PC-Compounds ::= { { id { id cid 11057 }, 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, n, n, n, c, c, 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, h, h, h, h }, charge { { aid 1, value -1 }, { aid 4, value 1 } } }, bonds { aid1 { 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 15, 24, 25, 16, 26, 27, 17, 28, 29, 6, 7, 8, 9, 11, 10, 12, 13, 14, 18, 30, 19, 31, 20, 32, 21, 33, 22, 34, 23, 35, 18, 20, 19, 21, 22, 23, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, order { single, single, single, single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 { { 46171, 10, -4 }, { 1403, 10, -3 }, { 83312, 10, -4 }, { 48671, 10, -4 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 57331, 10, -4 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 57331, 10, -4 }, { 3135, 10, -3 }, { 65991, 10, -4 }, { 4001, 10, -3 }, { 57331, 10, -4 }, { 2269, 10, -3 }, { 74651, 10, -4 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 65991, 10, -4 }, { 2269, 10, -3 }, { 74651, 10, -4 }, { 4001, 10, -3 }, { 57331, 10, -4 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 91972, 10, -4 }, { 83312, 10, -4 }, { 4001, 10, -3 }, { 57331, 10, -4 }, { 4538, 10, -3 }, { 51962, 10, -4 }, { 3135, 10, -3 }, { 65991, 10, -4 }, { 34641, 10, -4 }, { 627, 10, -2 }, { 3135, 10, -3 }, { 65991, 10, -4 }, { 1732, 10, -3 }, { 80021, 10, -4 }, { 34641, 10, -4 }, { 627, 10, -2 }, { 2023, 10, -3 }, { 1403, 10, -3 }, { 783, 10, -3 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 88872, 10, -4 }, { 97341, 10, -4 }, { 95072, 10, -4 }, { 89512, 10, -4 }, { 83312, 10, -4 }, { 77112, 10, -4 }, { 3691, 10, -3 }, { 34641, 10, -4 }, { 4311, 10, -3 }, { 54231, 10, -4 }, { 627, 10, -2 }, { 60431, 10, -4 } }, y { { 0, 10, 0 }, { 95369, 10, -4 }, { 95369, 10, -4 }, { 35369, 10, -4 }, { 75369, 10, -4 }, { 80369, 10, -4 }, { 80369, 10, -4 }, { 65369, 10, -4 }, { 90369, 10, -4 }, { 90369, 10, -4 }, { 75369, 10, -4 }, { 75369, 10, -4 }, { 60369, 10, -4 }, { 60369, 10, -4 }, { 90369, 10, -4 }, { 90369, 10, -4 }, { 45369, 10, -4 }, { 95369, 10, -4 }, { 95369, 10, -4 }, { 80369, 10, -4 }, { 80369, 10, -4 }, { 50369, 10, -4 }, { 50369, 10, -4 }, { 105369, 10, -4 }, { 90369, 10, -4 }, { 90369, 10, -4 }, { 105369, 10, -4 }, { 30369, 10, -4 }, { 30369, 10, -4 }, { 93469, 10, -4 }, { 93469, 10, -4 }, { 69169, 10, -4 }, { 69169, 10, -4 }, { 63469, 10, -4 }, { 63469, 10, -4 }, { 101569, 10, -4 }, { 101569, 10, -4 }, { 77269, 10, -4 }, { 77269, 10, -4 }, { 47269, 10, -4 }, { 47269, 10, -4 }, { 105369, 10, -4 }, { 111569, 10, -4 }, { 105369, 10, -4 }, { 95739, 10, -4 }, { 87269, 10, -4 }, { 85, 10, -1 }, { 85, 10, -1 }, { 87269, 10, -4 }, { 95739, 10, -4 }, { 105369, 10, -4 }, { 111569, 10, -4 }, { 105369, 10, -4 }, { 35739, 10, -4 }, { 27269, 10, -4 }, { 25, 10, -1 }, { 25, 10, -1 }, { 27269, 10, -4 }, { 35739, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 9, 10, 11, 12, 15, 15, 16, 16 }, aid2 { 9, 11, 10, 12, 18, 19, 20, 21, 18, 20, 19, 21 } } } } } }, 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 { 542, 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 3 }, { 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 0 }, { 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 4 }, { 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 '00000371E07B00000400000000000000000000000000000000003060 80000000000000014000001C00000000000C0881180432C083000000A003246244008200002102 00088800186498082022C0919184200860800048C8071080C00E08000000000000001000000000 000000000000000000'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 "[4-[bis[4-(dimethylamino)phenyl]methylene]cyclohexa-2,5-di en-1-ylidene]-dimethyl-ammonium;chloride" }, { 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 "[4-[bis[4-(dimethylamino)phenyl]methylidene]-1-cyclohexa-2 ,5-dienylidene]-dimethylammonium;chloride" }, { 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 "[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5- dien-1-ylidene]-dimethylazanium;chloride" }, { 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 "[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5- dien-1-ylidene]-dimethylazanium;chloride" }, { 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 "[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5- dien-1-ylidene]-dimethyl-azanium;chloride" }, { 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 "[4-[bis[4-(dimethylamino)phenyl]methylene]cyclohexa-2,5-di en-1-ylidene]-dimethyl-ammonium;chloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-1 5-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZXJXZNDDNMQXFV-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "407.2128257" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H30ClN3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "408.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N( C)C.[Cl-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N( C)C.[Cl-]" }, { 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 { 95, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "407.2128257" } }, count { heavy-atom 29, 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 } } }