656965 -OEChem-10051720353D 38 39 0 0 0 0 0 0 0999 V2000 -4.2578 -0.3791 0.2399 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6578 0.6083 0.1402 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5499 1.5858 -0.7057 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2182 -0.3541 -0.1886 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2414 -1.6165 -0.3200 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7850 0.5798 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9633 -0.1167 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5675 -1.4639 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5776 -0.1134 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5260 2.0280 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4292 -2.6508 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2792 0.4491 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1036 1.0868 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4227 -1.0713 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4746 1.3294 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7938 -0.8288 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 0.3716 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5982 0.1248 0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8345 0.8446 1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4639 -0.4135 0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2778 2.2690 0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3749 2.5098 -0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4069 2.5166 0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1784 -2.4979 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8501 -3.5405 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9485 -2.8642 0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 1.8193 -1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0415 -2.0117 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8835 2.2543 -0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3925 -1.6141 0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8027 0.7715 -0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2686 -0.7372 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8682 1.1951 1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6291 0.1820 2.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1662 1.7058 1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4331 -1.3367 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2014 -0.5818 1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4993 -0.0580 0.7073 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 17 1 0 0 0 0 2 20 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 8 2 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 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 16 2 0 0 0 0 14 28 1 0 0 0 0 15 17 2 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 18 19 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > DB04469 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZDSXCFSUGVAQSB-UHFFFAOYSA-N/SDF?record_type=3d > CCOC(=O)C1=C(C)N(N=C1C)C1=CC=C(OC)C=C1 > InChI=1S/C15H18N2O3/c1-5-20-15(18)14-10(2)16-17(11(14)3)12-6-8-13(19-4)9-7-12/h6-9H,5H2,1-4H3 > ZDSXCFSUGVAQSB-UHFFFAOYSA-N > C15H18N2O3 > 274.315 > 274.131742452 > 3 > 38 > 9.398295925792513e-06 > 30.229409049464724 > 1 > 0 > 0 > 1 > ethyl 1-(4-methoxyphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate > 2.88 > 2.5926094673333338 > -3.08 > 0 > 0 > 2 > 0 > 1.9730531995373548 > 53.349999999999994 > 77.398 > 5 > 1 > 2.31e-01 g/l > biotin > 0 $$$$