PC-Compounds ::= { { id { id cid 5714549 }, 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 }, element { s, f, f, f, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 20, 20, 21, 21, 21, 22, 22, 23, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 17, 20, 18, 18, 18, 22, 23, 24, 44, 14, 17, 19, 10, 11, 30, 31, 12, 32, 33, 13, 34, 35, 14, 15, 14, 36, 37, 16, 18, 17, 19, 24, 38, 23, 25, 26, 24, 25, 27, 39, 28, 40, 29, 41, 29, 42, 43 }, order { single, single, single, single, single, single, single, single, single, single, double, triple, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single } }, stereo { planar { left 20, ltop 1, lbottom 38, right 24, rtop 6, rbottom 22, parity same, type planar } }, 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 }, conformers { { x { { 63981, 10, -4 }, { 4666, 10, -3 }, { 5666, 10, -3 }, { 3666, 10, -3 }, { 80688, 10, -4 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 2, 10, 0 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 67641, 10, -4 }, { 72641, 10, -4 }, { 77641, 10, -4 }, { 72641, 10, -4 }, { 64594, 10, -4 }, { 62641, 10, -4 }, { 82641, 10, -4 }, { 67641, 10, -4 }, { 77641, 10, -4 }, { 17909, 10, -4 }, { 13891, 10, -4 }, { 33107, 10, -4 }, { 25124, 10, -4 }, { 13891, 10, -4 }, { 17909, 10, -4 }, { 25124, 10, -4 }, { 33107, 10, -4 }, { 58612, 10, -4 }, { 58701, 10, -4 }, { 56441, 10, -4 }, { 88841, 10, -4 }, { 64541, 10, -4 }, { 80741, 10, -4 }, { 86671, 10, -4 } }, y { { 8809, 10, -4 }, { 48809, 10, -4 }, { 38809, 10, -4 }, { 38809, 10, -4 }, { -22027, 10, -4 }, { -1191, 10, -4 }, { 8809, 10, -4 }, { 33809, 10, -4 }, { 24018, 10, -4 }, { 29156, 10, -4 }, { 13601, 10, -4 }, { 23809, 10, -4 }, { 8463, 10, -4 }, { 13809, 10, -4 }, { 28809, 10, -4 }, { 23809, 10, -4 }, { 13809, 10, -4 }, { 38809, 10, -4 }, { 28809, 10, -4 }, { -1191, 10, -4 }, { -31489, 10, -4 }, { -16191, 10, -4 }, { -31489, 10, -4 }, { -6191, 10, -4 }, { -22027, 10, -4 }, { -40149, 10, -4 }, { -40149, 10, -4 }, { -48809, 10, -4 }, { -48809, 10, -4 }, { 29854, 10, -4 }, { 22957, 10, -4 }, { 33854, 10, -4 }, { 33946, 10, -4 }, { 14662, 10, -4 }, { 7764, 10, -4 }, { 3673, 10, -4 }, { 3765, 10, -4 }, { -4291, 10, -4 }, { -20101, 10, -4 }, { -40149, 10, -4 }, { -40149, 10, -4 }, { -54179, 10, -4 }, { -54179, 10, -4 }, { -4291, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 12, 12, 15, 16, 21, 21, 21, 22, 23, 26, 27, 28 }, aid2 { 22, 23, 14, 17, 14, 15, 16, 17, 23, 25, 26, 25, 27, 28, 29, 29 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 677, 10, 0 } }, { 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 8 }, { 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 '00000371C07B31804000000000000000000000000001200000003C60 80000000000048B1FC00001F04000800000C0C85DE10B087D2081648B807A4724402A2D8206528 30089831764CD80DA672E4B59B867928E4C011CBF98F98ECE48E80000000000800000000000000 140000000000000000'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 "2-[(Z)-2-(benzofuran-2-yl)-2-hydroxy-vinyl]sulfanyl-4-(tri fluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile" }, { 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 "2-[[(Z)-2-(2-benzofuranyl)-2-hydroxyethenyl]thio]-4-(trifl uoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile" }, { 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 "2-[(Z)-2-(1-benzofuran-2-yl)-2-hydroxyethenyl]sulfa nyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile" }, { 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 "2-[(Z)-2-(1-benzofuran-2-yl)-2-hydroxyethenyl]sulfanyl-4-( trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile" }, { 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 "2-[(Z)-2-(1-benzofuran-2-yl)-2-oxidanyl-ethenyl]sulfanyl-4 -(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile" }, { 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 "2-[[(Z)-2-(benzofuran-2-yl)-2-hydroxy-vinyl]thio]-4-(trifl uoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H15F3N2O2S/c22-21(23,24)19-13-6-2-3-7-15(13)26 -20(14(19)10-25)29-11-16(27)18-9-12-5-1-4-8-17(12)28-18/h1,4-5,8-9,11,27H,2-3, 6-7H2/b16-11-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ABCAWUXSEMWROP-WJDWOHSUSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, 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 "416.08063339" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H15F3N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "416.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC2=C(C1)C(=C(C(=N2)SC=C(C3=CC4=CC=CC=C4O3)O)C#N)C(F)(F )F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC2=C(C1)C(=C(C(=N2)S/C=C(/C3=CC4=CC=CC=C4O3)\O)C#N)C(F )(F)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 { 954, 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 "416.08063339" } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }