1989 -OEChem-10051719143D 42 43 0 0 0 0 0 0 0999 V2000 0.6028 -2.5729 -0.2386 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3659 -1.1044 1.6626 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5443 -3.1883 1.0732 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9369 -3.3636 -1.4075 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1284 2.3381 -1.0336 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7759 -0.4787 -0.0591 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8508 -1.7219 -0.5304 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7422 0.2290 0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3378 1.6956 0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1502 0.1112 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5076 2.5141 -0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3170 0.9323 -1.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9194 2.3900 -0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6573 -1.0924 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7655 -1.2434 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0286 -0.6369 1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3907 -0.8326 -1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5845 0.8404 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9452 0.4132 1.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3074 0.2175 -1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5408 1.9345 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8492 2.6193 1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7488 -0.2477 1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2984 1.7691 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9612 2.1402 1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8796 0.4620 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3889 -0.9386 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7819 2.1802 -1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2865 3.5674 -0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3610 0.8832 -1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7133 0.5001 -1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6296 2.8649 -0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9858 2.9318 -1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8938 -0.4893 -1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1892 -1.6982 -1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5383 -0.9526 1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1826 -1.2986 -2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1307 0.8704 2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7913 0.5336 -2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2779 1.9022 2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 3.0821 1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5873 3.4100 1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 14 2 0 0 0 0 5 21 2 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 34 1 0 0 0 0 7 14 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 17 20 2 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > DB00414 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VGZSUPCWNCWDAN-UHFFFAOYSA-N/SDF?record_type=3d > CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1 > InChI=1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19) > VGZSUPCWNCWDAN-UHFFFAOYSA-N > C15H20N2O4S > 324.395 > 324.114377828 > 4 > 42 > -0.9979468311591344 > 33.96530430945232 > 1 > 2 > 0 > 1 > 1-(4-acetylbenzenesulfonyl)-3-cyclohexylurea > 1.72 > 1.8149334736666671 > -3.83 > 0 > -1 > 2 > -1 > 15.767579752295735 > 4.313317626025074 > -7.419213725695493 > 92.34 > 82.7722 > 3 > 1 > 4.83e-02 g/l > tetrahydrofolic acid > 0 $$$$