PC-Compounds ::= { { id { id cid 69837336 }, 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 }, element { cl, s, f, 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, 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, 2, 3, 4, 4, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 22, 24, 25, 25, 26, 26, 26, 27, 28, 28, 29, 30, 30, 31 }, aid2 { 29, 5, 7, 17, 27, 11, 16, 19, 26, 14, 15, 21, 24, 23, 25, 46, 23, 24, 12, 13, 32, 14, 33, 34, 15, 35, 36, 37, 38, 39, 40, 18, 19, 41, 42, 43, 20, 44, 22, 21, 23, 22, 45, 47, 27, 28, 48, 49, 50, 29, 30, 51, 31, 31, 52, 53 }, order { single, double, 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, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 2, above 5, top 7, bottom 17, below -1, parity any, type tetrahedral } }, 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 }, conformers { { x { { 115078, 10, -4 }, { 2866, 10, -3 }, { 97875, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 98222, 10, -4 }, { 98106, 10, -4 }, { 107282, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 98222, 10, -4 }, { 107282, 10, -4 }, { 106708, 10, -4 }, { 63301, 10, -4 }, { 106592, 10, -4 }, { 115425, 10, -4 }, { 115194, 10, -4 }, { 124027, 10, -4 }, { 123911, 10, -4 }, { 6001, 10, -3 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 92701, 10, -4 }, { 112639, 10, -4 }, { 69501, 10, -4 }, { 63301, 10, -4 }, { 57101, 10, -4 }, { 115497, 10, -4 }, { 129432, 10, -4 }, { 129245, 10, -4 } }, y { { -35272, 10, -4 }, { 25272, 10, -4 }, { -25072, 10, -4 }, { 5272, 10, -4 }, { 35272, 10, -4 }, { 25272, 10, -4 }, { 20272, 10, -4 }, { 25619, 10, -4 }, { -5074, 10, -4 }, { 10064, 10, -4 }, { 10272, 10, -4 }, { 5272, 10, -4 }, { 20272, 10, -4 }, { 10272, 10, -4 }, { 25272, 10, -4 }, { 10272, 10, -4 }, { 20272, 10, -4 }, { 5272, 10, -4 }, { 20272, 10, -4 }, { 10272, 10, -4 }, { 20272, 10, -4 }, { 25272, 10, -4 }, { 4926, 10, -4 }, { 2048, 10, -3 }, { -10174, 10, -4 }, { 35272, 10, -4 }, { -20173, 10, -4 }, { -5274, 10, -4 }, { -25273, 10, -4 }, { -10374, 10, -4 }, { -20373, 10, -4 }, { 13372, 10, -4 }, { 523, 10, -4 }, { 523, 10, -4 }, { 19196, 10, -4 }, { 26098, 10, -4 }, { 11349, 10, -4 }, { 4446, 10, -4 }, { 30022, 10, -4 }, { 30022, 10, -4 }, { 25642, 10, -4 }, { 17172, 10, -4 }, { 14903, 10, -4 }, { -928, 10, -4 }, { 31472, 10, -4 }, { -8112, 10, -4 }, { 23601, 10, -4 }, { 35272, 10, -4 }, { 41472, 10, -4 }, { 35272, 10, -4 }, { 925, 10, -4 }, { -7336, 10, -4 }, { -23535, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 8, 8, 10, 10, 16, 16, 18, 19, 20, 20, 21, 25, 25, 27, 28, 29, 30 }, aid2 { 17, 21, 24, 23, 24, 18, 19, 20, 22, 21, 23, 22, 27, 28, 29, 30, 31, 31 } } } } } }, 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 { 615, 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 9 }, { 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 6 }, { 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 '00000371E07BB1004400000000000000000000000000000000003C78 81000000000000B1F400001F06104000000C1EE19E2EB7F6F6C81402A003266364408288293127 A009D8203EEE988D2EE2C5FBDB863C2AEED01BCAE827B0D0130E20400102020240004080020404 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 "N-(3-chloro-2-fluoro-phenyl)-7-methoxy-6-[(1-methylsulfiny l-4-piperidyl)oxy]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-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(1-methylsulfinyl -4-piperidinyl)oxy]-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-(3-chloro-2-fluorophenyl)-7-methoxy-6-(1-methylsu lfinylpiperidin-4-yl)oxyquinazolin-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-(3-chloro-2-fluorophenyl)-7-methoxy-6-(1-methylsulfinylp iperidin-4-yl)oxyquinazolin-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-(3-chloranyl-2-fluoranyl-phenyl)-7-methoxy-6-(1-methylsu lfinylpiperidin-4-yl)oxy-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 "(3-chloro-2-fluoro-phenyl)-[7-methoxy-6-[(1-methylsulfinyl -4-piperidyl)oxy]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/C21H22ClFN4O3S/c1-29-18-11-17-14(10-19(18)30-13-6 -8-27(9-7-13)31(2)28)21(25-12-24-17)26-16-5-3-4-15(22)20(16)23/h3-5,10-13H,6-9 H2,1-2H3,(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 "COESXJISIWYOCJ-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 { 44, 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 "464.1085176" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H22ClFN4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "464.9" }, { 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)N=CN=C2NC3=C(C(=CC=C3)Cl)F)OC4CCN(CC4)S(= O)C" }, { 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)N=CN=C2NC3=C(C(=CC=C3)Cl)F)OC4CCN(CC4)S(= O)C" }, { 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 { 958, 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 "464.1085176" } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }