PC-Compounds ::= { { id { id cid 151194 }, 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 }, element { cl, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24 }, aid2 { 25, 10, 16, 30, 4, 8, 10, 21, 22, 7, 8, 11, 10, 13, 9, 12, 26, 27, 14, 28, 17, 18, 15, 29, 15, 31, 32, 19, 20, 21, 33, 22, 34, 23, 35, 24, 36, 37, 38, 25, 39, 25, 40 }, order { single, single, single, single, single, double, double, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, 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, 39, 40 }, conformers { { x { { 81301, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 4454, 10, -3 }, { 40555, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 41291, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 63981, 10, -4 }, { 49951, 10, -4 }, { 49951, 10, -4 }, { 63981, 10, -4 }, { 7801, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 7801, 10, -3 } }, y { { -4, 10, 0 }, { -2, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { 35, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { -1, 10, 0 }, { 10347, 10, -4 }, { 25, 10, -1 }, { -10347, 10, -4 }, { 5208, 10, -4 }, { -5208, 10, -4 }, { -25, 10, -1 }, { 2, 10, 0 }, { 35, 10, -1 }, { -35, 10, -1 }, { -2, 10, 0 }, { 25, 10, -1 }, { 4, 10, 0 }, { -4, 10, 0 }, { -25, 10, -1 }, { -35, 10, -1 }, { 25826, 10, -4 }, { 18923, 10, -4 }, { 16546, 10, -4 }, { -16546, 10, -4 }, { -231, 10, -2 }, { 8329, 10, -4 }, { -8329, 10, -4 }, { 138, 10, -2 }, { 381, 10, -2 }, { -381, 10, -2 }, { -138, 10, -2 }, { 219, 10, -2 }, { 462, 10, -2 }, { -462, 10, -2 }, { -219, 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, 6, 6, 6, 7, 7, 11, 12, 12, 13, 14, 16, 16, 17, 18, 19, 20, 23, 24 }, aid2 { 4, 8, 10, 21, 22, 7, 8, 11, 10, 13, 14, 17, 18, 15, 15, 19, 20, 21, 22, 23, 24, 25, 25 } } } } } }, 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 { 407, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 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 '00000371C07B80000400000000000000000000000000000000003C78 81000000000000B1FC00001C02180000000C0AC11E243DF0D2C81000A203366764009284223107 201DD8203866988820E2C19B9184A008709802C8C8271080C00E80004000001000000000800000 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-(4-chlorophenyl)-4-(4-pyridylmethyl)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-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)-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-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin -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-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-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-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)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 "(4-chlorophenyl)-[4-(4-pyridylmethyl)phthalazin-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/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3- 17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YCOYDOIWSSHVCK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 45, 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 "346.0985242" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H15ClN4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "346.8" }, { 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=C2C(=C1)C(=NN=C2NC3=CC=C(C=C3)Cl)CC4=CC=NC=C4" }, { 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=C2C(=C1)C(=NN=C2NC3=CC=C(C=C3)Cl)CC4=CC=NC=C4" }, { 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 { 507, 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 "346.0985242" } }, count { heavy-atom 25, 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 } } }