4369524 -OEChem-10051720423D 36 38 0 0 0 0 0 0 0999 V2000 -6.0164 -0.6365 0.6011 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0424 0.9437 0.1115 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4424 -1.3221 0.3197 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9106 -0.0619 0.4154 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2953 0.6844 1.2398 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6706 1.3727 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6621 0.2424 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0880 -1.0656 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 0.4664 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3545 2.3973 0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7137 2.0597 -1.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6160 -0.5926 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0175 -0.3409 -0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1814 -2.1306 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1720 -1.8910 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4007 -0.3444 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7121 -0.3282 -1.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1595 0.1270 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0651 -0.0323 -1.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5861 0.0195 1.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3319 0.4329 0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0624 1.4782 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3542 1.9203 1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3821 2.8795 0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1209 3.1805 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7584 2.5240 -1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9729 1.3408 -2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4876 2.8361 -1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5194 -3.1474 0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8672 -2.7270 -0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7269 -2.2832 0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2936 -0.5118 -2.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8773 0.0533 -2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2156 -0.9565 2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4660 0.2848 2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8205 0.7882 1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 6 1 0 0 0 0 2 16 1 0 0 0 0 3 8 1 0 0 0 0 3 16 1 0 0 0 0 3 31 1 0 0 0 0 4 13 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 21 3 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 17 2 0 0 0 0 14 15 2 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > DB04787 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PYVFWTPEBMRKSR-UHFFFAOYSA-N/SDF?record_type=3d > CN1C(=CC=C1C1=CC=C2NC(=S)OC(C)(C)C2=C1)C#N > InChI=1S/C16H15N3OS/c1-16(2)12-8-10(4-6-13(12)18-15(21)20-16)14-7-5-11(9-17)19(14)3/h4-8H,1-3H3,(H,18,21) > PYVFWTPEBMRKSR-UHFFFAOYSA-N > C16H15N3OS > 297.375 > 297.093582807 > 2 > 36 > -0.9996775763513892 > 32.32711254663854 > 1 > 1 > 0 > 1 > 5-(4,4-dimethyl-2-sulfanylidene-2,4-dihydro-1H-3,1-benzoxazin-6-yl)-1-methyl-1H-pyrrole-2-carbonitrile > 3.72 > 3.8153798739999996 > -3.98 > 0 > -1 > 3 > -1 > 3.5085657929989864 > -2.0708347060722474 > 49.98 > 88.4154 > 1 > 1 > 3.11e-02 g/l > tetrahydrofolic acid > 0 $$$$