PC-Compounds ::= { { id { id cid 46094815 }, 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 }, element { s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 18, 18, 18, 19, 19, 19, 20, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26 }, aid2 { 9, 14, 17, 22, 17, 21, 26, 20, 14, 20, 37, 8, 9, 11, 27, 10, 28, 29, 12, 15, 30, 31, 32, 33, 34, 13, 35, 14, 17, 16, 36, 18, 19, 38, 39, 40, 41, 42, 43, 21, 23, 24, 44, 45, 25, 46, 47, 48, 49, 26, 50, 51 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 11, below 27, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 70064, 10, -4 }, { 36942, 10, -4 }, { 42294, 10, -4 }, { 62544, 10, -4 }, { 79295, 10, -4 }, { 61974, 10, -4 }, { 72852, 10, -4 }, { 68785, 10, -4 }, { 66974, 10, -4 }, { 74662, 10, -4 }, { 82797, 10, -4 }, { 56974, 10, -4 }, { 53884, 10, -4 }, { 61974, 10, -4 }, { 70595, 10, -4 }, { 76473, 10, -4 }, { 44374, 10, -4 }, { 72406, 10, -4 }, { 86418, 10, -4 }, { 70634, 10, -4 }, { 70634, 10, -4 }, { 27431, 10, -4 }, { 78725, 10, -4 }, { 2, 10, 0 }, { 75634, 10, -4 }, { 65634, 10, -4 }, { 75374, 10, -4 }, { 63645, 10, -4 }, { 64478, 10, -4 }, { 79803, 10, -4 }, { 78969, 10, -4 }, { 83445, 10, -4 }, { 88963, 10, -4 }, { 82149, 10, -4 }, { 5333, 10, -3 }, { 64429, 10, -4 }, { 56605, 10, -4 }, { 66742, 10, -4 }, { 69884, 10, -4 }, { 7807, 10, -3 }, { 87066, 10, -4 }, { 92584, 10, -4 }, { 8577, 10, -3 }, { 30342, 10, -4 }, { 22546, 10, -4 }, { 84621, 10, -4 }, { 15851, 10, -4 }, { 15392, 10, -4 }, { 24149, 10, -4 }, { 79279, 10, -4 }, { 6199, 10, -3 } }, y { { 7461, 10, -4 }, { 3859, 10, -4 }, { 20332, 10, -4 }, { 44216, 10, -4 }, { 23338, 10, -4 }, { 23338, 10, -4 }, { -1014, 10, -3 }, { -19276, 10, -4 }, { -205, 10, -3 }, { -27366, 10, -4 }, { -9095, 10, -4 }, { -205, 10, -3 }, { 7461, 10, -4 }, { 13338, 10, -4 }, { -36501, 10, -4 }, { -44591, 10, -4 }, { 10551, 10, -4 }, { -53727, 10, -4 }, { -43546, 10, -4 }, { 28338, 10, -4 }, { 38338, 10, -4 }, { 695, 10, -3 }, { 44216, 10, -4 }, { 258, 10, -4 }, { 53727, 10, -4 }, { 53727, 10, -4 }, { -4476, 10, -4 }, { -15809, 10, -4 }, { -23736, 10, -4 }, { -30833, 10, -4 }, { -22906, 10, -4 }, { -15261, 10, -4 }, { -8447, 10, -4 }, { -2929, 10, -4 }, { -7066, 10, -4 }, { -37149, 10, -4 }, { 26438, 10, -4 }, { -51205, 10, -4 }, { -59391, 10, -4 }, { -56249, 10, -4 }, { -49712, 10, -4 }, { -42898, 10, -4 }, { -3738, 10, -3 }, { 12424, 10, -4 }, { 10767, 10, -4 }, { 423, 10, -2 }, { 4866, 10, -4 }, { -389, 10, -3 }, { -4349, 10, -4 }, { 58743, 10, -4 }, { 58743, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 7, 9, 12, 13, 21, 23, 25 }, aid2 { 9, 14, 21, 26, 11, 12, 13, 14, 23, 25, 26 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 518, 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 5 }, { 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 1 }, { 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 9 }, { 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 '00000371E07A38004000000000000000000000000001224000000000 0000000000000001E000001E04100000000D04A1D802328D82C004488C02A9D2D8028308806528 19488819C64CC80E263AE4B5BF8719A8E6C411F8E9C798DFF28E00000000000000000000000000 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 "ethyl 5-[(1S)-1,5-dimethylhex-4-enyl]-2-(furan-2-carbonylamino)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-[[2-furanyl(oxo)methyl]amino]-5-[(2S)-6-methylhept-5-en- 2-yl]-3-thiophenecarboxylic acid ethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 2-(furan-2-carbonylamino)-5-[(2S)-6-methylhept-5-en-2-yl]thiophene-3-c arboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 2-(furan-2-carbonylamino)-5-[(2S)-6-methylhept-5-en-2-yl]thiophene-3-carboxyl ate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 2-(furan-2-ylcarbonylamino)-5-[(2S)-6-methylhept-5-en-2-yl]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 "5-[(1S)-1,5-dimethylhex-4-enyl]-2-(2-furoylamino)thiophene -3-carboxylic acid ethyl 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/C20H25NO4S/c1-5-24-20(23)15-12-17(14(4)9-6-8-13(2 )3)26-19(15)21-18(22)16-10-7-11-25-16/h7-8,10-12,14H,5-6,9H2,1-4H3,(H,21,22)/t 14-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "KRRAUQWXDGQTCQ-AWEZNQCLSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 59, 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 "375.15042945" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H25NO4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "375.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)C1=C(SC(=C1)C(C)CCC=C(C)C)NC(=O)C2=CC=CO2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)C1=C(SC(=C1)[C@@H](C)CCC=C(C)C)NC(=O)C2=CC=CO2" }, { 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 { 968, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "375.15042945" } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }