PC-Compounds ::= { { id { id cid 60400202 }, 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 }, element { s, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 13, 13, 13, 13, 14, 14, 16, 16, 16, 17, 17, 17, 19, 20, 21, 21, 22, 22, 22, 23, 23, 24 }, aid2 { 11, 12, 18, 22, 15, 18, 20, 24, 19, 11, 15, 29, 14, 19, 36, 10, 12, 16, 11, 18, 17, 14, 15, 25, 26, 27, 28, 30, 31, 32, 33, 34, 35, 20, 21, 23, 37, 39, 40, 41, 24, 38, 42 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 42601, 10, -4 }, { 2894, 10, -3 }, { 60554, 10, -4 }, { 46261, 10, -4 }, { 109118, 10, -4 }, { 94438, 10, -4 }, { 55202, 10, -4 }, { 89086, 10, -4 }, { 29511, 10, -4 }, { 37601, 10, -4 }, { 45691, 10, -4 }, { 32601, 10, -4 }, { 72144, 10, -4 }, { 79575, 10, -4 }, { 62633, 10, -4 }, { 2, 10, 0 }, { 26723, 10, -4 }, { 37601, 10, -4 }, { 96517, 10, -4 }, { 106028, 10, -4 }, { 114118, 10, -4 }, { 2894, 10, -3 }, { 122208, 10, -4 }, { 119118, 10, -4 }, { 77029, 10, -4 }, { 69233, 10, -4 }, { 74689, 10, -4 }, { 82486, 10, -4 }, { 5649, 10, -3 }, { 21916, 10, -4 }, { 14103, 10, -4 }, { 18084, 10, -4 }, { 21707, 10, -4 }, { 23079, 10, -4 }, { 31739, 10, -4 }, { 90374, 10, -4 }, { 114118, 10, -4 }, { 128104, 10, -4 }, { 3514, 10, -3 }, { 2894, 10, -3 }, { 2274, 10, -3 }, { 122762, 10, -4 } }, y { { -14657, 10, -4 }, { 15731, 10, -4 }, { -18529, 10, -4 }, { 15731, 10, -4 }, { -3349, 10, -4 }, { -25731, 10, -4 }, { -2056, 10, -4 }, { -9259, 10, -4 }, { -5146, 10, -4 }, { 731, 10, -4 }, { -5146, 10, -4 }, { -14657, 10, -4 }, { -5657, 10, -4 }, { -12349, 10, -4 }, { -8748, 10, -4 }, { -2056, 10, -4 }, { -22747, 10, -4 }, { 10731, 10, -4 }, { -1595, 10, -3 }, { -1286, 10, -3 }, { -18738, 10, -4 }, { 25731, 10, -4 }, { -1286, 10, -3 }, { -3349, 10, -4 }, { -184, 10, -3 }, { -183, 10, -4 }, { -16166, 10, -4 }, { -17823, 10, -4 }, { 4008, 10, -4 }, { 384, 10, -3 }, { -14, 10, -3 }, { -7953, 10, -4 }, { -19103, 10, -4 }, { -27763, 10, -4 }, { -26392, 10, -4 }, { -3194, 10, -4 }, { -24938, 10, -4 }, { -14776, 10, -4 }, { 25731, 10, -4 }, { 31931, 10, -4 }, { 25731, 10, -4 }, { 1667, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 9, 9, 10, 20, 21, 23 }, aid2 { 11, 12, 20, 24, 10, 12, 11, 21, 23, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 487, 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 6 }, { 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 7 }, { 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 0000000000000001E000001E04100000000C04E1D806328D82C004488C02A9D2D8028308806528 19088891CE4CC80E263AE4F5BF8719A8E6D611F8E9C69817020E80000000000000000000000000 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 "methyl 2-[3-(furan-2-carbonylamino)propanoylamino]-4,5-dimethyl-thiophene-3-carboxyl ate" }, { 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 "2-[[3-[[2-furanyl(oxo)methyl]amino]-1-oxopropyl]amino]-4,5 -dimethyl-3-thiophenecarboxylic acid methyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methyl 2-[3-(furan-2-carbonylamino)propanoylamino]-4,5-dimethylthiophene-3-carboxyla te" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methyl 2-[3-(furan-2-carbonylamino)propanoylamino]-4,5-dimethylthiophene-3-carboxyla te" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methyl 2-[3-(furan-2-ylcarbonylamino)propanoylamino]-4,5-dimethyl-thiophene-3-carbox ylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[3-(2-furoylamino)propanoylamino]-4,5-dimethyl-thiophene -3-carboxylic acid methyl 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/C16H18N2O5S/c1-9-10(2)24-15(13(9)16(21)22-3)18-12 (19)6-7-17-14(20)11-5-4-8-23-11/h4-5,8H,6-7H2,1-3H3,(H,17,20)(H,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MZRBFMDNSQSVES-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 { 26, 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 "350.09364285" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H18N2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "350.4" }, { 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)CCNC(=O)C2=CC=CO2)C" }, { 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)CCNC(=O)C2=CC=CO2)C" }, { 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 { 126, 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 "350.09364285" } }, count { heavy-atom 24, 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 } } }