1130 -OEChem-10051719083D 35 36 0 0 0 0 0 0 0999 V2000 1.9482 -1.4031 1.1960 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 0.0914 0.4466 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6647 -0.1068 -0.4941 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.7201 -0.8639 0.0404 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3468 1.4253 0.6944 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1229 -2.0011 -1.2937 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8552 0.5579 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4220 0.3112 -1.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7054 -0.0313 0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0761 0.3463 0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7205 0.2785 -0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5294 -1.1531 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0649 1.7455 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1629 -0.3197 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5409 -0.8301 -0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1791 1.3888 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0566 0.2813 0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3540 0.2828 1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4020 -0.3228 -2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2781 1.3283 -1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2626 0.1017 1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1989 1.4358 0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3095 -1.8183 0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9023 1.5202 -2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4056 2.5652 -0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0918 2.1165 -1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0461 -0.0562 -1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1119 -1.4104 0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6093 2.3123 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6183 -1.9106 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7405 -2.8004 -1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4969 1.0593 0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6162 -0.7269 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2975 0.9253 2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1484 0.6543 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 14 1 0 0 0 0 2 32 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 12 2 0 0 0 0 4 15 2 0 0 0 0 4 17 1 0 0 0 0 5 16 1 0 0 0 0 5 17 2 0 0 0 0 6 15 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 M CHG 1 3 1 M END > DB00152 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JZRWCGZRTZMZEH-UHFFFAOYSA-N/SDF?record_type=3d > CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N > InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 > JZRWCGZRTZMZEH-UHFFFAOYSA-N > C12H17N4OS > 265.355 > 265.112306876 > 4 > 35 > 1.2557868543858735 > 28.144123736165753 > 1 > 2 > 1 > 0 > 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium > -2.11 > -3.0974126491384126 > -4.29 > 0 > 1 > 2 > 1 > 19.80502643991047 > 15.504706370235992 > 5.537548442171314 > 75.91 > 73.39970000000001 > 4 > 1 > 1.53e-02 g/l > tetrahydrofolic acid > 0 $$$$