PC-Compounds ::= { { id { id cid 534281 }, 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, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 13, 13, 15, 15, 16, 17, 17, 18, 19, 19, 20 }, aid2 { 14, 16, 12, 18, 34, 8, 11, 12, 11, 14, 7, 8, 21, 22, 9, 23, 24, 25, 26, 10, 27, 28, 11, 29, 30, 13, 14, 15, 16, 17, 18, 19, 31, 20, 20, 32, 33 }, order { single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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 { { 32863, 10, -4 }, { 66214, 10, -4 }, { 22592, 10, -4 }, { 57554, 10, -4 }, { 40234, 10, -4 }, { 69513, 10, -4 }, { 63977, 10, -4 }, { 6666, 10, -3 }, { 54197, 10, -4 }, { 47497, 10, -4 }, { 48894, 10, -4 }, { 57554, 10, -4 }, { 48894, 10, -4 }, { 40234, 10, -4 }, { 46802, 10, -4 }, { 36914, 10, -4 }, { 53009, 10, -4 }, { 32549, 10, -4 }, { 48863, 10, -4 }, { 38564, 10, -4 }, { 74892, 10, -4 }, { 7372, 10, -3 }, { 69747, 10, -4 }, { 63056, 10, -4 }, { 67619, 10, -4 }, { 72844, 10, -4 }, { 56038, 10, -4 }, { 48838, 10, -4 }, { 4403, 10, -3 }, { 41713, 10, -4 }, { 59168, 10, -4 }, { 52522, 10, -4 }, { 36015, 10, -4 }, { 2, 10, 0 } }, y { { -5823, 10, -4 }, { -4152, 10, -4 }, { -25212, 10, -4 }, { 10848, 10, -4 }, { 10848, 10, -4 }, { 23877, 10, -4 }, { 31973, 10, -4 }, { 14493, 10, -4 }, { 32719, 10, -4 }, { 25556, 10, -4 }, { 15848, 10, -4 }, { 848, 10, -4 }, { -4152, 10, -4 }, { 848, 10, -4 }, { -1387, 10, -3 }, { -149, 10, -2 }, { -22158, 10, -4 }, { -2429, 10, -3 }, { -31646, 10, -4 }, { -32719, 10, -4 }, { 20793, 10, -4 }, { 28431, 10, -4 }, { 34241, 10, -4 }, { 38104, 10, -4 }, { 8368, 10, -4 }, { 1406, 10, -3 }, { 38639, 10, -4 }, { 35836, 10, -4 }, { 30696, 10, -4 }, { 23325, 10, -4 }, { -21444, 10, -4 }, { -3665, 10, -3 }, { -38371, 10, -4 }, { -30844, 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, 12, 13, 13, 15, 15, 16, 17, 18, 19 }, aid2 { 14, 16, 11, 12, 11, 14, 13, 14, 15, 16, 17, 18, 19, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371C07330004000000000000000000000000001200000003040 0000058000004801F000001E04000800000C04C1D8043187C3000208AC02237274008300816428 100988133E4CC808263AA2DD9384718864C611A8D94798DCF2CE80000100000420000000020000 084000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "16-hydroxy-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]o ctadeca-1(11),2,12(17),13,15-pentaen-10-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "16-hydroxy-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]o ctadeca-1(11),2,12(17),13,15-pentaen-10-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "16-hydroxy-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "16-hydroxy-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]o ctadeca-1(11),2,12(17),13,15-pentaen-10-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "16-oxidanyl-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17] octadeca-1(11),2,12(17),13,15-pentaen-10-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "16-hydroxy-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]o ctadeca-1(11),2,12(17),13,15-pentaen-10-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C15H14N2O2S/c18-10-6-4-5-9-12-14(20-13(9)10)16-11 -7-2-1-3-8-17(11)15(12)19/h4-6,18H,1-3,7-8H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ROGKCGCLJPZITK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 27, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "286.07759887" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H14N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "286.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC2=NC3=C(C4=C(S3)C(=CC=C4)O)C(=O)N2CC1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC2=NC3=C(C4=C(S3)C(=CC=C4)O)C(=O)N2CC1" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 811, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "286.07759887" } }, 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 20 } } }