PC-Compounds ::= { { id { id cid 3453217 }, 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 }, element { cl, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 5, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 19, 20, 21 }, aid2 { 20, 18, 31, 19, 32, 18, 8, 8, 11, 15, 28, 17, 10, 11, 12, 22, 13, 14, 23, 18, 24, 16, 25, 26, 15, 17, 16, 27, 19, 29, 20, 21, 21, 30 }, order { single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 12, below 22, parity any, type tetrahedral }, tetrahedral { center 10, above 9, top 13, bottom 14, below 23, parity any, type tetrahedral }, tetrahedral { center 11, above 7, top 9, bottom 18, below 24, 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 }, conformers { { x { { 5274, 10, -3 }, { 35298, 10, -4 }, { 70321, 10, -4 }, { 52619, 10, -4 }, { 34965, 10, -4 }, { 26479, 10, -4 }, { 52619, 10, -4 }, { 3508, 10, -3 }, { 35298, 10, -4 }, { 35298, 10, -4 }, { 43958, 10, -4 }, { 25836, 10, -4 }, { 43958, 10, -4 }, { 25836, 10, -4 }, { 52619, 10, -4 }, { 2, 10, 0 }, { 43798, 10, -4 }, { 43958, 10, -4 }, { 61719, 10, -4 }, { 52778, 10, -4 }, { 61799, 10, -4 }, { 34642, 10, -4 }, { 34642, 10, -4 }, { 49328, 10, -4 }, { 20462, 10, -4 }, { 28346, 10, -4 }, { 2391, 10, -3 }, { 57988, 10, -4 }, { 138, 10, -2 }, { 6718, 10, -3 }, { 35298, 10, -4 }, { 75726, 10, -4 } }, y { { 33446, 10, -4 }, { -27246, 10, -4 }, { 2722, 10, -4 }, { -27246, 10, -4 }, { 33068, 10, -4 }, { 17968, 10, -4 }, { -7246, 10, -4 }, { 23068, 10, -4 }, { -7246, 10, -4 }, { 2754, 10, -4 }, { -12246, 10, -4 }, { -10294, 10, -4 }, { 7754, 10, -4 }, { 5801, 10, -4 }, { 2754, 10, -4 }, { -2246, 10, -4 }, { 18169, 10, -4 }, { -22246, 10, -4 }, { 7822, 10, -4 }, { 23446, 10, -4 }, { 18238, 10, -4 }, { -13412, 10, -4 }, { 8919, 10, -4 }, { -15346, 10, -4 }, { -13386, 10, -4 }, { -15963, 10, -4 }, { 11694, 10, -4 }, { -10346, 10, -4 }, { -2246, 10, -4 }, { 21317, 10, -4 }, { -33446, 10, -4 }, { 576, 10, -3 } }, style { annotation { wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 10, 11, 13, 13, 15, 17, 19, 20 }, aid2 { 12, 14, 18, 15, 17, 19, 20, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 493, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371C07338000400000000000000000000000001000000003C40 00000000000040B10000001E02140800000D2EC1982430CE82D04200890224D24B008200002125 002888818F4E8A0A2632D3D3F384700864D011D8D807B8C8F08E80404121040210100080824208 042020000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "8-chloro-6-hydroxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclope nta[c]quinoline-4-carboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "8-chloro-6-hydroxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclope nta[c]quinoline-4-carboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "8-chloro-6-hydroxy-9-nitro-3a,4,5,9b-tetrahy dro-3H-cyclopenta[c]quinoline-4-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "8-chloro-6-hydroxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclope nta[c]quinoline-4-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "8-chloranyl-9-nitro-6-oxidanyl-3a,4,5,9b-tetrahydro-3H-cyc lopenta[c]quinoline-4-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "8-chloro-6-hydroxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclope nta[c]quinoline-4-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C13H11ClN2O5/c14-7-4-8(17)11-9(12(7)16(20)21)5-2- 1-3-6(5)10(15-11)13(18)19/h1-2,4-6,10,15,17H,3H2,(H,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WGUAPOVFDKLQGB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 26, 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 "310.0356491" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C13H11ClN2O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "310.69" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C=CC2C1C(NC3=C2C(=C(C=C3O)Cl)[N+](=O)[O-])C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C=CC2C1C(NC3=C2C(=C(C=C3O)Cl)[N+](=O)[O-])C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 115, 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 "310.0356491" } }, count { heavy-atom 21, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }