PC-Compounds ::= { { id { id cid 54731752 }, 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 }, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 13, 14, 14, 15, 16, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24 }, aid2 { 12, 13, 17, 17, 25, 16, 34, 19, 10, 19, 27, 12, 15, 10, 11, 12, 13, 14, 17, 16, 15, 26, 18, 20, 28, 21, 22, 20, 29, 23, 30, 24, 31, 25, 32, 25, 33 }, order { single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, 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, 31, 32, 33, 34 }, conformers { { x { { 48717, 10, -4 }, { 63972, 10, -4 }, { 47562, 10, -4 }, { 113085, 10, -4 }, { 27493, 10, -4 }, { 2, 10, 0 }, { 36868, 10, -4 }, { 66962, 10, -4 }, { 53717, 10, -4 }, { 43717, 10, -4 }, { 60567, 10, -4 }, { 56808, 10, -4 }, { 40627, 10, -4 }, { 70772, 10, -4 }, { 73991, 10, -4 }, { 30473, 10, -4 }, { 57367, 10, -4 }, { 83764, 10, -4 }, { 26663, 10, -4 }, { 23444, 10, -4 }, { 90484, 10, -4 }, { 86818, 10, -4 }, { 100258, 10, -4 }, { 96591, 10, -4 }, { 103311, 10, -4 }, { 74903, 10, -4 }, { 38852, 10, -4 }, { 63446, 10, -4 }, { 17384, 10, -4 }, { 88591, 10, -4 }, { 82652, 10, -4 }, { 104424, 10, -4 }, { 98484, 10, -4 }, { 21444, 10, -4 } }, y { { 16434, 10, -4 }, { -23784, 10, -4 }, { -18241, 10, -4 }, { 13659, 10, -4 }, { 22425, 10, -4 }, { -12172, 10, -4 }, { -6801, 10, -4 }, { 12879, 10, -4 }, { 1046, 10, -4 }, { 1046, 10, -4 }, { -6801, 10, -4 }, { 10557, 10, -4 }, { 10557, 10, -4 }, { -4714, 10, -4 }, { 5192, 10, -4 }, { 12879, 10, -4 }, { -16276, 10, -4 }, { 7309, 10, -4 }, { -4714, 10, -4 }, { 5192, 10, -4 }, { -97, 10, -4 }, { 16831, 10, -4 }, { 202, 10, -3 }, { 18948, 10, -4 }, { 11543, 10, -4 }, { -9338, 10, -4 }, { -12675, 10, -4 }, { -15057, 10, -4 }, { 6505, 10, -4 }, { -6, 10, -1 }, { 21423, 10, -4 }, { -2571, 10, -4 }, { 24852, 10, -4 }, { 23784, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 8, 8, 9, 9, 9, 10, 11, 13, 14, 16, 18, 18, 19, 21, 22, 23, 24 }, aid2 { 12, 13, 10, 19, 12, 15, 10, 11, 12, 13, 14, 16, 15, 20, 21, 22, 20, 23, 24, 25, 25 } } } } } }, 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 { 568, 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 7 }, { 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 2 }, { 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 2 }, { 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 '00000371C07B31804000000000000000000000000001200000003C40 8000000000005801FC00001F04100800000C0C81DE1830C1D2C81208AC032572540083D0A0612A 38089834306CD80826E2E0D1D184740C66D401E8D90790D0F20E80000000000000000000000000 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 "13-(difluoromethyl)-11-(4-fluorophenyl)-6-hydroxy-8-thia-3 ,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one" }, { 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 "13-(difluoromethyl)-11-(4-fluorophenyl)-6-hydroxy-8-thia-3 ,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one" }, { 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 "13-(difluoromethyl)-11-(4-fluorophenyl)-6-hydroxy-8-thia-3 ,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one" }, { 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 "13-(difluoromethyl)-11-(4-fluorophenyl)-6-hydroxy-8-thia-3 ,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one" }, { 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 "13-[bis(fluoranyl)methyl]-11-(4-fluorophenyl)-6-oxidanyl-8 -thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one" }, { 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 "13-(difluoromethyl)-11-(4-fluorophenyl)-6-hydroxy-8-thia-3 ,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H9F3N2O2S/c18-8-3-1-7(2-4-8)10-5-9(16(19)20)13 -14-15(25-17(13)21-10)11(23)6-12(24)22-14/h1-6,16H,(H2,22,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CFTYWPXROQIKKT-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 { 34, 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 "362.03368319" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H9F3N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "362.3" }, { 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(=CC=C1C2=NC3=C(C(=C2)C(F)F)C4=C(S3)C(=CC(=O)N4)O)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(=CC=C1C2=NC3=C(C(=C2)C(F)F)C4=C(S3)C(=CC(=O)N4)O)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 { 905, 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 "362.03368319" } }, count { heavy-atom 25, 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 } } }