PC-Compounds ::= { { id { id cid 16190293 }, 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 }, element { cl, 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, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 16, 16, 16, 16, 18, 18, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 21, 7, 12, 15, 26, 19, 27, 8, 9, 11, 12, 17, 17, 10, 28, 29, 12, 30, 31, 13, 14, 32, 33, 34, 15, 35, 18, 36, 19, 17, 20, 37, 38, 19, 39, 21, 22, 23, 24, 40, 25, 41, 25, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { 62949, 10, -4 }, { 63871, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 80052, 10, -4 }, { 66962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 82839, 10, -4 }, { 76962, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 78772, 10, -4 }, { 68827, 10, -4 }, { 8465, 10, -3 }, { 64759, 10, -4 }, { 80582, 10, -4 }, { 70637, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 51541, 10, -4 }, { 49272, 10, -4 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 87979, 10, -4 }, { 87146, 10, -4 }, { 31951, 10, -4 }, { 90816, 10, -4 }, { 58593, 10, -4 }, { 84227, 10, -4 }, { 68116, 10, -4 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -30127, 10, -4 }, { -10435, 10, -4 }, { 50442, 10, -4 }, { 40442, 10, -4 }, { 10442, 10, -4 }, { -10435, 10, -4 }, { -19946, 10, -4 }, { 20442, 10, -4 }, { 5442, 10, -4 }, { 25442, 10, -4 }, { 5442, 10, -4 }, { -4558, 10, -4 }, { 35442, 10, -4 }, { 20442, 10, -4 }, { 40442, 10, -4 }, { -28036, 10, -4 }, { -19946, 10, -4 }, { 25442, 10, -4 }, { 35442, 10, -4 }, { -37172, 10, -4 }, { -38217, 10, -4 }, { -45262, 10, -4 }, { -47352, 10, -4 }, { -54397, 10, -4 }, { -55442, 10, -4 }, { 55442, 10, -4 }, { 35442, 10, -4 }, { 19366, 10, -4 }, { 26269, 10, -4 }, { 4366, 10, -4 }, { 11269, 10, -4 }, { 10812, 10, -4 }, { 2342, 10, -4 }, { 73, 10, -4 }, { 38542, 10, -4 }, { 14242, 10, -4 }, { -31503, 10, -4 }, { -23576, 10, -4 }, { 22342, 10, -4 }, { -44614, 10, -4 }, { -48, 10, -1 }, { -59413, 10, -4 }, { -61106, 10, -4 }, { 50073, 10, -4 }, { 58543, 10, -4 }, { 60812, 10, -4 }, { 40812, 10, -4 }, { 32342, 10, -4 }, { 30073, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 6, 6, 7, 10, 10, 13, 14, 15, 18, 20, 20, 21, 22, 23, 24 }, aid2 { 7, 12, 12, 17, 17, 13, 14, 15, 18, 19, 19, 21, 22, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 445, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07B30000400000000000000000000000001600000003060 0000000000000001D000001E02040000000C06C19B26331687181400A902237236008288092025 A0298800BE8E888F6E2285BB3B94302A64C5139AA807B0D0920E20000100000140004000020000 028000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl ]-1-(3,4-dimethoxyphenyl)-N-methyl-methanamine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl ]-1-(3,4-dimethoxyphenyl)-N-methylmethanamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl ]methyl]-1-(3,4-dimethoxyphenyl)-N-methylmethanamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl ]-1-(3,4-dimethoxyphenyl)-N-methylmethanamine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl ]-1-(3,4-dimethoxyphenyl)-N-methyl-methanamine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-ver atryl-amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H22ClN3O3/c1-24(12-14-8-9-17(25-2)18(10-14)26- 3)13-20-22-19(23-27-20)11-15-6-4-5-7-16(15)21/h4-10H,11-13H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LHNMOZFDIZCUOY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "387.1349693" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H22ClN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "387.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(CC1=CC(=C(C=C1)OC)OC)CC2=NC(=NO2)CC3=CC=CC=C3Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(CC1=CC(=C(C=C1)OC)OC)CC2=NC(=NO2)CC3=CC=CC=C3Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 606, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "387.1349693" } }, count { heavy-atom 27, 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 } } }