PC-Compounds ::= { { id { id cid 68919703 }, 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, f, 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, 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, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30 }, aid2 { 29, 31, 15, 17, 19, 26, 9, 10, 13, 23, 25, 50, 21, 24, 23, 24, 11, 32, 33, 12, 34, 35, 14, 36, 37, 14, 38, 39, 15, 16, 40, 41, 42, 43, 44, 45, 46, 47, 18, 19, 20, 48, 22, 21, 23, 22, 49, 51, 27, 28, 52, 53, 54, 29, 55, 30, 56, 31, 31, 57 }, order { 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, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 13, above 5, top 15, bottom 16, below 40, 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, 54, 55, 56, 57 }, conformers { { x { { 115078, 10, -4 }, { 132513, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 98106, 10, -4 }, { 98222, 10, -4 }, { 107282, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 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 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 40611, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 39781, 10, -4 }, { 45981, 10, -4 }, { 52181, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 92701, 10, -4 }, { 112639, 10, -4 }, { 69501, 10, -4 }, { 63301, 10, -4 }, { 57101, 10, -4 }, { 101187, 10, -4 }, { 115497, 10, -4 }, { 129432, 10, -4 } }, y { { -35272, 10, -4 }, { -25473, 10, -4 }, { 5272, 10, -4 }, { 25272, 10, -4 }, { 10272, 10, -4 }, { -5074, 10, -4 }, { 25619, 10, -4 }, { 10064, 10, -4 }, { 20272, 10, -4 }, { 5272, 10, -4 }, { 25272, 10, -4 }, { 10272, 10, -4 }, { 5272, 10, -4 }, { 20272, 10, -4 }, { 10272, 10, -4 }, { -4728, 10, -4 }, { 10272, 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 }, { 19196, 10, -4 }, { 26098, 10, -4 }, { 523, 10, -4 }, { 523, 10, -4 }, { 30022, 10, -4 }, { 30022, 10, -4 }, { 11349, 10, -4 }, { 4446, 10, -4 }, { 2172, 10, -4 }, { 26098, 10, -4 }, { 19196, 10, -4 }, { 15022, 10, -4 }, { 15022, 10, -4 }, { -4728, 10, -4 }, { -10928, 10, -4 }, { -4728, 10, -4 }, { -928, 10, -4 }, { 31472, 10, -4 }, { -8112, 10, -4 }, { 23601, 10, -4 }, { 35272, 10, -4 }, { 41472, 10, -4 }, { 35272, 10, -4 }, { -23211, 10, -4 }, { 925, 10, -4 }, { -7336, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 13, 17, 17, 18, 19, 20, 20, 21, 25, 25, 27, 28, 29, 30 }, aid2 { 21, 24, 23, 24, 16, 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 { 556, 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 7 }, { 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 '00000371E07BB1000400000000000000000000000000000000003C78 81000000000000B1F400001F02100000000C2EE19E2E37F6F7C81400A003266364008288293127 A009D8203EEE988F2EE2C5FBDB873C2AEED01BDAE827B0D0130E20400102020240004080020404 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-4-fluoro-phenyl)-7-methoxy-6-[2-(1-piperidyl)p ropoxy]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-4-fluorophenyl)-7-methoxy-6-[2-(1-piperidinyl) propoxy]-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-4-fluorophenyl)-7-methoxy-6-(2-piperidi n-1-ylpropoxy)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-(3-chloro-4-fluorophenyl)-7-methoxy-6-(2-piperidin-1-ylp ropoxy)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-(3-chloranyl-4-fluoranyl-phenyl)-7-methoxy-6-(2-piperidi n-1-ylpropoxy)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-4-fluoro-phenyl)-[7-methoxy-6-(2-piperidinopropo xy)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/C23H26ClFN4O2/c1-15(29-8-4-3-5-9-29)13-31-22-11-1 7-20(12-21(22)30-2)26-14-27-23(17)28-16-6-7-19(25)18(24)10-16/h6-7,10-12,14-15 H,3-5,8-9,13H2,1-2H3,(H,26,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "UGRJQXMSXGSELQ-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 { 54, 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 "444.1728319" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H26ClFN4O2" }, { 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 "CC(COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OC)N4CCCC C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OC)N4CCCC C4" }, { 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 { 595, 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 "444.1728319" } }, 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 } } }