PC-Compounds ::= { { id { id cid 11834395 }, 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 }, element { s, s, s, o, o, o, 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, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15 }, aid2 { 9, 11, 10, 24, 12, 15, 7, 22, 8, 23, 11, 8, 9, 16, 10, 17, 18, 19, 20, 21, 12, 13, 14, 25, 15, 26, 27 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 9, below 16, parity any, type tetrahedral }, tetrahedral { center 8, above 5, top 7, bottom 10, below 17, parity any, type tetrahedral } }, 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 }, conformers { { x { { 4777, 10, -3 }, { 8046, 10, -3 }, { 2809, 10, -3 }, { 51928, 10, -4 }, { 76302, 10, -4 }, { 53122, 10, -4 }, { 5936, 10, -3 }, { 6887, 10, -3 }, { 57281, 10, -4 }, { 70949, 10, -4 }, { 45691, 10, -4 }, { 3618, 10, -3 }, { 3309, 10, -3 }, { 2309, 10, -3 }, { 2, 10, 0 }, { 53463, 10, -4 }, { 67581, 10, -4 }, { 63477, 10, -4 }, { 58144, 10, -4 }, { 64753, 10, -4 }, { 70086, 10, -4 }, { 53217, 10, -4 }, { 82198, 10, -4 }, { 81749, 10, -4 }, { 36734, 10, -4 }, { 19446, 10, -4 }, { 14103, 10, -4 } }, y { { 6258, 10, -4 }, { -22576, 10, -4 }, { 13252, 10, -4 }, { -13305, 10, -4 }, { -3013, 10, -4 }, { 22731, 10, -4 }, { -6614, 10, -4 }, { -9704, 10, -4 }, { 3168, 10, -4 }, { -19485, 10, -4 }, { 16039, 10, -4 }, { 1913, 10, -3 }, { 2864, 10, -3 }, { 2864, 10, -3 }, { 1913, 10, -3 }, { -4698, 10, -4 }, { -3639, 10, -4 }, { 3384, 10, -4 }, { 9307, 10, -4 }, { -19702, 10, -4 }, { -25625, 10, -4 }, { -1937, 10, -3 }, { -4929, 10, -4 }, { -2864, 10, -3 }, { 33656, 10, -4 }, { 33656, 10, -4 }, { 17214, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic }, aid1 { 3, 3, 7, 8, 12, 13, 14 }, aid2 { 12, 15, 4, 5, 13, 14, 15 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 213, 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 6 }, { 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 3 }, { 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 6 }, { 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 '00000371C07030006000000000000000000000000001200000000000 00000000000000018000001A04000800000814A4D002B0018000020C8C00205200000300802408 104888190000C8093032A015108041002080002989860800000000000000000000000000000000 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 "S-(2,3-dihydroxy-4-sulfanyl-butyl) thiophene-2-carbothioate" }, { 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 "2-thiophenecarbothioic acid S-(2,3-dihydroxy-4-mercaptobutyl) ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "S-(2,3-dihydroxy-4-sulfanylbutyl) thiophene-2-carbothioate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "S-(2,3-dihydroxy-4-sulfanylbutyl) thiophene-2-carbothioate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "S-[2,3-bis(oxidanyl)-4-sulfanyl-butyl] thiophene-2-carbothioate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "thiophene-2-carbothioic acid S-(2,3-dihydroxy-4-mercapto-butyl) ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C9H12O3S3/c10-6(4-13)7(11)5-15-9(12)8-2-1-3-14-8/ h1-3,6-7,10-11,13H,4-5H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "QRUCCBJNKMZJKZ-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 { 14, 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 "263.99485776" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C9H12O3S3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "264.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CSC(=C1)C(=O)SCC(C(CS)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CSC(=C1)C(=O)SCC(C(CS)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 { 112, 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 "263.99485776" } }, count { heavy-atom 15, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }