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C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7062 -3.5956 2.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4981 3.7591 -1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9855 2.0697 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6802 1.5684 1.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3285 -0.7450 0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9935 1.0173 -0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6490 0.5440 1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2987 1.2303 -0.6359 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9408 1.7254 -1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 -1.9358 1.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3801 1.5342 -1.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6009 -2.2535 0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7746 1.4928 -1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 -1.8968 0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4934 0.2973 -1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3446 2.6497 -0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9065 -2.3938 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3974 -3.1272 -0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7821 0.2588 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6334 2.6110 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3111 -2.2519 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2466 -3.7152 -1.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3521 1.4156 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6273 -3.5572 -1.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1562 -2.8333 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5408 -4.1735 -2.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1688 3.5995 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6290 2.0593 -1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5622 1.3816 -0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2085 5.6335 0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0468 4.7239 -1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8039 -3.2071 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0455 -2.2170 -0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3872 -2.1463 3.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5942 -3.5876 2.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0738 1.9815 1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8951 1.0400 0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4711 4.4938 1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5683 5.1994 0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9395 0.8246 0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1708 3.8094 1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2429 2.6814 2.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7393 -4.3805 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0680 -4.9457 0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7731 -4.4155 2.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5388 -2.9064 2.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1736 3.4563 -2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7865 4.8150 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4714 3.0538 -0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1584 2.0961 -1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2084 2.5220 2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3398 1.2446 2.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6677 -3.0006 -0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4066 1.2887 -1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5241 0.0327 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1952 -0.4528 1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5368 0.4718 1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5328 1.7395 0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3665 3.5242 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9099 -0.7816 -1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3097 0.8361 -2.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2167 2.5286 -2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0156 -1.3017 1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0674 -0.6052 -1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7936 3.5864 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3430 -0.6713 -0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0772 3.5116 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7403 -1.6911 1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8304 -4.2830 -2.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3558 1.3858 0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2311 -2.7114 -0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8079 -5.1893 -2.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0684 -4.2181 -3.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4596 -3.5876 -2.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 1 38 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 25 2 0 0 0 0 4 29 2 0 0 0 0 5 30 2 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 7 73 1 0 0 0 0 8 22 1 0 0 0 0 8 29 1 0 0 0 0 8 79 1 0 0 0 0 9 25 1 0 0 0 0 9 28 1 0 0 0 0 9 80 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 11 47 1 0 0 0 0 12 16 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 17 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 20 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 21 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 21 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 26 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 24 27 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 26 74 1 0 0 0 0 26 75 1 0 0 0 0 27 76 1 0 0 0 0 27 77 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 28 78 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 81 1 0 0 0 0 31 82 1 0 0 0 0 32 34 2 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 34 83 1 0 0 0 0 35 39 1 0 0 0 0 35 84 1 0 0 0 0 36 40 2 0 0 0 0 36 85 1 0 0 0 0 37 38 2 0 0 0 0 37 41 1 0 0 0 0 38 42 1 0 0 0 0 39 43 2 0 0 0 0 39 86 1 0 0 0 0 40 43 1 0 0 0 0 40 87 1 0 0 0 0 41 45 2 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 90 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 45 91 1 0 0 0 0 46 92 1 0 0 0 0 46 93 1 0 0 0 0 46 94 1 0 0 0 0 M END > DB12042 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YQYSVMKCMIUCHY-WJOKGBTCSA-N/SDF?record_type=3d > CC1=CC=C2C=C(SC2=C1)C(=O)NC1(CCCC1)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)NCC1CCN(CC2CCOCC2)CC1 > InChI=1S/C37H48N4O4S/c1-26-9-10-30-23-33(46-32(30)21-26)35(43)40-37(15-5-6-16-37)36(44)39-31(22-27-7-3-2-4-8-27)34(42)38-24-28-11-17-41(18-12-28)25-29-13-19-45-20-14-29/h2-4,7-10,21,23,28-29,31H,5-6,11-20,22,24-25H2,1H3,(H,38,42)(H,39,44)(H,40,43)/t31-/m1/s1 > YQYSVMKCMIUCHY-WJOKGBTCSA-N > C37H48N4O4S > 644.88 > 644.339627216 > 5 > 94 > 72.96023761114385 > 0 > 3 > 0 > 0 > 6-methyl-N-(1-{[(1R)-1-[({1-[(oxan-4-yl)methyl]piperidin-4-yl}methyl)carbamoyl]-2-phenylethyl]carbamoyl}cyclopentyl)-1-benzothiophene-2-carboxamide > 4.97 > 5.076014648666667 > -6.31 > 1 > 6 > 1 > 14.697483603914751 > 12.37386308982633 > 10.0339974822379 > 99.77000000000001 > 182.93399999999997 > 11 > 0 > 3.14e-04 g/l > 6-methyl-N-(1-{[(1R)-1-({[1-(oxan-4-ylmethyl)piperidin-4-yl]methyl}carbamoyl)-2-phenylethyl]carbamoyl}cyclopentyl)-1-benzothiophene-2-carboxamide > 0 $$$$