PC-Compound ::= { id { id cid 5494425 }, 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 }, element { f, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22 }, aid2 { 23, 20, 7, 8, 24, 7, 9, 20, 22, 39, 7, 13, 14, 15, 9, 10, 11, 12, 17, 16, 18, 16, 19, 25, 26, 33, 27, 28, 29, 30, 31, 32, 20, 21, 34, 22, 35, 23, 36, 23, 37, 38 }, order { single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, 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 }, conformers { { x { { 80941, 10, -4 }, { 54518, 10, -4 }, { 43548, 10, -4 }, { 29609, 10, -4 }, { 3682, 10, -3 }, { 2866, 10, -3 }, { 3366, 10, -3 }, { 4564, 10, -3 }, { 36979, 10, -4 }, { 543, 10, -2 }, { 36979, 10, -4 }, { 543, 10, -2 }, { 2366, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 4564, 10, -3 }, { 63239, 10, -4 }, { 27879, 10, -4 }, { 63239, 10, -4 }, { 458, 10, -2 }, { 723, 10, -2 }, { 27799, 10, -4 }, { 723, 10, -2 }, { 47688, 10, -4 }, { 18291, 10, -4 }, { 2056, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 3422, 10, -3 }, { 4269, 10, -3 }, { 4042, 10, -3 }, { 2903, 10, -3 }, { 63168, 10, -4 }, { 22546, 10, -4 }, { 63168, 10, -4 }, { 77657, 10, -4 }, { 22418, 10, -4 }, { 36844, 10, -4 } }, y { { 1333, 10, -3 }, { 28403, 10, -4 }, { -1663, 10, -3 }, { -8583, 10, -4 }, { 28781, 10, -4 }, { -26321, 10, -4 }, { -1766, 10, -3 }, { -6912, 10, -4 }, { -1912, 10, -4 }, { -1912, 10, -4 }, { 8088, 10, -4 }, { 8088, 10, -4 }, { -34981, 10, -4 }, { -21321, 10, -4 }, { -31321, 10, -4 }, { 13088, 10, -4 }, { -7258, 10, -4 }, { 13157, 10, -4 }, { 13435, 10, -4 }, { 23503, 10, -4 }, { -212, 10, -3 }, { 23573, 10, -4 }, { 8296, 10, -4 }, { -21244, 10, -4 }, { -31881, 10, -4 }, { -4035, 10, -3 }, { -15951, 10, -4 }, { -18221, 10, -4 }, { -2669, 10, -3 }, { -3669, 10, -3 }, { -34421, 10, -4 }, { -25951, 10, -4 }, { -38081, 10, -4 }, { -13458, 10, -4 }, { 9995, 10, -4 }, { 19634, 10, -4 }, { -524, 10, -3 }, { 26652, 10, -4 }, { 34981, 10, -4 } }, style { annotation { 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, 5, 8, 8, 9, 10, 10, 11, 11, 12, 12, 16, 17, 18, 19, 21 }, aid2 { 7, 8, 7, 9, 20, 22, 9, 10, 11, 12, 17, 16, 18, 16, 19, 20, 21, 22, 23, 23 } } } } } }, 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 { 529, 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 3 }, { 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 2 }, { 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 1 }, { 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 '00000371E07B2100000000000000000000000000000160000000306080 000000000058C1F400001F00100000000E08C19F0C33D0F6C99000A8032776740082802DA512A0 0999A12854D88868B2C09D91942108688202C8C9271C89C09EC800024000120020900004800024 0040000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)1 3-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "VNDWQCSOSCCWIP-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 { 4, 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 { 30912774, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C18H16FN3O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 309337543, 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=NC2=C(N1)C3=C(C=C(C=C3)F)C4=C2C=CNC4=O" }, { 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=NC2=C(N1)C3=C(C=C(C=C3)F)C4=C2C=CNC4=O" }, { 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 { 578, 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 { 30912774, 10, -5 } } }, count { heavy-atom 23, 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 13 } }