9994897 -OEChem-02092012023D 39 40 0 0 0 0 0 0 0999 V2000 -8.5433 0.3606 -0.0443 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 1.3151 -0.8708 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0105 1.7712 0.6960 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8199 -0.8759 0.4455 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8803 -0.8825 -0.5167 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9847 -0.3402 0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3003 -0.6845 -0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4704 -0.1531 0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9669 1.1071 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3148 -1.2445 0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3413 1.2802 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6892 -1.0714 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0452 0.1424 -0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2025 0.1910 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8700 0.1580 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4348 -0.3411 -0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4606 0.5217 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7794 1.1465 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2582 -1.1657 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1137 0.8019 0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5201 -0.5266 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5923 -1.5103 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5454 0.5696 1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7954 -1.1297 1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4561 0.1116 -1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7036 -1.6134 -1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5699 -1.8238 -0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3041 1.9608 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9242 -2.2316 0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7351 2.2659 -0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3493 -1.9280 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5582 -1.3928 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2814 1.5739 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4712 2.1843 0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5768 -1.9604 -0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8969 -2.5482 -0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9865 -0.4959 0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8830 1.3553 0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9153 -1.8349 0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 37 1 0 0 0 0 2 13 2 0 0 0 0 3 20 1 0 0 0 0 3 38 1 0 0 0 0 4 21 1 0 0 0 0 4 39 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 10 12 2 0 0 0 0 10 29 1 0 0 0 0 11 14 2 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 19 22 2 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 36 1 0 0 0 0 M END > DB08754 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VSHUQLRHTJOKTA-XBXARRHUSA-N/SDF?record_type=3d > OC1=CC=C(CCNC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1 > InChI=1S/C17H17NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-8,11,19-21H,9-10H2,(H,18,22)/b8-4+ > VSHUQLRHTJOKTA-XBXARRHUSA-N > C17H17NO4 > 299.3212 > 299.115758037 > 4 > 39 > -0.01112253283687455 > 32.095484119698064 > 1 > 4 > 0 > 1 > (2E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide > 2.26 > 2.6552580693333336 > -3.90 > 0 > 0 > 2 > 0 > 9.686132153462676 > 9.038803890108767 > -0.3880271063822997 > 89.79 > 85.0891 > 5 > 1 > 3.80e-02 g/l > 6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one > 0 $$$$