PC-Compounds ::= { { id { id cid 58612662 }, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, element { s, s, o, o, o, n, n, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29 }, aid2 { 3, 4, 5, 8, 9, 12, 39, 10, 12, 22, 23, 9, 11, 10, 13, 14, 16, 15, 14, 30, 31, 17, 18, 32, 33, 34, 20, 35, 21, 36, 20, 21, 22, 37, 38, 40, 25, 26, 27, 28, 29, 27, 41, 28, 42, 43, 44, 45, 46, 47 }, order { single, double, double, single, single, single, single, single, double, double, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 3732, 10, -3 }, { 55443, 10, -4 }, { 3732, 10, -3 }, { 2732, 10, -3 }, { 4732, 10, -3 }, { 55443, 10, -4 }, { 106279, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 61279, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 71279, 10, -4 }, { 2, 10, 0 }, { 76279, 10, -4 }, { 76279, 10, -4 }, { 91279, 10, -4 }, { 86279, 10, -4 }, { 86279, 10, -4 }, { 101279, 10, -4 }, { 116279, 10, -4 }, { 136279, 10, -4 }, { 121279, 10, -4 }, { 121279, 10, -4 }, { 131279, 10, -4 }, { 131279, 10, -4 }, { 146279, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 73179, 10, -4 }, { 73179, 10, -4 }, { 89379, 10, -4 }, { 89379, 10, -4 }, { 31951, 10, -4 }, { 104379, 10, -4 }, { 118179, 10, -4 }, { 118179, 10, -4 }, { 134379, 10, -4 }, { 134379, 10, -4 }, { 146279, 10, -4 }, { 152479, 10, -4 }, { 146279, 10, -4 } }, y { { 1211, 10, -3 }, { 158, 10, -4 }, { 2211, 10, -3 }, { 1211, 10, -3 }, { 1211, 10, -3 }, { -15937, 10, -4 }, { -1655, 10, -3 }, { 211, 10, -3 }, { -289, 10, -3 }, { -1289, 10, -3 }, { -289, 10, -3 }, { -789, 10, -3 }, { -1789, 10, -3 }, { -1289, 10, -3 }, { -789, 10, -3 }, { 211, 10, -3 }, { -1655, 10, -3 }, { 771, 10, -4 }, { -789, 10, -3 }, { -1655, 10, -3 }, { 771, 10, -4 }, { -789, 10, -3 }, { -1655, 10, -3 }, { -1655, 10, -3 }, { -2521, 10, -3 }, { -789, 10, -3 }, { -2521, 10, -3 }, { -789, 10, -3 }, { -1655, 10, -3 }, { -2409, 10, -3 }, { -1599, 10, -3 }, { 748, 10, -3 }, { 521, 10, -3 }, { -3259, 10, -4 }, { -21919, 10, -4 }, { 614, 10, -3 }, { -21919, 10, -4 }, { 614, 10, -3 }, { 2521, 10, -3 }, { -252, 10, -3 }, { -3058, 10, -3 }, { -252, 10, -3 }, { -3058, 10, -3 }, { -252, 10, -3 }, { -2275, 10, -3 }, { -1655, 10, -3 }, { -1035, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 6, 6, 8, 8, 9, 10, 11, 13, 15, 15, 17, 18, 19, 19, 23, 23, 24, 24, 25, 26 }, aid2 { 9, 12, 10, 12, 9, 11, 10, 13, 14, 14, 17, 18, 20, 21, 20, 21, 25, 26, 27, 28, 27, 28 } } } } } }, 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 { 677, 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 6 }, { 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 1 }, { 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 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 "2021.10.14" }, value binary '00000371E07B30006000000000000000000000000001600000003060 C000000000005801F400001C04000800000C08C15E0432C1B208108AA40334634470C3F0E0610A 380898343064980820A2E0919184200C608000E8C8071080000E48000080200403009000010040 080600000000000000'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 "6-methyl-2-[4-(p-tolyliminomethyl)phenyl]-1,3-benzothiazol e-7-sulfonic 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 "6-methyl-2-[4-[(4-methylphenyl)iminomethyl]phenyl]-1,3-ben zothiazole-7-sulfonic 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 "6-methyl-2-[4-[(4-methylphenyl)iminomethyl]phenyl]-1,3-ben zothiazole-7-sulfonic 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 "6-methyl-2-[4-[(4-methylphenyl)iminomethyl]phenyl]-1,3-ben zothiazole-7-sulfonic 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 "6-methyl-2-[4-[(4-methylphenyl)iminomethyl]phenyl]-1,3-ben zothiazole-7-sulfonic 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 "6-methyl-2-[4-(p-tolyliminomethyl)phenyl]-1,3-benzothiazol e-7-sulfonic 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/C22H18N2O3S2/c1-14-3-10-18(11-4-14)23-13-16-6-8-1 7(9-7-16)22-24-19-12-5-15(2)21(20(19)28-22)29(25,26)27/h3-13H,1-2H3,(H,25,26,2 7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CVBISCNAVZFAQU-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 { 48, 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 "422.07588479" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H18N2O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "422.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)N=CC2=CC=C(C=C2)C3=NC4=C(S3)C(=C(C=C4)C)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 "CC1=CC=C(C=C1)N=CC2=CC=C(C=C2)C3=NC4=C(S3)C(=C(C=C4)C)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 { 116, 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 "422.07588479" } }, count { heavy-atom 29, 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 } } }