51353551 -OEChem-10051722443D 76 80 0 1 0 0 0 0 0999 V2000 -0.0287 1.7549 -1.2825 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2682 -1.8226 -1.5025 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4803 -0.3654 -1.4831 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2725 -0.4269 1.4328 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2516 2.0439 -0.4334 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7981 2.7467 -2.0335 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5505 0.6753 0.1041 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4403 -2.1703 0.0355 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0481 1.2727 -0.8745 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0807 0.4366 -0.3507 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3476 0.8063 -0.2506 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7896 -0.0561 0.0537 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8541 -0.3415 1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6395 1.5494 -0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3143 -1.6543 1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2817 0.8822 -0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5820 -1.4178 -0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2323 0.5730 -1.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7496 0.7234 -0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7832 -0.0114 2.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5725 -3.5285 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 -2.5343 2.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2188 2.5659 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4230 -0.7554 -0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1140 0.3720 -2.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1360 -0.9095 3.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5694 -2.1700 3.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7882 -4.0120 -0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5114 -4.3934 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2531 0.2111 0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5747 3.6873 -0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0258 2.6891 0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9202 -5.3605 -1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3795 -5.7419 -0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7379 4.9321 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1889 3.9339 1.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8363 -6.2253 -0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5451 5.0554 0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6984 0.8068 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6659 1.4597 -0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0632 0.1548 1.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9980 1.4604 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3952 0.1559 1.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3627 0.8084 0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0073 2.1400 -0.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7880 -0.1060 1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2723 2.2309 -1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9302 2.1539 0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1152 1.1973 -1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2305 0.9764 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2481 -3.5346 2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1547 0.9393 -1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6257 -1.4729 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4544 -0.6125 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3679 -1.2198 -0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3065 -0.3134 -3.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9265 1.3254 -3.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0441 -0.0434 -3.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8392 -0.6126 3.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8232 -2.8727 3.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6413 -3.3514 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4632 -4.0376 0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9745 3.6226 -1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5284 1.8236 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8662 -5.7365 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2225 -6.4159 -0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2440 5.8070 -0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8162 4.0298 2.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9390 -7.2751 -1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1586 1.3019 -1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6736 6.0249 1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3745 1.9661 -1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3733 -0.3719 1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6799 -0.3516 2.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3876 0.7840 1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9246 2.5055 -0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 17 2 0 0 0 0 3 19 2 0 0 0 0 4 30 2 0 0 0 0 5 45 1 0 0 0 0 5 76 1 0 0 0 0 6 45 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 52 1 0 0 0 0 11 30 1 0 0 0 0 11 39 1 0 0 0 0 11 70 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 46 1 0 0 0 0 13 15 1 0 0 0 0 13 20 2 0 0 0 0 14 19 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 22 2 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 18 49 1 0 0 0 0 20 26 1 0 0 0 0 20 50 1 0 0 0 0 21 28 2 0 0 0 0 21 29 1 0 0 0 0 22 27 1 0 0 0 0 22 51 1 0 0 0 0 23 31 2 0 0 0 0 23 32 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 27 2 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 28 33 1 0 0 0 0 28 61 1 0 0 0 0 29 34 2 0 0 0 0 29 62 1 0 0 0 0 31 35 1 0 0 0 0 31 63 1 0 0 0 0 32 36 2 0 0 0 0 32 64 1 0 0 0 0 33 37 2 0 0 0 0 33 65 1 0 0 0 0 34 37 1 0 0 0 0 34 66 1 0 0 0 0 35 38 2 0 0 0 0 35 67 1 0 0 0 0 36 38 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 38 71 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 40 42 2 0 0 0 0 40 72 1 0 0 0 0 41 43 1 0 0 0 0 41 73 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 43 44 2 0 0 0 0 43 74 1 0 0 0 0 44 75 1 0 0 0 0 M END > DB12309 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CABBMMXFOOZVMS-PMERELPUSA-N/SDF?record_type=3d > CC(C)N(C(=O)CN1C2=CC=CC=C2N(C2=CC=CC=C2)C(=O)[C@@H](NC(=O)NC2=CC=CC(=C2)C(O)=O)C1=O)C1=CC=CC=C1 > InChI=1S/C34H31N5O6/c1-22(2)38(25-14-5-3-6-15-25)29(40)21-37-27-18-9-10-19-28(27)39(26-16-7-4-8-17-26)32(42)30(31(37)41)36-34(45)35-24-13-11-12-23(20-24)33(43)44/h3-20,22,30H,21H2,1-2H3,(H,43,44)(H2,35,36,45)/t30-/m0/s1 > CABBMMXFOOZVMS-PMERELPUSA-N > C34H31N5O6 > 605.651 > 605.227433738 > 6 > 76 > 61.49336508814907 > 1 > 3 > 0 > 0 > 3-({[(3S)-2,4-dioxo-1-phenyl-5-{[phenyl(propan-2-yl)carbamoyl]methyl}-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl]carbamoyl}amino)benzoic acid > 3.35 > 4.062153782333333 > -5.42 > 1 > 5 > -2 > 3.9488386590670563 > 2.773370183971948 > -4.391846912247898 > 139.35999999999999 > 166.96649999999994 > 8 > 0 > 2.28e-03 g/l > 3-({[(3S)-1-{[isopropyl(phenyl)carbamoyl]methyl}-2,4-dioxo-5-phenyl-3H-1,5-benzodiazepin-3-yl]carbamoyl}amino)benzoic acid > 0 $$$$