PC-Compounds ::= { { id { id cid 68833375 }, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, element { cl, 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, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 22, 23, 23, 24, 24, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 33, 34, 35, 35, 36, 36, 37, 38, 38, 39, 40 }, aid2 { 32, 37, 16, 26, 27, 28, 26, 24, 25, 55, 25, 40, 26, 65, 66, 34, 40, 11, 12, 41, 42, 13, 43, 44, 14, 15, 18, 45, 46, 16, 17, 19, 21, 47, 48, 20, 49, 50, 51, 52, 20, 53, 54, 22, 23, 25, 34, 29, 30, 32, 33, 31, 56, 57, 32, 58, 33, 59, 35, 36, 60, 61, 37, 62, 38, 63, 39, 39, 64, 67, 68 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, triple, single, single, double, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 5135, 10, -3 }, { 94651, 10, -4 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 25369, 10, -4 }, { 94651, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 62131, 10, -4 }, { 66116, 10, -4 }, { 5789, 10, -3 }, { 53905, 10, -4 }, { 70791, 10, -4 }, { 74776, 10, -4 }, { 48796, 10, -4 }, { 4481, 10, -3 }, { 2866, 10, -3 }, { 74871, 10, -4 }, { 68671, 10, -4 }, { 62471, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 83437, 10, -4 }, { 79451, 10, -4 }, { 54641, 10, -4 }, { 827, 10, -2 }, { 827, 10, -2 }, { 85991, 10, -4 }, { 9136, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 25369, 10, -4 }, { 2, 10, 0 }, { 77331, 10, -4 }, { 100021, 10, -4 } }, y { { -331, 10, -2 }, { -781, 10, -2 }, { 569, 10, -2 }, { -431, 10, -2 }, { 719, 10, -2 }, { -31, 10, -2 }, { -31, 10, -2 }, { 719, 10, -2 }, { 119, 10, -2 }, { 419, 10, -2 }, { 519, 10, -2 }, { 369, 10, -2 }, { 569, 10, -2 }, { 419, 10, -2 }, { 269, 10, -2 }, { 519, 10, -2 }, { 369, 10, -2 }, { 669, 10, -2 }, { 219, 10, -2 }, { 269, 10, -2 }, { 219, 10, -2 }, { 169, 10, -2 }, { 119, 10, -2 }, { -131, 10, -2 }, { 19, 10, -2 }, { 669, 10, -2 }, { -331, 10, -2 }, { -481, 10, -2 }, { -181, 10, -2 }, { -181, 10, -2 }, { -581, 10, -2 }, { -281, 10, -2 }, { -281, 10, -2 }, { 169, 10, -2 }, { -631, 10, -2 }, { -631, 10, -2 }, { -731, 10, -2 }, { -731, 10, -2 }, { -781, 10, -2 }, { 19, 10, -2 }, { 36074, 10, -4 }, { 42977, 10, -4 }, { 57726, 10, -4 }, { 50823, 10, -4 }, { 51074, 10, -4 }, { 57977, 10, -4 }, { 50823, 10, -4 }, { 57726, 10, -4 }, { 4, 10, 0 }, { 669, 10, -2 }, { 731, 10, -2 }, { 669, 10, -2 }, { 157, 10, -2 }, { 238, 10, -2 }, { 0, 10, 0 }, { -49177, 10, -4 }, { -42274, 10, -4 }, { -15, 10, -1 }, { -15, 10, -1 }, { -312, 10, -2 }, { 231, 10, -2 }, { -6, 10, 0 }, { -6, 10, 0 }, { -762, 10, -2 }, { 781, 10, -2 }, { 688, 10, -2 }, { -843, 10, -2 }, { -12, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 9, 12, 12, 14, 15, 17, 19, 23, 23, 24, 24, 27, 27, 29, 30, 31, 31, 35, 36, 37, 38 }, aid2 { 25, 40, 34, 40, 14, 15, 17, 19, 20, 20, 25, 34, 29, 30, 32, 33, 32, 33, 35, 36, 37, 38, 39, 39 } } } } } }, 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 { 853, 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 2 }, { 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 13 }, { 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 '00000371E07BB1000400000000000000000000000000000000003C60 C100000000000001D400001F02100000000C0EE19A2E3FFE96C81400E81236677C088288293127 E009D8202E6F998C2EE3C5FBDB8E3C28ECD013C8E827B0C0E00E80400200021008000080040004 201000000000000000'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-butyl-3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anil ino]pyrimidin-5-yl]ethynyl]phenyl]methyl carbamate" }, { 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 "carbamic acid [2-butyl-3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-pyrimidinyl] ethynyl]phenyl]methyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[2-butyl-3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anil ino]pyrimidin-5-yl]ethynyl]phenyl]methyl carbamate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[2-butyl-3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anil ino]pyrimidin-5-yl]ethynyl]phenyl]methyl carbamate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[2-butyl-3-[2-[4-[[3-chloranyl-4-[(3-fluorophenyl)methoxy] phenyl]amino]pyrimidin-5-yl]ethynyl]phenyl]methyl carbamate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "carbamic acid [2-butyl-3-[2-[4-[3-chloro-4-(3-fluorobenzyl)oxy-anilino]pyrimidin-5-yl]ethyn yl]benzyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C31H28ClFN4O3/c1-2-3-10-27-22(7-5-8-24(27)19-40-3 1(34)38)11-12-23-17-35-20-36-30(23)37-26-13-14-29(28(32)16-26)39-18-21-6-4-9-2 5(33)15-21/h4-9,13-17,20H,2-3,10,18-19H2,1H3,(H2,34,38)(H,35,36,37)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "QBVDHBDJXIAQAR-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 { 73, 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 "558.1833966" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C31H28ClFN4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "559.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCC1=C(C=CC=C1C#CC2=CN=CN=C2NC3=CC(=C(C=C3)OCC4=CC(=CC=C 4)F)Cl)COC(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCC1=C(C=CC=C1C#CC2=CN=CN=C2NC3=CC(=C(C=C3)OCC4=CC(=CC=C 4)F)Cl)COC(=O)N" }, { 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 { 994, 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 "558.1833966" } }, count { heavy-atom 40, 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 } } }