PC-Compound ::= { id { id cid 3137674 }, 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 }, element { 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, 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, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 27, 27, 27 }, aid2 { 15, 23, 11, 10, 14, 26, 27, 8, 10, 11, 14, 20, 35, 9, 14, 28, 15, 29, 30, 12, 13, 13, 17, 16, 31, 32, 18, 33, 19, 34, 19, 36, 37, 21, 22, 24, 38, 25, 39, 40, 41, 42, 26, 43, 26, 44, 45, 46, 47 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 9, bottom 14, below 28, parity any, type tetrahedral } }, 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 }, conformers { { x { { 82619, 10, -4 }, { 49889, 10, -4 }, { 49889, 10, -4 }, { 62619, 10, -4 }, { 97619, 10, -4 }, { 52619, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 82619, 10, -4 }, { 97619, 10, -4 }, { 92619, 10, -4 }, { 107619, 10, -4 }, { 59519, 10, -4 }, { 68695, 10, -4 }, { 61793, 10, -4 }, { 76542, 10, -4 }, { 83445, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 80719, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 71419, 10, -4 }, { 95719, 10, -4 }, { 92619, 10, -4 }, { 98819, 10, -4 }, { 92619, 10, -4 }, { 79519, 10, -4 }, { 103819, 10, -4 }, { 107619, 10, -4 }, { 113819, 10, -4 }, { 107619, 10, -4 } }, y { { 30195, 10, -4 }, { -4678, 10, -4 }, { 30427, 10, -4 }, { -4446, 10, -4 }, { -30427, 10, -4 }, { 12874, 10, -4 }, { 4214, 10, -4 }, { 12874, 10, -4 }, { 21535, 10, -4 }, { 20922, 10, -4 }, { 4827, 10, -4 }, { 17874, 10, -4 }, { 7874, 10, -4 }, { 4214, 10, -4 }, { 21535, 10, -4 }, { 2874, 10, -4 }, { 22874, 10, -4 }, { 7874, 10, -4 }, { 17874, 10, -4 }, { -4446, 10, -4 }, { -13106, 10, -4 }, { -4446, 10, -4 }, { 30195, 10, -4 }, { -21767, 10, -4 }, { -13106, 10, -4 }, { -21767, 10, -4 }, { -30427, 10, -4 }, { 18244, 10, -4 }, { 2764, 10, -3 }, { 23655, 10, -4 }, { 15429, 10, -4 }, { 19414, 10, -4 }, { -3326, 10, -4 }, { 29074, 10, -4 }, { 9583, 10, -4 }, { 4774, 10, -4 }, { 20974, 10, -4 }, { -13106, 10, -4 }, { 923, 10, -4 }, { 23995, 10, -4 }, { 30195, 10, -4 }, { 36395, 10, -4 }, { -27136, 10, -4 }, { -13106, 10, -4 }, { -36627, 10, -4 }, { -30427, 10, -4 }, { -24227, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 12, 12, 13, 16, 17, 18, 20, 20, 21, 22, 24, 25 }, aid2 { 9, 13, 17, 16, 18, 19, 19, 21, 22, 24, 25, 26, 26 } } } } } }, 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 { 538, 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 5 }, { 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 7 }, { 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 '00000371E07B3800400000000000000000000000000160000000306000 000000000058014000001E04100000000C2CC5D806B2C683C00408880225525000820800252210 0888018E6CC80C6632E4B5BB94312864D631C8E987BDC8808E8040000000100000008000000020 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-(1,3-dioxoisoindolin-2-yl)-N-(4-methoxyphenyl)-4-methylsul fanyl-butanamide" }, { 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-(1,3-dioxo-2-isoindolyl)-N-(4-methoxyphenyl)-4-(methylthio )butanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)-4-methylsulfa nylbutanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[1,3-bis(oxidanylidene)isoindol-2-yl]-N-(4-methoxyphenyl)- 4-methylsulfanyl-butanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-(4-methoxyphenyl)-4-(methylthio)-2-phthalimido-butyramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C20H20N2O4S/c1-26-14-9-7-13(8-10-14)21-18(23)17(11- 12-27-2)22-19(24)15-5-3-4-6-16(15)20(22)25/h3-10,17H,11-12H2,1-2H3,(H,21,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "SAFKKYGAWFOCHH-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 { 28, 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 { 384114378, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C20H20N2O4S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 3844488, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "COC1=CC=C(C=C1)NC(=O)C(CCSC)N2C(=O)C3=CC=CC=C3C2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "COC1=CC=C(C=C1)NC(=O)C(CCSC)N2C(=O)C3=CC=CC=C3C2=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 { 101, 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 { 384114378, 10, -6 } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }