108189 -OEChem-10051722553D 32 34 0 0 0 0 0 0 0999 V2000 -1.2964 -0.4924 -1.7280 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5499 1.6051 -1.6413 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2870 0.0008 0.7994 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5108 1.8022 -0.5507 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5384 1.9147 0.6194 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0645 1.4927 1.3287 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 -0.2746 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1714 -0.7870 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0498 -1.0309 -0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0930 -2.3094 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0177 -2.0691 1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8879 -2.8274 0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3723 1.0942 -0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2711 -3.1924 -0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3919 1.2580 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3748 0.2812 -0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9231 1.3589 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6694 -0.1922 -0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7994 1.9245 1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4675 0.4429 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7736 -2.4856 1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7926 -3.8211 1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0012 -0.3709 1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4084 -3.3480 -1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1390 -4.1907 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1828 -2.7801 0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9362 1.7857 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0597 -1.0304 -0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2170 1.4859 1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7393 2.8502 0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4964 2.7670 1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4856 0.1124 0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 13 2 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 3 23 1 0 0 0 0 4 13 1 0 0 0 0 4 15 2 0 0 0 0 5 15 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 19 2 0 0 0 0 6 20 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 18 20 2 0 0 0 0 18 28 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > DB12912 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XHWRWCSCBDLOLM-UHFFFAOYSA-N/SDF?record_type=3d > CC1=CC=C2N=C(N)NC(=O)C2=C1SC1=CC=NC=C1 > InChI=1S/C14H12N4OS/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9/h2-7H,1H3,(H3,15,17,18,19) > XHWRWCSCBDLOLM-UHFFFAOYSA-N > C14H12N4OS > 284.34 > 284.073182196 > 4 > 32 > 28.753790404406505 > 1 > 2 > 0 > 1 > 2-amino-6-methyl-5-(pyridin-4-ylsulfanyl)-3,4-dihydroquinazolin-4-one > 1.90 > 1.981560060333333 > -3.77 > 0 > 3 > 0 > 11.233814050857148 > 4.656540616498878 > 80.37 > 81.75710000000001 > 2 > 1 > 4.86e-02 g/l > 2-amino-6-methyl-5-(pyridin-4-ylsulfanyl)-3H-quinazolin-4-one > 0 $$$$