PC-Compounds ::= { { id { id cid 40600 }, 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, 35, 36, 37, 38 }, element { s, s, s, s, o, o, o, o, o, o, n, n, c, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 4, 5, 6, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26 }, aid2 { 5, 7, 8, 15, 6, 9, 10, 16, 27, 28, 37, 38, 23, 27, 24, 28, 15, 17, 19, 16, 18, 20, 21, 22, 18, 29, 30, 25, 31, 26, 32, 23, 33, 24, 34, 25, 26, 35, 36 }, order { single, double, double, single, single, double, double, single, double, double, single, single, single, double, single, double, double, single, single, double, single, single, single, single, double, single, single, double, single, double, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 17, ltop 13, lbottom 29, right 18, rtop 14, rbottom 30, parity any, type planar } }, 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, 35, 36, 37, 38 }, conformers { { x { { 80622, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 90622, 10, -4 }, { 70622, 10, -4 }, { 2732, 10, -3 }, { 4732, 10, -3 }, { 97942, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 66592, 10, -4 }, { 5135, 10, -3 }, { 94651, 10, -4 }, { 23291, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 85991, 10, -4 }, { 31951, 10, -4 } }, y { { 125, 10, -2 }, { -125, 10, -2 }, { -375, 10, -2 }, { 375, 10, -2 }, { 225, 10, -2 }, { -225, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { 175, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { -175, 10, -2 }, { 175, 10, -2 }, { -275, 10, -2 }, { 275, 10, -2 }, { 87, 10, -2 }, { -87, 10, -2 }, { -156, 10, -2 }, { 156, 10, -2 }, { 6, 10, -2 }, { -6, 10, -2 }, { -237, 10, -2 }, { 237, 10, -2 }, { 256, 10, -2 }, { -256, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 14, 15, 16, 17, 19, 20, 21, 22, 23, 24 }, aid2 { 15, 19, 16, 20, 21, 22, 18, 25, 26, 23, 24, 25, 26 } } } } } }, 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 { 818, 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 10 }, { 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 2 }, { 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 6 }, { 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 '00000371C07B38007000000000000000000000000000000000003060 00000000000000014000001C04000800000C0881580030C182000082A40224424470C200402002 0008881800648808202280919180200460800008C8071080000E08000000200400001000000040 080000000000000000'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 "5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfo-phenyl)vin yl]benzenesulfonic acid" }, { 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 "5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfophenyl)ethe nyl]benzenesulfonic acid" }, { 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 "5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfophenyl)ethe nyl]benzenesulfonic acid" }, { 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 "5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfophenyl)ethe nyl]benzenesulfonic acid" }, { 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 "5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfo-phenyl)eth enyl]benzenesulfonic acid" }, { 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 "5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfo-phenyl)vin yl]besylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11( 15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YSCNMFDFYJUPEF-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 { 45, 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 "453.94217074" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H10N2O6S4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "454.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=C(C=C1N=C=S)S(=O)(=O)O)C=CC2=C(C=C(C=C2)N=C=S)S(=O) (=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=C(C=C1N=C=S)S(=O)(=O)O)C=CC2=C(C=C(C=C2)N=C=S)S(=O) (=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 214, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "453.94217074" } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }