PC-Compounds ::= { { id { id cid 54680746 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 12, 12, 14, 15, 16, 16, 16, 17, 18, 19 }, aid2 { 13, 15, 17, 31, 18, 10, 13, 14, 18, 29, 7, 10, 11, 8, 20, 21, 9, 22, 23, 10, 24, 25, 12, 16, 13, 14, 15, 17, 26, 27, 28, 19, 19, 30 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 32863, 10, -4 }, { 22592, 10, -4 }, { 54764, 10, -4 }, { 40234, 10, -4 }, { 53009, 10, -4 }, { 57554, 10, -4 }, { 64924, 10, -4 }, { 60873, 10, -4 }, { 50986, 10, -4 }, { 48894, 10, -4 }, { 57554, 10, -4 }, { 48894, 10, -4 }, { 40234, 10, -4 }, { 46802, 10, -4 }, { 36914, 10, -4 }, { 66214, 10, -4 }, { 32549, 10, -4 }, { 48863, 10, -4 }, { 38564, 10, -4 }, { 68579, 10, -4 }, { 70289, 10, -4 }, { 66769, 10, -4 }, { 59586, 10, -4 }, { 50995, 10, -4 }, { 44821, 10, -4 }, { 63114, 10, -4 }, { 71584, 10, -4 }, { 69314, 10, -4 }, { 59168, 10, -4 }, { 36015, 10, -4 }, { 2, 10, 0 } }, y { { 738, 10, -4 }, { -18651, 10, -4 }, { -33158, 10, -4 }, { 17409, 10, -4 }, { -15597, 10, -4 }, { 17409, 10, -4 }, { 2408, 10, -3 }, { 33158, 10, -4 }, { 32127, 10, -4 }, { 22409, 10, -4 }, { 7409, 10, -4 }, { 2409, 10, -4 }, { 7409, 10, -4 }, { -7309, 10, -4 }, { -834, 10, -3 }, { 2409, 10, -4 }, { -1773, 10, -3 }, { -25085, 10, -4 }, { -26158, 10, -4 }, { 19071, 10, -4 }, { 27187, 10, -4 }, { 35075, 10, -4 }, { 39222, 10, -4 }, { 38327, 10, -4 }, { 32788, 10, -4 }, { -2961, 10, -4 }, { -691, 10, -4 }, { 7778, 10, -4 }, { -14883, 10, -4 }, { -3181, 10, -3 }, { -24283, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 5, 5, 6, 6, 11, 12, 12, 14, 15, 17, 18 }, aid2 { 13, 15, 10, 13, 14, 18, 10, 11, 12, 13, 14, 15, 17, 19, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.12.21" }, 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 { 453, 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 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 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 0 }, { 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 '00000371C07330004000000000000000000000000001A20000002C40 0000000000005801F800001E04100800000C0C81DE0002C1D2C81208AC032572540083D0A06128 38009834304CD8082662E0D0D184740C66D401E8D90790D0F20E80000000000000000000000000 000000000001000000'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 "6-hydroxy-16-methyl-8-thia-3,10-diazatetracyclo[7.7.0.02,7 .011,15]hexadeca-1(9),2(7),5,10,15-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 "6-hydroxy-16-methyl-8-thia-3,10-diazatetracyclo[7.7.0.02,7 .011,15]hexadeca-1(9),2(7),5,10,15-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 "6-hydroxy-16-methyl-8-thia-3,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),5,10,15-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 "6-hydroxy-16-methyl-8-thia-3,10-diazatetracyclo[7.7.0.02,7 .011,15]hexadeca-1(9),2(7),5,10,15-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 "16-methyl-6-oxidanyl-8-thia-3,10-diazatetracyclo[7.7.0.02, 7.011,15]hexadeca-1(9),2(7),5,10,15-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 "6-hydroxy-16-methyl-8-thia-3,10-diazatetracyclo[7.7.0.02,7 .011,15]hexadeca-1(9),2(7),5,10,15-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/C14H12N2O2S/c1-6-7-3-2-4-8(7)15-14-11(6)12-13(19- 14)9(17)5-10(18)16-12/h5H,2-4H2,1H3,(H2,16,17,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GPPFNJSRBYDRJP-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 { 21, 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 "272.06194880" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H12N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "272.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C2CCCC2=NC3=C1C4=C(S3)C(=CC(=O)N4)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C2CCCC2=NC3=C1C4=C(S3)C(=CC(=O)N4)O" }, { 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 "272.06194880" } }, count { heavy-atom 19, 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 } } }