PC-Compounds ::= { { id { id cid 16196305 }, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, element { cl, o, o, o, o, o, o, o, o, n, c, c, c, 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, h, h, h, h, h }, charge { { aid 6, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 5, 5, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 33, 33, 33 }, aid2 { 6, 7, 8, 9, 18, 20, 26, 56, 26, 32, 33, 13, 15, 42, 12, 13, 34, 35, 14, 36, 37, 38, 39, 17, 40, 41, 16, 19, 18, 21, 26, 43, 44, 23, 20, 45, 24, 22, 46, 25, 27, 25, 47, 28, 29, 48, 49, 50, 51, 30, 52, 31, 53, 32, 54, 32, 55, 57, 58, 59 }, order { single, double, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 118943, 10, -4 }, { 40659, 10, -4 }, { 753, 10, -2 }, { 57979, 10, -4 }, { 8396, 10, -3 }, { 110282, 10, -4 }, { 127603, 10, -4 }, { 113943, 10, -4 }, { 123943, 10, -4 }, { 40659, 10, -4 }, { 49319, 10, -4 }, { 57979, 10, -4 }, { 49319, 10, -4 }, { 57979, 10, -4 }, { 40659, 10, -4 }, { 31998, 10, -4 }, { 66639, 10, -4 }, { 31998, 10, -4 }, { 49319, 10, -4 }, { 49319, 10, -4 }, { 23059, 10, -4 }, { 13998, 10, -4 }, { 23059, 10, -4 }, { 57979, 10, -4 }, { 13998, 10, -4 }, { 66639, 10, -4 }, { 5357, 10, -4 }, { 57979, 10, -4 }, { 66639, 10, -4 }, { 66639, 10, -4 }, { 753, 10, -2 }, { 753, 10, -2 }, { 8396, 10, -3 }, { 47198, 10, -4 }, { 43213, 10, -4 }, { 601, 10, -2 }, { 64085, 10, -4 }, { 51439, 10, -4 }, { 55425, 10, -4 }, { 55859, 10, -4 }, { 51873, 10, -4 }, { 35289, 10, -4 }, { 6876, 10, -3 }, { 72745, 10, -4 }, { 54688, 10, -4 }, { 23131, 10, -4 }, { 23131, 10, -4 }, { 8641, 10, -4 }, { 8478, 10, -4 }, { 0, 10, 0 }, { 2237, 10, -4 }, { 5261, 10, -3 }, { 66639, 10, -4 }, { 66639, 10, -4 }, { 80669, 10, -4 }, { 753, 10, -2 }, { 7776, 10, -3 }, { 8396, 10, -3 }, { 9016, 10, -3 } }, y { { 587, 10, -2 }, { 312, 10, -2 }, { 1112, 10, -2 }, { 1112, 10, -2 }, { 162, 10, -2 }, { 537, 10, -2 }, { 637, 10, -2 }, { 6736, 10, -3 }, { 5004, 10, -3 }, { 612, 10, -2 }, { 762, 10, -2 }, { 812, 10, -2 }, { 662, 10, -2 }, { 912, 10, -2 }, { 512, 10, -2 }, { 462, 10, -2 }, { 962, 10, -2 }, { 362, 10, -2 }, { 462, 10, -2 }, { 362, 10, -2 }, { 51547, 10, -4 }, { 46408, 10, -4 }, { 30853, 10, -4 }, { 312, 10, -2 }, { 35992, 10, -4 }, { 1062, 10, -2 }, { 51442, 10, -4 }, { 212, 10, -2 }, { 362, 10, -2 }, { 162, 10, -2 }, { 312, 10, -2 }, { 212, 10, -2 }, { 62, 10, -2 }, { 82026, 10, -4 }, { 75123, 10, -4 }, { 75374, 10, -4 }, { 82277, 10, -4 }, { 60374, 10, -4 }, { 67277, 10, -4 }, { 97026, 10, -4 }, { 90123, 10, -4 }, { 643, 10, -2 }, { 90374, 10, -4 }, { 97277, 10, -4 }, { 493, 10, -2 }, { 57746, 10, -4 }, { 24654, 10, -4 }, { 32871, 10, -4 }, { 56799, 10, -4 }, { 54562, 10, -4 }, { 46084, 10, -4 }, { 181, 10, -2 }, { 424, 10, -2 }, { 1, 10, 0 }, { 343, 10, -2 }, { 1174, 10, -2 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 15, 15, 16, 16, 18, 19, 21, 22, 23, 24, 24, 28, 29, 30, 31 }, aid2 { 18, 20, 16, 19, 18, 21, 23, 20, 22, 25, 25, 28, 29, 30, 31, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 673, 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 "2021.10.14" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 8 }, { 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 "2021.10.14" }, value binary '00000371E07A3C000400000000000000000000000000000000003060 80000000000000814000001E00100800000C0CC19806320E82C00600A80320F20C000208002020 000888813608980C26B284B11A827820A4D01108A80798E8EC0E20000200000800004000040000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-carboxypentyl-[2-(4-methoxyphenyl)-6-methyl-chromen-4-yl idene]ammonium;perchlorate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-carboxypentyl-[2-(4-methoxyphenyl)-6-methyl-1-benzopyran -4-ylidene]ammonium;perchlorate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-carboxypentyl-[2-(4-methoxyphenyl)-6-methylchromen-4-yli dene]azanium;perchlorate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-carboxypentyl-[2-(4-methoxyphenyl)-6-methylchromen-4-yli dene]azanium;perchlorate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[2-(4-methoxyphenyl)-6-methyl-chromen-4-ylidene]-(6-oxidan yl-6-oxidanylidene-hexyl)azanium;perchlorate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-carboxypentyl-[2-(4-methoxyphenyl)-6-methyl-chromen-4-yl idene]ammonium;perchlorate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H25NO4.ClHO4/c1-16-7-12-21-19(14-16)20(24-13-5 -3-4-6-23(25)26)15-22(28-21)17-8-10-18(27-2)11-9-17;2-1(3,4)5/h7-12,14-15H,3-6 ,13H2,1-2H3,(H,25,26);(H,2,3,4,5)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NRTQDZFIHBNRPT-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "479.1346945" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H26ClNO8" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "479.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC2=C(C=C1)OC(=CC2=[NH+]CCCCCC(=O)O)C3=CC=C(C=C3)OC.[O -]Cl(=O)(=O)=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC2=C(C=C1)OC(=CC2=[NH+]CCCCCC(=O)O)C3=CC=C(C=C3)OC.[O -]Cl(=O)(=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 "2021.10.14" }, value fval { 144, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "479.1346945" } }, count { heavy-atom 33, 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 2, tautomers -1 } } }