PC-Compounds ::= { { id { id cid 99600 }, 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 }, element { 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 4, 9, 14, 8, 14, 4, 7, 8, 23, 24, 6, 15, 16, 25, 7, 12, 26, 13, 17, 18, 11, 21, 22, 27, 19, 20, 13, 28, 29, 30, 31, 32, 33, 34, 35, 36, 19, 37, 20, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 72641, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 2868, 10, -3 }, { 3732, 10, -3 }, { 46381, 10, -4 }, { 5532, 10, -3 }, { 81301, 10, -4 }, { 107282, 10, -4 }, { 98622, 10, -4 }, { 3732, 10, -3 }, { 46381, 10, -4 }, { 72641, 10, -4 }, { 2, 10, 0 }, { 28718, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 115942, 10, -4 }, { 107282, 10, -4 }, { 59995, 10, -4 }, { 67966, 10, -4 }, { 23322, 10, -4 }, { 46453, 10, -4 }, { 101913, 10, -4 }, { 31963, 10, -4 }, { 46453, 10, -4 }, { 7801, 10, -3 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 }, { 22518, 10, -4 }, { 28742, 10, -4 }, { 34918, 10, -4 }, { 75932, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 103991, 10, -4 }, { 119042, 10, -4 }, { 121312, 10, -4 }, { 112842, 10, -4 }, { 101082, 10, -4 }, { 107282, 10, -4 }, { 113482, 10, -4 } }, y { { 7327, 10, -4 }, { 22327, 10, -4 }, { 7327, 10, -4 }, { 2327, 10, -4 }, { 2085, 10, -4 }, { 7119, 10, -4 }, { 198, 10, -3 }, { 17327, 10, -4 }, { 2327, 10, -4 }, { -12673, 10, -4 }, { -7673, 10, -4 }, { 17535, 10, -4 }, { 22673, 10, -4 }, { 17327, 10, -4 }, { 7052, 10, -4 }, { -7915, 10, -4 }, { -7673, 10, -4 }, { 7327, 10, -4 }, { -12673, 10, -4 }, { 2327, 10, -4 }, { -7673, 10, -4 }, { -22673, 10, -4 }, { -2423, 10, -4 }, { -2423, 10, -4 }, { -1035, 10, -4 }, { -422, 10, -3 }, { -15773, 10, -4 }, { 20656, 10, -4 }, { 28873, 10, -4 }, { 20427, 10, -4 }, { 12433, 10, -4 }, { 10131, 10, -4 }, { 1671, 10, -4 }, { -7939, 10, -4 }, { -14115, 10, -4 }, { -7891, 10, -4 }, { -10773, 10, -4 }, { 13527, 10, -4 }, { -18873, 10, -4 }, { 5427, 10, -4 }, { -13043, 10, -4 }, { -4573, 10, -4 }, { -2304, 10, -4 }, { -22673, 10, -4 }, { -28873, 10, -4 }, { -22673, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 6, 6, 8, 9, 9, 11, 11, 12, 17, 18 }, aid2 { 7, 8, 7, 12, 13, 17, 18, 19, 20, 13, 19, 20 } } } } } }, 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 { 379, 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 1 }, { 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 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 '00000371E07B00000000000000000000000000000000000000003060 80000000000000814000001C00000000000D08C1180433C083000000A002244364008200012102 00098800086488082022C0D991842008608000C8C8071080C00E88000200000200001000040000 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 "6-isopropyl-3-(4-isopropylphenyl)-4H-quinazoline" }, { 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 "6-propan-2-yl-3-(4-propan-2-ylphenyl)-4H-quinazoline" }, { 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 "6-propan-2-yl-3-(4-propan-2-ylphenyl)-4H-quinazoline" }, { 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 "6-propan-2-yl-3-(4-propan-2-ylphenyl)-4H-quinazoline" }, { 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 "6-propan-2-yl-3-(4-propan-2-ylphenyl)-4H-quinazoline" }, { 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 "6-isopropyl-3-p-cumenyl-4H-quinazoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H24N2/c1-14(2)16-5-8-19(9-6-16)22-12-18-11-17( 15(3)4)7-10-20(18)21-13-22/h5-11,13-15H,12H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HPYGVQVYBLTAJP-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 { 48, 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 "292.193948774" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H24N2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "292.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)C1=CC=C(C=C1)N2CC3=C(C=CC(=C3)C(C)C)N=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)C1=CC=C(C=C1)N2CC3=C(C=CC(=C3)C(C)C)N=C2" }, { 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 { 156, 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 "292.193948774" } }, count { heavy-atom 22, 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 } } }