54718208 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 42 43 44 16 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 1 1 1 2 2 3 4 5 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 16 16 17 17 19 19 19 20 20 21 22 22 23 24 24 25 25 26 26 27 5 6 23 15 38 14 18 9 10 13 14 18 22 37 43 44 11 16 15 17 14 15 18 19 28 29 20 30 21 31 32 33 34 21 35 36 23 24 25 26 39 27 40 27 41 42 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 5 6 23 -1 3 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 42 43 44 8.9962 4.666 6.3981 6.3981 9.8622 8.1301 4.666 7.2641 10.7282 3.8 3.8 5.5321 4.666 5.5321 4.666 2.9061 2.9061 6.3981 5.5321 2 2 8.1301 8.9962 8.1301 9.8622 8.9962 9.8622 4.0555 4.454 2.9132 2.9132 5.2221 6.069 5.8421 1.4643 1.4643 7.2641 4.1291 7.5932 10.3991 8.9962 10.3991 11.2651 10.7282 -0.5 2 -1 2 -1 -1 -1 0.5 -0.5 -0.5 0.5 0.5 -2 -0.5 1 -1.0347 1.0347 1 -2.5 -0.5208 0.5208 1 0.5 2 1 2.5 2 -1.8923 -2.5826 -1.6546 1.6546 -3.0369 -2.81 -1.9631 -0.8329 0.8329 -0.12 2.31 2.31 0.69 3.12 2.31 -0.81 0.12 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 7 7 10 10 11 11 12 12 16 17 20 22 22 23 24 25 26 5 10 14 11 16 15 17 14 15 20 21 21 23 24 25 26 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 653 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3800400000000000000000000000000000000000306080000000000000814000001E04140800000C0CC1D80432C183C00202880225525060C2004021220008881D086CC808262AC8D19184700866D601C8D90790C0200E00000000000201000000000000040200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 amino 2-[(1-ethyl-4-hydroxy-2-oxo-quinoline-3-carbonyl)amino]benzenesulfinate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(1-ethyl-4-hydroxy-2-oxo-3-quinolinyl)-oxomethyl]amino]benzenesulfinic acid amino ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 amino 2-[(1-ethyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzenesulfinate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 amino 2-[(1-ethyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzenesulfinate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 azanyl 2-[(1-ethyl-4-oxidanyl-2-oxidanylidene-quinolin-3-yl)carbonylamino]benzenesulfinate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(1-ethyl-4-hydroxy-2-keto-quinoline-3-carbonyl)amino]benzenesulfinic acid amino ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H17N3O5S/c1-2-21-13-9-5-3-7-11(13)16(22)15(18(21)24)17(23)20-12-8-4-6-10-14(12)27(25)26-19/h3-10,22H,2,19H2,1H3,(H,20,23) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WNGGHKRVSJUYCN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.08889182 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H17N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=CC=C3S(=O)ON)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=CC=C3S(=O)ON)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 141 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.08889182 27 1 0 1 0 0 0 0 1 -1