PC-Compound ::= { id { id cid 4513246 }, 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 }, element { cl, o, o, n, n, 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 }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 15, 15, 16, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 13, 17, 17, 7, 10, 16, 20, 7, 9, 11, 8, 13, 15, 12, 17, 12, 16, 14, 23, 22, 14, 24, 25, 26, 27, 18, 19, 28, 21, 29, 21, 30, 31 }, order { single, single, double, single, double, single, double, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single } }, 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 }, conformers { { x { { 89942, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 72241, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 72241, 10, -4 }, { 45981, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 72125, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 40611, 10, -4 }, { 72169, 10, -4 }, { 86659, 10, -4 }, { 65926, 10, -4 }, { 72053, 10, -4 }, { 78325, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 } }, y { { -10241, 10, -4 }, { 25, 10, -1 }, { 25, 10, -1 }, { -1, 10, 0 }, { -2, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { -10347, 10, -4 }, { 1, 10, 0 }, { -5, 10, -1 }, { 10347, 10, -4 }, { 5, 10, -1 }, { -5208, 10, -4 }, { 5208, 10, -4 }, { -20346, 10, -4 }, { -1, 10, 0 }, { 2, 10, 0 }, { -5, 10, -1 }, { -1, 10, 0 }, { -25, 10, -1 }, { -2, 10, 0 }, { 81, 10, -2 }, { 16546, 10, -4 }, { 8329, 10, -4 }, { -20274, 10, -4 }, { -26546, 10, -4 }, { -20418, 10, -4 }, { 12, 10, -2 }, { -69, 10, -2 }, { -312, 10, -2 }, { -231, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 6, 6, 7, 8, 9, 10, 11, 13, 16, 18, 19, 20 }, aid2 { 7, 10, 16, 20, 7, 9, 11, 8, 13, 12, 12, 14, 14, 18, 19, 21, 21 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 387, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 1 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371C07B30000400000000000000000000000000000000003C5880 000000000000B1FC00001E02000000000C0AC19E243EC8F2081000A80334F74C00828020350720 08D821386ED80866F2C1979194310864C001C8C987BCD9F39E8400020002030000080004000406 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "7-chloro-8-methyl-2-(2-pyridyl)quinoline-4-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "7-chloro-8-methyl-2-(2-pyridinyl)-4-quinolinecarboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "7-chloro-8-methyl-2-pyridin-2-ylquinoline-4-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "7-chloranyl-8-methyl-2-pyridin-2-yl-quinoline-4-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "7-chloro-8-methyl-2-(2-pyridyl)cinchoninate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C16H11ClN2O2/c1-9-12(17)6-5-10-11(16(20)21)8-14(19- 15(9)10)13-4-2-3-7-18-13/h2-8H,1H3,(H,20,21)/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "CLNUJZLCVCZKFW-UHFFFAOYSA-M" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 29704308, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C16H10ClN2O2-" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 2977158, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=C(C=CC2=C1N=C(C=C2C(=O)[O-])C3=CC=CC=N3)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=C(C=CC2=C1N=C(C=C2C(=O)[O-])C3=CC=CC=N3)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 659, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 29704308, 10, -5 } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }