PC-Compounds ::= { { id { id cid 16103465 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { s, s, s, o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14 }, aid2 { 7, 9, 6, 12, 8, 13, 15, 21, 15, 7, 8, 10, 9, 11, 12, 14, 13, 16, 17, 15, 18, 19, 20 }, order { single, single, single, single, single, single, single, single, double, double, single, single, double, single, double, single, double, single, single, single, 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 }, conformers { { x { { 46095, 10, -4 }, { 23064, 10, -4 }, { 44191, 10, -4 }, { 69955, 10, -4 }, { 55942, 10, -4 }, { 33004, 10, -4 }, { 36095, 10, -4 }, { 41095, 10, -4 }, { 49185, 10, -4 }, { 28037, 10, -4 }, { 57212, 10, -4 }, { 2, 10, 0 }, { 54132, 10, -4 }, { 2802, 10, -3 }, { 6001, 10, -3 }, { 63112, 10, -4 }, { 14103, 10, -4 }, { 3422, 10, -3 }, { 28009, 10, -4 }, { 2182, 10, -3 }, { 73599, 10, -4 } }, y { { 13115, 10, -4 }, { 363, 10, -3 }, { -1172, 10, -3 }, { -18756, 10, -4 }, { -28937, 10, -4 }, { 3604, 10, -4 }, { 13115, 10, -4 }, { -2274, 10, -4 }, { 3604, 10, -4 }, { 18937, 10, -4 }, { -226, 10, -3 }, { 13087, 10, -4 }, { -11711, 10, -4 }, { 28937, 10, -4 }, { -19802, 10, -4 }, { -354, 10, -4 }, { 15003, 10, -4 }, { 28948, 10, -4 }, { 35137, 10, -4 }, { 28926, 10, -4 }, { -23772, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 3, 3, 6, 6, 7, 8, 9, 10, 11 }, aid2 { 7, 9, 6, 12, 8, 13, 7, 8, 10, 9, 11, 12, 13 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 296, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371807030006000000000000000000000000001224480000000 0000000012240001FE00001A04000800000C0084D800B209800002088C0220D208000300802408 104088190008C8082632A0151080710024C00128998788C8E08C00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "9-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6 ),4,9-tetraene-4-carboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "9-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6 ),4,9-tetraene-4-carboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "9-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]unde ca-1(8),2(6),4,9-tetraene-4-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "9-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6 ),4,9-tetraene-4-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "9-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6 ),4,9-tetraene-4-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "9-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6 ),4,9-tetraene-4-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C10H6O2S3/c1-4-3-13-9-7(4)14-5-2-6(10(11)12)15-8( 5)9/h2-3H,1H3,(H,11,12)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "RMXAUUNISHIARO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "253.95299295" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C10H6O2S3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "254.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CSC2=C1SC3=C2SC(=C3)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CSC2=C1SC3=C2SC(=C3)C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 122, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "253.95299295" } }, count { heavy-atom 15, 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 } } }