PC-Compound ::= { id { id cid 5516360 }, 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, 57, 58, 59, 60, 61, 62, 63 }, element { s, o, o, o, n, n, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 22, 24, 24, 24, 25, 25, 25, 26, 26, 26, 28, 29, 29, 30, 30, 31, 31, 32, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 13, 25, 23, 35, 31, 36, 27, 10, 11, 13, 7, 10, 13, 9, 27, 52, 28, 12, 16, 17, 14, 15, 19, 37, 20, 38, 21, 39, 22, 40, 19, 20, 24, 41, 42, 23, 43, 23, 44, 45, 46, 47, 27, 48, 49, 28, 29, 30, 34, 32, 50, 33, 51, 32, 33, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, order { single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop -1, lbottom 8, right 28, rtop 26, rbottom 34, 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, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 83733, 10, -4 }, { 66132, 10, -4 }, { 163091, 10, -4 }, { 102754, 10, -4 }, { 66132, 10, -4 }, { 61132, 10, -4 }, { 71132, 10, -4 }, { 108107, 10, -4 }, { 117617, 10, -4 }, { 58042, 10, -4 }, { 66132, 10, -4 }, { 48532, 10, -4 }, { 74223, 10, -4 }, { 411, 10, -2 }, { 46453, 10, -4 }, { 57472, 10, -4 }, { 74793, 10, -4 }, { 29511, 10, -4 }, { 3159, 10, -3 }, { 36942, 10, -4 }, { 57472, 10, -4 }, { 74793, 10, -4 }, { 66132, 10, -4 }, { 2, 10, 0 }, { 91165, 10, -4 }, { 134559, 10, -4 }, { 100675, 10, -4 }, { 125049, 10, -4 }, { 136638, 10, -4 }, { 141991, 10, -4 }, { 15358, 10, -3 }, { 146149, 10, -4 }, { 151501, 10, -4 }, { 12297, 10, -3 }, { 74793, 10, -4 }, { 170522, 10, -4 }, { 42389, 10, -4 }, { 5106, 10, -3 }, { 52103, 10, -4 }, { 80162, 10, -4 }, { 26982, 10, -4 }, { 35653, 10, -4 }, { 52103, 10, -4 }, { 80162, 10, -4 }, { 18084, 10, -4 }, { 14103, 10, -4 }, { 21916, 10, -4 }, { 94075, 10, -4 }, { 86279, 10, -4 }, { 132031, 10, -4 }, { 140702, 10, -4 }, { 106818, 10, -4 }, { 147438, 10, -4 }, { 156109, 10, -4 }, { 129034, 10, -4 }, { 12168, 10, -3 }, { 116905, 10, -4 }, { 71693, 10, -4 }, { 80162, 10, -4 }, { 77893, 10, -4 }, { 174671, 10, -4 }, { 17513, 10, -3 }, { 166374, 10, -4 } }, y { { 12056, 10, -4 }, { -30731, 10, -4 }, { 13589, 10, -4 }, { 5876, 10, -4 }, { 9269, 10, -4 }, { 24657, 10, -4 }, { 24657, 10, -4 }, { 22349, 10, -4 }, { 19259, 10, -4 }, { 15146, 10, -4 }, { -731, 10, -4 }, { 12056, 10, -4 }, { 15146, 10, -4 }, { 18748, 10, -4 }, { 2275, 10, -4 }, { -5731, 10, -4 }, { -5731, 10, -4 }, { 5876, 10, -4 }, { 15657, 10, -4 }, { -815, 10, -4 }, { -15731, 10, -4 }, { -15731, 10, -4 }, { -20731, 10, -4 }, { 2786, 10, -4 }, { 18748, 10, -4 }, { 2286, 10, -3 }, { 15657, 10, -4 }, { 2595, 10, -3 }, { 13078, 10, -4 }, { 29551, 10, -4 }, { 16679, 10, -4 }, { 9988, 10, -4 }, { 26461, 10, -4 }, { 35731, 10, -4 }, { -35731, 10, -4 }, { 2028, 10, -3 }, { 24812, 10, -4 }, { -1874, 10, -4 }, { -2631, 10, -4 }, { -2631, 10, -4 }, { 19806, 10, -4 }, { -688, 10, -3 }, { -18831, 10, -4 }, { -18831, 10, -4 }, { 8682, 10, -4 }, { 87, 10, -3 }, { -3111, 10, -4 }, { 24222, 10, -4 }, { 22565, 10, -4 }, { 893, 10, -3 }, { 35616, 10, -4 }, { 28413, 10, -4 }, { 3924, 10, -4 }, { 3061, 10, -3 }, { 3702, 10, -3 }, { 41796, 10, -4 }, { 34442, 10, -4 }, { -41101, 10, -4 }, { -38831, 10, -4 }, { -30362, 10, -4 }, { 15673, 10, -4 }, { 24429, 10, -4 }, { 24888, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 11, 11, 12, 12, 14, 15, 16, 17, 18, 18, 21, 22, 26, 26, 29, 30, 31, 31 }, aid2 { 10, 13, 7, 10, 13, 16, 17, 14, 15, 19, 20, 21, 22, 19, 20, 23, 23, 29, 30, 32, 33, 32, 33 } } } } } }, 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 "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 716, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07BB0004000000000000000000000000001600000003060C0 00000000000001D400001E04180000000C0C85DB02B3D6876E1408AA032772740092D82B6122B0 1F8820366C988C2EA2C4B99B84302864D813C8E827B0C0800E6040000000000000C08000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2-[[4-(4-methoxyp henyl)-5-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2-[[4-(4-methoxyp henyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]thio]acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2-[[4-(4-methoxyp henyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2-[[4-(4-methoxyp henyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2-[[4-(4-methoxyp henyl)-5-(p-tolyl)-1,2,4-triazol-3-yl]thio]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C27H27N5O3S/c1-18-5-7-21(8-6-18)26-30-31-27(32(26)2 2-11-15-24(35-4)16-12-22)36-17-25(33)29-28-19(2)20-9-13-23(34-3)14-10-20/h5-16 H,17H2,1-4H3,(H,29,33)/b28-19+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "RBWUJIWFCJHZEB-TURZUDJPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 51, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 501183461, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C27H27N5O3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 50159998, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1=CC=C(C=C1)C2=NN=C(N2C3=CC=C(C=C3)OC)SCC(=O)NN=C(C)C4=CC= C(C=C4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1=CC=C(C=C1)C2=NN=C(N2C3=CC=C(C=C3)OC)SCC(=O)N/N=C(\C)/C4= CC=C(C=C4)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 116, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 501183461, 10, -6 } } }, count { heavy-atom 36, 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 2 } }