9911647 -OEChem-10271711043D 62 64 0 1 0 0 0 0 0999 V2000 -4.0927 -0.9603 -1.1132 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0284 -2.7698 -1.0856 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 -1.5715 -2.0712 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2785 3.0888 0.7470 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4548 -0.6250 0.4929 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1640 -1.4122 -1.5566 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6482 -1.5107 0.6461 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7163 -2.6097 -1.1535 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3988 -2.7140 0.1444 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8113 -1.9261 0.3276 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8023 -3.0584 0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8527 0.2432 1.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5699 -0.2395 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4745 -2.8460 2.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1722 -4.4530 0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1202 1.1542 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1739 -2.0452 -1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4327 0.5939 1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3407 1.5230 -0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8319 2.9579 -0.6002 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0992 0.9748 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5529 0.5391 2.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2057 1.2466 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 1.3013 -0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8720 0.8655 1.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9867 3.2973 -1.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5736 1.5862 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4811 0.6241 -0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9771 2.9142 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7922 0.9901 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2883 3.2801 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1036 -0.7570 -0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1958 2.3181 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9846 -1.9922 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6039 -3.0738 -0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8961 -0.3022 2.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3950 1.1745 1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0835 -1.9374 2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1436 -3.6813 2.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7296 -2.7809 2.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3217 -4.5328 1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9000 -5.2245 0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8217 -4.6834 -0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3278 1.8860 -0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4115 1.2021 1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0914 1.3901 -1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1488 0.8161 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0089 3.6642 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8523 1.0431 -0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3069 0.2450 3.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4623 1.5995 -1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6279 0.8184 2.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8422 2.6366 -1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6883 3.2123 -2.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3366 4.3197 -1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3363 -2.8396 -1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5673 4.0089 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2844 3.6788 0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5169 0.2555 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6028 4.3141 0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 2.6031 -0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6219 -3.3909 -1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 17 1 0 0 0 0 2 56 1 0 0 0 0 3 17 2 0 0 0 0 4 20 1 0 0 0 0 4 57 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 32 2 0 0 0 0 7 9 2 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 62 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 12 18 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 19 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 26 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 22 25 2 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 28 32 1 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 30 33 1 0 0 0 0 30 59 1 0 0 0 0 31 33 2 0 0 0 0 31 60 1 0 0 0 0 33 61 1 0 0 0 0 M END > DBMET00011 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ICSQZMPILLPFKC-XLDIYJRPSA-N/SDF?record_type=3d > [H]C(C)(O)CCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@]([H])(C(C)C)C(O)=O > InChI=1S/C24H29N5O4/c1-15(2)22(24(32)33)29(21(31)13-8-16(3)30)14-17-9-11-18(12-10-17)19-6-4-5-7-20(19)23-25-27-28-26-23/h4-7,9-12,15-16,22,30H,8,13-14H2,1-3H3,(H,32,33)(H,25,26,27,28)/t16?,22-/m0/s1 > ICSQZMPILLPFKC-XLDIYJRPSA-N > C24H29N5O4 > 451.5182 > 451.221954441 > 7 > 62 > 47.53358599128701 > 1 > 3 > 0 > 0 > (2S)-2-(4-hydroxy-N-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}pentanamido)-3-methylbutanoic acid > 2.75 > 3.853056139666667 > -3.97 > 1 > 3 > -2 > 5.86009080143549 > 4.234694197208333 > -0.65667407772484 > 132.29999999999998 > 136.51980000000003 > 10 > 1 > 4.82e-02 g/l > (2S)-2-(4-hydroxy-N-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}pentanamido)-3-methylbutanoic acid > 0 $$$$