PC-Compound ::= { id { id cid 56698822 }, 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 }, element { cl, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 54, 14, 28, 8, 9, 12, 10, 11, 13, 13, 16, 13, 17, 16, 26, 27, 10, 31, 32, 11, 29, 30, 35, 36, 33, 34, 14, 15, 19, 20, 37, 18, 18, 23, 22, 21, 38, 21, 39, 40, 24, 41, 25, 42, 25, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, order { single, 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, double, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 44004, 10, -4 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 48671, 10, -4 }, { 57331, 10, -4 }, { 65991, 10, -4 }, { 65991, 10, -4 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 57331, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 65991, 10, -4 }, { 74651, 10, -4 }, { 74651, 10, -4 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 83591, 10, -4 }, { 83591, 10, -4 }, { 92652, 10, -4 }, { 92652, 10, -4 }, { 57331, 10, -4 }, { 74651, 10, -4 }, { 3135, 10, -3 }, { 25244, 10, -4 }, { 2923, 10, -3 }, { 43996, 10, -4 }, { 36025, 10, -4 }, { 36025, 10, -4 }, { 43996, 10, -4 }, { 54776, 10, -4 }, { 50791, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { 83519, 10, -4 }, { 83519, 10, -4 }, { 98009, 10, -4 }, { 98009, 10, -4 }, { 54231, 10, -4 }, { 51962, 10, -4 }, { 60431, 10, -4 }, { 71551, 10, -4 }, { 80021, 10, -4 }, { 77751, 10, -4 }, { 3755, 10, -3 }, { 3135, 10, -3 }, { 2515, 10, -3 }, { 54004, 10, -4 } }, y { { 0, 10, 0 }, { 95543, 10, -4 }, { 75543, 10, -4 }, { 65543, 10, -4 }, { 50543, 10, -4 }, { 65543, 10, -4 }, { 35543, 10, -4 }, { 80543, 10, -4 }, { 65543, 10, -4 }, { 75543, 10, -4 }, { 60543, 10, -4 }, { 80543, 10, -4 }, { 60543, 10, -4 }, { 90543, 10, -4 }, { 75543, 10, -4 }, { 45543, 10, -4 }, { 60543, 10, -4 }, { 50543, 10, -4 }, { 95543, 10, -4 }, { 80543, 10, -4 }, { 90543, 10, -4 }, { 45196, 10, -4 }, { 65889, 10, -4 }, { 50335, 10, -4 }, { 60751, 10, -4 }, { 30543, 10, -4 }, { 30543, 10, -4 }, { 105543, 10, -4 }, { 66619, 10, -4 }, { 59717, 10, -4 }, { 85292, 10, -4 }, { 85292, 10, -4 }, { 55793, 10, -4 }, { 55793, 10, -4 }, { 74466, 10, -4 }, { 81369, 10, -4 }, { 69343, 10, -4 }, { 101743, 10, -4 }, { 77443, 10, -4 }, { 93643, 10, -4 }, { 38997, 10, -4 }, { 72089, 10, -4 }, { 47214, 10, -4 }, { 63872, 10, -4 }, { 35912, 10, -4 }, { 27443, 10, -4 }, { 25174, 10, -4 }, { 25174, 10, -4 }, { 27443, 10, -4 }, { 35912, 10, -4 }, { 105543, 10, -4 }, { 111743, 10, -4 }, { 105543, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 12, 12, 14, 15, 16, 17, 17, 18, 19, 20, 22, 23, 24 }, aid2 { 13, 16, 13, 17, 14, 15, 19, 20, 18, 18, 23, 22, 21, 21, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, 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 { 468, 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 1 }, { 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 4 }, { 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 '00000371E07BA0000400000000000000000000000000000000003C7881 000000000000B1F400001E00000000000C0CC19E0633F6F7081400A003266264008288292122A0 0998203F6C988E6EA2C4F9DB9534286CC013D8E82790C0000E0000000000021000000000000004 2000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[4-(2-methoxyphenyl)piperazin-1-yl]-N,N-dimethyl-quinazoli n-4-amine;hydrochloride" }, { 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 "2-[4-(2-methoxyphenyl)-1-piperazinyl]-N,N-dimethyl-4-quinazo linamine;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[4-(2-methoxyphenyl)piperazin-1-yl]-N,N-dimethylquinazolin -4-amine;hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[4-(2-methoxyphenyl)piperazin-1-yl]-N,N-dimethyl-quinazoli n-4-amine;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[2-[4-(2-methoxyphenyl)piperazino]quinazolin-4-yl]-dimethyl- amine;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C21H25N5O.ClH/c1-24(2)20-16-8-4-5-9-17(16)22-21(23- 20)26-14-12-25(13-15-26)18-10-6-7-11-19(18)27-3;/h4-11H,12-15H2,1-3H3;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "XSIBUJYCPUJYOT-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 399182588, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C21H26ClN5O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 39991704, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CN(C)C1=NC(=NC2=CC=CC=C21)N3CCN(CC3)C4=CC=CC=C4OC.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CN(C)C1=NC(=NC2=CC=CC=C21)N3CCN(CC3)C4=CC=CC=C4OC.Cl" }, { 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 { 447, 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 { 399182588, 10, -6 } } }, count { heavy-atom 28, 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 2, tautomers 1 } }