656966 -OEChem-10051720103D 36 37 0 0 0 0 0 0 0999 V2000 -3.8987 -0.0644 0.2802 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0516 1.9192 -0.4966 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5717 -0.3120 -0.1365 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0271 -1.5244 -0.3746 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1105 0.2446 0.2927 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3656 0.6827 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5881 0.0811 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2849 -1.2771 -0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9436 -0.1746 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0088 2.0928 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2237 -2.3865 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8622 0.7348 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5552 1.0220 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7156 -1.2323 0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9390 1.1610 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0995 -1.0933 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7112 0.1035 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2017 0.5268 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1880 -0.5040 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8036 2.2177 0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1839 2.6424 -0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8578 2.6033 0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9556 -2.1180 -1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7045 -3.2880 -0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7630 -2.6416 0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0471 1.8362 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2683 -2.1738 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4080 2.0885 -0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6902 -1.9238 0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1796 1.3855 1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4952 0.8617 -0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1964 -0.0853 0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2046 -1.3776 0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8956 -0.8617 1.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6709 -0.5214 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5540 1.1125 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 8 2 0 0 0 0 5 17 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 14 16 2 0 0 0 0 14 27 1 0 0 0 0 15 17 2 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > DB03183 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FIEYZIRYXYDMSK-UHFFFAOYSA-N/SDF?record_type=3d > CCOC(=O)C1=C(C)N(N=C1C)C1=CC=C(N)C=C1 > InChI=1S/C14H17N3O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-7-5-11(15)6-8-12/h5-8H,4,15H2,1-3H3 > FIEYZIRYXYDMSK-UHFFFAOYSA-N > C14H17N3O2 > 259.3037 > 259.132076803 > 3 > 36 > 0.001958819526982167 > 28.711834065808887 > 1 > 1 > 0 > 1 > ethyl 1-(4-aminophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate > 2.47 > 1.9213547790000005 > -2.76 > 0 > 0 > 2 > 0 > 4.294649118555332 > 70.14 > 75.6352 > 4 > 1 > 4.48e-01 g/l > biotin > 0 $$$$