PC-Compounds ::= { { id { id cid 45267187 }, 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, 48, 49, 50, 51, 52, 53, 54 }, element { s, s, s, o, 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, c, c, c, h, h, 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, 3, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 4, 5, 8, 10, 12, 26, 19, 22, 25, 33, 27, 34, 12, 35, 19, 23, 15, 16, 14, 17, 18, 13, 19, 20, 21, 24, 17, 36, 18, 37, 38, 39, 26, 40, 25, 41, 23, 29, 30, 28, 42, 27, 43, 28, 44, 31, 45, 32, 46, 32, 47, 48, 49, 50, 51, 52, 53, 54 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, double, single, single, 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, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 72098, 10, -4 }, { 78007, 10, -4 }, { 46783, 10, -4 }, { 64666, 10, -4 }, { 79529, 10, -4 }, { 125117, 10, -4 }, { 118937, 10, -4 }, { 65406, 10, -4 }, { 46783, 10, -4 }, { 78789, 10, -4 }, { 92172, 10, -4 }, { 68497, 10, -4 }, { 62619, 10, -4 }, { 98863, 10, -4 }, { 75699, 10, -4 }, { 88571, 10, -4 }, { 8239, 10, -3 }, { 95262, 10, -4 }, { 52619, 10, -4 }, { 68497, 10, -4 }, { 108644, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 95773, 10, -4 }, { 115336, 10, -4 }, { 78007, 10, -4 }, { 112246, 10, -4 }, { 102464, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 128207, 10, -4 }, { 115847, 10, -4 }, { 59342, 10, -4 }, { 69634, 10, -4 }, { 90486, 10, -4 }, { 80474, 10, -4 }, { 101326, 10, -4 }, { 66581, 10, -4 }, { 11056, 10, -3 }, { 89708, 10, -4 }, { 83023, 10, -4 }, { 100548, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 122311, 10, -4 }, { 130123, 10, -4 }, { 134104, 10, -4 }, { 121743, 10, -4 }, { 113931, 10, -4 }, { 10995, 10, -3 } }, y { { -13249, 10, -4 }, { -33281, 10, -4 }, { -30234, 10, -4 }, { -6558, 10, -4 }, { -19941, 10, -4 }, { 1975, 10, -3 }, { 38771, 10, -4 }, { -20681, 10, -4 }, { -46329, 10, -4 }, { -5818, 10, -4 }, { 9045, 10, -4 }, { -30191, 10, -4 }, { -38281, 10, -4 }, { 16476, 10, -4 }, { 3693, 10, -4 }, { -7897, 10, -4 }, { 11124, 10, -4 }, { -465, 10, -4 }, { -38281, 10, -4 }, { -46372, 10, -4 }, { 14397, 10, -4 }, { -33281, 10, -4 }, { -43281, 10, -4 }, { 25987, 10, -4 }, { 21829, 10, -4 }, { -43281, 10, -4 }, { 31339, 10, -4 }, { 33418, 10, -4 }, { -28281, 10, -4 }, { -48281, 10, -4 }, { -33281, 10, -4 }, { -43281, 10, -4 }, { 10239, 10, -4 }, { 48281, 10, -4 }, { -19392, 10, -4 }, { 4982, 10, -4 }, { -13794, 10, -4 }, { 17021, 10, -4 }, { -1755, 10, -4 }, { -52268, 10, -4 }, { 8501, 10, -4 }, { 27276, 10, -4 }, { -46926, 10, -4 }, { 39315, 10, -4 }, { -22081, 10, -4 }, { -54481, 10, -4 }, { -30181, 10, -4 }, { -46381, 10, -4 }, { 8323, 10, -4 }, { 4343, 10, -4 }, { 12155, 10, -4 }, { 50197, 10, -4 }, { 54178, 10, -4 }, { 46366, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, 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, 3, 3, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 16, 20, 21, 22, 22, 23, 24, 25, 27, 29, 30, 31 }, aid2 { 12, 26, 19, 22, 19, 23, 15, 16, 17, 18, 13, 20, 21, 24, 17, 18, 26, 25, 23, 29, 30, 28, 27, 28, 31, 32, 32 } } } } } }, 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 { 771, 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 8 }, { 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 7 }, { 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 '00000371E07B38006000000000000000000000000001624000003060 C000000000005801FC00001E04104000000C0C85DE02B2C7B248140AA40324624470C3F8B0612A 3948983C36EC980D26A2E4F19B84302A64C011EAE80790C0F00EB0000100000041006000020000 008200000000000000'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 "N-[3-(1,3-benzothiazol-2-yl)-2-thienyl]-4-(3,4-dimethoxyph enyl)benzenesulfonamide" }, { 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 "N-[3-(1,3-benzothiazol-2-yl)-2-thiophenyl]-4-(3,4-dimethox yphenyl)benzenesulfonamide" }, { 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 "N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,4-d imethoxyphenyl)benzenesulfonamide" }, { 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 "N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,4-dimethox yphenyl)benzenesulfonamide" }, { 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 "N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,4-dimethox yphenyl)benzenesulfonamide" }, { 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 "N-[3-(1,3-benzothiazol-2-yl)-2-thienyl]-4-(3,4-dimethoxyph enyl)benzenesulfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H20N2O4S3/c1-30-21-12-9-17(15-22(21)31-2)16-7- 10-18(11-8-16)34(28,29)27-25-19(13-14-32-25)24-26-20-5-3-4-6-23(20)33-24/h3-15 ,27H,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IFOKCLHRMONNAK-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 { 61, 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 "508.05852064" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H20N2O4S3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "508.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)NC3=C(C=CS3)C4=NC5=C C=CC=C5S4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)NC3=C(C=CS3)C4=NC5=C C=CC=C5S4)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 { 142, 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 "508.05852064" } }, count { heavy-atom 34, 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 } } }