54681623 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 7 7 8 9 9 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 21 21 22 22 23 8 20 10 14 34 20 6 10 11 7 12 8 13 9 10 14 17 18 15 24 16 25 19 16 26 27 21 28 22 29 20 30 23 31 23 32 33 1 1 2 1 1 2 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 3.7702 5.5301 3.7817 2 6.3961 6.3961 5.5301 4.6641 4.6641 5.5301 7.2622 7.3062 5.5141 3.7702 7.3142 6.4121 8.1282 7.2622 2.8641 2.8641 8.9942 8.1282 8.9942 7.8395 4.9736 7.8523 6.4097 8.1282 6.7252 2.3284 9.5312 8.1282 9.5312 3.2484 1 -2.0346 -2.0692 0.9895 -0.5346 0.4654 0.9654 0.4654 -0.5346 -1.0346 -1.0346 0.9722 2.0069 -1.0693 2.0138 2.5346 -0.5346 -2.0346 -0.5554 0.4862 -1.0346 -2.5346 -2.0346 0.656 2.3106 2.3217 3.1546 0.0854 -2.3446 -0.8675 -0.7246 -3.1546 -2.3446 -2.3854 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 6 7 7 8 9 9 11 11 12 13 14 15 17 18 19 21 22 8 20 6 10 7 12 8 13 9 10 14 17 18 15 16 19 16 21 22 20 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 600 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A3800000000000000000000000000000000000000306081000000000000814000001E00000800000C0C81980030C883000600880225D25800820800212200088801006CC8082666C0B19986700866E401C8F90790C0200E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-6-phenyl-pyrano[3,2-c]quinoline-2,5-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-6-phenylpyrano[3,2-c]quinoline-2,5-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-6-phenylpyrano[3,2-c]quinoline-2,5-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-6-phenylpyrano[3,2-c]quinoline-2,5-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-oxidanyl-6-phenyl-pyrano[3,2-c]quinoline-2,5-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-6-phenyl-pyrano[3,2-c]quinoline-2,5-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H11NO4/c20-14-10-15(21)23-17-12-8-4-5-9-13(12)19(18(22)16(14)17)11-6-2-1-3-7-11/h1-10,20H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JULHLMULLDMMOV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 305.06880783 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H11NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 305.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)N2C3=CC=CC=C3C4=C(C2=O)C(=CC(=O)O4)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)N2C3=CC=CC=C3C4=C(C2=O)C(=CC(=O)O4)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 305.06880783 23 0 0 0 0 0 0 0 1 3