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1.3135 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9564 -2.0218 1.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3030 -2.8596 1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8035 -2.4836 -0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 0.1132 0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3632 2.5439 1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9850 -3.1307 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8102 3.4609 -1.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4040 -2.1435 1.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -2.6361 -2.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8004 2.9864 1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6862 -3.9337 -1.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6179 4.1190 -2.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0456 3.5350 -2.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0923 4.1799 -0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0081 -3.4336 -2.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1926 -4.0774 -2.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7760 -2.8093 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4076 -1.5968 2.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 2.3458 2.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2793 4.0358 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1211 -2.9067 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9786 2.7545 2.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6079 4.4444 0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4574 3.8037 1.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0478 -2.3260 0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7296 -0.2969 -1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2774 0.0363 0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9698 0.3860 1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1264 -2.2328 -1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8063 -1.8737 0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2497 -0.6345 -2.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3885 1.0618 -2.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3416 -1.4784 1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6128 -3.0653 1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7309 -0.7363 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3848 2.3217 -0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0366 1.2365 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7412 1.6812 -0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4546 -2.3710 0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1392 -1.5295 2.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6670 -3.0126 2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8300 -1.3258 2.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3699 -2.6682 1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9749 -3.7083 1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9922 2.2282 2.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7607 3.4245 0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0219 0.0297 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1044 1.3637 -2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0465 0.3067 -2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3762 -2.1546 -2.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5955 -4.4417 -0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7285 4.1840 -1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3364 3.5623 -3.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8637 5.1427 -2.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9125 3.0615 -2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3128 4.5727 -3.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8720 3.0156 -3.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4329 5.2062 -0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8769 3.6665 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2127 4.2498 0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9542 -0.4176 1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6348 -3.5640 -3.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7257 -4.6991 -3.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0353 -3.2679 -0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1816 -1.0657 3.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2904 1.5285 2.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6281 4.5410 -0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4345 -3.4231 -0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6402 2.2551 3.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9811 5.2608 0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4920 4.1215 1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1095 -2.3748 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 69 1 0 0 0 0 2 20 1 0 0 0 0 2 81 1 0 0 0 0 3 19 2 0 0 0 0 4 24 2 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 11 1 0 0 0 0 6 14 1 0 0 0 0 6 21 1 0 0 0 0 7 18 1 0 0 0 0 7 24 1 0 0 0 0 7 67 1 0 0 0 0 8 19 1 0 0 0 0 8 27 1 0 0 0 0 8 68 1 0 0 0 0 9 38 1 0 0 0 0 9 45 2 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 14 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 15 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 16 1 0 0 0 0 15 55 1 0 0 0 0 16 17 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 17 58 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 18 59 1 0 0 0 0 20 22 1 0 0 0 0 20 60 1 0 0 0 0 21 28 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 26 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 26 1 0 0 0 0 23 29 2 0 0 0 0 25 30 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 31 2 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 27 34 1 0 0 0 0 28 37 1 0 0 0 0 28 38 2 0 0 0 0 29 35 1 0 0 0 0 29 70 1 0 0 0 0 30 39 2 0 0 0 0 30 40 1 0 0 0 0 31 36 1 0 0 0 0 31 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 35 36 2 0 0 0 0 35 82 1 0 0 0 0 36 83 1 0 0 0 0 37 41 2 0 0 0 0 37 84 1 0 0 0 0 38 85 1 0 0 0 0 39 42 1 0 0 0 0 39 86 1 0 0 0 0 40 43 2 0 0 0 0 40 87 1 0 0 0 0 41 45 1 0 0 0 0 41 88 1 0 0 0 0 42 44 2 0 0 0 0 42 89 1 0 0 0 0 43 44 1 0 0 0 0 43 90 1 0 0 0 0 44 91 1 0 0 0 0 45 92 1 0 0 0 0 M END > DB00224 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CBVCZFGXHXORBI-PXQQMZJSSA-N/SDF?record_type=3d > CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12 > InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1 > CBVCZFGXHXORBI-PXQQMZJSSA-N > C36H47N5O4 > 613.7895 > 613.362805017 > 7 > 92 > 0.36303762058516187 > 68.9394630186978 > 0 > 4 > 0 > 0 > (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tert-butyl-4-[(pyridin-3-yl)methyl]piperazine-2-carboxamide > 3.26 > 2.809930858 > -4.11 > 1 > 1 > 5 > 0 > 14.199628883784126 > 13.007129051305679 > 6.755975173520156 > 118.02999999999999 > 175.8940999999999 > 12 > 0 > 4.82e-02 g/l > tetrahydrofolic acid > 0 $$$$