PC-Compounds ::= { { id { id cid 19686844 }, 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 }, 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, 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, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 23, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 16, 20, 14, 15, 17, 28, 24, 32, 24, 10, 11, 14, 12, 13, 15, 14, 16, 41, 12, 33, 34, 13, 35, 36, 37, 38, 39, 40, 17, 18, 22, 19, 24, 20, 21, 23, 26, 27, 25, 42, 43, 44, 45, 28, 48, 29, 46, 30, 47, 49, 31, 50, 31, 51, 52, 53, 54, 55 }, order { single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 57281, 10, -4 }, { 66511, 10, -4 }, { 4919, 10, -3 }, { 67556, 10, -4 }, { 29511, 10, -4 }, { 24158, 10, -4 }, { 57851, 10, -4 }, { 57851, 10, -4 }, { 4919, 10, -3 }, { 4919, 10, -3 }, { 66511, 10, -4 }, { 4919, 10, -3 }, { 66511, 10, -4 }, { 57851, 10, -4 }, { 57851, 10, -4 }, { 4919, 10, -3 }, { 66511, 10, -4 }, { 411, 10, -2 }, { 4419, 10, -3 }, { 5419, 10, -3 }, { 38313, 10, -4 }, { 75646, 10, -4 }, { 60068, 10, -4 }, { 3159, 10, -3 }, { 82338, 10, -4 }, { 4238, 10, -3 }, { 28367, 10, -4 }, { 77338, 10, -4 }, { 36502, 10, -4 }, { 22489, 10, -4 }, { 26557, 10, -4 }, { 2, 10, 0 }, { 43085, 10, -4 }, { 4707, 10, -3 }, { 68631, 10, -4 }, { 72617, 10, -4 }, { 4707, 10, -3 }, { 43085, 10, -4 }, { 72617, 10, -4 }, { 68631, 10, -4 }, { 43821, 10, -4 }, { 76935, 10, -4 }, { 55052, 10, -4 }, { 63712, 10, -4 }, { 65084, 10, -4 }, { 48546, 10, -4 }, { 25846, 10, -4 }, { 88504, 10, -4 }, { 7986, 10, -3 }, { 39024, 10, -4 }, { 16324, 10, -4 }, { 22913, 10, -4 }, { 21916, 10, -4 }, { 14103, 10, -4 }, { 18084, 10, -4 } }, y { { -21538, 10, -4 }, { -566, 10, -3 }, { 4434, 10, -3 }, { 54285, 10, -4 }, { -8666, 10, -4 }, { -25139, 10, -4 }, { 934, 10, -3 }, { 2934, 10, -3 }, { -566, 10, -3 }, { 1434, 10, -3 }, { 1434, 10, -3 }, { 2434, 10, -3 }, { 2434, 10, -3 }, { -66, 10, -3 }, { 3934, 10, -3 }, { -1566, 10, -3 }, { 4434, 10, -3 }, { -21538, 10, -4 }, { -31048, 10, -4 }, { -31048, 10, -4 }, { -39139, 10, -4 }, { 40273, 10, -4 }, { -39139, 10, -4 }, { -18448, 10, -4 }, { 47704, 10, -4 }, { -48274, 10, -4 }, { -38093, 10, -4 }, { 56364, 10, -4 }, { -56364, 10, -4 }, { -46184, 10, -4 }, { -55319, 10, -4 }, { -5576, 10, -4 }, { 15417, 10, -4 }, { 8514, 10, -4 }, { 8514, 10, -4 }, { 15417, 10, -4 }, { 30166, 10, -4 }, { 23263, 10, -4 }, { 23263, 10, -4 }, { 30166, 10, -4 }, { -256, 10, -3 }, { 34208, 10, -4 }, { -42783, 10, -4 }, { -44155, 10, -4 }, { -35494, 10, -4 }, { -48922, 10, -4 }, { -32429, 10, -4 }, { 47056, 10, -4 }, { 62028, 10, -4 }, { -62028, 10, -4 }, { -45536, 10, -4 }, { -60335, 10, -4 }, { 32, 10, -3 }, { -366, 10, -3 }, { -11473, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 16, 17, 18, 19, 21, 21, 22, 25, 26, 27, 29, 30 }, aid2 { 16, 20, 17, 28, 18, 22, 19, 20, 26, 27, 25, 28, 29, 30, 31, 31 } } } } } }, 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 { 695, 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 5 }, { 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 '00000371E07B38006000000000000000000000000001224000003C40 0000000000000001F000001E04100000000C04E1D806338D83C004488C02A9D2D8028308806528 19088811CE4CC88E663AE4B5BF9739A8EEC613F8E9E798DFE28E80000000000000000000000000 000000000000000000'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 "methyl 2-[[4-(furan-2-carbonyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenyl-thi ophene-3-carboxylate" }, { 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 "2-[[[4-[2-furanyl(oxo)methyl]-1-piperazinyl]-sulfanylidene methyl]amino]-5-methyl-4-phenyl-3-thiophenecarboxylic acid methyl ester" }, { 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 "methyl 2-[[4-(furan-2-carbonyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenylthio phene-3-carboxylate" }, { 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 "methyl 2-[[4-(furan-2-carbonyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenylthio phene-3-carboxylate" }, { 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 "methyl 2-[[4-(furan-2-ylcarbonyl)piperazin-1-yl]carbothioylamino]-5-methyl-4-phenyl- thiophene-3-carboxylate" }, { 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 "2-[[4-(2-furoyl)piperazine-1-carbothioyl]amino]-5-methyl-4 -phenyl-thiophene-3-carboxylic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H23N3O4S2/c1-15-18(16-7-4-3-5-8-16)19(22(28)29 -2)20(32-15)24-23(31)26-12-10-25(11-13-26)21(27)17-9-6-14-30-17/h3-9,14H,10-13 H2,1-2H3,(H,24,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NEBZYUBQSDEHGE-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 { 45, 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 "469.11299857" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H23N3O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "469.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C(=C(S1)NC(=S)N2CCN(CC2)C(=O)C3=CC=CO3)C(=O)OC)C4=CC =CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C(=C(S1)NC(=S)N2CCN(CC2)C(=O)C3=CC=CO3)C(=O)OC)C4=CC =CC=C4" }, { 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 { 135, 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 "469.11299857" } }, count { heavy-atom 32, 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 } } }