159326 -OEChem-01102015193D 49 52 0 0 0 0 0 0 0999 V2000 1.9945 2.8363 2.1591 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9791 -0.0178 -0.6844 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9275 -0.6387 0.3403 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -0.5637 -0.8389 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3207 0.8838 0.9325 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1416 1.4087 0.1800 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -2.5600 -0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4880 -1.7310 -0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3505 -1.6490 -1.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6661 -0.1381 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1035 2.3339 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 2.3039 0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6312 1.1765 -0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1694 1.5953 0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6385 -1.0617 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8992 -2.2303 -0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9565 -3.1319 1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5632 -3.2734 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7957 3.5417 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0219 -0.9045 1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4213 3.1581 1.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8448 1.2269 -1.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6859 -1.9476 1.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4869 -2.3978 -2.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0093 3.5920 -0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5337 2.4348 -1.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6662 -4.2465 1.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8272 -3.0786 -0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7226 -3.3251 -1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1313 -2.3447 0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1019 -1.3294 -1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8068 -1.2125 -2.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4935 -2.2454 -2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5087 -0.2163 1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0295 1.1375 1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7791 -4.1971 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4133 4.4703 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8086 0.0065 1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1878 3.9276 2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2667 0.3402 -1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9864 -1.8254 2.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1002 -1.7661 -2.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4329 -2.1300 -2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5983 -3.4342 -2.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5437 4.5332 -1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4769 2.4749 -2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3303 -5.2196 1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4705 -4.2331 2.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7455 -4.1615 1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 21 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 34 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 35 1 0 0 0 0 6 12 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 19 2 0 0 0 0 12 21 2 0 0 0 0 13 22 2 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 17 27 1 0 0 0 0 18 36 1 0 0 0 0 19 25 1 0 0 0 0 19 37 1 0 0 0 0 20 23 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 26 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > DB06395 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/TYBHXIFFPVFXQW-UHFFFAOYSA-N/SDF?record_type=3d > CC1=CC(C)=C(OC2=CC=CC=C2C2=CSC(N=C3NCCCN3)=N2)C=C1 > InChI=1S/C21H22N4OS/c1-14-8-9-18(15(2)12-14)26-19-7-4-3-6-16(19)17-13-27-21(24-17)25-20-22-10-5-11-23-20/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H2,22,23,24,25) > TYBHXIFFPVFXQW-UHFFFAOYSA-N > C21H22N4OS > 378.49 > 378.151432518 > 4 > 49 > 1.0003839030464958 > 41.124793549551676 > 1 > 2 > 0 > 1 > N-{4-[2-(2,4-dimethylphenoxy)phenyl]-1,3-thiazol-2-yl}-1,3-diazinan-2-imine > 4.55 > 4.792493401333333 > -5.03 > 0 > 0 > 4 > 0 > 19.85894829313454 > 19.85894829313453 > 6.543313980558725 > 58.540000000000006 > 110.3471 > 4 > 1 > 3.54e-03 g/l > N-{4-[2-(2,4-dimethylphenoxy)phenyl]-1,3-thiazol-2-yl}-1,3-diazinan-2-imine > 0 $$$$