PC-Compounds ::= { { id { id cid 49786520 }, 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 }, element { cl, s, f, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 20 }, aid2 { 17, 16, 20, 19, 7, 10, 22, 11, 12, 8, 9, 11, 8, 12, 21, 15, 16, 13, 14, 23, 24, 17, 25, 18, 26, 20, 27, 28, 19, 19, 29, 30 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { 87788, 10, -4 }, { 25, 10, -1 }, { 87788, 10, -4 }, { 53147, 10, -4 }, { 61808, 10, -4 }, { 44487, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 35827, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 61808, 10, -4 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 26691, 10, -4 }, { 34782, 10, -4 }, { 79128, 10, -4 }, { 70468, 10, -4 }, { 79128, 10, -4 }, { 2, 10, 0 }, { 39118, 10, -4 }, { 47778, 10, -4 }, { 53147, 10, -4 }, { 67177, 10, -4 }, { 70468, 10, -4 }, { 56438, 10, -4 }, { 25402, 10, -4 }, { 39389, 10, -4 }, { 70468, 10, -4 }, { 13834, 10, -4 } }, y { { 11012, 10, -4 }, { -31012, 10, -4 }, { 31012, 10, -4 }, { 11012, 10, -4 }, { -13988, 10, -4 }, { -13988, 10, -4 }, { 1012, 10, -4 }, { -3988, 10, -4 }, { -18988, 10, -4 }, { 16012, 10, -4 }, { -18988, 10, -4 }, { -3988, 10, -4 }, { 11012, 10, -4 }, { 26012, 10, -4 }, { -14921, 10, -4 }, { -28933, 10, -4 }, { 16012, 10, -4 }, { 31012, 10, -4 }, { 26012, 10, -4 }, { -22352, 10, -4 }, { -888, 10, -4 }, { 14112, 10, -4 }, { -25188, 10, -4 }, { -888, 10, -4 }, { 4812, 10, -4 }, { 29112, 10, -4 }, { -8856, 10, -4 }, { -33082, 10, -4 }, { 37212, 10, -4 }, { -21704, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 5, 6, 6, 7, 7, 9, 9, 10, 10, 13, 14, 15, 17, 18 }, aid2 { 16, 20, 11, 12, 8, 11, 8, 12, 15, 16, 13, 14, 17, 18, 20, 19, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 32, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371C07301004400000000000000000000000001200000003C40 0000000000000001F000001D06100000000C0AC55A2CBCC192C81008A402346744008380A0311F 3048D8382876980860E2E19391942008609000E8C8071080000E80000000020000000000000004 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(3-chloro-4-fluoro-phenyl)-5-(3-thienyl)pyridin-3-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(3-chloro-4-fluorophenyl)-5-(3-thiophenyl)-3-pyridinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(3-chloro-4-fluorophenyl)-5-thiophen-3-ylpyridin- 3-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(3-chloro-4-fluorophenyl)-5-thiophen-3-ylpyridin-3-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(3-chloranyl-4-fluoranyl-phenyl)-5-thiophen-3-yl-pyridin -3-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(3-chloro-4-fluoro-phenyl)-[5-(3-thienyl)-3-pyridyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H10ClFN2S/c16-14-6-12(1-2-15(14)17)19-13-5-11( 7-18-8-13)10-3-4-20-9-10/h1-9,19H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RHYYRMXWTDNBNW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, 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 "304.0237254" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H10ClFN2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "304.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=C(C=C1NC2=CN=CC(=C2)C3=CSC=C3)Cl)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=C(C=C1NC2=CN=CC(=C2)C3=CSC=C3)Cl)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 532, 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 "304.0237254" } }, count { heavy-atom 20, 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 } } }