447522 -OEChem-01032016063D 84 87 0 1 0 0 0 0 0999 V2000 1.2681 -3.6180 0.4792 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 0.0451 0.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2930 3.4386 1.1848 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6827 5.2180 -2.3235 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0571 -1.1981 2.4692 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -3.1082 2.1555 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0873 -3.1849 -1.6137 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6395 -5.6600 0.2257 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4456 -4.2358 -2.9207 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2306 -4.6297 -1.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8701 0.4576 2.0343 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6977 2.1846 0.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3924 4.0637 -1.2436 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7174 2.1222 1.1147 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2597 3.2927 0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9223 3.6675 2.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8061 2.5772 2.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0506 1.2885 3.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 0.7754 0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6677 -0.7606 1.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7235 2.7940 -1.1118 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9136 2.8426 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -0.5398 1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7097 1.6207 -1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0213 0.2830 -0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1014 -0.1523 1.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0577 -0.7220 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7574 -0.2554 0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6492 -0.4151 -2.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3145 0.0526 1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2705 -0.5171 -0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7492 -2.1899 -0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3990 -0.1298 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 -1.4921 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8113 5.1717 -1.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0133 -1.6514 -1.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -3.5160 -0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6568 0.0827 -0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7175 6.3734 -1.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8581 -2.0320 1.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1368 -3.7227 -1.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1061 -4.6446 -0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9740 1.3455 -1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5523 -0.9752 -0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1866 1.5506 -1.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7648 -0.7700 -1.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0819 0.4929 -2.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7269 -1.6201 3.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2671 2.1584 2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0326 3.0725 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2711 4.1834 0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1492 3.9515 3.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5373 4.5618 2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6557 2.3872 2.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2193 2.9665 3.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6057 0.7179 3.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0696 1.5027 3.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4627 1.7465 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 -1.5302 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8247 -1.1653 2.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0421 2.6848 -1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3323 1.6323 -1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4139 1.7381 -0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3079 4.1649 -0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0491 -0.0080 3.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1906 -1.0300 -0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0566 0.2843 1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8530 -0.0064 -3.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1845 0.3543 1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3193 -0.6650 -1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7695 -2.1620 -2.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7405 6.7960 -0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3430 7.1264 -2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7309 6.0922 -2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2874 2.1810 -1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3207 -1.9660 -0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4337 2.5338 -2.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4621 -1.5935 -1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0261 0.6526 -2.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6855 -3.2760 -2.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3031 -6.3749 0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1127 -2.5244 3.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6368 -1.7946 4.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1523 -0.8233 4.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 19 2 0 0 0 0 3 22 2 0 0 0 0 4 35 2 0 0 0 0 5 40 1 0 0 0 0 5 48 1 0 0 0 0 6 40 2 0 0 0 0 7 41 1 0 0 0 0 7 80 1 0 0 0 0 8 42 1 0 0 0 0 8 81 1 0 0 0 0 9 41 2 0 0 0 0 10 42 2 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 12 58 1 0 0 0 0 13 21 1 0 0 0 0 13 35 1 0 0 0 0 13 64 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 15 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 18 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 20 23 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 61 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 65 1 0 0 0 0 27 31 2 0 0 0 0 27 66 1 0 0 0 0 28 34 1 0 0 0 0 28 67 1 0 0 0 0 29 36 2 0 0 0 0 29 68 1 0 0 0 0 30 33 2 0 0 0 0 30 69 1 0 0 0 0 31 33 1 0 0 0 0 31 70 1 0 0 0 0 32 34 2 0 0 0 0 32 36 1 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 34 40 1 0 0 0 0 35 39 1 0 0 0 0 36 71 1 0 0 0 0 37 41 1 0 0 0 0 37 42 1 0 0 0 0 38 43 2 0 0 0 0 38 44 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 43 45 1 0 0 0 0 43 75 1 0 0 0 0 44 46 2 0 0 0 0 44 76 1 0 0 0 0 45 47 2 0 0 0 0 45 77 1 0 0 0 0 46 47 1 0 0 0 0 46 78 1 0 0 0 0 47 79 1 0 0 0 0 48 82 1 0 0 0 0 48 83 1 0 0 0 0 48 84 1 0 0 0 0 M END > DB02432 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RLLAUERCSKPFGD-VMPREFPWSA-N/SDF?record_type=3d > COC(=O)C1=C(C=CC(C[C@H](NC(C)=O)C(=O)N[C@H]2CCCCN(CC3=CC=C(C=C3)C3=CC=CC=C3)C2=O)=C1)C(F)(C(O)=O)C(O)=O > InChI=1S/C35H36FN3O9/c1-21(40)37-29(19-23-13-16-27(26(18-23)32(43)48-2)35(36,33(44)45)34(46)47)30(41)38-28-10-6-7-17-39(31(28)42)20-22-11-14-25(15-12-22)24-8-4-3-5-9-24/h3-5,8-9,11-16,18,28-29H,6-7,10,17,19-20H2,1-2H3,(H,37,40)(H,38,41)(H,44,45)(H,46,47)/t28-,29-/m0/s1 > RLLAUERCSKPFGD-VMPREFPWSA-N > C35H36FN3O9 > 661.6734 > 661.24355797 > 8 > 84 > -1.996270099288957 > 65.90043449548224 > 0 > 4 > 0 > 0 > 2-{4-[(2S)-2-{[(3S)-1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]-2-(methoxycarbonyl)phenyl}-2-fluoropropanedioic acid > 3.541087074333332 > 1 > -2 > 4 > -2 > 4.873694882549478 > 2.2472737351647343 > -1.93620843595881 > 179.40999999999997 > 169.79380000000006 > 13 > 0 > (2S)-2-({4-[(2E)-N-({2-amino-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid > 0 $$$$