7X2 Mrv0541 02241213182D 30 33 0 0 0 0 999 V2000 6.8881 -0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1736 0.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1736 0.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4591 1.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4591 2.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7447 2.4915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7447 3.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0302 3.7290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0302 4.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7447 4.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4591 4.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1736 4.9665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1736 5.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4591 6.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 5.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1896 6.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 7.2839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4591 7.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1736 7.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8881 7.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8881 6.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6026 5.7915 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4591 3.7290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1736 2.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8881 2.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6026 2.4915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3170 2.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8881 1.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6026 0.8415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3170 1.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 28 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 23 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 21 2 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > DB07250 > drugbank > COC1=CC(NC2=NC(NC3=C(Cl)C=CC4=C3OCO4)=CC=N2)=CC(OC)=C1OC > InChI=1S/C20H19ClN4O5/c1-26-14-8-11(9-15(27-2)18(14)28-3)23-20-22-7-6-16(25-20)24-17-12(21)4-5-13-19(17)30-10-29-13/h4-9H,10H2,1-3H3,(H2,22,23,24,25) > HMKLUOPMOJOUDZ-UHFFFAOYSA-N > C20H19ClN4O5 > 430.842 > 430.104397445 > 9 > 49 > 0.02273283017877547 > 42.33740854729366 > 1 > 2 > 0 > 1 > N4-(5-chloro-2H-1,3-benzodioxol-4-yl)-N2-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine > 4.45 > 3.9570949056666667 > -3.91 > 1 > 0 > 4 > 0 > 14.462595622921333 > 13.294988169433552 > 4.36676059819744 > 95.99000000000001 > 109.91549999999998 > 7 > 1 > 5.29e-02 g/l > tetrahydrofolic acid > 0 > DB07250 > experimental > N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3,4,5- TRIMETHOXYPHENYL)PYRIMIDINE-2,4-DIAMINE $$$$