10397869 -OEChem-10051720593D 28 29 0 0 0 0 0 0 0999 V2000 0.3111 -0.1312 -0.0400 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9361 -0.8835 0.0368 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0587 -2.3302 0.0251 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6379 0.9526 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0492 0.4720 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6866 0.0475 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7276 0.1935 -1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6905 0.3004 1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5908 -1.0162 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2372 1.3354 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0473 -0.2561 -1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0103 -0.1495 1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6887 -0.4277 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6161 1.5125 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4149 0.3808 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4941 1.5551 -0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 1.6290 0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0415 -1.0798 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2385 0.3209 -2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1727 0.5114 2.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6168 2.2267 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5754 -0.4734 -2.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5097 -0.2838 2.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7162 -0.7782 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0525 2.5047 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4965 0.4648 0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7344 -3.0842 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 -2.5042 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 18 1 0 0 0 0 2 9 1 0 0 0 0 2 15 2 0 0 0 0 3 9 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 8 12 2 0 0 0 0 8 20 1 0 0 0 0 10 14 2 0 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 M END > DB07281 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MUKAGFLFIMVSQN-UHFFFAOYSA-N/SDF?record_type=3d > NC1=NC=CC=C1NCC1=CC=CC=C1 > InChI=1S/C12H13N3/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8,15H,9H2,(H2,13,14) > MUKAGFLFIMVSQN-UHFFFAOYSA-N > C12H13N3 > 199.2517 > 199.110947431 > 3 > 28 > 0.9293483046941428 > 22.095514746063788 > 1 > 2 > 0 > 1 > N3-benzylpyridine-2,3-diamine > 1.62 > 1.7183562096666667 > -2.48 > 0 > 1 > 2 > 1 > 7.119055924775714 > 50.94 > 63.72140000000002 > 3 > 1 > 6.56e-01 g/l > tetrahydrofolic acid > 0 $$$$