PC-Compound ::= { id { id cid 3566794 }, 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 }, element { s, f, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 18, 18, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32 }, aid2 { 17, 19, 25, 14, 19, 20, 5, 19, 20, 7, 8, 9, 10, 11, 12, 33, 34, 35, 36, 37, 38, 39, 40, 41, 15, 42, 16, 43, 15, 16, 17, 18, 44, 45, 46, 47, 50, 51, 21, 48, 49, 22, 23, 24, 25, 26, 27, 52, 28, 53, 30, 31, 54, 29, 55, 29, 56, 57, 32, 58, 32, 59, 60 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, 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, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 68212, 10, -4 }, { 43321, 10, -4 }, { 60121, 10, -4 }, { 76302, 10, -4 }, { 73212, 10, -4 }, { 76872, 10, -4 }, { 76872, 10, -4 }, { 76872, 10, -4 }, { 86872, 10, -4 }, { 66872, 10, -4 }, { 68212, 10, -4 }, { 85532, 10, -4 }, { 76872, 10, -4 }, { 50611, 10, -4 }, { 68212, 10, -4 }, { 85532, 10, -4 }, { 76872, 10, -4 }, { 48532, 10, -4 }, { 68212, 10, -4 }, { 63212, 10, -4 }, { 39021, 10, -4 }, { 57334, 10, -4 }, { 36942, 10, -4 }, { 3159, 10, -3 }, { 47388, 10, -4 }, { 61401, 10, -4 }, { 27431, 10, -4 }, { 22079, 10, -4 }, { 2, 10, 0 }, { 41511, 10, -4 }, { 55523, 10, -4 }, { 45578, 10, -4 }, { 83072, 10, -4 }, { 76872, 10, -4 }, { 70672, 10, -4 }, { 86872, 10, -4 }, { 93072, 10, -4 }, { 86872, 10, -4 }, { 66872, 10, -4 }, { 60672, 10, -4 }, { 66872, 10, -4 }, { 62842, 10, -4 }, { 90901, 10, -4 }, { 44415, 10, -4 }, { 49748, 10, -4 }, { 62842, 10, -4 }, { 90901, 10, -4 }, { 54728, 10, -4 }, { 49395, 10, -4 }, { 78992, 10, -4 }, { 82978, 10, -4 }, { 4155, 10, -3 }, { 32879, 10, -4 }, { 67567, 10, -4 }, { 26142, 10, -4 }, { 17472, 10, -4 }, { 14103, 10, -4 }, { 35345, 10, -4 }, { 58045, 10, -4 }, { 41934, 10, -4 } }, y { { -2148, 10, -4 }, { -25446, 10, -4 }, { -18026, 10, -4 }, { -18026, 10, -4 }, { -27536, 10, -4 }, { 42852, 10, -4 }, { 32852, 10, -4 }, { 52852, 10, -4 }, { 42852, 10, -4 }, { 42852, 10, -4 }, { 27852, 10, -4 }, { 27852, 10, -4 }, { 12852, 10, -4 }, { -14936, 10, -4 }, { 17852, 10, -4 }, { 17852, 10, -4 }, { 2852, 10, -4 }, { -5154, 10, -4 }, { -12148, 10, -4 }, { -27536, 10, -4 }, { -2064, 10, -4 }, { -35626, 10, -4 }, { 7718, 10, -4 }, { -8755, 10, -4 }, { -34581, 10, -4 }, { -44762, 10, -4 }, { 10808, 10, -4 }, { -5665, 10, -4 }, { 4116, 10, -4 }, { -42671, 10, -4 }, { -52852, 10, -4 }, { -51807, 10, -4 }, { 52852, 10, -4 }, { 59052, 10, -4 }, { 52852, 10, -4 }, { 36652, 10, -4 }, { 42852, 10, -4 }, { 49052, 10, -4 }, { 49052, 10, -4 }, { 42852, 10, -4 }, { 36652, 10, -4 }, { 30952, 10, -4 }, { 30952, 10, -4 }, { -15152, 10, -4 }, { -21075, 10, -4 }, { 14752, 10, -4 }, { 14752, 10, -4 }, { -4938, 10, -4 }, { 986, 10, -4 }, { -2974, 10, -4 }, { 3929, 10, -4 }, { 11866, 10, -4 }, { -1482, 10, -3 }, { -4541, 10, -3 }, { 16872, 10, -4 }, { -9814, 10, -4 }, { 6032, 10, -4 }, { -42023, 10, -4 }, { -58516, 10, -4 }, { -56823, 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 { 3, 3, 4, 4, 5, 7, 7, 11, 12, 13, 13, 21, 21, 22, 22, 23, 24, 25, 26, 27, 28, 30, 31 }, aid2 { 19, 20, 5, 19, 20, 11, 12, 15, 16, 15, 16, 23, 24, 25, 26, 27, 28, 30, 31, 29, 29, 32, 32 } } } } } }, 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 { 554, 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 4 }, { 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 0 }, { 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 8 }, { 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 '00000371E07B01004000000000000000000000000001600000003060C0 00000000000001D400001D04080000000E00C55B0CB310870C1008A2022262240092D00B6000B0 1DC8202804988828A2A099118420086088028888071080C00FC000000000000000800000000000 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 "3-[(4-tert-butylphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4- (2-phenylethyl)-1,2,4-triazole" }, { 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 "3-[(4-tert-butylphenyl)methylthio]-5-(2-fluorophenyl)-4-(2-p henylethyl)-1,2,4-triazole" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "3-[(4-tert-butylphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4- (2-phenylethyl)-1,2,4-triazole" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "3-[(4-tert-butylphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4- (2-phenylethyl)-1,2,4-triazole" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "3-[(4-tert-butylbenzyl)thio]-5-(2-fluorophenyl)-4-phenethyl- 1,2,4-triazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C27H28FN3S/c1-27(2,3)22-15-13-21(14-16-22)19-32-26- 30-29-25(23-11-7-8-12-24(23)28)31(26)18-17-20-9-5-4-6-10-20/h4-16H,17-19H2,1-3 H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "GILUOQIRWPPTEC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 71, 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 { 445198797, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C27H28FN3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 445594723, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC(C)(C)C1=CC=C(C=C1)CSC2=NN=C(N2CCC3=CC=CC=C3)C4=CC=CC=C4F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC(C)(C)C1=CC=C(C=C1)CSC2=NN=C(N2CCC3=CC=CC=C3)C4=CC=CC=C4F" }, { 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 { 56, 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 { 445198797, 10, -6 } } }, count { heavy-atom 32, 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 } }