PC-Compound ::= { id { id cid 69689654 }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, element { o, o, n, n, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 20, 21, 21, 22, 22, 23, 25, 25, 25, 26, 26, 26, 27, 27, 28, 29, 30, 30, 31, 31, 32, 34, 34, 34, 35, 35, 35 }, aid2 { 32, 34, 33, 35, 14, 15, 19, 13, 20, 46, 19, 54, 55, 19, 25, 24, 27, 24, 28, 28, 63, 64, 11, 12, 13, 16, 14, 38, 39, 15, 36, 37, 40, 41, 44, 45, 42, 43, 17, 18, 21, 47, 22, 48, 24, 49, 50, 23, 51, 23, 52, 53, 26, 56, 57, 58, 59, 60, 29, 30, 29, 31, 32, 61, 33, 62, 33, 65, 66, 67, 68, 69, 70 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 126703, 10, -4 }, { 126703, 10, -4 }, { 381, 10, -2 }, { 6542, 10, -3 }, { 231, 10, -2 }, { 381, 10, -2 }, { 91401, 10, -4 }, { 82741, 10, -4 }, { 91401, 10, -4 }, { 481, 10, -2 }, { 381, 10, -2 }, { 531, 10, -2 }, { 5676, 10, -3 }, { 331, 10, -2 }, { 481, 10, -2 }, { 481, 10, -2 }, { 5676, 10, -3 }, { 3944, 10, -3 }, { 331, 10, -2 }, { 74081, 10, -4 }, { 5676, 10, -3 }, { 3944, 10, -3 }, { 481, 10, -2 }, { 82741, 10, -4 }, { 331, 10, -2 }, { 381, 10, -2 }, { 100062, 10, -4 }, { 91401, 10, -4 }, { 100062, 10, -4 }, { 109001, 10, -4 }, { 109001, 10, -4 }, { 118062, 10, -4 }, { 118062, 10, -4 }, { 126664, 10, -4 }, { 126664, 10, -4 }, { 5785, 10, -3 }, { 5785, 10, -3 }, { 39177, 10, -4 }, { 32274, 10, -4 }, { 60746, 10, -4 }, { 52775, 10, -4 }, { 47023, 10, -4 }, { 53926, 10, -4 }, { 2835, 10, -3 }, { 2835, 10, -3 }, { 6542, 10, -3 }, { 6213, 10, -3 }, { 3407, 10, -3 }, { 78066, 10, -4 }, { 70096, 10, -4 }, { 6213, 10, -3 }, { 3407, 10, -3 }, { 481, 10, -2 }, { 2, 10, 0 }, { 2, 10, 0 }, { 2835, 10, -3 }, { 2835, 10, -3 }, { 32731, 10, -4 }, { 412, 10, -2 }, { 43469, 10, -4 }, { 108929, 10, -4 }, { 108929, 10, -4 }, { 86032, 10, -4 }, { 96771, 10, -4 }, { 132864, 10, -4 }, { 12664, 10, -3 }, { 120464, 10, -4 }, { 120464, 10, -4 }, { 12664, 10, -3 }, { 132864, 10, -4 } }, y { { 16222, 10, -4 }, { -4261, 10, -4 }, { -634, 10, -3 }, { 10981, 10, -4 }, { -15, 10, -1 }, { -2366, 10, -3 }, { 15981, 10, -4 }, { 981, 10, -4 }, { -14019, 10, -4 }, { 10981, 10, -4 }, { 10981, 10, -4 }, { 2321, 10, -4 }, { 15981, 10, -4 }, { 2321, 10, -4 }, { -634, 10, -3 }, { 20981, 10, -4 }, { 25981, 10, -4 }, { 25981, 10, -4 }, { -15, 10, -1 }, { 15981, 10, -4 }, { 35981, 10, -4 }, { 35981, 10, -4 }, { 40981, 10, -4 }, { 10981, 10, -4 }, { -3232, 10, -3 }, { -40981, 10, -4 }, { 10981, 10, -4 }, { -4019, 10, -4 }, { 981, 10, -4 }, { 16327, 10, -4 }, { -4366, 10, -4 }, { 11189, 10, -4 }, { 773, 10, -4 }, { 26222, 10, -4 }, { -14261, 10, -4 }, { -1665, 10, -4 }, { 6306, 10, -4 }, { 17087, 10, -4 }, { 13101, 10, -4 }, { 2073, 10, -3 }, { 2073, 10, -3 }, { -12446, 10, -4 }, { -846, 10, -3 }, { 6306, 10, -4 }, { -1665, 10, -4 }, { 4781, 10, -4 }, { 22881, 10, -4 }, { 22881, 10, -4 }, { 2073, 10, -3 }, { 2073, 10, -3 }, { 39081, 10, -4 }, { 39081, 10, -4 }, { 47181, 10, -4 }, { -20369, 10, -4 }, { -9631, 10, -4 }, { -28335, 10, -4 }, { -36306, 10, -4 }, { -44081, 10, -4 }, { -4635, 10, -3 }, { -37881, 10, -4 }, { 22527, 10, -4 }, { -10565, 10, -4 }, { -17119, 10, -4 }, { -17119, 10, -4 }, { 26246, 10, -4 }, { 32422, 10, -4 }, { 26198, 10, -4 }, { -14237, 10, -4 }, { -20461, 10, -4 }, { -14285, 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, 18, 21, 22, 27, 27, 28, 29, 30, 31, 32 }, aid2 { 24, 27, 24, 28, 17, 18, 21, 22, 23, 23, 29, 30, 29, 31, 32, 33, 33 } } } } } }, 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 { 679, 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 7 }, { 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 3 }, { 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 9 }, { 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 '00000371F07BB0000000000000000000000000000000000000003C7881 000000000000B1F400001E00100000000E0CC19F0633F6F7C81400A003266264008288292122A0 0998A03EEC988D6EA2C4F9DB94342A6EC01BCAE827B0D0D30FA040010200024000408002040004 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 "4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)methylamino]methy l]-N'-ethyl-4-phenyl-piperidine-1-carboxamidine" }, { 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 "4-[[(4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino]methyl ]-N'-ethyl-4-phenyl-1-piperidinecarboximidamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)methylamino]methyl ]-N'-ethyl-4-phenylpiperidine-1-carboximidamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-[[(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)methylamino]meth yl]-N'-ethyl-4-phenyl-piperidine-1-carboximidamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)methylamino]methy l]-N'-ethyl-4-phenyl-piperidine-1-carboxamidine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C26H35N7O2/c1-4-30-25(28)33-12-10-26(11-13-33,18-8- 6-5-7-9-18)17-29-16-23-31-20-15-22(35-3)21(34-2)14-19(20)24(27)32-23/h5-9,14-1 5,29H,4,10-13,16-17H2,1-3H3,(H2,28,30)(H2,27,31,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "VEWQMBIHVHZDAD-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 { 22, 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 { 477285223, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C26H35N7O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4776018, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCN=C(N)N1CCC(CC1)(CNCC2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)C4=CC=C C=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCN=C(N)N1CCC(CC1)(CNCC2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)C4=CC=C C=C4" }, { 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 { 124, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 477285223, 10, -6 } } }, count { heavy-atom 35, 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 26 } }