667484 -OEChem-10051719113D 34 35 0 1 0 0 0 0 0999 V2000 -3.1649 0.5864 0.2701 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9981 0.4831 -1.7115 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 -1.1531 -0.0773 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6403 -2.5448 1.4997 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8134 -0.4693 -1.0659 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9284 0.2633 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1958 -1.4411 -2.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3567 -0.8841 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3514 -2.1385 0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 1.5302 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1933 -0.3186 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7081 -1.7672 1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1581 0.0919 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7485 2.2154 0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2358 0.3666 0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0134 1.6336 0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0398 1.5741 -0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0608 1.9720 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2163 0.3017 -1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7357 -2.3216 -1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8226 -0.9397 -2.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2941 -1.8051 -2.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.5394 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7253 1.9954 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3986 -1.3068 -0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6740 -1.8888 1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5753 3.2016 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2203 -0.0871 0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8249 2.1667 1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4535 2.4492 -0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5465 1.1571 -1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7474 2.7274 0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6403 1.1011 1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5650 2.3725 1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 13 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 9 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 23 1 0 0 0 0 10 14 1 0 0 0 0 10 24 1 0 0 0 0 11 15 2 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 14 16 2 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > DB00292 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NPUKDXXFDDZOKR-LLVKDONJSA-N/SDF?record_type=3d > CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1 > InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1 > NPUKDXXFDDZOKR-LLVKDONJSA-N > C14H16N2O2 > 244.289 > 244.121177766 > 2 > 34 > 0.0017782663632494049 > 26.42905693593039 > 1 > 0 > 0 > 1 > ethyl 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylate > 2.66 > 2.499786043 > -2.71 > 0 > 0 > 2 > 0 > 4.250769792434163 > 44.120000000000005 > 69.59230000000002 > 5 > 1 > 4.77e-01 g/l > tetrahydrofolic acid > 0 $$$$