PC-Compound ::= { id { id cid 53377445 }, 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 }, element { f, f, o, o, o, o, n, 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, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 26, 27, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 34, 35 }, aid2 { 36, 36, 25, 26, 33, 36, 34, 36, 13, 22, 26, 16, 25, 58, 10, 11, 28, 29, 12, 29, 14, 15, 37, 17, 38, 39, 18, 40, 41, 20, 21, 42, 19, 43, 44, 19, 45, 46, 47, 48, 23, 49, 50, 24, 51, 52, 25, 27, 53, 24, 54, 55, 56, 57, 28, 59, 60, 61, 62, 63, 30, 31, 32, 33, 64, 35, 65, 34, 35, 66 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 22, above 7, top 25, bottom 27, below 53, 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 }, conformers { { x { { 154816, 10, -4 }, { 154816, 10, -4 }, { 43961, 10, -4 }, { 77864, 10, -4 }, { 14089, 10, -3 }, { 14089, 10, -3 }, { 63852, 10, -4 }, { 45772, 10, -4 }, { 8962, 10, -3 }, { 96312, 10, -4 }, { 9462, 10, -3 }, { 104402, 10, -4 }, { 57974, 10, -4 }, { 62041, 10, -4 }, { 48029, 10, -4 }, { 35827, 10, -4 }, { 56164, 10, -4 }, { 42151, 10, -4 }, { 46218, 10, -4 }, { 29136, 10, -4 }, { 30827, 10, -4 }, { 59785, 10, -4 }, { 2, 10, 0 }, { 21045, 10, -4 }, { 49839, 10, -4 }, { 73797, 10, -4 }, { 65662, 10, -4 }, { 79675, 10, -4 }, { 105447, 10, -4 }, { 114107, 10, -4 }, { 122767, 10, -4 }, { 114107, 10, -4 }, { 131428, 10, -4 }, { 131428, 10, -4 }, { 122767, 10, -4 }, { 146726, 10, -4 }, { 6414, 10, -3 }, { 67182, 10, -4 }, { 66348, 10, -4 }, { 42456, 10, -4 }, { 49738, 10, -4 }, { 39204, 10, -4 }, { 61736, 10, -4 }, { 54455, 10, -4 }, { 37011, 10, -4 }, { 37844, 10, -4 }, { 46651, 10, -4 }, { 40202, 10, -4 }, { 34151, 10, -4 }, { 26035, 10, -4 }, { 28911, 10, -4 }, { 36491, 10, -4 }, { 5614, 10, -3 }, { 18084, 10, -4 }, { 13936, 10, -4 }, { 14845, 10, -4 }, { 20397, 10, -4 }, { 49416, 10, -4 }, { 60646, 10, -4 }, { 69307, 10, -4 }, { 70678, 10, -4 }, { 74102, 10, -4 }, { 81384, 10, -4 }, { 122767, 10, -4 }, { 108738, 10, -4 }, { 122767, 10, -4 } }, y { { -23218, 10, -4 }, { -11462, 10, -4 }, { -67, 10, -4 }, { 12205, 10, -4 }, { -9292, 10, -4 }, { -25387, 10, -4 }, { 2024, 10, -4 }, { -17292, 10, -4 }, { -3976, 10, -4 }, { -11407, 10, -4 }, { 4685, 10, -4 }, { 2605, 10, -4 }, { 10114, 10, -4 }, { 1925, 10, -3 }, { 9069, 10, -4 }, { -18338, 10, -4 }, { 2734, 10, -3 }, { 17159, 10, -4 }, { 26294, 10, -4 }, { -10906, 10, -4 }, { -26998, 10, -4 }, { -7112, 10, -4 }, { -14974, 10, -4 }, { -24919, 10, -4 }, { -8157, 10, -4 }, { 3069, 10, -4 }, { -15202, 10, -4 }, { -5021, 10, -4 }, { -734, 10, -3 }, { -1234, 10, -3 }, { -734, 10, -3 }, { -2234, 10, -3 }, { -1234, 10, -3 }, { -2234, 10, -3 }, { -2734, 10, -3 }, { -1734, 10, -3 }, { 10762, 10, -4 }, { 15783, 10, -4 }, { 2371, 10, -3 }, { 6351, 10, -4 }, { 3109, 10, -4 }, { -23537, 10, -4 }, { 30058, 10, -4 }, { 333, 10, -2 }, { 20626, 10, -4 }, { 12699, 10, -4 }, { 32479, 10, -4 }, { 27794, 10, -4 }, { -7262, 10, -4 }, { -5537, 10, -4 }, { -32894, 10, -4 }, { -2952, 10, -3 }, { -2096, 10, -4 }, { -9077, 10, -4 }, { -16262, 10, -4 }, { -24919, 10, -4 }, { -31085, 10, -4 }, { -22308, 10, -4 }, { -18846, 10, -4 }, { -20218, 10, -4 }, { -11557, 10, -4 }, { -7739, 10, -4 }, { -10981, 10, -4 }, { -114, 10, -3 }, { -2544, 10, -3 }, { -3354, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 11, 12, 22, 30, 30, 31, 32, 33, 34 }, aid2 { 10, 11, 29, 12, 29, 27, 31, 32, 33, 35, 34, 35 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 795, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07BB9800000000000000000000000000001E2440000306000 00000000004801C000001F00180000000C2CC19B14331E87C00400AA022372300092080220A000 1C88A1AE8C981D66A284B13BB4302264DE118EA807B0D0100E2000010000004000400002000000 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-[cyclohexyl-[2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)tetra zol-2-yl]acetyl]amino]-N-cyclopentyl-propanamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-[cyclohexyl-[2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-te trazolyl]-1-oxoethyl]amino]-N-cyclopentylpropanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-[cyclohexyl-[2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)tetra zol-2-yl]acetyl]amino]-N-cyclopentylpropanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-[2-[5-[2,2-bis(fluoranyl)-1,3-benzodioxol-5-yl]-1,2,3,4-te trazol-2-yl]ethanoyl-cyclohexyl-amino]-N-cyclopentyl-propanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-[cyclohexyl-[2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)tetra zol-2-yl]acetyl]amino]-N-cyclopentyl-propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C24H30F2N6O4/c1-15(23(34)27-17-7-5-6-8-17)32(18-9-3 -2-4-10-18)21(33)14-31-29-22(28-30-31)16-11-12-19-20(13-16)36-24(25,26)35-19/h 11-13,15,17-18H,2-10,14H2,1H3,(H,27,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "GNBATSJGENIVHB-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 50422966, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C24H30F2N6O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 504529606, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(C(=O)NC1CCCC1)N(C2CCCCC2)C(=O)CN3N=C(N=N3)C4=CC5=C(C=C4)O C(O5)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(C(=O)NC1CCCC1)N(C2CCCCC2)C(=O)CN3N=C(N=N3)C4=CC5=C(C=C4)O C(O5)(F)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 112, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 50422966, 10, -5 } } }, count { heavy-atom 36, 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 2 } }