PC-Compounds ::= { { id { id cid 1348 }, 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 }, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24 }, aid2 { 22, 8, 14, 27, 4, 7, 8, 6, 7, 10, 8, 11, 9, 15, 16, 12, 25, 13, 26, 13, 28, 29, 17, 18, 19, 30, 20, 31, 22, 32, 23, 33, 21, 34, 21, 35, 36, 24, 24, 37, 38 }, order { single, single, single, single, single, double, double, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 63981, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 41291, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 6069, 10, -3 }, { 32631, 10, -4 }, { 49951, 10, -4 }, { 63981, 10, -4 }, { 6069, 10, -3 }, { 32631, 10, -4 }, { 4666, 10, -3 }, { 7801, 10, -3 }, { 7801, 10, -3 } }, y { { -45, 10, -1 }, { -15, 10, -1 }, { 1, 10, 0 }, { 0, 10, 0 }, { 1, 10, 0 }, { 0, 10, 0 }, { 15, 10, -1 }, { -5, 10, -1 }, { 25, 10, -1 }, { 15347, 10, -4 }, { -5347, 10, -4 }, { 10208, 10, -4 }, { -208, 10, -4 }, { -2, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { -3, 10, 0 }, { -15, 10, -1 }, { 4, 10, 0 }, { 4, 10, 0 }, { 45, 10, -1 }, { -35, 10, -1 }, { -2, 10, 0 }, { -3, 10, 0 }, { 21546, 10, -4 }, { -11546, 10, -4 }, { -181, 10, -2 }, { 13329, 10, -4 }, { -3329, 10, -4 }, { 269, 10, -2 }, { 269, 10, -2 }, { -331, 10, -2 }, { -88, 10, -2 }, { 431, 10, -2 }, { 431, 10, -2 }, { 512, 10, -2 }, { -169, 10, -2 }, { -331, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 5, 5, 5, 6, 6, 9, 9, 10, 11, 12, 14, 14, 15, 16, 17, 18, 19, 20, 22, 23 }, aid2 { 4, 7, 8, 6, 7, 10, 8, 11, 15, 16, 12, 13, 13, 17, 18, 19, 20, 22, 23, 21, 21, 24, 24 } } } } } }, 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 { 398, 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 1 }, { 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 3 }, { 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 '00000371C07B00000400000000000000000000000000000000003C60 C1000000000000B1F400001C02180000000C0A811E2031F0D2C00000A203266260009204022107 001D98202066988820E2C19B9184A008709802C8C8271080C00E80000000021000000000000004 200000000000000000'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 "N-(3-chlorophenyl)-4-phenyl-phthalazin-1-amine" }, { 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 "N-(3-chlorophenyl)-4-phenyl-1-phthalazinamine" }, { 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 "N-(3-chlorophenyl)-4-phenylphthalazin-1-amine" }, { 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 "N-(3-chlorophenyl)-4-phenylphthalazin-1-amine" }, { 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 "N-(3-chlorophenyl)-4-phenyl-phthalazin-1-amine" }, { 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 "(3-chlorophenyl)-(4-phenylphthalazin-1-yl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H14ClN3/c21-15-9-6-10-16(13-15)22-20-18-12-5-4 -11-17(18)19(23-24-20)14-7-2-1-3-8-14/h1-13H,(H,22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CEHQLKSLMFIHBF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 53, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "331.0876252" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H14ClN3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "331.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C2=NN=C(C3=CC=CC=C32)NC4=CC(=CC=C4)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C2=NN=C(C3=CC=CC=C32)NC4=CC(=CC=C4)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 { 378, 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 "331.0876252" } }, count { heavy-atom 24, 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 2 } } }