9828911 -OEChem-10061700073D 82 85 0 1 0 0 0 0 0999 V2000 0.6852 -1.7774 0.8461 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8944 -1.9345 -2.9618 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0764 -1.9392 1.2920 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 -0.8316 -1.8953 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 -2.1452 1.7754 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1529 -1.8374 1.6924 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4709 -1.5701 -0.9567 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0034 1.9301 0.1048 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9026 -3.8754 1.5519 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4788 -0.4947 -0.0363 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5587 -1.1479 -0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3574 0.1207 -0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9599 -2.0936 -1.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1115 0.5849 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8717 -1.4011 -2.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 -1.5263 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4897 -1.1686 -2.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2957 1.8719 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4844 -0.5444 -1.1371 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0566 0.7340 -1.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2815 2.8297 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4808 2.1096 -0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3255 -3.1591 2.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0718 1.3859 -0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6997 -2.2037 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4526 4.0250 -0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6519 3.3050 -1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9619 -2.9512 1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 -1.2690 2.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8152 2.3606 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8113 -3.2687 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6379 4.2626 -1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4258 1.1418 -0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0436 2.6849 0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4703 -4.3760 -0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1657 -2.6324 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6521 3.0001 0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1675 3.6206 1.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7608 3.9381 1.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0003 4.2420 2.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9882 -0.3404 -1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4553 -1.5594 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7268 0.9298 -1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5758 0.5546 -0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7485 -2.4431 -2.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5494 -2.9791 -1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1173 0.3587 1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5068 0.7794 1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -2.1138 -3.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2923 -0.5800 -3.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0696 -0.3396 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5256 0.5202 -2.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2483 1.4451 -1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3775 2.6693 0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2876 1.3816 -0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0090 -1.8538 -1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7936 -4.1181 2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2404 -3.2839 2.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5861 -2.8589 3.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 4.7747 -0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5760 3.4917 -1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 -3.4741 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1159 -3.7049 1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9508 -2.5999 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0309 -0.4754 3.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6627 -0.8259 2.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7847 -2.0233 3.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7722 5.1946 -1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0315 0.4801 -1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9915 1.9547 0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4720 -4.7891 -0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4786 -4.0073 -1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1920 -5.1998 -0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3926 -1.8058 0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1839 -2.2244 -1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9795 -3.3636 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6914 2.7790 0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1066 -3.1597 2.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0074 -4.2887 1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1319 3.8580 2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8671 4.4371 2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0617 4.9745 3.0275 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 25 2 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 23 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 19 1 0 0 0 0 7 25 1 0 0 0 0 7 56 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 70 1 0 0 0 0 9 31 1 0 0 0 0 9 78 1 0 0 0 0 9 79 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 15 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 18 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 17 19 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 51 1 0 0 0 0 20 24 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 26 1 0 0 0 0 21 54 1 0 0 0 0 22 27 2 0 0 0 0 22 55 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 30 1 0 0 0 0 24 33 2 0 0 0 0 25 31 1 0 0 0 0 26 32 2 0 0 0 0 26 60 1 0 0 0 0 27 32 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 34 1 0 0 0 0 30 37 2 0 0 0 0 31 35 1 0 0 0 0 31 36 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 34 38 2 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 37 39 1 0 0 0 0 37 77 1 0 0 0 0 38 40 1 0 0 0 0 38 80 1 0 0 0 0 39 40 2 0 0 0 0 39 81 1 0 0 0 0 40 82 1 0 0 0 0 M END > DB06645 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VQPFSIRUEPQQPP-MXBOTTGLSA-N/SDF?record_type=3d > CN(C)N(C)C(=O)[C@@]1(CC2=CC=CC=C2)CCCN(C1)C(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)C(C)(C)N > InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/t26-,31-/m1/s1 > VQPFSIRUEPQQPP-MXBOTTGLSA-N > C31H42N6O3 > 546.716 > 546.331839236 > 5 > 82 > 61.09761314798794 > 1 > 3 > 0 > 0 > 2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-(N,N',N'-trimethylhydrazinecarbonyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide > 2.86 > 2.3624664059999976 > -4.72 > 1 > 4 > 1 > 16.14981423306129 > 12.703821266301063 > 8.341814547281967 > 114.77 > 157.0663 > 9 > 0 > 1.03e-02 g/l > 2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-(N,N',N'-trimethylhydrazinecarbonyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide > 0 $$$$