PC-Compounds ::= { { id { id cid 51524824 }, 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 }, 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, 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 }, charge { { aid 4, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 24, 24, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 16, 22, 9, 17, 23, 25, 25, 12, 13, 21, 14, 15, 23, 22, 23, 51, 10, 19, 20, 11, 31, 32, 16, 18, 14, 33, 34, 15, 35, 36, 37, 38, 39, 40, 17, 41, 42, 22, 25, 43, 44, 45, 46, 47, 48, 24, 49, 50, 26, 27, 28, 52, 29, 53, 30, 54, 30, 55, 56 }, order { single, single, single, single, double, single, 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, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 56783, 10, -4 }, { 3, 10, 0 }, { 72619, 10, -4 }, { 53211, 10, -4 }, { 69674, 10, -4 }, { 107619, 10, -4 }, { 87619, 10, -4 }, { 72619, 10, -4 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 102619, 10, -4 }, { 102619, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 4732, 10, -3 }, { 3866, 10, -3 }, { 56783, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 117619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 122619, 10, -4 }, { 59889, 10, -4 }, { 117619, 10, -4 }, { 132619, 10, -4 }, { 122619, 10, -4 }, { 137619, 10, -4 }, { 132619, 10, -4 }, { 42646, 10, -4 }, { 34675, 10, -4 }, { 108445, 10, -4 }, { 101542, 10, -4 }, { 101542, 10, -4 }, { 108445, 10, -4 }, { 93695, 10, -4 }, { 86793, 10, -4 }, { 86793, 10, -4 }, { 93695, 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 }, { 123445, 10, -4 }, { 116542, 10, -4 }, { 75719, 10, -4 }, { 111419, 10, -4 }, { 135719, 10, -4 }, { 119519, 10, -4 }, { 143819, 10, -4 }, { 135719, 10, -4 } }, y { { -3225, 10, -4 }, { -177, 10, -4 }, { -12498, 10, -4 }, { 29818, 10, -4 }, { 24438, 10, -4 }, { -3838, 10, -4 }, { -3838, 10, -4 }, { 4823, 10, -4 }, { 9823, 10, -4 }, { 14823, 10, -4 }, { 9823, 10, -4 }, { 4823, 10, -4 }, { -12498, 10, -4 }, { 4823, 10, -4 }, { -12498, 10, -4 }, { -177, 10, -4 }, { -5177, 10, -4 }, { 1287, 10, -3 }, { 9823, 10, -4 }, { 18483, 10, -4 }, { -3838, 10, -4 }, { 4823, 10, -4 }, { -3838, 10, -4 }, { -12498, 10, -4 }, { 22375, 10, -4 }, { -21158, 10, -4 }, { -12498, 10, -4 }, { -29818, 10, -4 }, { -21158, 10, -4 }, { -29818, 10, -4 }, { 19572, 10, -4 }, { 19572, 10, -4 }, { 6943, 10, -4 }, { 10929, 10, -4 }, { -18604, 10, -4 }, { -14618, 10, -4 }, { 10929, 10, -4 }, { 6943, 10, -4 }, { -14618, 10, -4 }, { -18604, 10, -4 }, { -9927, 10, -4 }, { -9927, 10, -4 }, { 16023, 10, -4 }, { 9823, 10, -4 }, { 3623, 10, -4 }, { 21583, 10, -4 }, { 23852, 10, -4 }, { 15383, 10, -4 }, { -1717, 10, -4 }, { 2268, 10, -4 }, { 10192, 10, -4 }, { -21158, 10, -4 }, { -7128, 10, -4 }, { -35188, 10, -4 }, { -21158, 10, -4 }, { -35188, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 11, 11, 18, 24, 24, 26, 27, 28, 29 }, aid2 { 16, 22, 16, 18, 22, 26, 27, 28, 29, 30, 30 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 626, 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 1 }, { 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 '00000371E07B38004000000000000000000000000001200000003C48 8000000000004801C000001E04100000000C44E1D806338983C004088C0220D258008300806508 19088811084CC888663AE0B5999631886EC603E8E96798FC1E4E80000000000000000000000000 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-[(4-benzylpiperazine-1-carbonyl)amino]-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 "5,5-dimethyl-2-[[oxo-[4-(phenylmethyl)-1-piperazinyl]methy l]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate" }, { 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-[(4-benzylpiperazine-1-carbonyl)amino]-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 "2-[(4-benzylpiperazine-1-carbonyl)amino]-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 "5,5-dimethyl-2-[[4-(phenylmethyl)piperazin-1-yl]carbonylam ino]-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-[(4-benzylpiperazine-1-carbonyl)amino]-5,5-dimethyl-4,7- dihydrothieno[2,3-c]pyran-3-carboxylate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H27N3O4S/c1-22(2)12-16-17(14-29-22)30-19(18(16 )20(26)27)23-21(28)25-10-8-24(9-11-25)13-15-6-4-3-5-7-15/h3-7H,8-14H2,1-2H3,(H ,23,28)(H,26,27)/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NQSICJYBEGFVSH-UHFFFAOYSA-M" }, { 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 "428.16440249" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H26N3O4S-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "428.5" }, { 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)[O-])NC(=O)N3CCN(CC3)CC4=CC=CC=C4 )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)[O-])NC(=O)N3CCN(CC3)CC4=CC=CC=C4 )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 { 113, 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 "428.16440249" } }, 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 } } }