23644582 -OEChem-10051721093D 41 44 0 0 0 0 0 0 0999 V2000 -6.2180 1.9092 0.2577 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8645 -1.8702 1.9972 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2585 -1.8011 0.9885 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4999 0.6067 -0.3705 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4356 -2.2503 -1.2851 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8715 -0.2943 0.3747 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1315 -0.0521 -0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4897 -0.3378 -0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8101 -1.0509 -0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8333 0.4687 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5836 0.4671 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2949 1.1887 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1592 -0.7665 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6504 1.4462 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7924 1.4216 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8788 -1.5728 -1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9844 0.7222 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1933 -0.6371 0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8852 -2.4862 -1.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1115 1.2687 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5124 -0.7901 1.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4342 2.6170 -1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4715 0.1629 0.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5281 1.9854 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0777 0.2149 0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2262 -0.5699 0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2242 1.5647 -0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4034 1.9747 0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8917 -1.5325 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9362 2.4112 0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -1.8332 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4544 -1.3758 1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1287 -3.4656 -1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8710 2.0022 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9545 2.3142 -2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7615 3.2768 -0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3192 3.2036 -1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5006 0.0490 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0564 2.9304 -0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0798 -2.4273 2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1814 -0.0200 0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 21 1 0 0 0 0 2 40 1 0 0 0 0 3 26 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 27 1 0 0 0 0 5 9 2 0 0 0 0 5 19 1 0 0 0 0 6 17 1 0 0 0 0 6 25 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 16 1 0 0 0 0 9 13 1 0 0 0 0 10 15 2 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 20 1 0 0 0 0 15 22 1 0 0 0 0 16 19 2 0 0 0 0 16 31 1 0 0 0 0 17 24 2 0 0 0 0 18 21 2 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 23 2 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 26 41 1 0 0 0 0 M END > DB07832 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VKQPTVJDZIILPG-UHFFFAOYSA-N/SDF?record_type=3d > CC1=C(NC2=CC=NC3=CC(=CC=C23)C2=CSC(C=O)=N2)C=C(O)C=C1 > InChI=1S/C20H15N3O2S/c1-12-2-4-14(25)9-17(12)22-16-6-7-21-18-8-13(3-5-15(16)18)19-11-26-20(10-24)23-19/h2-11,25H,1H3,(H,21,22) > VKQPTVJDZIILPG-UHFFFAOYSA-N > C20H15N3O2S > 361.417 > 361.088497429 > 5 > 41 > 0.4961691700839012 > 38.6713564707092 > 1 > 2 > 0 > 1 > 4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-yl}-1,3-thiazole-2-carbaldehyde > 4.84 > 4.851290797666667 > -5.32 > 0 > 1 > 4 > 0 > 18.40276918242508 > 10.041622566130087 > 6.9949234532979725 > 75.11 > 101.5082 > 4 > 1 > 1.73e-03 g/l > tetrahydrofolic acid > 0 $$$$