PC-Compounds ::= { { id { id cid 69791279 }, 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 { o, o, n, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 14, 14, 14, 15, 15, 16, 17, 17, 18, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 18, 26, 19, 27, 11, 12, 30, 9, 12, 10, 12, 13, 16, 13, 19, 9, 10, 15, 17, 21, 13, 28, 29, 16, 19, 22, 18, 31, 23, 20, 32, 20, 33, 34, 35, 36, 24, 37, 25, 38, 25, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, double, single, double, double, single, single, single, single, single, single, single, single, single, single, double, 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 { { 2868, 10, -3 }, { 107282, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 107282, 10, -4 }, { 98622, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 98622, 10, -4 }, { 115942, 10, -4 }, { 46381, 10, -4 }, { 115942, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 107282, 10, -4 }, { 3732, 10, -3 }, { 63981, 10, -4 }, { 124882, 10, -4 }, { 124882, 10, -4 }, { 133942, 10, -4 }, { 133942, 10, -4 }, { 2, 10, 0 }, { 98622, 10, -4 }, { 85976, 10, -4 }, { 93947, 10, -4 }, { 81301, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 31963, 10, -4 }, { 57781, 10, -4 }, { 63981, 10, -4 }, { 70181, 10, -4 }, { 12481, 10, -3 }, { 12481, 10, -3 }, { 1393, 10, -2 }, { 1393, 10, -2 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 }, { 101722, 10, -4 }, { 93252, 10, -4 }, { 95522, 10, -4 } }, y { { -20242, 10, -4 }, { 25, 10, -1 }, { -0, 10, 0 }, { -0, 10, 0 }, { -15, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { -15, 10, -1 }, { -5, 10, -1 }, { -2, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { 0, 10, 0 }, { 1, 10, 0 }, { -20347, 10, -4 }, { 0, 10, 0 }, { 347, 10, -4 }, { -15208, 10, -4 }, { 15, 10, -1 }, { -4792, 10, -4 }, { -3, 10, 0 }, { 15347, 10, -4 }, { -5347, 10, -4 }, { 10208, 10, -4 }, { -208, 10, -4 }, { -15275, 10, -4 }, { 3, 10, 0 }, { -9749, 10, -4 }, { -9749, 10, -4 }, { 62, 10, -2 }, { -26546, 10, -4 }, { 6546, 10, -4 }, { -1671, 10, -4 }, { -3, 10, 0 }, { -362, 10, -2 }, { -3, 10, 0 }, { 21546, 10, -4 }, { -11546, 10, -4 }, { 13329, 10, -4 }, { -3329, 10, -4 }, { -9894, 10, -4 }, { -12196, 10, -4 }, { -20656, 10, -4 }, { 35369, 10, -4 }, { 331, 10, -2 }, { 24631, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 14, 14, 14, 15, 16, 17, 18, 22, 23, 24 }, aid2 { 9, 12, 10, 12, 13, 16, 13, 19, 9, 10, 15, 17, 16, 19, 22, 18, 23, 20, 20, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 481, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07BB0000000000000000000000000000000000000003C78 81000000000000B1FE00001E00100000000C0CC19F0633D6F6C81400A003266264008288292122 A00998A03E6C988C6EA2C4F9DB9434286EC01BC8E827B0C0B00E00400100000200000080020000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-methoxy-N-[(4-methoxyquinazolin-2-yl)methyl]-4-methyl-qu inazolin-2-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-methoxy-N-[(4-methoxy-2-quinazolinyl)methyl]-4-methyl-2- quinazolinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-methoxy-N-[(4-methoxyquinazolin-2-yl)methyl]-4-me thylquinazolin-2-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-methoxy-N-[(4-methoxyquinazolin-2-yl)methyl]-4-methylqui nazolin-2-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-methoxy-N-[(4-methoxyquinazolin-2-yl)methyl]-4-methyl-qu inazolin-2-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(6-methoxy-4-methyl-quinazolin-2-yl)-[(4-methoxyquinazolin -2-yl)methyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H19N5O2/c1-12-15-10-13(26-2)8-9-17(15)24-20(22 -12)21-11-18-23-16-7-5-4-6-14(16)19(25-18)27-3/h4-10H,11H2,1-3H3,(H,21,22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LGQLIKFNLQSQNN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 37, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "361.15387487" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H19N5O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "361.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C2C=C(C=CC2=NC(=N1)NCC3=NC4=CC=CC=C4C(=N3)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C2C=C(C=CC2=NC(=N1)NCC3=NC4=CC=CC=C4C(=N3)OC)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 82, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "361.15387487" } }, count { heavy-atom 27, 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 } } }