PC-Compounds ::= { { id { id cid 54710236 }, atoms { aid { 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, 45, 46, 47, 48, 49, 50 }, element { s, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 4, 5, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 18, 18, 19, 19, 21, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 5, 6, 25, 17, 44, 14, 20, 9, 10, 11, 14, 20, 24, 43, 49, 50, 12, 30, 31, 13, 18, 16, 32, 33, 17, 19, 15, 17, 20, 21, 34, 35, 22, 36, 23, 37, 38, 39, 40, 23, 41, 42, 25, 26, 27, 28, 45, 29, 46, 29, 47, 48 }, order { single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 1, above 5, top 6, bottom 25, below -1, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 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, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 89962, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 98622, 10, -4 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 98622, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 49215, 10, -4 }, { 532, 10, -2 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 60881, 10, -4 }, { 6935, 10, -3 }, { 67081, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 72641, 10, -4 }, { 41291, 10, -4 }, { 75932, 10, -4 }, { 103991, 10, -4 }, { 89962, 10, -4 }, { 103991, 10, -4 }, { 103991, 10, -4 }, { 93252, 10, -4 } }, y { { 25, 10, -2 }, { 275, 10, -2 }, { -25, 10, -2 }, { 275, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -175, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { -275, 10, -2 }, { 175, 10, -2 }, { -2847, 10, -4 }, { 17847, 10, -4 }, { 175, 10, -2 }, { -325, 10, -2 }, { 2292, 10, -4 }, { 12708, 10, -4 }, { 175, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 275, 10, -2 }, { -11423, 10, -4 }, { -18326, 10, -4 }, { -18577, 10, -4 }, { -11674, 10, -4 }, { -26423, 10, -4 }, { -33326, 10, -4 }, { -9046, 10, -4 }, { 24046, 10, -4 }, { -37869, 10, -4 }, { -356, 10, -2 }, { -27131, 10, -4 }, { -829, 10, -4 }, { 15829, 10, -4 }, { 63, 10, -2 }, { 306, 10, -2 }, { 306, 10, -2 }, { 144, 10, -2 }, { 387, 10, -2 }, { 306, 10, -2 }, { -156, 10, -2 }, { -156, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 7, 7, 11, 11, 13, 13, 14, 15, 18, 19, 22, 24, 24, 25, 26, 27, 28 }, aid2 { 5, 11, 14, 13, 18, 17, 19, 15, 17, 22, 23, 23, 25, 26, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.12.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 683, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B38004000000000000000000000000000000000003060 80000000000000814000001E04140800000C0CC1D80432C183C00202880225525060C200402122 0008881D086CC808262AC8D19184700866D601C8D90790C0200E00000000000201000000000000 040200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "amino 2-[(1-butyl-4-hydroxy-2-oxo-quinoline-3-carbonyl)amino]benzenesulfinate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[(1-butyl-4-hydroxy-2-oxo-3-quinolinyl)-oxomethyl]amino ]benzenesulfinic acid amino ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "amino 2-[(1-butyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzenesulfinate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "amino 2-[(1-butyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzenesulfinate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "azanyl 2-[(1-butyl-4-oxidanyl-2-oxidanylidene-quinolin-3-yl)carbonylamino]benzenesul finate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(1-butyl-4-hydroxy-2-keto-quinoline-3-carbonyl)amino]be nzenesulfinic acid amino ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H21N3O5S/c1-2-3-12-23-15-10-6-4-8-13(15)18(24) 17(20(23)26)19(25)22-14-9-5-7-11-16(14)29(27)28-21/h4-11,24H,2-3,12,21H2,1H3,( H,22,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "RVKKYRKJFJBEQC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 31, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "415.12019195" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H21N3O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "415.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=CC=C3S(=O)ON)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=CC=C3S(=O)ON)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 141, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "415.12019195" } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }