PC-Compounds ::= { { id { id cid 71479871 }, 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, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 22, 23, 23, 24, 25, 25, 26, 27, 27, 30, 30, 30, 31, 31, 31 }, aid2 { 29, 13, 14, 15, 16, 26, 30, 28, 31, 10, 11, 12, 18, 21, 46, 21, 29, 22, 29, 13, 32, 33, 14, 34, 35, 15, 36, 37, 38, 39, 40, 41, 42, 43, 17, 20, 18, 44, 23, 21, 22, 25, 24, 45, 27, 24, 47, 49, 26, 48, 28, 28, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, single, 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, double, double, single, single, single, single, double, single, single, double, double, single, single, single, single, double, 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 { { 81282, 10, -4 }, { 114729, 10, -4 }, { 80437, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 97525, 10, -4 }, { 63465, 10, -4 }, { 72641, 10, -4 }, { 6358, 10, -3 }, { 9741, 10, -3 }, { 106243, 10, -4 }, { 88924, 10, -4 }, { 106012, 10, -4 }, { 114845, 10, -4 }, { 89039, 10, -4 }, { 80553, 10, -4 }, { 71951, 10, -4 }, { 72067, 10, -4 }, { 54641, 10, -4 }, { 8927, 10, -3 }, { 6358, 10, -3 }, { 54641, 10, -4 }, { 80784, 10, -4 }, { 89386, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 72641, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 91317, 10, -4 }, { 95222, 10, -4 }, { 110283, 10, -4 }, { 102313, 10, -4 }, { 8283, 10, -3 }, { 86736, 10, -4 }, { 101972, 10, -4 }, { 109942, 10, -4 }, { 120938, 10, -4 }, { 117032, 10, -4 }, { 95132, 10, -4 }, { 91227, 10, -4 }, { 66546, 10, -4 }, { 94604, 10, -4 }, { 5806, 10, -3 }, { 80856, 10, -4 }, { 45981, 10, -4 }, { 94791, 10, -4 }, { 45981, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 } }, y { { 43163, 10, -4 }, { -48022, 10, -4 }, { -17623, 10, -4 }, { 22921, 10, -4 }, { 42921, 10, -4 }, { -37822, 10, -4 }, { 12575, 10, -4 }, { 27713, 10, -4 }, { 43268, 10, -4 }, { -47821, 10, -4 }, { -32922, 10, -4 }, { -32722, 10, -4 }, { -52921, 10, -4 }, { -38022, 10, -4 }, { -22723, 10, -4 }, { -7624, 10, -4 }, { -2524, 10, -4 }, { 7475, 10, -4 }, { 27921, 10, -4 }, { -2724, 10, -4 }, { 22574, 10, -4 }, { 37921, 10, -4 }, { 12375, 10, -4 }, { 7275, 10, -4 }, { 22921, 10, -4 }, { 27921, 10, -4 }, { 42921, 10, -4 }, { 37921, 10, -4 }, { 38129, 10, -4 }, { 27921, 10, -4 }, { 52921, 10, -4 }, { -46674, 10, -4 }, { -53623, 10, -4 }, { -28219, 10, -4 }, { -28127, 10, -4 }, { -31575, 10, -4 }, { -38523, 10, -4 }, { -57624, 10, -4 }, { -57716, 10, -4 }, { -39169, 10, -4 }, { -32221, 10, -4 }, { -2387, 10, -3 }, { -16922, 10, -4 }, { -5562, 10, -4 }, { -5886, 10, -4 }, { 9538, 10, -4 }, { 18574, 10, -4 }, { 16721, 10, -4 }, { 10313, 10, -4 }, { 49121, 10, -4 }, { 3329, 10, -3 }, { 31021, 10, -4 }, { 22552, 10, -4 }, { 52921, 10, -4 }, { 59121, 10, -4 }, { 52921, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 16, 16, 17, 18, 19, 19, 19, 20, 22, 23, 25, 26, 27 }, aid2 { 21, 29, 22, 29, 17, 20, 18, 23, 21, 22, 25, 24, 27, 24, 26, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 542, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07BB8000400000000000000000000000000000000003C78 81000000000000B1F400001E02100000000C0CE19E0633F6F7C81400A003266264008288292122 A00998203EEC988F2EE2C4F9DB873C2AEED01BDAE827B0D0130E20400102000240004080020400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-chloro-6,7-dimethoxy-N-[3-(2-morpholinoethoxy)phenyl]qui nazolin-4-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-chloro-6,7-dimethoxy-N-[3-[2-(4-morpholinyl)ethoxy]pheny l]-4-quinazolinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-chloro-6,7-dimethoxy-N-[3-(2-morpholin-4-ylethoxy )phenyl]quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-chloro-6,7-dimethoxy-N-[3-(2-morpholin-4-ylethoxy)phenyl ]quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-chloranyl-6,7-dimethoxy-N-[3-(2-morpholin-4-ylethoxy)phe nyl]quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2-chloro-6,7-dimethoxy-quinazolin-4-yl)-[3-(2-morpholinoe thoxy)phenyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H25ClN4O4/c1-28-19-13-17-18(14-20(19)29-2)25-2 2(23)26-21(17)24-15-4-3-5-16(12-15)31-11-8-27-6-9-30-10-7-27/h3-5,12-14H,6-11H 2,1-2H3,(H,24,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "BKRHDUGAGGTLHN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "444.1564330" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H25ClN4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "444.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)Cl)NC3=CC(=CC=C3)OCCN4CCOCC4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)Cl)NC3=CC(=CC=C3)OCCN4CCOCC4)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 78, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "444.1564330" } }, 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 -1 } } }