PC-Compound ::= { id { id cid 11399244 }, 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, 64, 65, 66, 67, 68, 69, 70 }, element { f, f, f, f, f, f, f, o, o, o, 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, 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, 2, 3, 4, 5, 6, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 35, 35, 36, 36, 39, 39, 40, 40, 40, 41, 41 }, aid2 { 37, 37, 37, 38, 38, 38, 42, 16, 17, 21, 64, 20, 14, 17, 18, 20, 22, 31, 18, 29, 16, 21, 43, 19, 20, 23, 24, 44, 45, 46, 47, 26, 27, 28, 48, 49, 25, 29, 53, 54, 55, 50, 51, 52, 26, 30, 56, 32, 57, 33, 58, 59, 35, 36, 60, 61, 62, 34, 38, 34, 37, 63, 39, 40, 41, 65, 42, 66, 67, 68, 69, 42, 70 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 11, top 16, bottom 21, below 43, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 71962, 10, -4 }, { 58301, 10, -4 }, { 68301, 10, -4 }, { 2, 10, 0 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 97942, 10, -4 }, { 59641, 10, -4 }, { 29609, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 46551, 10, -4 }, { 45981, 10, -4 }, { 49641, 10, -4 }, { 62731, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3704, 10, -3 }, { 54641, 10, -4 }, { 55981, 10, -4 }, { 35981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 45581, 10, -4 }, { 50289, 10, -4 }, { 43576, 10, -4 }, { 65831, 10, -4 }, { 68395, 10, -4 }, { 32155, 10, -4 }, { 39951, 10, -4 }, { 35981, 10, -4 }, { 29781, 10, -4 }, { 35981, 10, -4 }, { 55981, 10, -4 }, { 62181, 10, -4 }, { 55981, 10, -4 }, { 68671, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 40611, 10, -4 }, { 60201, 10, -4 }, { 68671, 10, -4 }, { 66401, 10, -4 }, { 45981, 10, -4 }, { 23712, 10, -4 }, { 66592, 10, -4 }, { 94651, 10, -4 }, { 86822, 10, -4 }, { 80622, 10, -4 }, { 74422, 10, -4 }, { 80622, 10, -4 } }, y { { -50864, 10, -4 }, { -54524, 10, -4 }, { -37204, 10, -4 }, { -50864, 10, -4 }, { -54524, 10, -4 }, { -37204, 10, -4 }, { -5864, 10, -4 }, { 54524, 10, -4 }, { 48615, 10, -4 }, { -864, 10, -4 }, { 39136, 10, -4 }, { -864, 10, -4 }, { 24136, 10, -4 }, { 45014, 10, -4 }, { -15864, 10, -4 }, { 54524, 10, -4 }, { 45014, 10, -4 }, { 29136, 10, -4 }, { -25864, 10, -4 }, { -5864, 10, -4 }, { 41924, 10, -4 }, { 9136, 10, -4 }, { -15864, 10, -4 }, { -15864, 10, -4 }, { 14136, 10, -4 }, { 24136, 10, -4 }, { -30864, 10, -4 }, { -30864, 10, -4 }, { 14136, 10, -4 }, { 9136, 10, -4 }, { -5864, 10, -4 }, { -40864, 10, -4 }, { -40864, 10, -4 }, { -45864, 10, -4 }, { 14136, 10, -4 }, { -864, 10, -4 }, { -45864, 10, -4 }, { -45864, 10, -4 }, { 9136, 10, -4 }, { 24136, 10, -4 }, { -5864, 10, -4 }, { -864, 10, -4 }, { 3889, 10, -3 }, { 6069, 10, -3 }, { 55813, 10, -4 }, { 39644, 10, -4 }, { 47536, 10, -4 }, { 38106, 10, -4 }, { 36449, 10, -4 }, { -9664, 10, -4 }, { -15864, 10, -4 }, { -22064, 10, -4 }, { -22064, 10, -4 }, { -15864, 10, -4 }, { -9664, 10, -4 }, { 27236, 10, -4 }, { -27764, 10, -4 }, { -27764, 10, -4 }, { 11036, 10, -4 }, { -11233, 10, -4 }, { -8964, 10, -4 }, { -495, 10, -4 }, { -52064, 10, -4 }, { 46699, 10, -4 }, { -3964, 10, -4 }, { 12236, 10, -4 }, { 24136, 10, -4 }, { 30336, 10, -4 }, { 24136, 10, -4 }, { -12064, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 18, 19, 19, 22, 22, 25, 27, 28, 30, 30, 32, 33, 35, 36, 39, 41 }, aid2 { 18, 29, 21, 26, 27, 28, 25, 29, 26, 32, 33, 35, 36, 34, 34, 39, 41, 42, 42 } } } } } }, 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 { 911, 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 12 }, { 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 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 '00000371E07B31C00000000000000000000000000001600000003C6080 00000000000001D000001F00000800000E28E19A1E3FF093081600A80237777400828029311220 09D8213874988A7072C09D919D6008698602D8C8271888C08F8000020000100000000004000020 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 "2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methyl-p henyl)-6-[4-(hydroxymethyl)oxazolidin-3-yl]-3-pyridyl]-N,2-dimethyl-propanamide" }, { 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-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylph enyl)-6-[4-(hydroxymethyl)-3-oxazolidinyl]-3-pyridinyl]-N,2-dimethylpropanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylph enyl)-6-[4-(hydroxymethyl)-1,3-oxazolidin-3-yl]pyridin-3-yl]-N,2-dimethylpropa namide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoranyl-2-methy l-phenyl)-6-[4-(hydroxymethyl)-1,3-oxazolidin-3-yl]pyridin-3-yl]-N,2-dimethyl- propanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methyl-p henyl)-6-(4-methyloloxazolidin-3-yl)-3-pyridyl]-N,2-dimethyl-propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C29H28F7N3O3/c1-16-7-20(30)5-6-22(16)23-11-25(39-15 -42-14-21(39)13-40)37-12-24(23)38(4)26(41)27(2,3)17-8-18(28(31,32)33)10-19(9-1 7)29(34,35)36/h5-12,21,40H,13-15H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "UAMQJKMLSMBOCS-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 { 62, 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 { 599201889, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C29H28F7N3O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 599539742, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C (F)(F)F)C(F)(F)F)N4COCC4CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C (F)(F)F)C(F)(F)F)N4COCC4CO" }, { 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 { 659, 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 { 599201889, 10, -6 } } }, count { heavy-atom 42, 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 1 } }