PC-Compound ::= { id { id cid 56460684 }, 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 { cl, f, 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, c, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 18, 19, 26, 29, 27, 30, 10, 11, 14, 12, 13, 15, 15, 17, 15, 21, 21, 46, 47, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 16, 39, 40, 18, 19, 20, 22, 24, 25, 21, 23, 26, 41, 27, 42, 28, 43, 28, 44, 27, 45, 48, 49, 50, 51, 52, 53 }, order { single, 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, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 2866, 10, -3 }, { 45981, 10, -4 }, { 124583, 10, -4 }, { 124583, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 106882, 10, -4 }, { 106882, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 115942, 10, -4 }, { 115942, 10, -4 }, { 2, 10, 0 }, { 124545, 10, -4 }, { 133263, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 10681, 10, -3 }, { 10681, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 83913, 10, -4 }, { 94651, 10, -4 }, { 130745, 10, -4 }, { 124521, 10, -4 }, { 118345, 10, -4 }, { 136342, 10, -4 }, { 138644, 10, -4 }, { 130183, 10, -4 } }, y { { 2905, 10, -3 }, { -95, 10, -3 }, { 4292, 10, -4 }, { -16192, 10, -4 }, { 1405, 10, -3 }, { 405, 10, -3 }, { 405, 10, -3 }, { -1095, 10, -3 }, { -2595, 10, -3 }, { 405, 10, -3 }, { 1905, 10, -3 }, { -95, 10, -3 }, { 1405, 10, -3 }, { 1905, 10, -3 }, { -95, 10, -3 }, { 1405, 10, -3 }, { -95, 10, -3 }, { 1905, 10, -3 }, { 405, 10, -3 }, { -1095, 10, -3 }, { -1595, 10, -3 }, { 4397, 10, -4 }, { -16297, 10, -4 }, { 1405, 10, -3 }, { -95, 10, -3 }, { -742, 10, -4 }, { -11158, 10, -4 }, { 405, 10, -3 }, { 14291, 10, -4 }, { -11225, 10, -4 }, { 5127, 10, -4 }, { -1776, 10, -4 }, { 238, 10, -2 }, { 238, 10, -2 }, { -5699, 10, -4 }, { -5699, 10, -4 }, { 12973, 10, -4 }, { 19876, 10, -4 }, { 238, 10, -2 }, { 238, 10, -2 }, { 10596, 10, -4 }, { -22496, 10, -4 }, { 1715, 10, -3 }, { -715, 10, -3 }, { 95, 10, -3 }, { -2905, 10, -3 }, { -2905, 10, -3 }, { 14315, 10, -4 }, { 20491, 10, -4 }, { 14268, 10, -4 }, { -16606, 10, -4 }, { -8146, 10, -4 }, { -5844, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 16, 16, 17, 17, 18, 19, 20, 20, 22, 23, 24, 25, 26 }, aid2 { 15, 17, 15, 21, 18, 19, 20, 22, 24, 25, 21, 23, 26, 27, 28, 28, 27 } } } } } }, 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 { 556, 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 8 }, { 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 5 }, { 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 '00000371E07BB1000400000000000000000000000000000000003C7881 000000000000B1F400001F02100000000C0EC19E2E33F6F7481400A003266264008288292127A0 0998203EEE988D6EA2C5FBDB94342A6EC01BCAE827B0D0130E2040010200034000408002040006 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-[(2-chloro-6-fluoro-phenyl)methyl]piperazin-1-yl]-6,7-d imethoxy-quinazolin-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-[(2-chloro-6-fluorophenyl)methyl]-1-piperazinyl]-6,7-di methoxy-4-quinazolinamine" }, { 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-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-6,7-di methoxyquinazolin-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-[(2-chloranyl-6-fluoranyl-phenyl)methyl]piperazin-1-yl] -6,7-dimethoxy-quinazolin-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-(2-chloro-6-fluoro-benzyl)piperazino]-6,7-dimethoxy-qu inazolin-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/C21H23ClFN5O2/c1-29-18-10-13-17(11-19(18)30-2)25-21 (26-20(13)24)28-8-6-27(7-9-28)12-14-15(22)4-3-5-16(14)23/h3-5,10-11H,6-9,12H2, 1-2H3,(H2,24,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "GIFSFXOHOYGCCY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 37, 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 { 431152431, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C21H23ClFN5O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 431891023, 10, -6 } }, { 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)CC4=C(C=CC=C4Cl)F)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)CC4=C(C=CC=C4Cl)F)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 { 431152431, 10, -6 } } }, count { heavy-atom 30, 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 } }