45381907 -OEChem-10051722453D 45 47 0 0 0 0 0 0 0999 V2000 -4.7529 -1.1499 -0.5220 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8911 -1.7337 0.9212 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7823 2.4541 0.1698 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1534 -2.4686 -0.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7247 -0.3647 -1.7401 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5095 2.2141 0.0366 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8488 0.3569 0.5469 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6604 -1.6544 -0.7089 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1889 -0.1983 0.7757 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7589 -2.3649 -0.4011 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0443 1.2123 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3669 1.8649 -0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9478 -0.1467 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3578 1.4166 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4543 0.0568 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8927 1.9962 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6998 -0.7284 0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1290 -0.9756 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 2.9637 0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4802 2.4333 -1.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7855 -0.5408 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7910 1.7250 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9358 -1.2622 1.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9223 -2.1213 0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1708 -1.6755 -2.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4478 -1.3090 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1883 1.1476 -0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9549 3.0560 -0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6298 -1.7884 0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7847 3.2624 -1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9822 3.8057 0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6897 3.3579 0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6259 2.5665 1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 1.6624 -2.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4926 2.8101 -1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3966 3.1992 -0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8299 -0.9038 2.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2891 -0.5992 1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7533 -2.5798 1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5326 -0.7779 -2.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5523 -2.5677 -2.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -1.7070 -2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8968 -0.3157 0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4869 -1.8161 0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9688 -1.9059 -0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 1 26 1 0 0 0 0 2 21 2 0 0 0 0 3 22 2 0 0 0 0 6 14 1 0 0 0 0 6 22 1 0 0 0 0 6 36 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 25 1 0 0 0 0 9 38 1 0 0 0 0 10 24 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 27 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 23 2 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 30 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > DB12367 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MCECSFFXUPEPDB-UHFFFAOYSA-N/SDF?record_type=3d > CC(C)C1=C(C=C2C(NC(=O)N(NS(C)(=O)=O)C2=O)=C1)C1=CC=NN1C > InChI=1S/C16H19N5O4S/c1-9(2)10-8-13-12(7-11(10)14-5-6-17-20(14)3)15(22)21(16(23)18-13)19-26(4,24)25/h5-9,19H,1-4H3,(H,18,23) > MCECSFFXUPEPDB-UHFFFAOYSA-N > C16H19N5O4S > 377.42 > 377.115775286 > 5 > 45 > 37.820916222204545 > 1 > 2 > 0 > 1 > N-[6-(1-methyl-1H-pyrazol-5-yl)-2,4-dioxo-7-(propan-2-yl)-1,2,3,4-tetrahydroquinazolin-3-yl]methanesulfonamide > 1.69 > 1.5426327149999994 > -3.26 > 0 > 3 > 0 > 15.044388124479891 > 8.296491069341167 > 2.434730342629028 > 113.4 > 108.35089999999995 > 3 > 1 > 2.07e-01 g/l > N-[7-isopropyl-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide > 0 $$$$