PC-Compounds ::= { { id { id cid 18278547 }, 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 }, element { s, o, o, o, 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, 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, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 18, 19, 19, 19, 21, 21, 21, 22, 22, 22, 24, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 14, 18, 17, 23, 29, 24, 28, 20, 25, 30, 23, 25, 12, 13, 19, 14, 17, 35, 20, 22, 42, 17, 31, 32, 20, 33, 34, 15, 16, 23, 18, 21, 25, 36, 37, 38, 39, 40, 41, 24, 43, 44, 26, 27, 45, 28, 46, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, double, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 45823, 10, -4 }, { 63776, 10, -4 }, { 32163, 10, -4 }, { 129282, 10, -4 }, { 9766, 10, -3 }, { 34013, 10, -4 }, { 49483, 10, -4 }, { 2, 10, 0 }, { 82797, 10, -4 }, { 58424, 10, -4 }, { 10925, 10, -3 }, { 75366, 10, -4 }, { 92308, 10, -4 }, { 48913, 10, -4 }, { 40823, 10, -4 }, { 32733, 10, -4 }, { 65855, 10, -4 }, { 35823, 10, -4 }, { 80718, 10, -4 }, { 99739, 10, -4 }, { 23222, 10, -4 }, { 116681, 10, -4 }, { 40823, 10, -4 }, { 126192, 10, -4 }, { 29945, 10, -4 }, { 134282, 10, -4 }, { 142372, 10, -4 }, { 139282, 10, -4 }, { 32163, 10, -4 }, { 28135, 10, -4 }, { 80252, 10, -4 }, { 72455, 10, -4 }, { 97194, 10, -4 }, { 89397, 10, -4 }, { 59713, 10, -4 }, { 74654, 10, -4 }, { 79429, 10, -4 }, { 86783, 10, -4 }, { 25138, 10, -4 }, { 17326, 10, -4 }, { 21306, 10, -4 }, { 110539, 10, -4 }, { 111796, 10, -4 }, { 119592, 10, -4 }, { 134282, 10, -4 }, { 148269, 10, -4 }, { 142926, 10, -4 }, { 38363, 10, -4 }, { 32163, 10, -4 }, { 25963, 10, -4 }, { 23119, 10, -4 }, { 2449, 10, -3 }, { 33151, 10, -4 } }, y { { -7536, 10, -4 }, { -11408, 10, -4 }, { 22852, 10, -4 }, { 17, 10, -3 }, { -18611, 10, -4 }, { -24762, 10, -4 }, { 22852, 10, -4 }, { -14581, 10, -4 }, { -5228, 10, -4 }, { 5064, 10, -4 }, { -5739, 10, -4 }, { 1463, 10, -4 }, { -2138, 10, -4 }, { 1974, 10, -4 }, { 7852, 10, -4 }, { 1974, 10, -4 }, { -1627, 10, -4 }, { -7536, 10, -4 }, { -1501, 10, -3 }, { -8829, 10, -4 }, { 5064, 10, -4 }, { -1243, 10, -3 }, { 17852, 10, -4 }, { -934, 10, -3 }, { -15627, 10, -4 }, { -15218, 10, -4 }, { -934, 10, -3 }, { 17, 10, -3 }, { 32852, 10, -4 }, { -32852, 10, -4 }, { 528, 10, -3 }, { 6938, 10, -4 }, { 1679, 10, -4 }, { 3336, 10, -4 }, { 11129, 10, -4 }, { -1372, 10, -3 }, { -21074, 10, -4 }, { -16298, 10, -4 }, { 10961, 10, -4 }, { 698, 10, -3 }, { -832, 10, -4 }, { 326, 10, -4 }, { -16247, 10, -4 }, { -17905, 10, -4 }, { -21418, 10, -4 }, { -11256, 10, -4 }, { 5186, 10, -4 }, { 32852, 10, -4 }, { 39052, 10, -4 }, { 32852, 10, -4 }, { -29208, 10, -4 }, { -37868, 10, -4 }, { -36496, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 14, 15, 16, 24, 26, 27 }, aid2 { 14, 18, 24, 28, 15, 16, 18, 26, 27, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 648, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 11 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B38004000000000000000000000000001224000000000 0000000000000001E000001E04100000000C04E1D806328D83C004488C02A9D2D8008308806528 190888918E4CC80E663AE4B5BB9719A8E6D611F8E9C698370A0E80000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "dimethyl 5-[[2-[[2-(2-furylmethylamino)-2-oxo-ethyl]-methyl-amino]acetyl]amino]-3-meth yl-thiophene-2,4-dicarboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-[[2-[[2-(2-furanylmethylamino)-2-oxoethyl]-methylamino]- 1-oxoethyl]amino]-3-methylthiophene-2,4-dicarboxylic acid dimethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "dimethyl 5-[[2-[[2-(furan-2-ylmethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-3-met hylthiophene-2,4-dicarboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "dimethyl 5-[[2-[[2-(furan-2-ylmethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-3-met hylthiophene-2,4-dicarboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "dimethyl 5-[2-[[2-(furan-2-ylmethylamino)-2-oxidanylidene-ethyl]-methyl-amino]ethanoyl amino]-3-methyl-thiophene-2,4-dicarboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-[[2-[[2-(2-furfurylamino)-2-keto-ethyl]-methyl-amino]ace tyl]amino]-3-methyl-thiophene-2,4-dicarboxylic acid dimethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H23N3O7S/c1-11-15(18(25)27-3)17(30-16(11)19(26 )28-4)21-14(24)10-22(2)9-13(23)20-8-12-6-5-7-29-12/h5-7H,8-10H2,1-4H3,(H,20,23 )(H,21,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DTPUYPUSZSSQKB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 21, 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 "437.12567125" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H23N3O7S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "437.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(SC(=C1C(=O)OC)NC(=O)CN(C)CC(=O)NCC2=CC=CO2)C(=O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(SC(=C1C(=O)OC)NC(=O)CN(C)CC(=O)NCC2=CC=CO2)C(=O)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 155, 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 "437.12567125" } }, count { heavy-atom 30, 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 } } }