PC-Compounds ::= { { id { id cid 16419785 }, 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 }, element { s, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 26, 27, 28, 28, 29, 29, 30 }, aid2 { 14, 23, 11, 15, 24, 25, 26, 27, 30, 19, 20, 24, 21, 22, 26, 23, 24, 49, 25, 50, 51, 12, 17, 18, 13, 31, 32, 14, 16, 15, 33, 34, 23, 25, 35, 36, 37, 38, 39, 40, 21, 41, 42, 22, 43, 44, 45, 46, 47, 48, 27, 28, 29, 52, 30, 53, 54 }, order { single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 56783, 10, -4 }, { 3, 10, 0 }, { 72619, 10, -4 }, { 69674, 10, -4 }, { 122619, 10, -4 }, { 132564, 10, -4 }, { 87619, 10, -4 }, { 107619, 10, -4 }, { 72619, 10, -4 }, { 53211, 10, -4 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 3866, 10, -3 }, { 56783, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 102619, 10, -4 }, { 102619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 59889, 10, -4 }, { 117619, 10, -4 }, { 122619, 10, -4 }, { 118551, 10, -4 }, { 125983, 10, -4 }, { 134643, 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 }, { 86793, 10, -4 }, { 93695, 10, -4 }, { 93695, 10, -4 }, { 86793, 10, -4 }, { 101542, 10, -4 }, { 108445, 10, -4 }, { 108445, 10, -4 }, { 101542, 10, -4 }, { 75719, 10, -4 }, { 55137, 10, -4 }, { 47144, 10, -4 }, { 112487, 10, -4 }, { 125335, 10, -4 }, { 140307, 10, -4 } }, y { { -6918, 10, -4 }, { -3871, 10, -4 }, { -16191, 10, -4 }, { 20744, 10, -4 }, { 1129, 10, -4 }, { -17236, 10, -4 }, { -7531, 10, -4 }, { -7531, 10, -4 }, { 1129, 10, -4 }, { 26125, 10, -4 }, { 6129, 10, -4 }, { 11129, 10, -4 }, { 6129, 10, -4 }, { -3871, 10, -4 }, { -8871, 10, -4 }, { 9177, 10, -4 }, { 6129, 10, -4 }, { 1479, 10, -3 }, { -16191, 10, -4 }, { 1129, 10, -4 }, { -16191, 10, -4 }, { 1129, 10, -4 }, { 1129, 10, -4 }, { -7531, 10, -4 }, { 18682, 10, -4 }, { -7531, 10, -4 }, { -16191, 10, -4 }, { -25327, 10, -4 }, { -32018, 10, -4 }, { -27018, 10, -4 }, { 15879, 10, -4 }, { 15879, 10, -4 }, { -1362, 10, -3 }, { -1362, 10, -3 }, { 12329, 10, -4 }, { 6129, 10, -4 }, { -71, 10, -4 }, { 1789, 10, -3 }, { 20159, 10, -4 }, { 1169, 10, -3 }, { -18312, 10, -4 }, { -22297, 10, -4 }, { 7235, 10, -4 }, { 325, 10, -3 }, { -22297, 10, -4 }, { -18312, 10, -4 }, { 325, 10, -3 }, { 7235, 10, -4 }, { 6499, 10, -4 }, { 32018, 10, -4 }, { 24846, 10, -4 }, { -26616, 10, -4 }, { -38184, 10, -4 }, { -2954, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 13, 13, 16, 27, 28, 29 }, aid2 { 14, 23, 27, 30, 14, 16, 23, 28, 29, 30 } } } } } }, 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 { 697, 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 3 }, { 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 '00000371E07BB8004000000000000000000000000001224000002C48 0000000000004801E000001E04100000000C44E1D806338583C004488C02A952D0028308806528 19088811CE4CC88E663AE4F5BF9719A8ECC613F8E9E7985F124E80000000000000000000000000 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 "N-(3-carbamoyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran- 2-yl)-4-(furan-2-carbonyl)piperazine-1-carboxamide" }, { 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 "N-(3-carbamoyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran- 2-yl)-4-[2-furanyl(oxo)methyl]-1-piperazinecarboxamide" }, { 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 "N-(3-carbamoyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c ]pyran-2-yl)-4-(furan-2-carbonyl)piperazine-1-carboxamide" }, { 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 "N-(3-carbamoyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran- 2-yl)-4-(furan-2-carbonyl)piperazine-1-carboxamide" }, { 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 "N-(3-aminocarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]py ran-2-yl)-4-(furan-2-ylcarbonyl)piperazine-1-carboxamide" }, { 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 "N-(3-carbamoyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran- 2-yl)-4-(2-furoyl)piperazine-1-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H24N4O5S/c1-20(2)10-12-14(11-29-20)30-17(15(12 )16(21)25)22-19(27)24-7-5-23(6-8-24)18(26)13-4-3-9-28-13/h3-4,9H,5-8,10-11H2,1 -2H3,(H2,21,25)(H,22,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LPHLQBSDRUOQBM-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 { 12, 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 "432.14674105" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H24N4O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "432.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(CC2=C(CO1)SC(=C2C(=O)N)NC(=O)N3CCN(CC3)C(=O)C4=CC=CO4)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(CC2=C(CO1)SC(=C2C(=O)N)NC(=O)N3CCN(CC3)C(=O)C4=CC=CO4)C" }, { 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 { 146, 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 "432.14674105" } }, count { heavy-atom 30, 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 } } }