PC-Compounds ::= { { id { id cid 17314473 }, 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, 57, 58, 59, 60, 61, 62 }, element { 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 15, 15, 15, 19, 19, 19, 20, 20, 21, 21, 21, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 35, 35, 36 }, aid2 { 13, 14, 18, 16, 28, 17, 29, 20, 21, 16, 17, 22, 13, 18, 40, 18, 22, 43, 12, 14, 15, 13, 16, 17, 37, 38, 39, 22, 24, 25, 26, 27, 23, 41, 42, 30, 31, 26, 44, 27, 45, 46, 47, 32, 48, 49, 35, 50, 51, 33, 52, 34, 53, 54, 55, 56, 36, 57, 36, 58, 59, 60, 61, 62 }, order { single, single, double, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 48556, 10, -4 }, { 39326, 10, -4 }, { 81678, 10, -4 }, { 35823, 10, -4 }, { 39326, 10, -4 }, { 76326, 10, -4 }, { 49836, 10, -4 }, { 30665, 10, -4 }, { 56646, 10, -4 }, { 47986, 10, -4 }, { 61646, 10, -4 }, { 64736, 10, -4 }, { 56646, 10, -4 }, { 51646, 10, -4 }, { 67524, 10, -4 }, { 74247, 10, -4 }, { 45768, 10, -4 }, { 47986, 10, -4 }, { 39326, 10, -4 }, { 39326, 10, -4 }, { 30665, 10, -4 }, { 39326, 10, -4 }, { 30665, 10, -4 }, { 30665, 10, -4 }, { 47986, 10, -4 }, { 30665, 10, -4 }, { 47986, 10, -4 }, { 91189, 10, -4 }, { 29945, 10, -4 }, { 22005, 10, -4 }, { 39326, 10, -4 }, { 9862, 10, -3 }, { 22005, 10, -4 }, { 39326, 10, -4 }, { 2, 10, 0 }, { 30665, 10, -4 }, { 7254, 10, -3 }, { 71168, 10, -4 }, { 62508, 10, -4 }, { 62016, 10, -4 }, { 28545, 10, -4 }, { 2456, 10, -3 }, { 53355, 10, -4 }, { 25296, 10, -4 }, { 53355, 10, -4 }, { 25296, 10, -4 }, { 53355, 10, -4 }, { 88278, 10, -4 }, { 96075, 10, -4 }, { 35518, 10, -4 }, { 28236, 10, -4 }, { 16636, 10, -4 }, { 44695, 10, -4 }, { 102769, 10, -4 }, { 103228, 10, -4 }, { 94472, 10, -4 }, { 16636, 10, -4 }, { 44695, 10, -4 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 }, { 30665, 10, -4 } }, y { { 42071, 10, -4 }, { 26193, 10, -4 }, { 45672, 10, -4 }, { 58626, 10, -4 }, { -33807, 10, -4 }, { 29199, 10, -4 }, { 68807, 10, -4 }, { 11193, 10, -4 }, { 26193, 10, -4 }, { 11193, 10, -4 }, { 51581, 10, -4 }, { 42071, 10, -4 }, { 36193, 10, -4 }, { 51581, 10, -4 }, { 59672, 10, -4 }, { 38981, 10, -4 }, { 59672, 10, -4 }, { 21193, 10, -4 }, { -3807, 10, -4 }, { -23807, 10, -4 }, { -38807, 10, -4 }, { 6193, 10, -4 }, { -48807, 10, -4 }, { -8807, 10, -4 }, { -8807, 10, -4 }, { -18807, 10, -4 }, { -18807, 10, -4 }, { 42582, 10, -4 }, { 66716, 10, -4 }, { -53807, 10, -4 }, { -53807, 10, -4 }, { 49273, 10, -4 }, { -63807, 10, -4 }, { -63807, 10, -4 }, { 65671, 10, -4 }, { -68807, 10, -4 }, { 56027, 10, -4 }, { 64688, 10, -4 }, { 63316, 10, -4 }, { 23093, 10, -4 }, { -32981, 10, -4 }, { -39884, 10, -4 }, { 8093, 10, -4 }, { -5707, 10, -4 }, { -5707, 10, -4 }, { -21907, 10, -4 }, { -21907, 10, -4 }, { 37108, 10, -4 }, { 38765, 10, -4 }, { 69434, 10, -4 }, { 72676, 10, -4 }, { -50707, 10, -4 }, { -50707, 10, -4 }, { 44666, 10, -4 }, { 53422, 10, -4 }, { 53881, 10, -4 }, { -66907, 10, -4 }, { -66907, 10, -4 }, { 71837, 10, -4 }, { 65023, 10, -4 }, { 59505, 10, -4 }, { -75007, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 11, 11, 12, 19, 19, 20, 20, 23, 23, 24, 25, 30, 31, 33, 34 }, aid2 { 13, 14, 12, 14, 13, 24, 25, 26, 27, 30, 31, 26, 27, 33, 34, 36, 36 } } } } } }, 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 { 768, 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 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 11 }, { 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 '00000371E07B38006000000000000000000000000001200000003060 0000000000000001D000001E04100000000C04A1D802338F82C004088C0221D258008308806528 19088811064CC88C263AE4B59B8639A8EEC11368E9E798FF2ACEA0000000000000004000000000 000000000000000000'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 "diethyl 5-[(4-benzyloxybenzoyl)carbamothioylamino]-3-methyl-thiophene-2,4-dicarboxyla te" }, { 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 "3-methyl-5-[[[[oxo-(4-phenylmethoxyphenyl)methyl]amino]-su lfanylidenemethyl]amino]thiophene-2,4-dicarboxylic acid diethyl 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 "diethyl 3-methyl-5-[(4-phenylmethoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarbox ylate" }, { 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 "diethyl 3-methyl-5-[(4-phenylmethoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarbox ylate" }, { 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 "diethyl 3-methyl-5-[(4-phenylmethoxyphenyl)carbonylcarbamothioylamino]thiophene-2,4-d icarboxylate" }, { 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-[(4-benzoxybenzoyl)thiocarbamoylamino]-3-methyl-thiophen e-2,4-dicarboxylic acid diethyl 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/C26H26N2O6S2/c1-4-32-24(30)20-16(3)21(25(31)33-5- 2)36-23(20)28-26(35)27-22(29)18-11-13-19(14-12-18)34-15-17-9-7-6-8-10-17/h6-14 H,4-5,15H2,1-3H3,(H2,27,28,29,35)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XTKDFJPUCMYFCD-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 "526.12322890" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H26N2O6S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "526.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=S)NC(=O)C2=CC=C(C=C2)OCC 3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=S)NC(=O)C2=CC=C(C=C2)OCC 3=CC=CC=C3" }, { 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 { 163, 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 "526.12322890" } }, count { heavy-atom 36, 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 } } }