3382784 -OEChem-10051720093D 40 41 0 0 0 0 0 0 0999 V2000 2.8634 2.4378 -0.4719 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5909 -2.3431 -0.3835 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -0.0343 -1.0950 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7042 1.4318 -0.7633 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.1322 -0.8461 -0.1391 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8770 0.4546 -1.0517 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2931 -2.1012 0.3634 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 0.2971 1.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3204 0.2088 0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1591 0.3457 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6396 1.4866 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8519 -1.0373 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9891 1.3744 0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2104 1.2924 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0731 -1.1192 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8270 -0.9283 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7523 0.0457 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5907 0.2676 -0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7837 2.9687 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8330 -3.4831 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 -0.7186 -0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1004 -0.5409 2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9961 1.1870 2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2093 2.4506 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2933 -1.9088 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5708 2.3484 0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 2.2758 -0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3401 1.4307 -1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1946 1.3386 -1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5575 -0.2957 -1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9787 -2.7990 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5839 2.2512 0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2662 3.2313 1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2272 3.8749 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8608 -3.5197 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7424 -3.5452 1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3901 -4.3689 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0514 -1.7573 -0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9026 -0.6769 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9449 -0.2308 -0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 15 1 0 0 0 0 2 20 1 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 4 11 1 0 0 0 0 4 18 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 16 1 0 0 0 0 5 18 2 0 0 0 0 6 18 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 16 2 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 24 1 0 0 0 0 12 15 1 0 0 0 0 12 25 1 0 0 0 0 13 14 2 0 0 0 0 13 26 1 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 M CHG 1 4 1 M END > DB03125 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IEDVJHCEMCRBQM-UHFFFAOYSA-O/SDF?record_type=3d > COC1=CC(CC2=C[NH+]=C(N)N=C2N)=CC(OC)=C1OC > InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)/p+1 > IEDVJHCEMCRBQM-UHFFFAOYSA-O > C14H19N4O3 > 291.3257 > 291.145715494 > 6 > 40 > 0.9345394439839797 > 30.106684974619235 > 1 > 3 > 1 > 1 > 2,4-diamino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium > 0.03 > 1.2839073299999995 > -3.06 > 0 > 1 > 2 > 1 > 17.33440529178666 > 7.156319189418075 > 106.76 > 81.6702 > 5 > 1 > 2.83e-01 g/l > biotin > 0 $$$$