PC-Compounds ::= { { id { id cid 44382107 }, 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, 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, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 21, 23, 23, 24, 25, 25, 25, 26, 26, 27, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 27, 14, 16, 17, 25, 28, 31, 10, 11, 14, 12, 13, 15, 22, 23, 47, 20, 24, 22, 24, 12, 32, 33, 13, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 17, 18, 21, 20, 45, 20, 21, 22, 46, 26, 27, 48, 49, 50, 51, 28, 52, 29, 30, 30, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { 89214, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 124084, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 89446, 10, -4 }, { 89561, 10, -4 }, { 98622, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89561, 10, -4 }, { 98047, 10, -4 }, { 98622, 10, -4 }, { 54641, 10, -4 }, { 106765, 10, -4 }, { 97932, 10, -4 }, { 115367, 10, -4 }, { 106534, 10, -4 }, { 115251, 10, -4 }, { 132686, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 84041, 10, -4 }, { 103979, 10, -4 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 }, { 106837, 10, -4 }, { 106462, 10, -4 }, { 120584, 10, -4 }, { 129524, 10, -4 }, { 138019, 10, -4 }, { 135848, 10, -4 } }, y { { -40072, 10, -4 }, { 10272, 10, -4 }, { -9728, 10, -4 }, { -20474, 10, -4 }, { 25272, 10, -4 }, { 35272, 10, -4 }, { -20074, 10, -4 }, { 10619, 10, -4 }, { -4936, 10, -4 }, { 35272, 10, -4 }, { 20272, 10, -4 }, { 40272, 10, -4 }, { 25272, 10, -4 }, { 20272, 10, -4 }, { 40272, 10, -4 }, { 5272, 10, -4 }, { -4728, 10, -4 }, { 10272, 10, -4 }, { -4728, 10, -4 }, { 5272, 10, -4 }, { -9728, 10, -4 }, { -10074, 10, -4 }, { -25173, 10, -4 }, { 5481, 10, -4 }, { -19728, 10, -4 }, { -20274, 10, -4 }, { -35173, 10, -4 }, { -25374, 10, -4 }, { -40272, 10, -4 }, { -35373, 10, -4 }, { -25574, 10, -4 }, { 34196, 10, -4 }, { 41098, 10, -4 }, { 15523, 10, -4 }, { 15523, 10, -4 }, { 45022, 10, -4 }, { 45022, 10, -4 }, { 26349, 10, -4 }, { 19446, 10, -4 }, { 19196, 10, -4 }, { 26098, 10, -4 }, { 45642, 10, -4 }, { 43372, 10, -4 }, { 34903, 10, -4 }, { 16472, 10, -4 }, { -15928, 10, -4 }, { -23111, 10, -4 }, { 8601, 10, -4 }, { -19728, 10, -4 }, { -25928, 10, -4 }, { -19728, 10, -4 }, { -14074, 10, -4 }, { -46472, 10, -4 }, { -38535, 10, -4 }, { -30907, 10, -4 }, { -28736, 10, -4 }, { -20241, 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, 23, 23, 26, 27, 28, 29 }, aid2 { 20, 24, 22, 24, 17, 18, 21, 20, 20, 21, 22, 26, 27, 28, 29, 30, 30 } } } } } }, 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 { 553, 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 7 }, { 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 '00000371E07BB0000400000000000000000000000000000000003C78 81000000000000B1F400001E02100000000C0EC19E2637F6F7C81400A003266364008288293127 A009D8203EEE988D6EE2C5FBDBDC342A6ED01BCAE827B0D0130E206001020002401040C0020400 048020000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-chloro-5-methoxy-phenyl)-6-methoxy-7-[(4-methylpipera zin-1-yl)methoxy]quinazolin-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 "N-(2-chloro-5-methoxyphenyl)-6-methoxy-7-[(4-methyl-1-pipe razinyl)methoxy]-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 "N-(2-chloro-5-methoxyphenyl)-6-methoxy-7-[(4-methyl piperazin-1-yl)methoxy]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 "N-(2-chloro-5-methoxyphenyl)-6-methoxy-7-[(4-methylpiperaz in-1-yl)methoxy]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 "N-(2-chloranyl-5-methoxy-phenyl)-6-methoxy-7-[(4-methylpip erazin-1-yl)methoxy]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-5-methoxy-phenyl)-[6-methoxy-7-[(4-methylpiperaz ino)methoxy]quinazolin-4-yl]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/C22H26ClN5O3/c1-27-6-8-28(9-7-27)14-31-21-12-18-1 6(11-20(21)30-3)22(25-13-24-18)26-19-10-15(29-2)4-5-17(19)23/h4-5,10-13H,6-9,1 4H2,1-3H3,(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 "NYKJUWNNKIQRRC-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 { 39, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "443.1724174" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H26ClN5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "443.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN1CCN(CC1)COC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=CC(=C4)OC)Cl)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN1CCN(CC1)COC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=CC(=C4)OC)Cl)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 { 72, 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 "443.1724174" } }, 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 } } }