447022 -OEChem-10051720263D 45 47 0 1 0 0 0 0 0999 V2000 5.6773 -0.0537 -0.7349 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 3.1664 -0.6632 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 -1.9839 0.6484 N 0 0 3 0 0 0 0 0 0 0 0 0 -2.3491 -1.7502 -1.4056 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2601 -0.4566 -1.2157 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5404 1.1175 0.5851 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 1.3734 2.2046 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2056 0.8448 -1.0382 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4919 -1.1454 1.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3465 -0.1927 0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5563 -1.5693 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2807 -0.6051 0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2653 -3.2550 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5423 -0.2221 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8444 1.0562 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6275 -0.5735 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1323 -2.1070 -0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4204 0.3102 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6374 1.9400 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0573 -0.8173 -0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9253 1.5669 -0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3304 0.7398 1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9383 0.4865 -0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1204 -1.3529 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8295 3.4828 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1512 -1.7795 2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 -0.6139 2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9014 -0.1513 1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5837 -3.2042 -0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5380 -4.0663 0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1443 -3.5337 0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8445 1.3043 0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9618 -1.5617 0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6412 -2.8615 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5431 2.2556 -1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3296 0.8220 2.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4606 2.0867 2.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5121 -2.1399 -0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1741 -1.4504 0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1394 -1.4742 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7525 3.5095 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0900 2.8130 -0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6074 4.4926 -0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5491 0.3964 -1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7533 1.5466 -0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 24 1 0 0 0 0 2 19 1 0 0 0 0 2 25 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 17 2 0 0 0 0 4 20 1 0 0 0 0 5 20 2 0 0 0 0 5 23 1 0 0 0 0 6 22 1 0 0 0 0 6 23 2 0 0 0 0 7 22 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 23 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 20 1 0 0 0 0 14 22 2 0 0 0 0 15 19 1 0 0 0 0 15 32 1 0 0 0 0 16 18 2 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 21 35 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > DB03987 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XWCCXDBXMCTZPW-UHFFFAOYSA-N/SDF?record_type=3d > COC1=CC(OC)=CC(CN(C)C2=CN=C3N=C(N)N=C(N)C3=C2)=C1 > InChI=1S/C17H20N6O2/c1-23(9-10-4-12(24-2)7-13(5-10)25-3)11-6-14-15(18)21-17(19)22-16(14)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22) > XWCCXDBXMCTZPW-UHFFFAOYSA-N > C17H20N6O2 > 340.3797 > 340.164773914 > 8 > 45 > 0.0011491772198921346 > 35.156729867804444 > 1 > 2 > 0 > 1 > N6-[(3,5-dimethoxyphenyl)methyl]-N6-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine > 2.16 > 1.6649607543333327 > -3.00 > 0 > 0 > 3 > 0 > 16.083320466296968 > 3.047277640166503 > 112.41 > 99.84429999999998 > 5 > 1 > 3.38e-01 g/l > biotin > 0 $$$$