PC-Compounds ::= { { id { id cid 58535242 }, 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 }, element { s, s, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 23 }, aid2 { 3, 4, 5, 9, 10, 15, 23, 12, 15, 8, 22, 36, 10, 11, 12, 13, 16, 14, 14, 24, 25, 17, 26, 27, 28, 18, 19, 20, 29, 21, 30, 22, 31, 22, 32, 33, 34, 35 }, order { single, double, double, single, single, single, single, single, double, double, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, 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, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { 3732, 10, -3 }, { 55443, 10, -4 }, { 3732, 10, -3 }, { 2732, 10, -3 }, { 4732, 10, -3 }, { 55443, 10, -4 }, { 101279, 10, -4 }, { 106279, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 61279, 10, -4 }, { 2, 10, 0 }, { 71279, 10, -4 }, { 76279, 10, -4 }, { 76279, 10, -4 }, { 86279, 10, -4 }, { 86279, 10, -4 }, { 91279, 10, -4 }, { 2866, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 73179, 10, -4 }, { 73179, 10, -4 }, { 89379, 10, -4 }, { 89379, 10, -4 }, { 3176, 10, -3 }, { 23291, 10, -4 }, { 2556, 10, -3 }, { 112479, 10, -4 } }, y { { 75, 10, -2 }, { -4453, 10, -4 }, { 175, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { -20547, 10, -4 }, { -125, 10, -2 }, { -2116, 10, -3 }, { -25, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -225, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { -2116, 10, -3 }, { -384, 10, -3 }, { -2116, 10, -3 }, { -384, 10, -3 }, { -125, 10, -2 }, { 225, 10, -2 }, { -206, 10, -2 }, { -287, 10, -2 }, { 2869, 10, -4 }, { 6, 10, -2 }, { -7869, 10, -4 }, { -2653, 10, -3 }, { 153, 10, -3 }, { -2653, 10, -3 }, { 153, 10, -3 }, { 27869, 10, -4 }, { 256, 10, -2 }, { 17131, 10, -4 }, { -2116, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 6, 6, 9, 9, 10, 11, 12, 13, 17, 17, 18, 19, 20, 21 }, aid2 { 10, 15, 12, 15, 10, 11, 12, 13, 14, 14, 18, 19, 20, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 529, 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 7 }, { 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 1 }, { 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 4 }, { 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 '00000371C07330006000000000000000000000000001600000003060 0000000000005801F400001E04180000000C08815E0232C1B20A100AA60324624470C3F0E0610A 380898343064980820A2E0919184200C608000E8C8071080000E08000080200403001000010040 080600000000000000'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 "methyl 2-(4-diazenylphenyl)-6-methyl-1,3-benzothiazole-7-sulfonate" }, { 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 "2-(4-diazenylphenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid methyl ester" }, { 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 "methyl 2-(4-diazenylphenyl)-6-methyl-1,3-benzothiazole-7-sulfonate" }, { 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 "methyl 2-(4-diazenylphenyl)-6-methyl-1,3-benzothiazole-7-sulfonate" }, { 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 "methyl 2-(4-diazenylphenyl)-6-methyl-1,3-benzothiazole-7-sulfonate" }, { 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 "2-(4-diazenylphenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H13N3O3S2/c1-9-3-8-12-13(14(9)23(19,20)21-2)22 -15(17-12)10-4-6-11(18-16)7-5-10/h3-8,16H,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CXKPGAIQPFXMEN-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 { 43, 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 "347.03983363" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H13N3O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "347.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N=N)S(=O)(=O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N=N)S(=O)(=O)OC" }, { 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 { 129, 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 "347.03983363" } }, count { heavy-atom 23, 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 } } }