PC-Compounds ::= { { id { id cid 68144732 }, 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 }, element { cl, cl, 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 }, charge { { aid 4, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 14, 24, 8, 47, 8, 8, 10, 16, 17, 17, 22, 10, 11, 12, 29, 30, 31, 13, 32, 33, 14, 15, 20, 34, 18, 19, 35, 22, 36, 37, 21, 38, 21, 39, 23, 40, 41, 42, 24, 25, 26, 27, 43, 28, 44, 28, 45, 46 }, order { single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 12, below 29, parity any, type tetrahedral }, planar { left 13, ltop 11, lbottom 34, right 20, rtop 40, rbottom 23, parity opposite, type planar } }, 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 }, conformers { { x { { 5326, 10, -4 }, { 65948, 10, -4 }, { 45964, 10, -4 }, { 28644, 10, -4 }, { 37304, 10, -4 }, { 13987, 10, -4 }, { 18987, 10, -4 }, { 37304, 10, -4 }, { 22647, 10, -4 }, { 13987, 10, -4 }, { 31307, 10, -4 }, { 22647, 10, -4 }, { 39968, 10, -4 }, { 13987, 10, -4 }, { 31307, 10, -4 }, { 5897, 10, -4 }, { 22077, 10, -4 }, { 13987, 10, -4 }, { 31307, 10, -4 }, { 48628, 10, -4 }, { 22647, 10, -4 }, { 8987, 10, -4 }, { 57288, 10, -4 }, { 65948, 10, -4 }, { 57288, 10, -4 }, { 74608, 10, -4 }, { 65948, 10, -4 }, { 74608, 10, -4 }, { 22647, 10, -4 }, { 7881, 10, -4 }, { 11866, 10, -4 }, { 35292, 10, -4 }, { 27322, 10, -4 }, { 39968, 10, -4 }, { 36677, 10, -4 }, { 0, 10, 0 }, { 27973, 10, -4 }, { 8617, 10, -4 }, { 36677, 10, -4 }, { 48628, 10, -4 }, { 22647, 10, -4 }, { 5342, 10, -4 }, { 51919, 10, -4 }, { 79978, 10, -4 }, { 65948, 10, -4 }, { 79978, 10, -4 }, { 51334, 10, -4 } }, y { { 262, 10, -2 }, { 512, 10, -2 }, { 106604, 10, -4 }, { 106604, 10, -4 }, { 91604, 10, -4 }, { 512, 10, -2 }, { 66588, 10, -4 }, { 101604, 10, -4 }, { 362, 10, -2 }, { 412, 10, -2 }, { 412, 10, -2 }, { 262, 10, -2 }, { 362, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 57078, 10, -4 }, { 57078, 10, -4 }, { 112, 10, -2 }, { 112, 10, -2 }, { 412, 10, -2 }, { 62, 10, -2 }, { 66588, 10, -4 }, { 362, 10, -2 }, { 412, 10, -2 }, { 262, 10, -2 }, { 362, 10, -2 }, { 212, 10, -2 }, { 262, 10, -2 }, { 424, 10, -2 }, { 42277, 10, -4 }, { 35374, 10, -4 }, { 4595, 10, -3 }, { 4595, 10, -3 }, { 3, 10, 0 }, { 243, 10, -2 }, { 55162, 10, -4 }, { 55162, 10, -4 }, { 81, 10, -2 }, { 81, 10, -2 }, { 474, 10, -2 }, { 0, 10, 0 }, { 71604, 10, -4 }, { 231, 10, -2 }, { 393, 10, -2 }, { 15, 10, -1 }, { 231, 10, -2 }, { 103504, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 9, 12, 12, 14, 15, 16, 18, 19, 23, 23, 24, 25, 26, 27 }, aid2 { 16, 17, 17, 22, 11, 14, 15, 18, 19, 22, 21, 21, 24, 25, 26, 27, 28, 28 } } } } } }, 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 { 426, 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 4 }, { 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 1 }, { 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 6 }, { 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 '00000371E07B30000600000000000000000000000001600000003060 0000000000000001D000001C02040800000D02C11A243D90970C5000A1023067650002802D3117 A009C800183288886822819B119420002880028888271080C00E80000000000100000000000000 020000000000000000'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 "1-[(E)-2,5-bis(2-chlorophenyl)pent-4-enyl]imidazole;nitric 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 "1-[(E)-2,5-bis(2-chlorophenyl)pent-4-enyl]imidazole;nitric 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 "1-[(E)-2,5-bis(2-chlorophenyl)pent-4-enyl]imidazole ;nitric 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 "1-[(E)-2,5-bis(2-chlorophenyl)pent-4-enyl]imidazole;nitric 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 "1-[(E)-2,5-bis(2-chlorophenyl)pent-4-enyl]imidazole;nitric 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 "1-[(E)-2,5-bis(2-chlorophenyl)pent-4-enyl]imidazole;nitric 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/C20H18Cl2N2.HNO3/c21-19-10-3-1-6-16(19)7-5-8-17(1 4-24-13-12-23-15-24)18-9-2-4-11-20(18)22;2-1(3)4/h1-7,9-13,15,17H,8,14H2;(H,2, 3,4)/b7-5+;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HXXANKRUVKGKKZ-GZOLSCHFSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "419.0803469" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H19Cl2N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "420.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C(=C1)C=CCC(CN2C=CN=C2)C3=CC=CC=C3Cl)Cl.[N+](=O)(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 "C1=CC=C(C(=C1)/C=C/CC(CN2C=CN=C2)C3=CC=CC=C3Cl)Cl.[N+](=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 "2021.05.07" }, value fval { 839, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "419.0803469" } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }