PC-Compound ::= { id { id cid 68509908 }, 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 }, 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, 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 } }, 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, 12, 13, 13, 14, 14, 16, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 31, 25, 22, 29, 23, 30, 13, 14, 15, 10, 16, 41, 15, 17, 15, 18, 18, 24, 47, 11, 12, 32, 14, 35, 36, 13, 33, 34, 37, 38, 39, 40, 42, 43, 44, 19, 20, 19, 21, 22, 45, 23, 46, 23, 25, 26, 27, 28, 48, 31, 49, 31, 50, 51, 52, 53, 54, 55, 56 }, 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, single, single, single, double, single, double, single, single, single, single, double, double, single, single, double, single, double, 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, 55, 56 }, conformers { { x { { 3403, 10, -3 }, { 5135, 10, -3 }, { 103972, 10, -4 }, { 103972, 10, -4 }, { 5135, 10, -3 }, { 25369, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 8627, 10, -3 }, { 8627, 10, -3 }, { 95331, 10, -4 }, { 95331, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 103933, 10, -4 }, { 112651, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 46675, 10, -4 }, { 38705, 10, -4 }, { 27924, 10, -4 }, { 31909, 10, -4 }, { 57456, 10, -4 }, { 53471, 10, -4 }, { 38705, 10, -4 }, { 46675, 10, -4 }, { 2, 10, 0 }, { 31569, 10, -4 }, { 25369, 10, -4 }, { 19169, 10, -4 }, { 86199, 10, -4 }, { 86199, 10, -4 }, { 7404, 10, -3 }, { 6538, 10, -3 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 110133, 10, -4 }, { 103909, 10, -4 }, { 97733, 10, -4 }, { 115731, 10, -4 }, { 118033, 10, -4 }, { 109572, 10, -4 } }, y { { -375, 10, -2 }, { -75, 10, -2 }, { 12741, 10, -4 }, { -7742, 10, -4 }, { 125, 10, -2 }, { 275, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { 225, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { 225, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { 375, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { -25, 10, -2 }, { 12847, 10, -4 }, { -7847, 10, -4 }, { 7708, 10, -4 }, { -2708, 10, -4 }, { -225, 10, -2 }, { -175, 10, -2 }, { -325, 10, -2 }, { -225, 10, -2 }, { -375, 10, -2 }, { 22741, 10, -4 }, { -2775, 10, -4 }, { -325, 10, -2 }, { 287, 10, -2 }, { 3225, 10, -3 }, { 3225, 10, -3 }, { 13577, 10, -4 }, { 6674, 10, -4 }, { 21423, 10, -4 }, { 28326, 10, -4 }, { 2751, 10, -4 }, { 2751, 10, -4 }, { 244, 10, -2 }, { 375, 10, -2 }, { 437, 10, -2 }, { 375, 10, -2 }, { 19046, 10, -4 }, { -14046, 10, -4 }, { -206, 10, -2 }, { -356, 10, -2 }, { -194, 10, -2 }, { -437, 10, -2 }, { 22765, 10, -4 }, { 28941, 10, -4 }, { 22718, 10, -4 }, { -8156, 10, -4 }, { 304, 10, -4 }, { 2606, 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, 17, 17, 18, 19, 20, 21, 22, 24, 24, 25, 26, 27, 28 }, aid2 { 15, 17, 15, 18, 19, 20, 19, 21, 22, 23, 23, 25, 26, 27, 28, 31, 31 } } } } } }, 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 { 57, 10, 1 } }, { 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 8 }, { 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 2 }, { 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 6 }, { 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 '00000371E07BB1000400000000000000000000000000000000003C7881 000000000000B1F400001F02100000000C2EC19E2E33F6F7C81400A003266264008288292127A0 0998A03EEE988D2EE2C5FBDB84342A6ED01BCAE827B0D0130E2040410200024000408082040004 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-(4-chloro-2-fluoro-phenyl)-6,7-dimethoxy-2-[4-(methylamino )-1-piperidyl]quinazolin-4-amine" }, { 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-(4-chloro-2-fluorophenyl)-6,7-dimethoxy-2-[4-(methylamino) -1-piperidinyl]-4-quinazolinamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-(4-chloro-2-fluorophenyl)-6,7-dimethoxy-2-[4-(methylamino) piperidin-1-yl]quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-(4-chloranyl-2-fluoranyl-phenyl)-6,7-dimethoxy-2-[4-(methy lamino)piperidin-1-yl]quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[1-[4-(4-chloro-2-fluoro-anilino)-6,7-dimethoxy-quinazolin-2 -yl]-4-piperidyl]-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/C22H25ClFN5O2/c1-25-14-6-8-29(9-7-14)22-27-18-12-20 (31-3)19(30-2)11-15(18)21(28-22)26-17-5-4-13(23)10-16(17)24/h4-5,10-12,14,25H, 6-9H2,1-3H3,(H,26,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "UGAUKGKPTQOPGD-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 { 47, 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 { 445168081, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C22H25ClFN5O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 445917603, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CNC1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4=C(C=C(C=C4)Cl)F)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CNC1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4=C(C=C(C=C4)Cl)F)OC)OC" }, { 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 { 715, 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 { 445168081, 10, -6 } } }, count { heavy-atom 31, 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 } }