PC-Compounds ::= { { id { id cid 54697378 }, 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, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 13, 13, 13, 14, 16, 17, 18, 19, 20 }, aid2 { 15, 17, 18, 34, 19, 12, 15, 16, 19, 32, 7, 8, 21, 22, 9, 25, 26, 10, 23, 24, 11, 27, 28, 12, 14, 12, 29, 30, 14, 15, 16, 31, 17, 18, 20, 20, 33 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, 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, 32, 33, 34 }, conformers { { x { { 32863, 10, -4 }, { 22592, 10, -4 }, { 54764, 10, -4 }, { 40234, 10, -4 }, { 53009, 10, -4 }, { 69513, 10, -4 }, { 63977, 10, -4 }, { 6666, 10, -3 }, { 54197, 10, -4 }, { 57554, 10, -4 }, { 47497, 10, -4 }, { 48894, 10, -4 }, { 48894, 10, -4 }, { 57554, 10, -4 }, { 40234, 10, -4 }, { 46802, 10, -4 }, { 36914, 10, -4 }, { 32549, 10, -4 }, { 48863, 10, -4 }, { 38564, 10, -4 }, { 74892, 10, -4 }, { 7372, 10, -3 }, { 67619, 10, -4 }, { 72844, 10, -4 }, { 69747, 10, -4 }, { 63056, 10, -4 }, { 56038, 10, -4 }, { 48838, 10, -4 }, { 4403, 10, -3 }, { 41713, 10, -4 }, { 62923, 10, -4 }, { 59168, 10, -4 }, { 36015, 10, -4 }, { 2, 10, 0 } }, y { { -2323, 10, -4 }, { -21712, 10, -4 }, { -36219, 10, -4 }, { 14348, 10, -4 }, { -18658, 10, -4 }, { 27376, 10, -4 }, { 35472, 10, -4 }, { 17992, 10, -4 }, { 36219, 10, -4 }, { 14348, 10, -4 }, { 29056, 10, -4 }, { 19348, 10, -4 }, { -652, 10, -4 }, { 4348, 10, -4 }, { 4348, 10, -4 }, { -1037, 10, -3 }, { -11401, 10, -4 }, { -2079, 10, -3 }, { -28146, 10, -4 }, { -29219, 10, -4 }, { 24293, 10, -4 }, { 31931, 10, -4 }, { 11867, 10, -4 }, { 1756, 10, -3 }, { 3774, 10, -3 }, { 41604, 10, -4 }, { 42139, 10, -4 }, { 39335, 10, -4 }, { 34196, 10, -4 }, { 26824, 10, -4 }, { 1248, 10, -4 }, { -17944, 10, -4 }, { -34872, 10, -4 }, { -27344, 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, 10, 10, 13, 13, 13, 16, 17, 18, 19 }, aid2 { 15, 17, 12, 15, 16, 19, 12, 14, 14, 15, 16, 17, 18, 20, 20 } } } } } }, 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 '00000371C07330004000000000000000000000000001200000002C40 0000060000005801F800001E04100800000C0C81DE0030C1D2C81208AC032572540083D0A06128 38009834304CD80826E2E0D1D184740C66D401E8D90790D0E20E00000000000000000000000000 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 "16-hydroxy-18-thia-2,13-diazatetracyclo[9.7.0.03,9.012,17] octadeca-1(11),2,9,12(17),15-pentaen-14-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 "16-hydroxy-18-thia-2,13-diazatetracyclo[9.7.0.03,9.012,17] octadeca-1(11),2,9,12(17),15-pentaen-14-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 "16-hydroxy-18-thia-2,13-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,9,12(17),15-pentaen-14-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 "16-hydroxy-18-thia-2,13-diazatetracyclo[9.7.0.03,9.012,17] octadeca-1(11),2,9,12(17),15-pentaen-14-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-oxidanyl-18-thia-2,13-diazatetracyclo[9.7.0.03,9.012,17 ]octadeca-1(11),2,9,12(17),15-pentaen-14-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 "16-hydroxy-18-thia-2,13-diazatetracyclo[9.7.0.03,9.012,17] octadeca-1(11),2,9,12(17),15-pentaen-14-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/C15H14N2O2S/c18-11-7-12(19)17-13-9-6-8-4-2-1-3-5- 10(8)16-15(9)20-14(11)13/h6-7H,1-5H2,(H2,17,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XZSKJNDBIZDUMQ-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 { 28, 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 "286.07759887" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H14N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "286.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC2=CC3=C(N=C2CC1)SC4=C3NC(=O)C=C4O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC2=CC3=C(N=C2CC1)SC4=C3NC(=O)C=C4O" }, { 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 "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 -1 } } }