446753 -OEChem-10051720083D 44 46 0 0 0 0 0 0 0999 V2000 -3.1277 -2.2463 -0.6180 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5967 3.2379 -0.8499 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5896 -2.1400 -0.5210 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5197 -1.0802 -1.2375 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2346 1.0121 -0.2833 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0106 2.0475 1.3963 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4792 -0.0201 -1.9765 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0935 -0.1183 1.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2208 -0.0779 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2141 -1.1827 1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4463 -1.1127 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9787 -1.3090 2.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7708 0.9431 2.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1503 0.9586 0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5065 -2.1614 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5482 -0.1706 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2109 -0.8608 1.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9890 -0.8901 -0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4124 1.2087 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7252 1.8842 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3555 -0.0269 -1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3019 -0.2144 -1.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1699 1.1727 -1.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3939 -2.7560 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1371 3.9028 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8441 -1.8082 2.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4227 1.8580 1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0353 0.6695 3.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6071 1.1206 3.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1315 -3.0308 0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0375 -1.0075 2.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0716 1.7146 1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6481 -0.7618 -2.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4149 1.6934 -2.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 2.5597 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8201 2.6600 1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6142 -0.7826 -2.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1360 0.7465 -1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1722 -2.4624 -0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6522 -2.4034 0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3331 -3.8476 -0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0950 4.9724 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1205 3.5937 0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8394 3.7828 1.1575 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 20 1 0 0 0 0 2 25 1 0 0 0 0 3 11 2 0 0 0 0 3 15 1 0 0 0 0 4 11 1 0 0 0 0 4 21 2 0 0 0 0 5 14 2 0 0 0 0 5 21 1 0 0 0 0 6 14 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 21 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 12 17 2 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 31 1 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 32 1 0 0 0 0 20 23 1 0 0 0 0 22 23 2 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > DB03060 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WNDJHUNKXPAREB-PLNGDYQASA-N/SDF?record_type=3d > COC1=CC(\C=C/C2=C(C)C3=C(N)N=C(N)N=C3N=C2)=C(OC)C=C1 > InChI=1S/C18H19N5O2/c1-10-12(9-21-17-15(10)16(19)22-18(20)23-17)5-4-11-8-13(24-2)6-7-14(11)25-3/h4-9H,1-3H3,(H4,19,20,21,22,23)/b5-4- > WNDJHUNKXPAREB-PLNGDYQASA-N > C18H19N5O2 > 337.3758 > 337.153874877 > 7 > 44 > 0.0007785546217774169 > 35.54103238851479 > 1 > 2 > 0 > 1 > 6-[(1Z)-2-(2,5-dimethoxyphenyl)ethenyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine > 2.65 > 2.685706203 > -4.09 > 0 > 0 > 3 > 0 > 16.06282239872622 > 2.6417905203097694 > 109.17 > 101.29909999999998 > 4 > 1 > 2.73e-02 g/l > biotin > 0 $$$$