PC-Compound ::= { id { id cid 3404474 }, 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 }, element { o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 25, 25, 26, 26, 29, 29, 30, 30, 31 }, aid2 { 9, 12, 11, 13, 24, 28, 27, 27, 28, 47, 7, 24, 28, 10, 15, 32, 33, 11, 16, 19, 20, 17, 13, 34, 35, 36, 37, 16, 18, 24, 25, 26, 38, 18, 39, 40, 22, 41, 23, 42, 22, 23, 27, 43, 44, 29, 45, 30, 46, 31, 48, 31, 49, 50 }, order { single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 125865, 10, -4 }, { 125865, 10, -4 }, { 89899, 10, -4 }, { 60227, 10, -4 }, { 7605, 10, -3 }, { 81809, 10, -4 }, { 75118, 10, -4 }, { 49836, 10, -4 }, { 116925, 10, -4 }, { 53903, 10, -4 }, { 116925, 10, -4 }, { 134925, 10, -4 }, { 134925, 10, -4 }, { 99605, 10, -4 }, { 3989, 10, -3 }, { 108265, 10, -4 }, { 108265, 10, -4 }, { 99605, 10, -4 }, { 63848, 10, -4 }, { 48025, 10, -4 }, { 62038, 10, -4 }, { 67916, 10, -4 }, { 52092, 10, -4 }, { 90944, 10, -4 }, { 34013, 10, -4 }, { 35823, 10, -4 }, { 66105, 10, -4 }, { 80118, 10, -4 }, { 24067, 10, -4 }, { 25878, 10, -4 }, { 2, 10, 0 }, { 49403, 10, -4 }, { 55851, 10, -4 }, { 137016, 10, -4 }, { 141034, 10, -4 }, { 141034, 10, -4 }, { 137016, 10, -4 }, { 108265, 10, -4 }, { 108265, 10, -4 }, { 94235, 10, -4 }, { 67492, 10, -4 }, { 41859, 10, -4 }, { 74082, 10, -4 }, { 48448, 10, -4 }, { 36534, 10, -4 }, { 39467, 10, -4 }, { 79695, 10, -4 }, { 20423, 10, -4 }, { 23356, 10, -4 }, { 13834, 10, -4 } }, y { { 24466, 10, -4 }, { 4516, 10, -3 }, { 14868, 10, -4 }, { 10698, 10, -4 }, { 3653, 10, -4 }, { 2888, 10, -3 }, { 21449, 10, -4 }, { -33934, 10, -4 }, { 29813, 10, -4 }, { -24798, 10, -4 }, { 39813, 10, -4 }, { 29605, 10, -4 }, { 40021, 10, -4 }, { 29813, 10, -4 }, { -34979, 10, -4 }, { 24813, 10, -4 }, { 44813, 10, -4 }, { 39813, 10, -4 }, { -23753, 10, -4 }, { -16708, 10, -4 }, { -6527, 10, -4 }, { -14618, 10, -4 }, { -7573, 10, -4 }, { 24813, 10, -4 }, { -26889, 10, -4 }, { -44114, 10, -4 }, { 2608, 10, -4 }, { 12789, 10, -4 }, { -27934, 10, -4 }, { -4516, 10, -3 }, { -3707, 10, -3 }, { -40119, 10, -4 }, { -35434, 10, -4 }, { 23768, 10, -4 }, { 30666, 10, -4 }, { 3896, 10, -3 }, { 45858, 10, -4 }, { 18613, 10, -4 }, { 51013, 10, -4 }, { 42913, 10, -4 }, { -28769, 10, -4 }, { -17356, 10, -4 }, { -1397, 10, -3 }, { -2557, 10, -4 }, { -21225, 10, -4 }, { -4913, 10, -3 }, { -1363, 10, -4 }, { -22918, 10, -4 }, { -50824, 10, -4 }, { -37718, 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, 6, 6, 7, 9, 9, 10, 10, 11, 14, 14, 15, 15, 17, 19, 20, 21, 21, 25, 26, 29, 30 }, aid2 { 24, 28, 7, 24, 28, 11, 16, 19, 20, 17, 16, 18, 25, 26, 18, 22, 23, 22, 23, 29, 30, 31, 31 } } } } } }, 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 { 591, 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 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 5 }, { 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 '00000371E07B38000000000000000000000000000001600000003460C1 00000000000091D400001E00180000000C04A19A02311682C00440AA02217230009208022C2000 1F8821268CD98D26B284BD1B8E392AF4CD330AA987FAFCFCCE6000010000004000C00002000000 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "4-benzyl-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadi azol-2-yl]benzamide" }, { 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 "N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl ]-4-(phenylmethyl)benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "4-benzyl-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadi azol-2-yl]benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl ]-4-(phenylmethyl)benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "4-benzyl-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadi azol-2-yl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C24H19N3O4/c28-22(18-8-6-17(7-9-18)14-16-4-2-1-3-5- 16)25-24-27-26-23(31-24)19-10-11-20-21(15-19)30-13-12-29-20/h1-11,15H,12-14H2, (H,25,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "GGVBKTNJGODJLB-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 { 42, 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 { 413137556, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C24H19N3O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 41342536, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1COC2=C(O1)C=CC(=C2)C3=NN=C(O3)NC(=O)C4=CC=C(C=C4)CC5=CC=CC =C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1COC2=C(O1)C=CC(=C2)C3=NN=C(O3)NC(=O)C4=CC=C(C=C4)CC5=CC=CC =C5" }, { 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 { 865, 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 { 413137556, 10, -6 } } }, count { heavy-atom 31, 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 11 } }