PC-Compound ::= { id { id cid 57825342 }, 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 }, element { 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, 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, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 25 }, aid2 { 23, 25, 13, 14, 15, 16, 17, 20, 12, 15, 12, 19, 7, 8, 12, 26, 9, 27, 28, 10, 29, 30, 11, 31, 32, 11, 33, 34, 35, 36, 17, 37, 38, 16, 39, 40, 18, 43, 44, 41, 42, 19, 21, 22, 45, 46, 47, 23, 48, 24, 49, 24, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, 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, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 89942, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 72241, 10, -4 }, { 72241, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 98622, 10, -4 }, { 3732, 10, -3 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 }, { 72169, 10, -4 }, { 72169, 10, -4 }, { 86659, 10, -4 }, { 101701, 10, -4 }, { 104003, 10, -4 }, { 95542, 10, -4 } }, y { { 2258, 10, -4 }, { -75, 10, -2 }, { -275, 10, -2 }, { 75, 10, -2 }, { 225, 10, -2 }, { 225, 10, -2 }, { 325, 10, -2 }, { 175, 10, -2 }, { 375, 10, -2 }, { 225, 10, -2 }, { 325, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { 75, 10, -2 }, { 175, 10, -2 }, { -375, 10, -2 }, { 2153, 10, -4 }, { 22847, 10, -4 }, { 7292, 10, -4 }, { 17708, 10, -4 }, { 7225, 10, -4 }, { 163, 10, -2 }, { 31423, 10, -4 }, { 38326, 10, -4 }, { 1275, 10, -3 }, { 1275, 10, -3 }, { 4225, 10, -3 }, { 4225, 10, -3 }, { 23577, 10, -4 }, { 16674, 10, -4 }, { 38326, 10, -4 }, { 31423, 10, -4 }, { -6674, 10, -4 }, { -13577, 10, -4 }, { -13577, 10, -4 }, { -6674, 10, -4 }, { -21423, 10, -4 }, { -28326, 10, -4 }, { -28326, 10, -4 }, { -21423, 10, -4 }, { -375, 10, -2 }, { -437, 10, -2 }, { -375, 10, -2 }, { -4046, 10, -4 }, { 29046, 10, -4 }, { 20829, 10, -4 }, { 1844, 10, -4 }, { 10304, 10, -4 }, { 12606, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 15, 18, 18, 19, 21, 22, 23 }, aid2 { 12, 15, 12, 19, 18, 19, 21, 22, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 42, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07BA0000000000000000000000000000000000000003C7881 000000000000B1F000001E00000000000D0CC19F0633F6F7081400A003266264008288292122A0 0998203E6C988C6EA2C4F9DB9434286CC013C8E827B0C0100E0040010000020000008002000004 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-cyclohexyl-6-methoxy-4-(4-methylpiperazin-1-yl)quinazoline" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-cyclohexyl-6-methoxy-4-(4-methyl-1-piperazinyl)quinazoline" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-cyclohexyl-6-methoxy-4-(4-methylpiperazin-1-yl)quinazoline" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-cyclohexyl-6-methoxy-4-(4-methylpiperazin-1-yl)quinazoline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-cyclohexyl-6-methoxy-4-(4-methylpiperazino)quinazoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C20H28N4O/c1-23-10-12-24(13-11-23)20-17-14-16(25-2) 8-9-18(17)21-19(22-20)15-6-4-3-5-7-15/h8-9,14-15H,3-7,10-13H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "JXAGOEIZFCPKRL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 340226312, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C20H28N4O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 34046252, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CN1CCN(CC1)C2=NC(=NC3=C2C=C(C=C3)OC)C4CCCCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CN1CCN(CC1)C2=NC(=NC3=C2C=C(C=C3)OC)C4CCCCC4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 415, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 340226312, 10, -6 } } }, count { heavy-atom 25, 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 } }