PC-Compound ::= { id { id cid 70133837 }, 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 }, element { cl, cl, cl, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 25, 27, 27, 28, 29, 29, 29, 30, 30, 31, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 31, 66, 67, 19, 20, 21, 29, 32, 35, 12, 13, 16, 14, 15, 18, 24, 28, 26, 27, 55, 26, 28, 14, 36, 37, 15, 38, 39, 42, 43, 40, 41, 17, 44, 45, 19, 46, 47, 48, 49, 50, 51, 52, 21, 22, 25, 24, 53, 24, 25, 26, 54, 30, 31, 56, 57, 58, 59, 32, 60, 33, 34, 34, 61, 62, 63, 64, 65 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 83244, 10, -4 }, { 61024, 10, -4 }, { 61024, 10, -4 }, { 48671, 10, -4 }, { 48671, 10, -4 }, { 118114, 10, -4 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 83591, 10, -4 }, { 83475, 10, -4 }, { 92652, 10, -4 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 5369, 10, -4 }, { 48671, 10, -4 }, { 57331, 10, -4 }, { 57331, 10, -4 }, { 65991, 10, -4 }, { 74651, 10, -4 }, { 74651, 10, -4 }, { 65991, 10, -4 }, { 83591, 10, -4 }, { 92077, 10, -4 }, { 92652, 10, -4 }, { 48671, 10, -4 }, { 100795, 10, -4 }, { 91961, 10, -4 }, { 109396, 10, -4 }, { 100563, 10, -4 }, { 109281, 10, -4 }, { 126716, 10, -4 }, { 37456, 10, -4 }, { 33471, 10, -4 }, { 18705, 10, -4 }, { 26675, 10, -4 }, { 7924, 10, -4 }, { 11909, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 46116, 10, -4 }, { 42131, 10, -4 }, { 33905, 10, -4 }, { 3789, 10, -3 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 54776, 10, -4 }, { 50791, 10, -4 }, { 65991, 10, -4 }, { 65991, 10, -4 }, { 7807, 10, -3 }, { 98009, 10, -4 }, { 42471, 10, -4 }, { 48671, 10, -4 }, { 54871, 10, -4 }, { 100866, 10, -4 }, { 100492, 10, -4 }, { 114614, 10, -4 }, { 123554, 10, -4 }, { 132049, 10, -4 }, { 129878, 10, -4 }, { 71024, 10, -4 }, { 71024, 10, -4 } }, y { { 64, 10, -2 }, { 127229, 10, -4 }, { 152374, 10, -4 }, { 56744, 10, -4 }, { 36744, 10, -4 }, { 25998, 10, -4 }, { 86744, 10, -4 }, { 96744, 10, -4 }, { 57091, 10, -4 }, { 26398, 10, -4 }, { 41536, 10, -4 }, { 96744, 10, -4 }, { 81744, 10, -4 }, { 101744, 10, -4 }, { 86744, 10, -4 }, { 81744, 10, -4 }, { 71744, 10, -4 }, { 101744, 10, -4 }, { 66744, 10, -4 }, { 51744, 10, -4 }, { 41744, 10, -4 }, { 56744, 10, -4 }, { 41744, 10, -4 }, { 51744, 10, -4 }, { 36744, 10, -4 }, { 36398, 10, -4 }, { 21299, 10, -4 }, { 51953, 10, -4 }, { 26745, 10, -4 }, { 26198, 10, -4 }, { 11299, 10, -4 }, { 21098, 10, -4 }, { 62, 10, -2 }, { 11099, 10, -4 }, { 20898, 10, -4 }, { 95668, 10, -4 }, { 102571, 10, -4 }, { 76995, 10, -4 }, { 76995, 10, -4 }, { 87821, 10, -4 }, { 80918, 10, -4 }, { 106494, 10, -4 }, { 106494, 10, -4 }, { 80668, 10, -4 }, { 87571, 10, -4 }, { 72821, 10, -4 }, { 65918, 10, -4 }, { 107114, 10, -4 }, { 104844, 10, -4 }, { 96375, 10, -4 }, { 65668, 10, -4 }, { 72571, 10, -4 }, { 62944, 10, -4 }, { 30544, 10, -4 }, { 23361, 10, -4 }, { 55073, 10, -4 }, { 26745, 10, -4 }, { 20544, 10, -4 }, { 26745, 10, -4 }, { 32398, 10, -4 }, { 0, 10, 0 }, { 7937, 10, -4 }, { 15565, 10, -4 }, { 17736, 10, -4 }, { 26231, 10, -4 }, { 127229, 10, -4 }, { 152374, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 11, 11, 20, 20, 21, 22, 23, 23, 23, 27, 27, 30, 31, 32, 33 }, aid2 { 24, 28, 26, 28, 21, 22, 25, 24, 24, 25, 26, 30, 31, 32, 33, 34, 34 } } } } } }, 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 { 582, 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 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 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 '00000371F07BB0000600000000000000000000000000000000003C7881 000000000000B1F400001E02100000000C0EE19E2637F6F7C81400A003266364008288293127A0 09D8203EEE988D6EE2C5FBDBD63C2AEED01BCAE827B0D0130E206001020002401040C002040004 8020000000000000'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-(2-chloro-5-methoxy-phenyl)-6-methoxy-7-[3-(4-methylpipera zin-1-yl)propoxy]quinazolin-4-amine;dihydrochloride" }, { 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-(2-chloro-5-methoxyphenyl)-6-methoxy-7-[3-(4-methyl-1-pipe razinyl)propoxy]-4-quinazolinamine;dihydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-(2-chloro-5-methoxyphenyl)-6-methoxy-7-[3-(4-methylpiperaz in-1-yl)propoxy]quinazolin-4-amine;dihydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-(2-chloranyl-5-methoxy-phenyl)-6-methoxy-7-[3-(4-methylpip erazin-1-yl)propoxy]quinazolin-4-amine;dihydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2-chloro-5-methoxy-phenyl)-[6-methoxy-7-[3-(4-methylpiperaz ino)propoxy]quinazolin-4-yl]amine;dihydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C24H30ClN5O3.2ClH/c1-29-8-10-30(11-9-29)7-4-12-33-2 3-15-20-18(14-22(23)32-3)24(27-16-26-20)28-21-13-17(31-2)5-6-19(21)25;;/h5-6,1 3-16H,4,7-12H2,1-3H3,(H,26,27,28);2*1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "CDTWWWYZLKJYFA-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 { 543157073, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C24H32Cl3N5O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 54490158, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=CC(=C4)OC)Cl)OC .Cl.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=CC(=C4)OC)Cl)OC .Cl.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 { 72, 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 { 543157073, 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 3, tautomers 3 } }