60943 -OEChem-12061720203D 68 72 0 1 0 0 0 0 0999 V2000 2.5517 0.1640 2.8966 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4442 5.5444 0.8238 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2390 -0.5784 -2.3621 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1900 0.7276 2.0151 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2865 -0.0890 -1.7903 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4761 -1.7965 -2.5623 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 0.1084 -3.4908 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5379 -2.6706 -2.1268 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2455 -3.3173 1.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5645 -1.7840 1.4947 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3167 0.5263 -1.4543 N 0 0 2 0 0 0 0 0 0 0 0 0 2.2310 -1.6744 -0.1051 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5802 -2.6976 -1.0675 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4519 -0.0006 -0.2753 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5993 1.1936 0.7235 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4607 2.1456 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7412 -0.5797 -0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6545 -1.8815 0.1266 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9668 1.7296 -1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4306 -2.6574 0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7185 -2.8828 1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 -3.6906 1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9939 1.8086 0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9123 3.3188 0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8839 2.4985 -1.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2305 -2.4458 -1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5284 -0.9419 -1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9270 1.3961 1.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3264 2.8068 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8645 4.0830 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3421 3.6784 -1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1926 1.9817 1.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5919 3.3925 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3821 -1.9972 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6920 -0.1727 -1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5249 2.9800 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3997 -2.2836 0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7094 -0.4590 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5634 -1.5145 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6426 -3.0185 2.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7203 -0.9504 1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1461 -0.7736 0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1552 -0.9345 0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6752 -3.0881 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9420 -2.1649 1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7001 -2.3642 2.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6013 -3.5286 1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5756 -4.4668 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1151 -4.1777 2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5206 3.6339 1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2402 2.2555 -2.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7760 0.6145 2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6435 3.1421 -0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0661 4.2880 -1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9314 1.6704 2.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8533 4.1654 -0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4948 -2.6202 -0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8527 0.6307 -1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1307 -2.4910 -0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0793 -3.0881 -1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5108 3.4349 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5875 0.1750 -0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6278 -2.6333 2.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2454 -2.2914 3.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5871 -3.9425 3.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4797 0.0902 1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2401 -1.0450 0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4112 -1.3054 2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 30 1 0 0 0 0 3 6 2 0 0 0 0 3 7 2 0 0 0 0 3 11 1 0 0 0 0 3 27 1 0 0 0 0 4 15 1 0 0 0 0 4 52 1 0 0 0 0 5 17 2 0 0 0 0 8 26 2 0 0 0 0 9 37 1 0 0 0 0 9 40 1 0 0 0 0 10 39 1 0 0 0 0 10 41 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 13 26 1 0 0 0 0 13 59 1 0 0 0 0 13 60 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 19 2 0 0 0 0 16 24 1 0 0 0 0 18 21 1 0 0 0 0 18 26 1 0 0 0 0 18 43 1 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 28 1 0 0 0 0 23 29 2 0 0 0 0 24 30 2 0 0 0 0 24 50 1 0 0 0 0 25 31 2 0 0 0 0 25 51 1 0 0 0 0 27 34 2 0 0 0 0 27 35 1 0 0 0 0 28 32 2 0 0 0 0 29 33 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 31 54 1 0 0 0 0 32 36 1 0 0 0 0 32 55 1 0 0 0 0 33 36 2 0 0 0 0 33 56 1 0 0 0 0 34 37 1 0 0 0 0 34 57 1 0 0 0 0 35 38 2 0 0 0 0 35 58 1 0 0 0 0 36 61 1 0 0 0 0 37 39 2 0 0 0 0 38 39 1 0 0 0 0 38 62 1 0 0 0 0 40 63 1 0 0 0 0 40 64 1 0 0 0 0 40 65 1 0 0 0 0 41 66 1 0 0 0 0 41 67 1 0 0 0 0 41 68 1 0 0 0 0 M END > DB13929 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CEBYCSRFKCEUSW-NAYZPBBASA-N/SDF?record_type=3d > COC1=CC=C(C=C1OC)S(=O)(=O)N1[C@@H](C(=O)N2CCC[C@H]2C(N)=O)[C@](O)(C2=CC(Cl)=CC=C12)C1=CC=CC=C1Cl > InChI=1S/C28H27Cl2N3O7S/c1-39-23-12-10-17(15-24(23)40-2)41(37,38)33-21-11-9-16(29)14-19(21)28(36,18-6-3-4-7-20(18)30)25(33)27(35)32-13-5-8-22(32)26(31)34/h3-4,6-7,9-12,14-15,22,25,36H,5,8,13H2,1-2H3,(H2,31,34)/t22-,25-,28+/m0/s1 > CEBYCSRFKCEUSW-NAYZPBBASA-N > C28H27Cl2N3O7S > 620.5 > 619.0946768 > 7 > 68 > 59.59178443464195 > 1 > 2 > 0 > 0 > (2S)-1-[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxybenzenesulfonyl)-3-hydroxy-2,3-dihydro-1H-indole-2-carbonyl]pyrrolidine-2-carboxamide > 3.74 > 2.8268921346666662 > -4.91 > 1 > 5 > 0 > 12.010632807595172 > 7.721837622287339 > -3.7752169027150786 > 139.46999999999997 > 152.18179999999992 > 6 > 0 > 7.67e-03 g/l > relcovaptan > 0 $$$$