984170 -OEChem-02092014523D 46 49 0 0 0 0 0 0 0999 V2000 3.3260 1.5187 -1.4152 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2558 1.5203 1.3135 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1963 -1.3516 2.2898 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1731 2.7816 1.0253 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8537 -3.7222 -1.0240 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8628 -2.8661 -0.7898 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1604 -1.9293 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2359 -1.7714 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2057 -1.0294 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9952 -0.6020 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3797 -3.2088 -0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7926 -0.1817 -0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8029 0.6965 -0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9990 1.4977 -0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2678 0.3578 -0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 0.7051 0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6295 -1.0013 1.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4505 -0.4272 1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6492 -0.1334 1.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2828 2.5183 -1.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4561 1.6751 0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6072 -4.0017 -0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0830 2.5912 -0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0123 2.0657 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1817 0.7126 1.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1953 3.5857 -1.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4613 -0.1911 -1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9097 0.2237 -1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1774 -1.6534 2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0818 -4.6452 -1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9790 -0.1240 2.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3761 2.0275 -2.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2548 2.9950 -1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3889 -5.0043 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2730 -3.5093 -1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1459 -4.1152 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3863 3.3397 -0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6594 3.0550 -1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6805 1.2868 -0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6287 2.8772 0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5349 0.8442 2.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2206 3.1422 -1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1027 4.1288 -0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4335 4.3098 -2.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7040 -2.1059 1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4027 2.7317 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 23 1 0 0 0 0 2 16 1 0 0 0 0 2 24 1 0 0 0 0 3 18 1 0 0 0 0 3 45 1 0 0 0 0 4 21 1 0 0 0 0 4 46 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 30 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 10 1 0 0 0 0 9 12 2 0 0 0 0 9 17 1 0 0 0 0 10 15 1 0 0 0 0 10 18 2 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 13 16 2 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 28 1 0 0 0 0 16 19 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 25 1 0 0 0 0 19 31 1 0 0 0 0 20 26 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 25 2 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > DB07594 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OWPMENVYXDJDOW-UHFFFAOYSA-N/SDF?record_type=3d > CCC1=C(O)C=C(O)C(=C1)C1=C(C(C)=NN1)C1=CC2=C(OCCO2)C=C1 > InChI=1S/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,23-24H,3,6-7H2,1-2H3,(H,21,22) > OWPMENVYXDJDOW-UHFFFAOYSA-N > C20H20N2O4 > 352.3838 > 352.142307138 > 5 > 46 > -0.006365955514255469 > 37.26390396490488 > 1 > 3 > 0 > 1 > 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-pyrazol-5-yl]-6-ethylbenzene-1,3-diol > 3.61 > 3.4872437609999998 > -3.53 > 0 > 0 > 4 > 0 > 10.517981915066539 > 9.214943799821523 > 3.0696375036404886 > 87.60000000000001 > 99.04820000000001 > 3 > 1 > 1.04e-01 g/l > N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}prop-2-enamide > 0 $$$$