PC-Compounds ::= { { id { id cid 16193817 }, 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 }, element { s, s, o, o, o, o, n, n, c, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 31, 31, 31 }, aid2 { 3, 4, 14, 18, 15, 17, 16, 30, 31, 9, 10, 16, 11, 12, 21, 11, 32, 33, 12, 34, 35, 36, 37, 38, 39, 14, 15, 20, 40, 41, 19, 17, 20, 19, 22, 23, 42, 24, 25, 26, 43, 27, 44, 28, 45, 29, 46, 27, 47, 48, 30, 49, 30, 50, 51, 52, 53 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { 107619, 10, -4 }, { 80836, 10, -4 }, { 112619, 10, -4 }, { 117619, 10, -4 }, { 6, 10, 0 }, { 3, 10, 0 }, { 6, 10, 0 }, { 5, 10, 0 }, { 5, 10, 0 }, { 65, 10, -1 }, { 45, 10, -1 }, { 6, 10, 0 }, { 90298, 10, -4 }, { 98958, 10, -4 }, { 90298, 10, -4 }, { 65, 10, -1 }, { 75, 10, -1 }, { 107619, 10, -4 }, { 98958, 10, -4 }, { 80836, 10, -4 }, { 45, 10, -1 }, { 116719, 10, -4 }, { 98798, 10, -4 }, { 35, 10, -1 }, { 5, 10, 0 }, { 116799, 10, -4 }, { 107778, 10, -4 }, { 3, 10, 0 }, { 45, 10, -1 }, { 35, 10, -1 }, { 2, 10, 0 }, { 51077, 10, -4 }, { 44174, 10, -4 }, { 6975, 10, -3 }, { 6975, 10, -3 }, { 4025, 10, -3 }, { 4025, 10, -3 }, { 58923, 10, -4 }, { 65826, 10, -4 }, { 94973, 10, -4 }, { 102944, 10, -4 }, { 7891, 10, -3 }, { 122052, 10, -4 }, { 93393, 10, -4 }, { 319, 10, -2 }, { 562, 10, -2 }, { 12218, 10, -3 }, { 107754, 10, -4 }, { 238, 10, -2 }, { 481, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 } }, y { { 12465, 10, -4 }, { 25512, 10, -4 }, { 3804, 10, -4 }, { 12465, 10, -4 }, { 26125, 10, -4 }, { -43157, 10, -4 }, { 8804, 10, -4 }, { -8516, 10, -4 }, { 8804, 10, -4 }, { 144, 10, -4 }, { 144, 10, -4 }, { -8516, 10, -4 }, { 12465, 10, -4 }, { 7465, 10, -4 }, { 22465, 10, -4 }, { 17465, 10, -4 }, { 17465, 10, -4 }, { 22465, 10, -4 }, { 27465, 10, -4 }, { 9417, 10, -4 }, { -17176, 10, -4 }, { 27533, 10, -4 }, { 3788, 10, -3 }, { -17176, 10, -4 }, { -25837, 10, -4 }, { 37949, 10, -4 }, { 43157, 10, -4 }, { -25837, 10, -4 }, { -34497, 10, -4 }, { -34497, 10, -4 }, { -43157, 10, -4 }, { 1491, 10, -3 }, { 10925, 10, -4 }, { -3841, 10, -4 }, { 4129, 10, -4 }, { 4129, 10, -4 }, { -3841, 10, -4 }, { -14622, 10, -4 }, { -10637, 10, -4 }, { 2715, 10, -4 }, { 2715, 10, -4 }, { 3524, 10, -4 }, { 24371, 10, -4 }, { 40917, 10, -4 }, { -11807, 10, -4 }, { -25837, 10, -4 }, { 41028, 10, -4 }, { 49357, 10, -4 }, { -25837, 10, -4 }, { -39866, 10, -4 }, { -36957, 10, -4 }, { -43157, 10, -4 }, { -49357, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 13, 13, 17, 18, 18, 19, 21, 21, 22, 23, 24, 25, 26, 28, 29 }, aid2 { 15, 17, 15, 20, 20, 19, 22, 23, 24, 25, 26, 27, 28, 29, 27, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 754, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07B38006000000000000000000000000001200000003C68 8100000000004891D000001E04000000000C0CC5D806B2C78300040A8C0225525070C30880252A 104888190E6CC80C6632E4B59B94312864C611E8E987B8C8C08E00400000000400000080000000 080000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(4-methoxy phenyl)piperazin-1-yl]methanone" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(4-methoxy phenyl)-1-piperazinyl]methanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(4- methoxyphenyl)piperazin-1-yl]methanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(4-methoxy phenyl)piperazin-1-yl]methanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[5,5-bis(oxidanylidene)-4H-thieno[3,2-c]thiochromen-2-yl]- [4-(4-methoxyphenyl)piperazin-1-yl]methanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5,5-diketo-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(4-methox yphenyl)piperazino]methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H22N2O4S2/c1-29-18-8-6-17(7-9-18)24-10-12-25(1 3-11-24)23(26)20-14-16-15-31(27,28)21-5-3-2-4-19(21)22(16)30-20/h2-9,14H,10-13 ,15H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YVIJPELUPZUEJX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 34, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "454.10209953" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H22N2O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "454.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CC4=C(S3)C5=CC=CC=C5S(=O) (=O)C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CC4=C(S3)C5=CC=CC=C5S(=O) (=O)C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 104, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "454.10209953" } }, count { heavy-atom 31, 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 } } }