PC-Compound ::= { id { id cid 2056301 }, 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, 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, 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, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 12, 12, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 30, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 10, 11, 16, 32, 13, 25, 33, 29, 34, 10, 11, 12, 10, 13, 14, 11, 13, 15, 16, 18, 19, 20, 17, 35, 22, 21, 23, 24, 36, 27, 37, 28, 38, 25, 39, 26, 40, 30, 41, 26, 42, 29, 43, 31, 44, 31, 45, 30, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 11, lbottom 13, right 15, rtop 17, rbottom 35, parity same, 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, 55, 56 }, conformers { { x { { 89282, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 106603, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 85991, 10, -4 }, { 97942, 10, -4 }, { 83913, 10, -4 }, { 3732, 10, -3 }, { 57932, 10, -4 }, { 5135, 10, -3 }, { 85991, 10, -4 }, { 71962, 10, -4 }, { 111972, 10, -4 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 111972, 10, -4 }, { 42881, 10, -4 }, { 40611, 10, -4 }, { 49081, 10, -4 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 } }, y { { -25, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { 275, 10, -2 }, { 175, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { -175, 10, -2 }, { 125, 10, -2 }, { -175, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { 175, 10, -2 }, { -275, 10, -2 }, { 25, 10, -2 }, { -275, 10, -2 }, { 125, 10, -2 }, { -325, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 275, 10, -2 }, { -175, 10, -2 }, { 275, 10, -2 }, { -125, 10, -2 }, { 237, 10, -2 }, { -144, 10, -2 }, { 63, 10, -2 }, { 306, 10, -2 }, { 237, 10, -2 }, { -306, 10, -2 }, { -6, 10, -2 }, { -306, 10, -2 }, { -387, 10, -2 }, { 144, 10, -2 }, { 387, 10, -2 }, { -87, 10, -2 }, { 306, 10, -2 }, { -12131, 10, -4 }, { -206, 10, -2 }, { -22869, 10, -4 }, { 275, 10, -2 }, { 337, 10, -2 }, { 275, 10, -2 }, { -125, 10, -2 }, { -187, 10, -2 }, { -125, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 14, 14, 16, 17, 17, 18, 19, 20, 21, 22, 23, 24, 25, 27, 28, 29 }, aid2 { 16, 18, 19, 20, 22, 21, 23, 24, 27, 28, 25, 26, 30, 26, 29, 31, 31, 30 } } } } } }, 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 { 796, 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 0 }, { 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 6 }, { 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 '00000371E07B38004000000000000000000000000000000000003C60C1 000000000000015000001E04000000000C0C81980233C6830004008C0225525000820800212208 08880107ECC88F262ACCF19B85302A6CC513DAE9A790C0100E2000010000005000400002000000 A000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(5Z)-5-[(3,4-dimethoxyphenyl)methylene]-1-(2-methoxyphenyl)- 3-phenyl-2-thioxo-hexahydropyrimidine-4,6-dione" }, { 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 "(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(2-methoxyphenyl )-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(2-methoxyphenyl )-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(2-methoxyphenyl )-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(5Z)-1-(2-methoxyphenyl)-3-phenyl-2-thioxo-5-veratrylidene-h exahydropyrimidine-4,6-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C26H22N2O5S/c1-31-21-12-8-7-11-20(21)28-25(30)19(15 -17-13-14-22(32-2)23(16-17)33-3)24(29)27(26(28)34)18-9-5-4-6-10-18/h4-16H,1-3H 3/b19-15-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "WVDXOOUVFHBOSV-CYVLTUHYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 474124943, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C26H22N2O5S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 47452828, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "COC1=C(C=C(C=C1)C=C2C(=O)N(C(=S)N(C2=O)C3=CC=CC=C3OC)C4=CC=C C=C4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "COC1=C(C=C(C=C1)/C=C\2/C(=O)N(C(=S)N(C2=O)C3=CC=CC=C3OC)C4=C C=CC=C4)OC" }, { 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 { 1, 10, 2 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 474124943, 10, -6 } } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }