PC-Compounds ::= { { id { id cid 69739110 }, 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 }, element { s, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 21, 22, 23, 23, 24, 24, 26, 26, 27, 27, 28, 29 }, aid2 { 15, 19, 12, 17, 20, 40, 20, 21, 22, 25, 45, 28, 29, 25, 16, 21, 37, 19, 22, 38, 13, 16, 30, 14, 31, 32, 15, 18, 17, 33, 34, 35, 36, 19, 20, 23, 25, 24, 39, 26, 41, 27, 28, 29, 42, 43, 44 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single } }, stereo { tetrahedral { center 12, above 2, top 13, bottom 16, below 30, parity any, type tetrahedral }, planar { left 23, ltop 21, lbottom 39, right 24, rtop 26, rbottom 41, parity any, type planar } }, 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 }, conformers { { x { { 114571, 10, -4 }, { 87788, 10, -4 }, { 110999, 10, -4 }, { 127463, 10, -4 }, { 61808, 10, -4 }, { 130407, 10, -4 }, { 150407, 10, -4 }, { 25, 10, -1 }, { 150407, 10, -4 }, { 70468, 10, -4 }, { 130407, 10, -4 }, { 87788, 10, -4 }, { 96448, 10, -4 }, { 105109, 10, -4 }, { 105109, 10, -4 }, { 79128, 10, -4 }, { 96448, 10, -4 }, { 114571, 10, -4 }, { 120407, 10, -4 }, { 117678, 10, -4 }, { 61808, 10, -4 }, { 135407, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 145407, 10, -4 }, { 35827, 10, -4 }, { 26691, 10, -4 }, { 34782, 10, -4 }, { 2, 10, 0 }, { 82419, 10, -4 }, { 100434, 10, -4 }, { 92463, 10, -4 }, { 83113, 10, -4 }, { 75143, 10, -4 }, { 92463, 10, -4 }, { 100434, 10, -4 }, { 70468, 10, -4 }, { 133507, 10, -4 }, { 53147, 10, -4 }, { 112925, 10, -4 }, { 44487, 10, -4 }, { 25402, 10, -4 }, { 39389, 10, -4 }, { 13834, 10, -4 }, { 156607, 10, -4 } }, y { { -14832, 10, -4 }, { -11784, 10, -4 }, { 18211, 10, -4 }, { 12831, 10, -4 }, { 13216, 10, -4 }, { -24105, 10, -4 }, { -24105, 10, -4 }, { -13808, 10, -4 }, { -6784, 10, -4 }, { -1784, 10, -4 }, { -6784, 10, -4 }, { -1784, 10, -4 }, { 3216, 10, -4 }, { -1784, 10, -4 }, { -11784, 10, -4 }, { 3216, 10, -4 }, { -16784, 10, -4 }, { 1263, 10, -4 }, { -6784, 10, -4 }, { 10768, 10, -4 }, { 3216, 10, -4 }, { -15444, 10, -4 }, { -1784, 10, -4 }, { 3216, 10, -4 }, { -15444, 10, -4 }, { -1784, 10, -4 }, { 2283, 10, -4 }, { -11729, 10, -4 }, { -5148, 10, -4 }, { -4884, 10, -4 }, { 7965, 10, -4 }, { 7965, 10, -4 }, { 7965, 10, -4 }, { 7965, 10, -4 }, { -21534, 10, -4 }, { -21534, 10, -4 }, { -7984, 10, -4 }, { -1415, 10, -4 }, { -7984, 10, -4 }, { 24105, 10, -4 }, { 9416, 10, -4 }, { 8348, 10, -4 }, { -15878, 10, -4 }, { -45, 10, -2 }, { -24105, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 8, 12, 14, 14, 18, 23, 26, 26, 27 }, aid2 { 15, 19, 28, 29, 16, 15, 18, 19, 24, 27, 28, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 699, 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 9 }, { 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 4 }, { 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 7 }, { 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 '00000371E07B3C004000000000000000000000000001224000002400 0000000000004801E000001E04100800000C14E1D806308D82C006488C0229D2D8028308806528 19088891CE4CC80E263AE4B5BB8759A8E6D611F8F9C7987C0E4E80000000000000000000000000 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 "5-[[3-(3-furyl)prop-2-enoylamino]methyl]-2-(oxaloamino)-5, 7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid" }, { 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 "5-[[[3-(3-furanyl)-1-oxoprop-2-enyl]amino]methyl]-2-(oxalo amino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid" }, { 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 "5-[[3-(furan-3-yl)prop-2-enoylamino]methyl]-2-(oxaloamino) -5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid" }, { 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 "5-[[3-(furan-3-yl)prop-2-enoylamino]methyl]-2-(oxaloamino) -5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid" }, { 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 "2-(carboxycarbonylamino)-5-[[3-(furan-3-yl)prop-2-enoylami no]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid" }, { 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-[[[3-(3-furyl)acryloyl]amino]methyl]-2-(oxaloamino)-5,7- dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H16N2O8S/c21-13(2-1-9-3-4-27-7-9)19-6-10-5-11- 12(8-28-10)29-16(14(11)17(23)24)20-15(22)18(25)26/h1-4,7,10H,5-6,8H2,(H,19,21) (H,20,22)(H,23,24)(H,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RIWAMVWNGIZYID-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 { 14, 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 "420.06273665" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H16N2O8S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "420.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C(OCC2=C1C(=C(S2)NC(=O)C(=O)O)C(=O)O)CNC(=O)C=CC3=COC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C(OCC2=C1C(=C(S2)NC(=O)C(=O)O)C(=O)O)CNC(=O)C=CC3=COC=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 { 183, 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 "420.06273665" } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }