PC-Compounds ::= { { id { id cid 22333442 }, 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, 60, 61 }, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 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, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 12, 17, 9, 13, 18, 27, 18, 24, 17, 24, 39, 19, 22, 23, 21, 24, 50, 10, 14, 15, 11, 29, 30, 12, 16, 13, 31, 32, 33, 34, 35, 36, 37, 38, 17, 18, 20, 40, 41, 21, 42, 43, 44, 45, 25, 46, 47, 26, 48, 49, 51, 52, 53, 54, 55, 56, 28, 57, 58, 59, 60, 61 }, order { single, single, single, single, single, single, double, double, 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, 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, 60, 61 }, conformers { { x { { 56783, 10, -4 }, { 3, 10, 0 }, { 53211, 10, -4 }, { 69674, 10, -4 }, { 72619, 10, -4 }, { 72619, 10, -4 }, { 117619, 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 }, { 62619, 10, -4 }, { 59889, 10, -4 }, { 107619, 10, -4 }, { 102619, 10, -4 }, { 92619, 10, -4 }, { 122619, 10, -4 }, { 122619, 10, -4 }, { 77619, 10, -4 }, { 132619, 10, -4 }, { 132619, 10, -4 }, { 56318, 10, -4 }, { 49639, 10, -4 }, { 42646, 10, -4 }, { 34675, 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 }, { 75719, 10, -4 }, { 101793, 10, -4 }, { 108695, 10, -4 }, { 108445, 10, -4 }, { 101542, 10, -4 }, { 86793, 10, -4 }, { 93695, 10, -4 }, { 116793, 10, -4 }, { 123695, 10, -4 }, { 123695, 10, -4 }, { 116793, 10, -4 }, { 90719, 10, -4 }, { 132619, 10, -4 }, { 138819, 10, -4 }, { 132619, 10, -4 }, { 132619, 10, -4 }, { 138819, 10, -4 }, { 132619, 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 }, { -3651, 10, -4 }, { -29632, 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 }, { -3651, 10, -4 }, { 13901, 10, -4 }, { -29632, 10, -4 }, { -20972, 10, -4 }, { -20972, 10, -4 }, { -38292, 10, -4 }, { -20972, 10, -4 }, { -12312, 10, -4 }, { -38292, 10, -4 }, { -20972, 10, -4 }, { 30849, 10, -4 }, { 38292, 10, -4 }, { 11098, 10, -4 }, { 11098, 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 }, { 1718, 10, -4 }, { -31753, 10, -4 }, { -35738, 10, -4 }, { -18851, 10, -4 }, { -14866, 10, -4 }, { -23092, 10, -4 }, { -27078, 10, -4 }, { -40413, 10, -4 }, { -44398, 10, -4 }, { -14866, 10, -4 }, { -18851, 10, -4 }, { -6942, 10, -4 }, { -44492, 10, -4 }, { -38292, 10, -4 }, { -32092, 10, -4 }, { -27172, 10, -4 }, { -20972, 10, -4 }, { -14772, 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, 17, 12, 16, 17 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 528, 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 6 }, { 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 2 }, { 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 10 }, { 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 19008891084CC888263AE0F4998611886ED603E8E967987C1E4E80000000000000000000000000 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 "ethyl 2-[3-(diethylamino)propylcarbamoylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c ]pyran-3-carboxylate" }, { 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-(diethylamino)propylamino]-oxomethyl]amino]-5,5-dim ethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid ethyl ester" }, { 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 "ethyl 2-[3-(diethylamino)propylcarbamoylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c ]pyran-3-carboxylate" }, { 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 "ethyl 2-[3-(diethylamino)propylcarbamoylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c ]pyran-3-carboxylate" }, { 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 "ethyl 2-[3-(diethylamino)propylcarbamoylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c ]pyran-3-carboxylate" }, { 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-(diethylamino)propylcarbamoylamino]-5,5-dimethyl-4,7- dihydrothieno[2,3-c]pyran-3-carboxylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H33N3O4S/c1-6-23(7-2)11-9-10-21-19(25)22-17-16 (18(24)26-8-3)14-12-20(4,5)27-13-15(14)28-17/h6-13H2,1-5H3,(H2,21,22,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DMZOOLSDAYMLBG-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 { 32, 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 "411.21917772" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H33N3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "411.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(CC)CCCNC(=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 "CCN(CC)CCCNC(=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 { 108, 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 "411.21917772" } }, count { heavy-atom 28, 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 } } }