PC-Compound ::= { id { id cid 4704755 }, 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 }, element { cl, s, f, 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, 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, 2, 2, 2, 2, 3, 4, 4, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33 }, aid2 { 35, 5, 6, 17, 23, 34, 15, 20, 12, 13, 15, 17, 20, 10, 11, 14, 36, 12, 37, 38, 13, 39, 40, 43, 44, 41, 42, 16, 45, 46, 17, 18, 19, 21, 47, 22, 48, 24, 25, 49, 25, 50, 26, 27, 28, 29, 51, 30, 52, 31, 53, 32, 54, 33, 55, 34, 56, 34, 57, 35, 58, 35, 59 }, order { single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, 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 }, conformers { { x { { 2, 10, 0 }, { 66112, 10, -4 }, { 104154, 10, -4 }, { 40421, 10, -4 }, { 69202, 10, -4 }, { 63022, 10, -4 }, { 48511, 10, -4 }, { 53511, 10, -4 }, { 48511, 10, -4 }, { 39851, 10, -4 }, { 57172, 10, -4 }, { 39851, 10, -4 }, { 57172, 10, -4 }, { 48511, 10, -4 }, { 48511, 10, -4 }, { 57172, 10, -4 }, { 56602, 10, -4 }, { 65832, 10, -4 }, { 57172, 10, -4 }, { 43511, 10, -4 }, { 74492, 10, -4 }, { 65832, 10, -4 }, { 75623, 10, -4 }, { 37634, 10, -4 }, { 74492, 10, -4 }, { 83054, 10, -4 }, { 77702, 10, -4 }, { 27688, 10, -4 }, { 41701, 10, -4 }, { 92565, 10, -4 }, { 87212, 10, -4 }, { 2181, 10, -3 }, { 35823, 10, -4 }, { 94644, 10, -4 }, { 25878, 10, -4 }, { 43142, 10, -4 }, { 37731, 10, -4 }, { 33745, 10, -4 }, { 63278, 10, -4 }, { 59292, 10, -4 }, { 59292, 10, -4 }, { 63278, 10, -4 }, { 33745, 10, -4 }, { 37731, 10, -4 }, { 46391, 10, -4 }, { 42406, 10, -4 }, { 65832, 10, -4 }, { 51802, 10, -4 }, { 79862, 10, -4 }, { 65832, 10, -4 }, { 79862, 10, -4 }, { 81765, 10, -4 }, { 73094, 10, -4 }, { 25167, 10, -4 }, { 47867, 10, -4 }, { 97172, 10, -4 }, { 88501, 10, -4 }, { 15644, 10, -4 }, { 38345, 10, -4 } }, y { { -53874, 10, -4 }, { -8913, 10, -4 }, { 3448, 10, -4 }, { -12003, 10, -4 }, { -18424, 10, -4 }, { 597, 10, -4 }, { 3875, 10, -4 }, { -21514, 10, -4 }, { 23874, 10, -4 }, { 18874, 10, -4 }, { 18874, 10, -4 }, { 8875, 10, -4 }, { 8875, 10, -4 }, { 33874, 10, -4 }, { -6125, 10, -4 }, { 38874, 10, -4 }, { -12003, 10, -4 }, { 33874, 10, -4 }, { 48874, 10, -4 }, { -21514, 10, -4 }, { 38874, 10, -4 }, { 53874, 10, -4 }, { -5823, 10, -4 }, { -29604, 10, -4 }, { 48874, 10, -4 }, { -12514, 10, -4 }, { 3959, 10, -4 }, { -28559, 10, -4 }, { -3874, 10, -3 }, { -9424, 10, -4 }, { 7049, 10, -4 }, { -36649, 10, -4 }, { -4683, 10, -3 }, { 357, 10, -4 }, { -45784, 10, -4 }, { 26974, 10, -4 }, { 24701, 10, -4 }, { 17798, 10, -4 }, { 17798, 10, -4 }, { 24701, 10, -4 }, { 3048, 10, -4 }, { 9951, 10, -4 }, { 9951, 10, -4 }, { 3048, 10, -4 }, { 39701, 10, -4 }, { 32798, 10, -4 }, { 27675, 10, -4 }, { 51974, 10, -4 }, { 35775, 10, -4 }, { 60075, 10, -4 }, { 51974, 10, -4 }, { -18579, 10, -4 }, { 8107, 10, -4 }, { -22895, 10, -4 }, { -39388, 10, -4 }, { -13573, 10, -4 }, { 13113, 10, -4 }, { -36001, 10, -4 }, { -52494, 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 { 4, 4, 8, 8, 15, 16, 16, 18, 19, 21, 22, 23, 23, 24, 24, 26, 27, 28, 29, 30, 31, 32, 33 }, aid2 { 15, 20, 17, 20, 17, 18, 19, 21, 22, 25, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 34, 35, 35 } } } } } }, 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 { 766, 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 6 }, { 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 6 }, { 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 '00000371E07B31004400000000000000000000000001600000003C60C1 00000000000001D400001F06000000000D02C1DA2C30859308144AA80221725474CAD8206F5D30 08883FA91ED80E66B2A1B7399F3908E4C601B8A98798C8E08E0400000000000000080000000000 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 "5-(4-benzyl-1-piperidyl)-2-(4-chlorophenyl)-4-(4-fluoropheny l)sulfonyl-oxazole" }, { 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 "2-(4-chlorophenyl)-4-(4-fluorophenyl)sulfonyl-5-[4-(phenylme thyl)-1-piperidinyl]oxazole" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "5-(4-benzylpiperidin-1-yl)-2-(4-chlorophenyl)-4-(4-fluorophe nyl)sulfonyl-1,3-oxazole" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-(4-chlorophenyl)-4-(4-fluorophenyl)sulfonyl-5-[4-(phenylme thyl)piperidin-1-yl]-1,3-oxazole" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "5-(4-benzylpiperidino)-2-(4-chlorophenyl)-4-(4-fluorophenyl) sulfonyl-oxazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C27H24ClFN2O3S/c28-22-8-6-21(7-9-22)25-30-26(35(32, 33)24-12-10-23(29)11-13-24)27(34-25)31-16-14-20(15-17-31)18-19-4-2-1-3-5-19/h1 -13,20H,14-18H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "CDGKXYSMDPCKCC-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 { 7, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 51011802, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C27H24ClFN2O3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 511007463, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1CN(CCC1CC2=CC=CC=C2)C3=C(N=C(O3)C4=CC=C(C=C4)Cl)S(=O)(=O)C 5=CC=C(C=C5)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1CN(CCC1CC2=CC=CC=C2)C3=C(N=C(O3)C4=CC=C(C=C4)Cl)S(=O)(=O)C 5=CC=C(C=C5)F" }, { 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 { 718, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 51011802, 10, -5 } } }, count { heavy-atom 35, 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 } }