10393637 -OEChem-10261720123D 75 79 0 1 0 0 0 0 0999 V2000 6.5096 2.0222 1.1162 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.3477 1.6997 0.3592 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3563 3.0172 -0.8258 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2681 0.4497 -1.5541 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5225 -3.3280 1.1401 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4731 2.4960 0.6721 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1084 3.3831 1.4158 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6522 1.4270 1.7819 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7152 0.1734 0.1757 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2781 -3.8153 -1.4662 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1549 0.9845 1.2838 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4891 2.3799 -0.1408 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.8745 2.1205 0.1676 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6437 1.3963 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9784 3.4073 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3348 2.8930 1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8105 0.7325 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9702 -2.2996 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8265 -2.9688 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2323 -2.8492 -1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8683 -0.8534 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1797 -2.7223 1.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8103 -1.2758 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4241 -3.8951 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2968 -2.4244 -2.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1166 -1.4075 -1.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8756 -1.6565 1.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1776 -4.6357 -2.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1669 -2.0211 1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5132 -0.3292 1.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1264 -1.0274 1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 0.3156 1.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4726 0.6645 1.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 1.3520 1.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8139 1.9068 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3085 0.7363 -1.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9987 -4.0054 2.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5455 3.0165 -1.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5406 0.6732 -2.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6052 -0.4679 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7774 2.9535 -2.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2749 1.7818 -3.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2192 2.8968 -1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6836 1.4385 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7486 1.1360 -1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4874 0.4717 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2861 3.5531 1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1179 4.3764 0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9855 3.7196 1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1945 2.2215 2.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6466 2.4833 -1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4885 0.5450 1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9092 -2.3855 2.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2447 -3.6444 2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6419 -0.8355 1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3947 -4.6024 -0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4863 -2.8626 -3.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9249 -1.1125 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1002 -5.2133 -2.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3250 -5.3132 -2.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0364 -3.9787 -3.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4944 -0.0406 2.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1272 -1.3315 0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1849 1.7051 1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3476 0.0794 1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3815 -3.7915 3.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0342 -3.7117 2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9713 -5.0809 2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1551 3.9406 -0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9296 -0.2306 -3.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8188 -1.3352 -0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7609 -0.7698 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4991 -0.3133 0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5699 3.8163 -3.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4556 1.7329 -4.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 11 1 0 0 0 0 1 35 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 13 1 0 0 0 0 3 51 1 0 0 0 0 4 17 2 0 0 0 0 5 29 1 0 0 0 0 5 37 1 0 0 0 0 6 34 2 0 0 0 0 9 17 1 0 0 0 0 9 21 1 0 0 0 0 9 52 1 0 0 0 0 10 20 1 0 0 0 0 10 24 1 0 0 0 0 10 28 1 0 0 0 0 11 34 1 0 0 0 0 11 65 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 26 2 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 31 1 0 0 0 0 30 33 2 0 0 0 0 30 62 1 0 0 0 0 31 32 2 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 64 1 0 0 0 0 35 36 1 0 0 0 0 35 38 2 0 0 0 0 36 39 2 0 0 0 0 36 40 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 38 41 1 0 0 0 0 38 69 1 0 0 0 0 39 42 1 0 0 0 0 39 70 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 41 42 2 0 0 0 0 41 74 1 0 0 0 0 42 75 1 0 0 0 0 M END > DBMET01791 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OPQKYGDYABHOST-UHFFFAOYSA-N/SDF?record_type=3d > [H]N(C(=O)OC1([H])C([H])([H])C([H])([H])C([H])(O)C1([H])[H])C1=C([H])C2=C(C([H])=C1[H])N(C([H])=C2C([H])([H])C1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])C(=O)N([H])S(=O)(=O)C1=C([H])C([H])=C([H])C([H])=C1C([H])([H])[H])C([H])([H])[H] > InChI=1S/C31H33N3O7S/c1-19-6-4-5-7-29(19)42(38,39)33-30(36)21-9-8-20(28(15-21)40-3)14-22-18-34(2)27-13-10-23(16-26(22)27)32-31(37)41-25-12-11-24(35)17-25/h4-10,13,15-16,18,24-25,35H,11-12,14,17H2,1-3H3,(H,32,37)(H,33,36) > OPQKYGDYABHOST-UHFFFAOYSA-N > C31H33N3O7S > 591.68 > 591.203921589 > 7 > 75 > 63.37976513806781 > 1 > 3 > 0 > 0 > 3-hydroxycyclopentyl N-[3-({2-methoxy-4-[(2-methylbenzenesulfonyl)carbamoyl]phenyl}methyl)-1-methyl-1H-indol-5-yl]carbamate > 3.78 > 4.944232375999999 > -5.39 > 1 > 5 > -1 > 12.930541287314117 > 4.28529686817904 > -1.0821446939862591 > 135.95999999999998 > 160.2027999999999 > 8 > 0 > 2.38e-03 g/l > 3-hydroxycyclopentyl N-[3-({2-methoxy-4-[(2-methylbenzenesulfonyl)carbamoyl]phenyl}methyl)-1-methylindol-5-yl]carbamate > 0 $$$$