PC-Compound ::= { id { id cid 2892733 }, 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, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 23, 23, 24, 25, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 26, 27, 14, 15, 22, 25, 26, 11, 22, 39, 21, 25, 26, 10, 11, 14, 15, 16, 17, 13, 14, 19, 15, 20, 18, 37, 18, 38, 40, 23, 41, 24, 42, 22, 43, 44, 24, 45, 46, 27, 28, 29, 47, 30, 48, 31, 49, 32, 33, 34, 50, 35, 51, 36, 52, 36, 53, 54 }, order { single, single, double, double, double, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 27, ltop 1, lbottom 25, right 28, rtop 29, rbottom 47, parity any, type planar }, planar { left 29, ltop 28, lbottom 48, right 30, rtop 31, rbottom 49, parity any, type planar } }, 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 { { 97019, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 81464, 10, -4 }, { 74654, 10, -4 }, { 92606, 10, -4 }, { 64144, 10, -4 }, { 81232, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 6426, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 6426, 10, -3 }, { 73321, 10, -4 }, { 73321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 72631, 10, -4 }, { 72746, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 82163, 10, -4 }, { 90414, 10, -4 }, { 9192, 10, -3 }, { 95881, 10, -4 }, { 105813, 10, -4 }, { 109775, 10, -4 }, { 119707, 10, -4 }, { 125678, 10, -4 }, { 123669, 10, -4 }, { 135611, 10, -4 }, { 133601, 10, -4 }, { 139572, 10, -4 }, { 64188, 10, -4 }, { 78678, 10, -4 }, { 5874, 10, -3 }, { 78678, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 70443, 10, -4 }, { 66538, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 92179, 10, -4 }, { 109515, 10, -4 }, { 106073, 10, -4 }, { 123222, 10, -4 }, { 119967, 10, -4 }, { 139313, 10, -4 }, { 136057, 10, -4 }, { 14573, 10, -3 } }, y { { 12232, 10, -4 }, { -1186, 10, -3 }, { -5186, 10, -3 }, { -11314, 10, -4 }, { 25246, 10, -4 }, { -5033, 10, -4 }, { -11514, 10, -4 }, { 8685, 10, -4 }, { -2686, 10, -3 }, { -3686, 10, -3 }, { -21513, 10, -4 }, { -2686, 10, -3 }, { -3686, 10, -3 }, { -2186, 10, -3 }, { -4186, 10, -3 }, { -42207, 10, -4 }, { -26652, 10, -4 }, { -37068, 10, -4 }, { -21513, 10, -4 }, { -42207, 10, -4 }, { 3585, 10, -4 }, { -6414, 10, -4 }, { -26652, 10, -4 }, { -37068, 10, -4 }, { 18642, 10, -4 }, { 4723, 10, -4 }, { 20834, 10, -4 }, { 30016, 10, -4 }, { 31176, 10, -4 }, { 40358, 10, -4 }, { 41518, 10, -4 }, { 33496, 10, -4 }, { 507, 10, -2 }, { 34656, 10, -4 }, { 5186, 10, -3 }, { 43838, 10, -4 }, { -48406, 10, -4 }, { -23531, 10, -4 }, { -8476, 10, -4 }, { -40189, 10, -4 }, { -15314, 10, -4 }, { -48406, 10, -4 }, { 9386, 10, -4 }, { 2438, 10, -4 }, { -23531, 10, -4 }, { -40189, 10, -4 }, { 34989, 10, -4 }, { 26202, 10, -4 }, { 45331, 10, -4 }, { 27803, 10, -4 }, { 55673, 10, -4 }, { 29683, 10, -4 }, { 57553, 10, -4 }, { 44558, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 11, 12, 12, 13, 16, 17, 19, 20, 23, 27, 29, 31, 31, 32, 33, 34, 35 }, aid2 { 10, 11, 16, 17, 13, 19, 20, 18, 18, 23, 24, 24, 28, 30, 32, 33, 34, 35, 36, 36 } } } } } }, charge 0, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 998, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E07B38004000000000000000000000000001600000003060C1 800000000000C15000001E04100000000C0CC1D80430C083C000088802A5525000820000650210 0888018864C808603AC095B1942188609620C8C9C71D88C08E8000004000120000800004800024 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-(5-cinnamylidene-2,4-dioxo-thiazolidin-3-yl)-N-(9,10-dioxo -1-anthryl)acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-(5-cinnamylidene-2,4-dioxo-3-thiazolidinyl)-N-(9,10-dioxo- 1-anthracenyl)acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-(9,10-d ioxoanthracen-1-yl)acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-[9,10-bis(oxidanylidene)anthracen-1-yl]-2-[5-cinnamylidene -2,4-bis(oxidanylidene)-1,3-thiazolidin-3-yl]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-(5-cinnamylidene-2,4-diketo-thiazolidin-3-yl)-N-(9,10-dike to-1-anthryl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C28H18N2O5S/c31-23(16-30-27(34)22(36-28(30)35)15-6- 10-17-8-2-1-3-9-17)29-21-14-7-13-20-24(21)26(33)19-12-5-4-11-18(19)25(20)32/h1 -15H,16H2,(H,29,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "NWAHKQMDEOLGDA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 54, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 494093643, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C28H18N2O5S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 49451792, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1=CC=C(C=C1)C=CC=C2C(=O)N(C(=O)S2)CC(=O)NC3=CC=CC4=C3C(=O)C 5=CC=CC=C5C4=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1=CC=C(C=C1)C=CC=C2C(=O)N(C(=O)S2)CC(=O)NC3=CC=CC4=C3C(=O)C 5=CC=CC=C5C4=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 126, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 494093643, 10, -6 } } }, count { heavy-atom 36, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 11 } }