5287443 -OEChem-12271908373D 74 77 0 1 0 0 0 0 0999 V2000 0.4100 -2.4717 1.6786 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6390 -0.8601 -1.4084 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2002 0.0882 1.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4535 5.0384 -2.2165 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0267 0.9954 -0.4324 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2731 5.1711 -0.7440 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6666 -3.4565 -0.1201 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6274 -1.9151 0.3966 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4397 0.3595 0.0965 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6857 -2.7152 -0.3523 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2981 -4.0775 -0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 -4.7379 -1.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2028 -5.0804 -1.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6774 -3.8620 -1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4268 -2.8529 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8841 -3.7175 0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4395 -0.3767 0.8278 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5330 -1.0472 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8634 -2.5840 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6182 0.5267 1.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8226 -1.5419 1.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8136 -2.5730 -0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8698 1.6034 1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7327 -0.4888 1.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7234 -1.5200 -0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6830 -0.4779 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5765 1.3621 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4725 2.8408 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7402 0.5292 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 2.3583 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6267 0.6140 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7820 3.8369 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4888 3.5957 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5829 1.3163 -0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3116 1.7417 -0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8519 0.5392 0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4641 2.0767 -0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7931 4.6562 -1.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2216 2.7946 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7618 1.5921 0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4466 2.7198 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4466 -2.1577 -1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3729 -3.9638 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2118 -4.7541 0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2357 -5.6631 -2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8332 -4.0878 -2.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0601 -5.8284 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1140 -5.5467 -2.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 -3.0135 -2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7031 -4.1047 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3306 -4.6602 0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6259 -3.8782 1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6592 -2.0443 1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9361 -1.1554 1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9067 -0.0591 2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2841 1.0010 2.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 0.7826 -0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0918 -1.5374 2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8645 -3.3808 -1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6873 0.3155 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4589 -1.5278 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 0.4026 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4782 3.0438 1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2638 4.7974 -0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7702 0.7154 -1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5373 1.5742 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0698 2.2402 -0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3607 1.8165 -1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1135 -0.3326 1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9963 2.8576 -1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9762 3.6729 -1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7157 1.5341 1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1550 3.5396 -0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9790 5.7525 -2.6933 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 29 2 0 0 0 0 4 38 1 0 0 0 0 4 74 1 0 0 0 0 5 37 2 0 0 0 0 6 38 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 53 1 0 0 0 0 9 17 1 0 0 0 0 9 29 1 0 0 0 0 9 57 1 0 0 0 0 10 11 1 0 0 0 0 10 15 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 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 16 19 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 54 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 24 1 0 0 0 0 21 58 1 0 0 0 0 22 25 2 0 0 0 0 22 59 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 26 2 0 0 0 0 24 60 1 0 0 0 0 25 26 1 0 0 0 0 25 61 1 0 0 0 0 26 31 1 0 0 0 0 27 30 1 0 0 0 0 27 62 1 0 0 0 0 28 32 2 0 0 0 0 28 63 1 0 0 0 0 29 34 1 0 0 0 0 30 33 2 0 0 0 0 30 37 1 0 0 0 0 31 35 2 0 0 0 0 31 36 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 33 38 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 35 39 1 0 0 0 0 35 68 1 0 0 0 0 36 40 2 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 39 41 2 0 0 0 0 39 71 1 0 0 0 0 40 41 1 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 M END > DB03268 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WKTQBTSOHBKBRW-VMPREFPWSA-N/SDF?record_type=3d > CC(=O)N[C@@H](CC1=CC(C=O)=C(C=C1)C(O)=O)C(=O)N[C@H]1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O > InChI=1S/C32H33N3O6/c1-21(37)33-29(18-23-12-15-27(32(40)41)26(17-23)20-36)30(38)34-28-9-5-6-16-35(31(28)39)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,28-29H,5-6,9,16,18-19H2,1H3,(H,33,37)(H,34,38)(H,40,41)/t28-,29-/m0/s1 > WKTQBTSOHBKBRW-VMPREFPWSA-N > C32H33N3O6 > 555.6209 > 555.236935803 > 6 > 74 > -0.9985904837281546 > 60.237538446973076 > 1 > 3 > 0 > 0 > 4-[(2S)-2-{[(3S)-1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]-2-formylbenzoic acid > 3.235694085333332 > 1 > -1 > 4 > -1 > 12.052181246970349 > 4.152691559406091 > -1.936178754377365 > 132.87999999999997 > 154.45549999999997 > 10 > 0 > N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]cyclopentanecarboxamide > 0 $$$$