PC-Compound ::= { id { id cid 69150168 }, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, element { o, o, n, n, n, n, c, c, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 18, 24, 20, 25, 7, 10, 12, 9, 15, 16, 10, 19, 13, 19, 8, 31, 32, 9, 33, 34, 35, 36, 11, 13, 14, 37, 38, 39, 17, 18, 40, 44, 45, 46, 41, 42, 43, 20, 47, 20, 21, 22, 48, 23, 49, 26, 27, 50, 51, 52, 53, 54, 55, 28, 56, 29, 57, 30, 58, 30, 59, 60 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 21, ltop 19, lbottom 48, right 22, rtop 23, rbottom 49, parity any, type planar } }, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 98602, 10, -4 }, { 98602, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80901, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 80901, 10, -4 }, { 89962, 10, -4 }, { 54641, 10, -4 }, { 89962, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 107282, 10, -4 }, { 98564, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 68862, 10, -4 }, { 77331, 10, -4 }, { 75062, 10, -4 }, { 80829, 10, -4 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 }, { 3422, 10, -3 }, { 31951, 10, -4 }, { 4042, 10, -3 }, { 80829, 10, -4 }, { 40611, 10, -4 }, { 5135, 10, -3 }, { 110361, 10, -4 }, { 112663, 10, -4 }, { 104203, 10, -4 }, { 104764, 10, -4 }, { 9854, 10, -3 }, { 92364, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 } }, y { { -2742, 10, -4 }, { 17742, 10, -4 }, { -125, 10, -2 }, { -425, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { -175, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -175, 10, -2 }, { 125, 10, -2 }, { -2847, 10, -4 }, { -475, 10, -2 }, { -475, 10, -2 }, { 17847, 10, -4 }, { 2292, 10, -4 }, { 125, 10, -2 }, { 12708, 10, -4 }, { 175, 10, -2 }, { 275, 10, -2 }, { 325, 10, -2 }, { 2225, 10, -4 }, { 27741, 10, -4 }, { 275, 10, -2 }, { 425, 10, -2 }, { 325, 10, -2 }, { 475, 10, -2 }, { 425, 10, -2 }, { -11674, 10, -4 }, { -18577, 10, -4 }, { -33326, 10, -4 }, { -26423, 10, -4 }, { -26674, 10, -4 }, { -33577, 10, -4 }, { -22869, 10, -4 }, { -206, 10, -2 }, { -12131, 10, -4 }, { -9046, 10, -4 }, { -52869, 10, -4 }, { -506, 10, -2 }, { -42131, 10, -4 }, { -42131, 10, -4 }, { -506, 10, -2 }, { -52869, 10, -4 }, { 24046, 10, -4 }, { 144, 10, -2 }, { 306, 10, -2 }, { -3156, 10, -4 }, { 5304, 10, -4 }, { 7606, 10, -4 }, { 27765, 10, -4 }, { 33941, 10, -4 }, { 27718, 10, -4 }, { 213, 10, -2 }, { 456, 10, -2 }, { 294, 10, -2 }, { 537, 10, -2 }, { 456, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 10, 11, 11, 13, 14, 17, 18, 21, 23, 23, 26, 27, 28, 29 }, aid2 { 10, 19, 13, 19, 11, 13, 14, 17, 18, 20, 20, 22, 26, 27, 28, 29, 30, 30 } } } } } }, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 523, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07BB0000000000000000000000000000000000000003C6080 000000000000B1F400001E00000000000C0CC19F0633F6F7081400A003266264008288292122A0 0998203EEC988D2EA2C4F9DB84342A6EC01BCAE827B0D0130E2040010200024000408002040004 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N'-(6,7-dimethoxy-2-styryl-quinazolin-4-yl)-N,N,N '-trimethyl-propane-1,3-diamine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N'-[6,7-dimethoxy-2-(2-phenylethenyl)-4-quinazolinyl]-N,N,N '-trimethylpropane-1,3-diamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N'-[6,7-dimethoxy-2-(2-phenylethenyl)quinazolin-4-yl]-N,N,N '-trimethylpropane-1,3-diamine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N'-[6,7-dimethoxy-2-(2-phenylethenyl)quinazolin-4-yl]-N,N,N '-trimethyl-propane-1,3-diamine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(6,7-dimethoxy-2-styryl-quinazolin-4-yl)-[3-(dimethylamino)p ropyl]-methyl-amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C24H30N4O2/c1-27(2)14-9-15-28(3)24-19-16-21(29-4)22 (30-5)17-20(19)25-23(26-24)13-12-18-10-7-6-8-11-18/h6-8,10-13,16-17H,9,14-15H2 ,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "IBHMQWMPFWMAQZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 46, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 406236876, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C24H30N4O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4065206, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CN(C)CCCN(C)C1=NC(=NC2=CC(=C(C=C21)OC)OC)C=CC3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CN(C)CCCN(C)C1=NC(=NC2=CC(=C(C=C21)OC)OC)C=CC3=CC=CC=C3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 507, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 406236876, 10, -6 } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } }