69844782 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 35 36 37 38 39 40 41 8 8 8 8 8 7 7 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 1 1 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 13 13 13 14 14 17 17 18 18 19 19 20 20 21 21 22 23 23 24 25 12 39 15 16 26 41 26 10 15 29 13 16 30 23 26 40 10 12 17 18 12 15 16 14 27 28 19 20 21 31 22 32 24 33 25 34 22 35 36 24 25 37 38 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 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 35 36 37 38 39 40 41 4.666 6.3981 6.3981 13.3263 12.4603 4.666 7.2641 11.5942 3.8 3.8 5.5321 4.666 8.1301 8.9962 5.5321 6.3981 2.9061 2.9061 8.9962 9.8622 2 2 10.7282 9.8622 10.7282 12.4603 8.5287 7.7316 4.666 7.2641 2.9132 2.9132 8.4592 9.8622 1.4643 1.4643 9.8622 11.2651 4.1291 11.5942 13.8632 1.655 -1.345 1.655 -1.345 0.155 -1.345 0.155 -1.345 0.155 -0.845 0.155 0.655 0.655 0.155 -0.845 0.655 0.6897 -1.3797 -0.845 0.655 0.1758 -0.8658 -0.845 -1.345 0.155 -0.845 1.13 1.13 -1.965 -0.465 1.3096 -1.9996 -1.155 1.275 0.4879 -1.1779 -1.965 0.465 1.965 -1.965 -1.035 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 9 9 9 10 11 11 14 14 17 18 19 20 21 23 23 10 15 10 12 17 18 12 15 19 20 21 22 24 25 22 24 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 610 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B3800000000000000000000000000000000000000306080000000000000814000001E00100800000C0CC1980430C882C00200880225525800820000212200088881086CC908262AC8D19184700866D601C8D90790C0200E08000000000200001000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[[(4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]methyl]phenyl]carbamic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[[[(4-hydroxy-2-oxo-1H-quinolin-3-yl)-oxomethyl]amino]methyl]phenyl]carbamic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[[(4-hydroxy-2-oxo-1<I>H</I>-quinoline-3-carbonyl)amino]methyl]phenyl]carbamic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[[(4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]methyl]phenyl]carbamic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[[(4-oxidanyl-2-oxidanylidene-1H-quinolin-3-yl)carbonylamino]methyl]phenyl]carbamic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[[(4-hydroxy-2-keto-1H-quinoline-3-carbonyl)amino]methyl]phenyl]carbamic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H15N3O5/c22-15-12-3-1-2-4-13(12)21-17(24)14(15)16(23)19-9-10-5-7-11(8-6-10)20-18(25)26/h1-8,20H,9H2,(H,19,23)(H,25,26)(H2,21,22,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IHPSOPLNUMXFHQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 353.10117059 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H15N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 353.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=C(C(=O)N2)C(=O)NCC3=CC=C(C=C3)NC(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=C(C(=O)N2)C(=O)NCC3=CC=C(C=C3)NC(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 128 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 353.10117059 26 0 0 0 0 0 0 0 1 -1