1540 -OEChem-10051720533D 45 48 0 0 0 0 0 0 0999 V2000 -1.3937 -1.0547 -0.2851 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8589 -0.4396 -0.0653 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2749 -3.9373 -0.1461 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 -2.0760 0.1310 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8974 -4.3845 0.0764 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0948 0.2224 0.1532 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1940 0.5040 -0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9325 -0.1449 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5588 1.9896 -0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4422 0.0622 0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0691 2.1932 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8004 1.5393 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6837 0.3299 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0746 -1.4123 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -2.7239 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6977 -3.0280 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1501 -0.8262 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6927 -4.9012 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 1.6223 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9982 2.4133 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8043 2.2287 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8703 3.8021 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6765 3.6175 0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7095 4.4042 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5117 -0.0144 -1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5716 0.2789 1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7288 -1.2214 0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0798 2.4205 -1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1749 2.5412 0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9299 -0.3582 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8301 -0.4855 -0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4351 1.7692 -1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2955 3.2652 -0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8825 1.6460 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5417 2.0606 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3415 0.8155 0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1762 0.7912 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2686 -4.0978 -0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4523 -5.9547 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0522 -0.1141 0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.9570 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9977 1.6626 1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6747 4.4148 -0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7776 4.0874 0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6110 5.4856 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 2 0 0 0 0 2 17 1 0 0 0 0 3 15 1 0 0 0 0 3 18 1 0 0 0 0 3 38 1 0 0 0 0 4 16 1 0 0 0 0 4 17 2 0 0 0 0 5 16 1 0 0 0 0 5 18 2 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > DB06948 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XWWRLKIBRPJQJX-UHFFFAOYSA-N/SDF?record_type=3d > C(OC1=C2NC=NC2=NC(NC2=CC=CC=C2)=N1)C1CCCCC1 > InChI=1S/C18H21N5O/c1-3-7-13(8-4-1)11-24-17-15-16(20-12-19-15)22-18(23-17)21-14-9-5-2-6-10-14/h2,5-6,9-10,12-13H,1,3-4,7-8,11H2,(H2,19,20,21,22,23) > XWWRLKIBRPJQJX-UHFFFAOYSA-N > C18H21N5O > 323.3922 > 323.174610319 > 5 > 45 > -0.0012971981629303776 > 35.964478919101225 > 1 > 2 > 0 > 1 > 6-(cyclohexylmethoxy)-N-phenyl-7H-purin-2-amine > 4.54 > 4.330779523333334 > -4.20 > 0 > 0 > 4 > 0 > 15.562063663176389 > 9.879105513760747 > 2.4270127641164594 > 75.72 > 94.15950000000002 > 5 > 1 > 2.05e-02 g/l > tetrahydrofolic acid > 0 $$$$