57484374 -OEChem-11101923553D 47 48 0 1 0 0 0 0 0999 V2000 2.7525 2.9866 -1.7442 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7128 3.0625 1.3909 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4752 -2.6841 0.4997 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3867 0.9993 -0.5296 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4990 -0.7832 0.6701 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1882 -2.6798 -1.7794 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8402 -0.3780 0.1924 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8996 -2.5264 0.4634 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1474 -0.6156 0.4674 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4342 -1.7316 -0.4130 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3180 -2.7633 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0486 -2.1317 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7881 -2.4226 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5460 -1.7538 1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8141 -1.9256 -1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 0.5124 0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8089 -1.1702 1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0771 -1.3419 -1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5744 -0.9643 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9211 1.3131 1.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1595 3.0419 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 2.5849 1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1079 3.4818 -0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8854 -1.1519 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2087 2.5681 0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1018 3.4651 -1.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2602 3.0082 -0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2629 -1.1707 -1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3230 -3.4852 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5086 -3.3615 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2712 -1.1120 1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0367 -1.9119 2.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4360 -2.2132 -2.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1874 -0.8784 2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6652 -1.1832 -2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8679 1.1763 2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1090 0.9738 2.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6122 -2.4545 -2.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0803 -3.1241 -1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0157 2.2441 2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0007 3.8404 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1043 2.2151 0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1271 3.8104 -2.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2967 0.3861 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9637 -1.2025 0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0520 -3.0801 0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7687 -3.0320 0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 13 2 0 0 0 0 4 16 2 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 5 31 1 0 0 0 0 6 13 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 19 1 0 0 0 0 7 24 2 0 0 0 0 8 24 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 24 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 15 18 2 0 0 0 0 15 33 1 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 40 1 0 0 0 0 23 26 2 0 0 0 0 23 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 M END > DB07105 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IEEYGOJDTRVYGR-UHFFFAOYSA-N/SDF?record_type=3d > NC(N)=NC1=CC=C(CC(NC(=O)CSC2=CC=C(Cl)C=C2)C(N)=O)C=C1 > InChI=1S/C18H20ClN5O2S/c19-12-3-7-14(8-4-12)27-10-16(25)24-15(17(20)26)9-11-1-5-13(6-2-11)23-18(21)22/h1-8,15H,9-10H2,(H2,20,26)(H,24,25)(H4,21,22,23) > IEEYGOJDTRVYGR-UHFFFAOYSA-N > C18H20ClN5O2S > 405.9 > 405.1026238 > 5 > 47 > 42.03878835182719 > 1 > 4 > 0 > 1 > 2-{2-[(4-chlorophenyl)sulfanyl]acetamido}-3-{4-[(diaminomethylidene)amino]phenyl}propanamide > 1.52 > 1.1476205851454941 > -4.78 > 0 > 2 > 1 > 15.549595863726356 > 12.069258309981098 > 10.795476486832143 > 136.59 > 109.66690000000001 > 8 > 1 > 6.72e-03 g/l > ronopterin > 0 $$$$