PC-Compounds ::= { { id { id cid 69773945 }, 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 }, element { o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 14, 14, 15, 16, 16, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 15, 23, 6, 13, 10, 13, 9, 21, 29, 13, 20, 31, 7, 8, 9, 11, 10, 12, 14, 16, 15, 24, 18, 25, 17, 26, 17, 19, 27, 28, 19, 30, 32, 22, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, 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 }, conformers { { x { { 2934, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 4666, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 2934, 10, -3 }, { 32631, 10, -4 }, { 29132, 10, -4 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 14643, 10, -4 }, { 6935, 10, -3 }, { 14643, 10, -4 }, { 6186, 10, -3 }, { 57875, 10, -4 }, { 69541, 10, -4 }, { 7801, 10, -3 }, { 75741, 10, -4 }, { 75741, 10, -4 }, { 7801, 10, -3 }, { 69541, 10, -4 }, { 2314, 10, -3 }, { 2934, 10, -3 }, { 3554, 10, -3 } }, y { { -275, 10, -2 }, { 75, 10, -2 }, { 225, 10, -2 }, { -75, 10, -2 }, { 225, 10, -2 }, { 25, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { -125, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { 2153, 10, -4 }, { 175, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { 22847, 10, -4 }, { -275, 10, -2 }, { 7292, 10, -4 }, { 17708, 10, -4 }, { 325, 10, -2 }, { -125, 10, -2 }, { 375, 10, -2 }, { -375, 10, -2 }, { -94, 10, -2 }, { -4046, 10, -4 }, { -256, 10, -2 }, { 29046, 10, -4 }, { -337, 10, -2 }, { -13, 10, -2 }, { 4171, 10, -4 }, { 194, 10, -2 }, { 20829, 10, -4 }, { 38326, 10, -4 }, { 31423, 10, -4 }, { -17869, 10, -4 }, { -156, 10, -2 }, { -7131, 10, -4 }, { 32131, 10, -4 }, { 406, 10, -2 }, { 42869, 10, -4 }, { -375, 10, -2 }, { -437, 10, -2 }, { -375, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 6, 7, 7, 8, 8, 9, 10, 11, 12, 14, 15, 16, 18 }, aid2 { 6, 13, 10, 13, 8, 9, 11, 10, 12, 14, 16, 15, 18, 17, 17, 19, 19 } } } } } }, 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 { 367, 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 5 }, { 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 2 }, { 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 '00000371E07BA0000000000000000000000000000000000000003C60 80000000000000B1F400001E00100000000C0CC19E0633D6F6C81400A003246264008288292122 A00998A03E6C988C2EA2C4F9DB8434286CD01348E827B0C0F00E00400100000200000080020000 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 "N-ethyl-4-[5-methoxy-2-(methylamino)phenyl]quinazolin-2-am ine" }, { 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 "N-ethyl-4-[5-methoxy-2-(methylamino)phenyl]-2-quinazolinam ine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-ethyl-4-[5-methoxy-2-(methylamino)phenyl]quinazol in-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 "N-ethyl-4-[5-methoxy-2-(methylamino)phenyl]quinazolin-2-am ine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-ethyl-4-[5-methoxy-2-(methylamino)phenyl]quinazolin-2-am ine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl-[4-[5-methoxy-2-(methylamino)phenyl]quinazolin-2-yl] 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/C18H20N4O/c1-4-20-18-21-16-8-6-5-7-13(16)17(22-18 )14-11-12(23-3)9-10-15(14)19-2/h5-11,19H,4H2,1-3H3,(H,20,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VBLRAIQUAYTPON-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 { 38, 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 "308.16371127" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H20N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "308.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCNC1=NC2=CC=CC=C2C(=N1)C3=C(C=CC(=C3)OC)NC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCNC1=NC2=CC=CC=C2C(=N1)C3=C(C=CC(=C3)OC)NC" }, { 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 { 591, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "308.16371127" } }, count { heavy-atom 23, 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 } } }