9804984 -OEChem-09082313383D 61 63 0 0 0 0 0 0 0999 V2000 -3.9840 -1.3176 -0.8018 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3508 -1.2605 -2.0492 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7506 -2.6395 -2.2503 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4835 -0.2731 -3.1022 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1241 -1.9150 -0.2691 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2434 -3.2337 -0.2533 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2436 -1.2165 -1.4373 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7400 2.5419 0.0677 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9137 2.5544 -1.7908 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8491 0.4642 0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8277 -0.5271 1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4527 -0.3962 0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2422 0.2502 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4244 -0.6428 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4280 0.3991 1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 0.9279 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4186 1.9205 0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2430 0.2573 1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0207 0.3625 1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7489 2.1473 -0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4373 2.2401 0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1939 1.0192 1.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4657 2.8042 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7366 2.9412 1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2039 -2.3539 0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8334 -2.2215 -0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7937 -2.8564 0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9888 -3.3283 1.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6091 1.5144 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9439 3.1434 -1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4101 -2.8435 1.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3324 1.5378 -0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9131 0.2717 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1947 -1.5523 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8049 -0.3746 2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5256 1.0554 1.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1951 2.6040 0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2393 2.1460 1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5088 2.1504 0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5822 -0.7720 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2457 0.4549 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9729 0.9247 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1963 -0.5858 1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4954 2.5997 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9425 0.5679 2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6427 3.7543 -0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1538 2.7290 2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6230 4.0301 0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8098 -0.3864 -1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7242 -2.1853 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1454 -1.3770 1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2453 -2.9691 1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8339 -3.8258 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4840 -3.4532 2.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0224 -4.3140 1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6559 0.8829 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 3.9952 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9537 -3.5549 2.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4139 -1.8715 2.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9528 -2.7426 0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1354 0.8761 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 26 2 0 0 0 0 7 26 1 0 0 0 0 7 49 1 0 0 0 0 8 24 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 30 2 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 36 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 22 1 0 0 0 0 19 43 1 0 0 0 0 20 23 2 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 31 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 32 2 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 M END > DB18038 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XTEOJPUYZWEXFI-UHFFFAOYSA-N/SDF?record_type=3d > CCCCOC(=O)NS(=O)(=O)C1=C(C=C(CC(C)C)S1)C1=CC=C(CN2C=CN=C2)C=C1 > InChI=1S/C23H29N3O4S2/c1-4-5-12-30-23(27)25-32(28,29)22-21(14-20(31-22)13-17(2)3)19-8-6-18(7-9-19)15-26-11-10-24-16-26/h6-11,14,16-17H,4-5,12-13,15H2,1-3H3,(H,25,27) > XTEOJPUYZWEXFI-UHFFFAOYSA-N > C23H29N3O4S2 > 475.62 > 475.159948774 > 4 > 61 > 0.9999749822277991 > 50.231208451011526 > 1 > 1 > 0 > 1 > butyl N-[(3-{4-[(1H-imidazol-1-yl)methyl]phenyl}-5-(2-methylpropyl)thiophen-2-yl)sulfonyl]carbamate > 4.579399162119129 > 1 > -1 > 3 > -1 > 4.6077253321643035 > 6.471551528854056 > 90.29 > 125.87489999999998 > 10 > 1 > butyl N-{3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-ylsulfonyl}carbamate > 0 $$$$