68205 -OEChem-02092011563D 39 42 0 0 0 0 0 0 0999 V2000 2.1457 1.6090 -0.2426 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 -2.0471 0.2513 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5530 5.4687 0.2827 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1510 -0.8077 -2.1295 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8047 -2.6279 -2.3312 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1821 -0.1469 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2281 -0.6538 -0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2821 1.3470 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1540 -0.8850 0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2969 0.2441 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8749 2.1281 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4864 -2.0298 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5340 1.9720 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1729 -1.6533 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0183 -0.7887 1.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6032 -0.2234 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7840 3.5116 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7899 -2.4952 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6235 3.3521 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8480 -1.5924 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4650 4.1218 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0633 -2.3310 0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9085 -1.4664 2.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9310 -2.2374 2.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3336 -1.7687 -1.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3828 -0.2940 -1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6878 -2.7619 -0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4575 1.4055 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2300 -0.1945 2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4252 0.4855 0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6914 4.1075 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9741 -3.5639 0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6005 3.8219 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8641 -2.9352 0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8057 -1.3936 3.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6242 -2.7651 2.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7251 -1.2864 0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3446 5.8420 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2523 -0.8920 -3.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 20 1 0 0 0 0 2 37 1 0 0 0 0 3 21 1 0 0 0 0 3 38 1 0 0 0 0 4 25 1 0 0 0 0 4 39 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 12 27 1 0 0 0 0 13 19 2 0 0 0 0 13 28 1 0 0 0 0 14 22 2 0 0 0 0 14 25 1 0 0 0 0 15 23 1 0 0 0 0 15 29 1 0 0 0 0 16 20 2 0 0 0 0 16 30 1 0 0 0 0 17 21 2 0 0 0 0 17 31 1 0 0 0 0 18 20 1 0 0 0 0 18 32 1 0 0 0 0 19 21 1 0 0 0 0 19 33 1 0 0 0 0 22 24 1 0 0 0 0 22 34 1 0 0 0 0 23 24 2 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 M END > DB07764 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MURGITYSBWUQTI-UHFFFAOYSA-N/SDF?record_type=3d > OC(=O)C1=C(C=CC=C1)C1C2=CC=C(O)C=C2OC2=CC(O)=CC=C12 > InChI=1S/C20H14O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,19,21-22H,(H,23,24) > MURGITYSBWUQTI-UHFFFAOYSA-N > C20H14O5 > 334.3222 > 334.084123558 > 4 > 39 > -1.0202774885804413 > 33.88347222724684 > 1 > 3 > 0 > 1 > 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid > 3.99 > 4.063356543666667 > -4.32 > 0 > -1 > 4 > -1 > 8.8454424753994 > 3.887326236771908 > -3.716809487441772 > 86.99 > 91.83959999999999 > 2 > 1 > 1.59e-02 g/l > 6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one > 0 $$$$