PC-Compound ::= { id { id cid 56460042 }, 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 }, element { cl, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 20, 21, 21, 22, 22, 23, 23, 24, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 20, 25, 27, 26, 28, 9, 10, 13, 11, 12, 14, 14, 17, 14, 19, 19, 43, 44, 12, 31, 32, 11, 29, 30, 33, 34, 35, 36, 15, 16, 20, 37, 21, 38, 18, 22, 19, 23, 24, 24, 39, 25, 40, 26, 41, 42, 26, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, 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 }, conformers { { x { { 2866, 10, -3 }, { 115923, 10, -4 }, { 115923, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 98222, 10, -4 }, { 98222, 10, -4 }, { 2, 10, 0 }, { 107282, 10, -4 }, { 107282, 10, -4 }, { 115884, 10, -4 }, { 124602, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 9815, 10, -3 }, { 9815, 10, -3 }, { 14631, 10, -4 }, { 75252, 10, -4 }, { 85991, 10, -4 }, { 122084, 10, -4 }, { 115861, 10, -4 }, { 109685, 10, -4 }, { 127682, 10, -4 }, { 129984, 10, -4 }, { 121523, 10, -4 } }, y { { 3655, 10, -3 }, { -3209, 10, -4 }, { -23692, 10, -4 }, { 655, 10, -3 }, { -345, 10, -3 }, { -345, 10, -3 }, { -1845, 10, -3 }, { -3345, 10, -3 }, { -345, 10, -3 }, { 1155, 10, -3 }, { 655, 10, -3 }, { -845, 10, -3 }, { 1155, 10, -3 }, { -845, 10, -3 }, { 2155, 10, -3 }, { 655, 10, -3 }, { -845, 10, -3 }, { -1845, 10, -3 }, { -2345, 10, -3 }, { 2655, 10, -3 }, { 1155, 10, -3 }, { -3103, 10, -4 }, { -23797, 10, -4 }, { 2155, 10, -3 }, { -8242, 10, -4 }, { -18658, 10, -4 }, { 6791, 10, -4 }, { -18725, 10, -4 }, { 163, 10, -2 }, { 163, 10, -2 }, { -2373, 10, -4 }, { -9276, 10, -4 }, { 5473, 10, -4 }, { 12376, 10, -4 }, { -132, 10, -2 }, { -132, 10, -2 }, { 2465, 10, -3 }, { 35, 10, -3 }, { 845, 10, -3 }, { 3096, 10, -4 }, { -29996, 10, -4 }, { 2465, 10, -3 }, { -3655, 10, -3 }, { -3655, 10, -3 }, { 6815, 10, -4 }, { 12991, 10, -4 }, { 6768, 10, -4 }, { -24106, 10, -4 }, { -15646, 10, -4 }, { -13344, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 13, 13, 15, 16, 17, 17, 18, 18, 20, 21, 22, 23, 25 }, aid2 { 14, 17, 14, 19, 15, 16, 20, 21, 18, 22, 19, 23, 24, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 507, 10, 0 } }, { 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 7 }, { 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 1 }, { 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 4 }, { 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 '00000371E07BB0000400000000000000000000000000000000003C7881 000000000000B1F400001E02100000000C0EC19E2633F6F7481400A003266264008288292127A0 0998203EEE988D6EA2C5FBDB94342A6EC01BCAE827B0D0130E2040010202024000408002040404 8000000000000000'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-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-quinazoli n-4-amine" }, { 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-[4-(3-chlorophenyl)-1-piperazinyl]-6,7-dimethoxy-4-quinazo linamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxyquinazolin -4-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-quinazoli n-4-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "[2-[4-(3-chlorophenyl)piperazino]-6,7-dimethoxy-quinazolin-4 -yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C20H22ClN5O2/c1-27-17-11-15-16(12-18(17)28-2)23-20( 24-19(15)22)26-8-6-25(7-9-26)14-5-3-4-13(21)10-14/h3-5,10-12H,6-9H2,1-2H3,(H2, 22,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "QJFIGFZVFRNINE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 39, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 399146203, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C20H22ClN5O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 39987398, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C4=CC(=CC=C4)Cl)N)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C4=CC(=CC=C4)Cl)N)OC" }, { 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 { 767, 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 { 399146203, 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 1, tautomers 3 } }