PC-Compounds ::= { { id { id cid 31886858 }, 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, 56, 57, 58, 59 }, element { 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, 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, h, h, h, h, h, h, h }, charge { { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 21, 21, 22, 22, 22, 23, 23, 23, 26, 26, 26, 27, 27, 27 }, aid2 { 12, 20, 9, 13, 24, 26, 24, 25, 17, 18, 19, 30, 20, 25, 47, 21, 25, 54, 10, 14, 15, 11, 28, 29, 12, 16, 13, 31, 32, 33, 34, 35, 36, 37, 38, 20, 24, 21, 39, 40, 22, 41, 42, 23, 43, 44, 45, 46, 48, 49, 50, 51, 52, 53, 27, 55, 56, 57, 58, 59 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, 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, 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, 56, 57, 58, 59 }, conformers { { x { { 56783, 10, -4 }, { 3, 10, 0 }, { 53211, 10, -4 }, { 69674, 10, -4 }, { 72619, 10, -4 }, { 107619, 10, -4 }, { 72619, 10, -4 }, { 87619, 10, -4 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 3866, 10, -3 }, { 2, 10, 0 }, { 25, 10, -1 }, { 56783, 10, -4 }, { 102619, 10, -4 }, { 112619, 10, -4 }, { 116279, 10, -4 }, { 62619, 10, -4 }, { 92619, 10, -4 }, { 122619, 10, -4 }, { 116279, 10, -4 }, { 59889, 10, -4 }, { 77619, 10, -4 }, { 56318, 10, -4 }, { 49639, 10, -4 }, { 42646, 10, -4 }, { 34675, 10, -4 }, { 102249, 10, -4 }, { 34675, 10, -4 }, { 42646, 10, -4 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 30369, 10, -4 }, { 219, 10, -2 }, { 19631, 10, -4 }, { 108445, 10, -4 }, { 101542, 10, -4 }, { 106793, 10, -4 }, { 113695, 10, -4 }, { 1184, 10, -2 }, { 122385, 10, -4 }, { 86793, 10, -4 }, { 93695, 10, -4 }, { 75719, 10, -4 }, { 122619, 10, -4 }, { 128819, 10, -4 }, { 122619, 10, -4 }, { 122479, 10, -4 }, { 116279, 10, -4 }, { 110079, 10, -4 }, { 90719, 10, -4 }, { 61787, 10, -4 }, { 60143, 10, -4 }, { 54254, 10, -4 }, { 45498, 10, -4 }, { 45024, 10, -4 } }, y { { -11699, 10, -4 }, { -8651, 10, -4 }, { 21344, 10, -4 }, { 15963, 10, -4 }, { -20972, 10, -4 }, { -29632, 10, -4 }, { -3651, 10, -4 }, { -12312, 10, -4 }, { 1349, 10, -4 }, { 6349, 10, -4 }, { 1349, 10, -4 }, { -8651, 10, -4 }, { -13651, 10, -4 }, { 1349, 10, -4 }, { 10009, 10, -4 }, { 4396, 10, -4 }, { -20972, 10, -4 }, { -38292, 10, -4 }, { -24632, 10, -4 }, { -3651, 10, -4 }, { -20972, 10, -4 }, { -38292, 10, -4 }, { -14632, 10, -4 }, { 13901, 10, -4 }, { -12312, 10, -4 }, { 30849, 10, -4 }, { 38292, 10, -4 }, { 11098, 10, -4 }, { 11098, 10, -4 }, { -32732, 10, -4 }, { -18401, 10, -4 }, { -18401, 10, -4 }, { 7549, 10, -4 }, { 1349, 10, -4 }, { -4851, 10, -4 }, { 13109, 10, -4 }, { 15378, 10, -4 }, { 6909, 10, -4 }, { -18851, 10, -4 }, { -14866, 10, -4 }, { -40413, 10, -4 }, { -44398, 10, -4 }, { -30458, 10, -4 }, { -23556, 10, -4 }, { -23092, 10, -4 }, { -27078, 10, -4 }, { 1718, 10, -4 }, { -44492, 10, -4 }, { -38292, 10, -4 }, { -32092, 10, -4 }, { -14632, 10, -4 }, { -8432, 10, -4 }, { -14632, 10, -4 }, { -6942, 10, -4 }, { 27929, 10, -4 }, { 35728, 10, -4 }, { 42433, 10, -4 }, { 42907, 10, -4 }, { 34152, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 11, 11, 16 }, aid2 { 12, 20, 12, 16, 20 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 513, 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 5 }, { 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 3 }, { 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 9 }, { 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 '00000371F07B38004000000000000000000000000001200000002400 00000000000048018000001E04100000000C44E1D806038983C004088C0200D058008300806508 19008891084CC888663AE0B4999611886ED603E8E967987C1E4E80000000000000000000000000 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 "2-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c] pyran-2-yl)carbamoylamino]ethyl-diethyl-ammonium" }, { 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 "2-[[[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3- c]pyran-2-yl)amino]-oxomethyl]amino]ethyl-diethylammonium" }, { 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 "2-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c] pyran-2-yl)carbamoylamino]ethyl-diethylazanium" }, { 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 "2-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c] pyran-2-yl)carbamoylamino]ethyl-diethylazanium" }, { 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-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c] pyran-2-yl)carbamoylamino]ethyl-diethyl-azanium" }, { 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 "2-[(3-carbethoxy-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyra n-2-yl)carbamoylamino]ethyl-diethyl-ammonium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H31N3O4S/c1-6-22(7-2)10-9-20-18(24)21-16-15(17 (23)25-8-3)13-11-19(4,5)26-12-14(13)27-16/h6-12H2,1-5H3,(H2,20,21,24)/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XBUDWAVVCWSMIX-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 28, 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 "398.21135268" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H32N3O4S+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "398.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC[NH+](CC)CCNC(=O)NC1=C(C2=C(S1)COC(C2)(C)C)C(=O)OCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC[NH+](CC)CCNC(=O)NC1=C(C2=C(S1)COC(C2)(C)C)C(=O)OCC" }, { 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 { 109, 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 "398.21135268" } }, count { heavy-atom 27, 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 } } }