PC-Compounds ::= { { id { id cid 2952123 }, 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 }, element { cl, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 32, 9, 12, 22, 7, 9, 8, 9, 8, 29, 30, 7, 8, 10, 11, 13, 20, 14, 21, 15, 16, 14, 23, 24, 17, 25, 18, 26, 19, 27, 19, 28, 31 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 35344, 10, -4 }, { 49338, 10, -4 }, { 32018, 10, -4 }, { 40678, 10, -4 }, { 32018, 10, -4 }, { 23358, 10, -4 }, { 23358, 10, -4 }, { 32018, 10, -4 }, { 40678, 10, -4 }, { 14418, 10, -4 }, { 14418, 10, -4 }, { 57998, 10, -4 }, { 5357, 10, -4 }, { 5357, 10, -4 }, { 57998, 10, -4 }, { 66659, 10, -4 }, { 66659, 10, -4 }, { 75319, 10, -4 }, { 75319, 10, -4 }, { 1449, 10, -3 }, { 1449, 10, -3 }, { 49338, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 52629, 10, -4 }, { 66659, 10, -4 }, { 66659, 10, -4 }, { 80688, 10, -4 }, { 37387, 10, -4 }, { 26648, 10, -4 }, { 80688, 10, -4 }, { 45344, 10, -4 } }, y { { 0, 10, 0 }, { 5836, 10, -3 }, { 5836, 10, -3 }, { 4336, 10, -3 }, { 2836, 10, -3 }, { 4336, 10, -3 }, { 5336, 10, -3 }, { 3836, 10, -3 }, { 5336, 10, -3 }, { 38014, 10, -4 }, { 58707, 10, -4 }, { 5336, 10, -3 }, { 43152, 10, -4 }, { 53568, 10, -4 }, { 4336, 10, -3 }, { 5836, 10, -3 }, { 3836, 10, -3 }, { 5336, 10, -3 }, { 4336, 10, -3 }, { 31814, 10, -4 }, { 64906, 10, -4 }, { 6456, 10, -3 }, { 40031, 10, -4 }, { 56689, 10, -4 }, { 4026, 10, -3 }, { 6456, 10, -3 }, { 3216, 10, -3 }, { 5646, 10, -3 }, { 2526, 10, -3 }, { 2526, 10, -3 }, { 4026, 10, -3 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 6, 6, 6, 7, 10, 11, 12, 12, 13, 15, 16, 17, 18 }, aid2 { 7, 9, 8, 9, 7, 8, 10, 11, 13, 14, 15, 16, 14, 17, 18, 19, 19 } } } } } }, 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 { 265, 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 3 }, { 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 2 }, { 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 '00000371C07380000400000000000000000000000000000000003C60 80000000000000B1F400001C00100000000C08811E0031F0F6C81000A003266264008280292102 A00998203064988828A2C0D9D184240868900248C8271080000E00000000000200000000000000 040000000000000000'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 "N2-phenylquinazoline-2,4-diamine;hydrochloride" }, { 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 "N2-phenylquinazoline-2,4-diamine;hydrochloride" }, { 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 "2-N-phenylquinazoline-2,4-diamine;hydrochloride" }, { 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 "2-N-phenylquinazoline-2,4-diamine;hydrochloride" }, { 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 "N2-phenylquinazoline-2,4-diamine;hydrochloride" }, { 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-aminoquinazolin-2-yl)-phenyl-amine;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H12N4.ClH/c15-13-11-8-4-5-9-12(11)17-14(18-13) 16-10-6-2-1-3-7-10;/h1-9H,(H3,15,16,17,18);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RAMJTIDFCDOMHW-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 "272.0828741" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H13ClN4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "272.73" }, { 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)NC2=NC3=CC=CC=C3C(=N2)N.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)NC2=NC3=CC=CC=C3C(=N2)N.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 { 638, 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 "272.0828741" } }, count { heavy-atom 19, 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 } } }