PC-Compounds ::= { { id { id cid 70138678 }, 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 }, element { cl, cl, o, o, o, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 23, 24, 24, 25, 25, 25, 26, 26, 27, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 27, 57, 15, 16, 17, 25, 28, 31, 13, 14, 43, 19, 23, 22, 24, 46, 22, 23, 11, 12, 15, 32, 13, 33, 34, 14, 35, 36, 37, 38, 39, 40, 41, 42, 17, 18, 21, 19, 44, 20, 21, 22, 45, 47, 26, 27, 48, 49, 50, 28, 51, 29, 30, 30, 52, 53, 54, 55, 56 }, order { 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, double, single, single, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 6666, 10, -3 }, { 52732, 10, -4 }, { 32087, 10, -4 }, { 32087, 10, -4 }, { 10153, 10, -3 }, { 6106, 10, -4 }, { 67007, 10, -4 }, { 66891, 10, -4 }, { 76067, 10, -4 }, { 23426, 10, -4 }, { 23426, 10, -4 }, { 14766, 10, -4 }, { 14766, 10, -4 }, { 6106, 10, -4 }, { 32087, 10, -4 }, { 40747, 10, -4 }, { 40747, 10, -4 }, { 49407, 10, -4 }, { 58067, 10, -4 }, { 58067, 10, -4 }, { 49407, 10, -4 }, { 67007, 10, -4 }, { 76067, 10, -4 }, { 75493, 10, -4 }, { 32087, 10, -4 }, { 8421, 10, -3 }, { 75377, 10, -4 }, { 92812, 10, -4 }, { 83979, 10, -4 }, { 92697, 10, -4 }, { 110132, 10, -4 }, { 23426, 10, -4 }, { 29532, 10, -4 }, { 25547, 10, -4 }, { 10781, 10, -4 }, { 18751, 10, -4 }, { 18751, 10, -4 }, { 10781, 10, -4 }, { 0, 10, 0 }, { 3985, 10, -4 }, { 38192, 10, -4 }, { 34207, 10, -4 }, { 736, 10, -4 }, { 49407, 10, -4 }, { 49407, 10, -4 }, { 61486, 10, -4 }, { 81425, 10, -4 }, { 25887, 10, -4 }, { 32087, 10, -4 }, { 38287, 10, -4 }, { 84282, 10, -4 }, { 83908, 10, -4 }, { 9803, 10, -3 }, { 10697, 10, -3 }, { 115465, 10, -4 }, { 113294, 10, -4 }, { 62732, 10, -4 } }, y { { 64, 10, -2 }, { 11162, 10, -3 }, { 56744, 10, -4 }, { 36744, 10, -4 }, { 25998, 10, -4 }, { 81744, 10, -4 }, { 57091, 10, -4 }, { 26398, 10, -4 }, { 41536, 10, -4 }, { 71744, 10, -4 }, { 81744, 10, -4 }, { 66744, 10, -4 }, { 86744, 10, -4 }, { 71744, 10, -4 }, { 66744, 10, -4 }, { 51744, 10, -4 }, { 41744, 10, -4 }, { 56744, 10, -4 }, { 51744, 10, -4 }, { 41744, 10, -4 }, { 36744, 10, -4 }, { 36398, 10, -4 }, { 51953, 10, -4 }, { 21299, 10, -4 }, { 26745, 10, -4 }, { 26198, 10, -4 }, { 11299, 10, -4 }, { 21098, 10, -4 }, { 62, 10, -2 }, { 11099, 10, -4 }, { 20898, 10, -4 }, { 65544, 10, -4 }, { 80668, 10, -4 }, { 87571, 10, -4 }, { 61995, 10, -4 }, { 61995, 10, -4 }, { 91494, 10, -4 }, { 91494, 10, -4 }, { 72821, 10, -4 }, { 65918, 10, -4 }, { 65668, 10, -4 }, { 72571, 10, -4 }, { 84844, 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 }, { 11162, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 9, 16, 16, 17, 18, 19, 20, 20, 24, 24, 26, 27, 28, 29 }, aid2 { 19, 23, 22, 23, 17, 18, 21, 19, 20, 21, 22, 26, 27, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 525, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07BB0000600000000000000000000000000000000003C78 81000000000000B1F400001E02100000000D0EE19E2637F6F6C81400A003266364008288293127 A009D8A03EEE988D2EE2C5FBDBC63C2AEED01BCAE827B0D0130E206001020002401040C0020400 048020000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(2-chloro-5-methoxy-phenyl)-6-methoxy-7-(4-piperidylmeth oxy)quinazolin-4-amine;hydrochloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(2-chloro-5-methoxyphenyl)-6-methoxy-7-(4-piperidinylmet hoxy)-4-quinazolinamine;hydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(2-chloro-5-methoxyphenyl)-6-methoxy-7-(piperidin -4-ylmethoxy)quinazolin-4-amine;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(2-chloro-5-methoxyphenyl)-6-methoxy-7-(piperidin-4-ylme thoxy)quinazolin-4-amine;hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(2-chloranyl-5-methoxy-phenyl)-6-methoxy-7-(piperidin-4- ylmethoxy)quinazolin-4-amine;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2-chloro-5-methoxy-phenyl)-[6-methoxy-7-(4-piperidylmetho xy)quinazolin-4-yl]amine;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H25ClN4O3.ClH/c1-28-15-3-4-17(23)19(9-15)27-22 -16-10-20(29-2)21(11-18(16)25-13-26-22)30-12-14-5-7-24-8-6-14;/h3-4,9-11,13-14 ,24H,5-8,12H2,1-2H3,(H,25,26,27);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AGKISMWSBVBCCA-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "464.1381961" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H26Cl2N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "465.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=C(C=C1)Cl)NC2=NC=NC3=CC(=C(C=C32)OC)OCC4CCNCC4.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=C(C=C1)Cl)NC2=NC=NC3=CC(=C(C=C32)OC)OCC4CCNCC4.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 775, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "464.1381961" } }, 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 2, tautomers -1 } } }