447524 -OEChem-12241909083D 78 81 0 1 0 0 0 0 0999 V2000 0.6164 -2.6239 1.7333 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7471 -0.9717 -1.4327 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2780 0.2470 1.5093 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4786 0.7187 -1.5447 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5247 2.3822 -0.4025 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8716 6.2814 -1.1534 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3223 5.2429 0.7892 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4235 -3.7204 -0.0218 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7974 -2.0091 0.4156 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4975 0.3828 0.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8898 -2.8782 -0.2978 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5636 -4.2210 -0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9746 -4.9521 -1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5112 -5.3589 -1.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4238 -4.1749 -1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6441 -3.0447 0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6228 -4.0114 0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5376 -0.3733 0.7792 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6574 -1.1212 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6549 -2.9293 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6803 0.5225 1.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8775 1.5361 0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6576 -1.8547 1.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6108 -2.9986 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6168 -0.8494 1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5697 -1.9934 -0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5943 1.2176 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4192 2.7919 0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5729 -0.9188 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7913 0.6290 0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 2.1549 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 3.4107 -0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6778 3.7291 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5675 0.1236 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6227 4.4335 -1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5900 1.4203 -0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4843 1.7965 -0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3105 1.2377 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7837 0.0147 0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2211 5.3351 -0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2696 2.2428 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7428 1.0199 0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4857 2.1339 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6191 -2.3648 -1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5146 -4.8703 0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6307 -4.0639 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5672 -5.8572 -1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0869 -4.3267 -2.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2110 -5.8722 -2.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4088 -6.0847 -0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4387 -4.4756 -1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1581 -3.3349 -2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8414 -2.1014 1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0264 -4.9853 0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3508 -4.1228 1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0739 -1.1068 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3275 1.0529 2.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0006 -0.0748 2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2051 0.7618 -0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9231 -1.7879 2.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6281 -3.8328 -1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1601 0.2481 0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6050 -0.0187 2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3090 -2.0637 -1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4165 3.0546 0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 4.7043 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3214 5.0729 -1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0228 3.9641 -2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7994 0.7981 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5344 1.7381 -0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0325 2.3091 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3678 1.3381 -1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0004 -0.8470 1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0696 3.1102 -1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6898 0.9353 1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2325 2.9165 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3832 0.4816 -1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4189 6.8654 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 19 2 0 0 0 0 3 30 2 0 0 0 0 4 37 1 0 0 0 0 4 77 1 0 0 0 0 5 37 2 0 0 0 0 6 40 1 0 0 0 0 6 78 1 0 0 0 0 7 40 2 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 53 1 0 0 0 0 10 18 1 0 0 0 0 10 30 1 0 0 0 0 10 59 1 0 0 0 0 11 12 1 0 0 0 0 11 16 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 15 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 17 20 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 56 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 25 1 0 0 0 0 23 60 1 0 0 0 0 24 26 2 0 0 0 0 24 61 1 0 0 0 0 25 29 2 0 0 0 0 25 63 1 0 0 0 0 26 29 1 0 0 0 0 26 64 1 0 0 0 0 27 31 1 0 0 0 0 27 62 1 0 0 0 0 28 33 2 0 0 0 0 28 65 1 0 0 0 0 29 34 1 0 0 0 0 30 36 1 0 0 0 0 31 32 2 0 0 0 0 31 37 1 0 0 0 0 32 33 1 0 0 0 0 32 35 1 0 0 0 0 33 66 1 0 0 0 0 34 38 2 0 0 0 0 34 39 1 0 0 0 0 35 40 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 38 41 1 0 0 0 0 38 72 1 0 0 0 0 39 42 2 0 0 0 0 39 73 1 0 0 0 0 41 43 2 0 0 0 0 41 74 1 0 0 0 0 42 43 1 0 0 0 0 42 75 1 0 0 0 0 43 76 1 0 0 0 0 M END > DB03712 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CEKLBQMULVLLTD-VMPREFPWSA-N/SDF?record_type=3d > CC(=O)N[C@@H](CC1=CC(C(O)=O)=C(CC(O)=O)C=C1)C(=O)N[C@H]1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O > InChI=1S/C33H35N3O7/c1-21(37)34-29(18-23-12-15-26(19-30(38)39)27(17-23)33(42)43)31(40)35-28-9-5-6-16-36(32(28)41)20-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,28-29H,5-6,9,16,18-20H2,1H3,(H,34,37)(H,35,40)(H,38,39)(H,42,43)/t28-,29-/m0/s1 > CEKLBQMULVLLTD-VMPREFPWSA-N > C33H35N3O7 > 585.6469 > 585.247500489 > 7 > 78 > -1.9989714412796915 > 62.599133194759794 > 0 > 4 > 0 > 0 > 5-[(2S)-2-{[(3S)-1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]-2-(carboxymethyl)benzoic acid > 3.160940029999999 > 1 > -2 > 4 > -2 > 4.111566042671294 > 3.4134887225396304 > -1.9361825239893462 > 153.11 > 159.17909999999995 > 11 > 0 > [(2R,3S,5R)-5-(5-fluoro-2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid > 0 $$$$