PC-Compounds ::= { { id { id cid 55781076 }, 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, 55, 56 }, element { s, s, o, o, o, o, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 18, 21, 21, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 16, 18, 19, 21, 15, 25, 14, 32, 20, 30, 11, 20, 38, 19, 22, 30, 31, 50, 11, 12, 13, 34, 35, 14, 36, 17, 37, 15, 17, 19, 23, 39, 20, 24, 22, 26, 27, 24, 40, 41, 30, 42, 43, 28, 44, 29, 45, 29, 46, 47, 33, 48, 49, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, 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, 55, 56 }, conformers { { x { { 68497, 10, -4 }, { 46783, 10, -4 }, { 139865, 10, -4 }, { 123684, 10, -4 }, { 85052, 10, -4 }, { 158136, 10, -4 }, { 95233, 10, -4 }, { 46783, 10, -4 }, { 165181, 10, -4 }, { 112458, 10, -4 }, { 103323, 10, -4 }, { 113504, 10, -4 }, { 120549, 10, -4 }, { 122639, 10, -4 }, { 130729, 10, -4 }, { 62619, 10, -4 }, { 129684, 10, -4 }, { 78007, 10, -4 }, { 52619, 10, -4 }, { 86097, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 68497, 10, -4 }, { 78007, 10, -4 }, { 147955, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 15709, 10, -3 }, { 174316, 10, -4 }, { 115594, 10, -4 }, { 182406, 10, -4 }, { 10679, 10, -3 }, { 98863, 10, -4 }, { 108488, 10, -4 }, { 119901, 10, -4 }, { 95881, 10, -4 }, { 1347, 10, -2 }, { 66581, 10, -4 }, { 83023, 10, -4 }, { 151422, 10, -4 }, { 143495, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 170849, 10, -4 }, { 178776, 10, -4 }, { 164533, 10, -4 }, { 11195, 10, -3 }, { 110578, 10, -4 }, { 119239, 10, -4 }, { 186051, 10, -4 }, { 187422, 10, -4 }, { 178762, 10, -4 } }, y { { 8286, 10, -4 }, { 8243, 10, -4 }, { -3385, 10, -4 }, { -15141, 10, -4 }, { 21019, 10, -4 }, { -1152, 10, -3 }, { 7006, 10, -4 }, { -7852, 10, -4 }, { 4303, 10, -4 }, { 8817, 10, -4 }, { 12884, 10, -4 }, { -1128, 10, -4 }, { 14695, 10, -4 }, { -5196, 10, -4 }, { 682, 10, -4 }, { 196, 10, -4 }, { 10627, 10, -4 }, { 5196, 10, -4 }, { 196, 10, -4 }, { 11074, 10, -4 }, { 5196, 10, -4 }, { -4804, 10, -4 }, { -7894, 10, -4 }, { -4804, 10, -4 }, { 2493, 10, -4 }, { 10196, 10, -4 }, { -9804, 10, -4 }, { 5196, 10, -4 }, { -4804, 10, -4 }, { -1575, 10, -4 }, { 236, 10, -4 }, { -21019, 10, -4 }, { 6113, 10, -4 }, { 18024, 10, -4 }, { 17191, 10, -4 }, { -4773, 10, -4 }, { 20861, 10, -4 }, { 84, 10, -3 }, { 14272, 10, -4 }, { -13791, 10, -4 }, { -8448, 10, -4 }, { 7633, 10, -4 }, { 6799, 10, -4 }, { 16396, 10, -4 }, { -16004, 10, -4 }, { 8296, 10, -4 }, { -7904, 10, -4 }, { -4904, 10, -4 }, { -4071, 10, -4 }, { 10469, 10, -4 }, { -16003, 10, -4 }, { -24663, 10, -4 }, { -26035, 10, -4 }, { 1098, 10, -4 }, { 9758, 10, -4 }, { 11129, 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 }, aid1 { 1, 1, 2, 2, 8, 8, 10, 10, 12, 13, 14, 15, 16, 18, 21, 21, 22, 23, 26, 27, 28 }, aid2 { 16, 18, 19, 21, 19, 22, 12, 13, 14, 17, 15, 17, 23, 24, 22, 26, 27, 24, 28, 29, 29 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 67, 10, 1 } }, { 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 2 }, { 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 9 }, { 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 0000000000005801FC00001E04100000000C0CE1DE0632C7B2C81408AC032572540283F8A0652A 384898BD7EECD80F26B2E4B59F87392AE4D611FAE987B8D8120E20000100000041004000020000 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 "5-(1,3-benzothiazol-2-yl)-N-[[4-[2-(ethylamino)-2-oxo-etho xy]-3-methoxy-phenyl]methyl]thiophene-2-carboxamide" }, { 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 "5-(1,3-benzothiazol-2-yl)-N-[[4-[2-(ethylamino)-2-oxoethox y]-3-methoxyphenyl]methyl]-2-thiophenecarboxamide" }, { 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 "5-(1,3-benzothiazol-2-yl)-N-[[4-[2-(ethylamino)-2-o xoethoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide" }, { 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 "5-(1,3-benzothiazol-2-yl)-N-[[4-[2-(ethylamino)-2-oxoethox y]-3-methoxyphenyl]methyl]thiophene-2-carboxamide" }, { 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 "5-(1,3-benzothiazol-2-yl)-N-[[4-[2-(ethylamino)-2-oxidanyl idene-ethoxy]-3-methoxy-phenyl]methyl]thiophene-2-carboxamide" }, { 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 "5-(1,3-benzothiazol-2-yl)-N-[4-[2-(ethylamino)-2-keto-etho xy]-3-methoxy-benzyl]thiophene-2-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H23N3O4S2/c1-3-25-22(28)14-31-17-9-8-15(12-18( 17)30-2)13-26-23(29)20-10-11-21(32-20)24-27-16-6-4-5-7-19(16)33-24/h4-12H,3,13 -14H2,1-2H3,(H,25,28)(H,26,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "TWHHKZGWKXDONS-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 { 45, 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 "481.11299857" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H23N3O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "481.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCNC(=O)COC1=C(C=C(C=C1)CNC(=O)C2=CC=C(S2)C3=NC4=CC=CC=C4S 3)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCNC(=O)COC1=C(C=C(C=C1)CNC(=O)C2=CC=C(S2)C3=NC4=CC=CC=C4S 3)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 { 146, 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 "481.11299857" } }, count { heavy-atom 33, 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 } } }