > -6.04 > 1 > 4 > -1 > 12.460695061820871 > 3.7124305544879856 > -0.7823183673768664 > 132.88 > 160.0754000000001 > 10 > 0 > 5.15e-04 g/l > N-(3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl)-3-(1,3-dioxoisoindol-2-yl)-N-{2-[(5S)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}propanamide > 0 $$$$