PC-Compounds ::= { { id { id cid 46882970 }, 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 }, element { cl, 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, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 29, 19, 11, 14, 19, 19, 24, 46, 7, 20, 48, 8, 20, 8, 49, 50, 10, 11, 12, 15, 13, 30, 31, 32, 33, 16, 34, 35, 14, 36, 37, 38, 39, 17, 18, 20, 40, 41, 21, 42, 22, 43, 23, 44, 23, 45, 47, 25, 26, 27, 51, 28, 52, 29, 53, 29, 54 }, order { single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 12, below 15, 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 }, conformers { { x { { 10965, 10, -3 }, { 83669, 10, -4 }, { 66349, 10, -4 }, { 75009, 10, -4 }, { 27743, 10, -4 }, { 41756, 10, -4 }, { 25664, 10, -4 }, { 34324, 10, -4 }, { 57688, 10, -4 }, { 49028, 10, -4 }, { 66349, 10, -4 }, { 52688, 10, -4 }, { 49028, 10, -4 }, { 57688, 10, -4 }, { 62688, 10, -4 }, { 42688, 10, -4 }, { 57688, 10, -4 }, { 72688, 10, -4 }, { 75009, 10, -4 }, { 37688, 10, -4 }, { 62688, 10, -4 }, { 77688, 10, -4 }, { 72688, 10, -4 }, { 83669, 10, -4 }, { 92329, 10, -4 }, { 83669, 10, -4 }, { 10099, 10, -3 }, { 92329, 10, -4 }, { 10099, 10, -3 }, { 46908, 10, -4 }, { 42922, 10, -4 }, { 72454, 10, -4 }, { 68469, 10, -4 }, { 58514, 10, -4 }, { 51612, 10, -4 }, { 42922, 10, -4 }, { 46908, 10, -4 }, { 53703, 10, -4 }, { 61674, 10, -4 }, { 36862, 10, -4 }, { 43765, 10, -4 }, { 51488, 10, -4 }, { 75788, 10, -4 }, { 59588, 10, -4 }, { 83888, 10, -4 }, { 6964, 10, -3 }, { 75788, 10, -4 }, { 23594, 10, -4 }, { 2, 10, 0 }, { 34972, 10, -4 }, { 92329, 10, -4 }, { 783, 10, -2 }, { 106359, 10, -4 }, { 92329, 10, -4 } }, y { { -44657, 10, -4 }, { -9657, 10, -4 }, { -9657, 10, -4 }, { -24657, 10, -4 }, { 23709, 10, -4 }, { 31799, 10, -4 }, { 33491, 10, -4 }, { 38491, 10, -4 }, { 5343, 10, -4 }, { 343, 10, -4 }, { 343, 10, -4 }, { 14004, 10, -4 }, { -9657, 10, -4 }, { -14657, 10, -4 }, { 14004, 10, -4 }, { 14004, 10, -4 }, { 22664, 10, -4 }, { 14004, 10, -4 }, { -14657, 10, -4 }, { 22664, 10, -4 }, { 31324, 10, -4 }, { 22664, 10, -4 }, { 31324, 10, -4 }, { -29657, 10, -4 }, { -24657, 10, -4 }, { -39657, 10, -4 }, { -29657, 10, -4 }, { -44657, 10, -4 }, { -39657, 10, -4 }, { 6169, 10, -4 }, { -733, 10, -4 }, { -733, 10, -4 }, { 6169, 10, -4 }, { 16124, 10, -4 }, { 20109, 10, -4 }, { -858, 10, -3 }, { -15483, 10, -4 }, { -19406, 10, -4 }, { -19406, 10, -4 }, { 11883, 10, -4 }, { 7898, 10, -4 }, { 22664, 10, -4 }, { 8634, 10, -4 }, { 36694, 10, -4 }, { 22664, 10, -4 }, { -27757, 10, -4 }, { 36694, 10, -4 }, { 19102, 10, -4 }, { 36012, 10, -4 }, { 44657, 10, -4 }, { -18457, 10, -4 }, { -42757, 10, -4 }, { -26557, 10, -4 }, { -50857, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 15, 15, 17, 18, 21, 22, 24, 24, 25, 26, 27, 28 }, aid2 { 12, 17, 18, 21, 22, 23, 23, 25, 26, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 588, 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 4 }, { 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 4 }, { 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 5 }, { 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 '00000371E07BA0000400000000000000000000000001000000003C60 80000000000000014000001E02180000000E0AC1182431C083E20000A802266270008200002107 0218A800386688882022C19391842008689602C8C8271080C00F80004000000000000000800000 000000000000000000'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-(4-chlorophenyl)-3-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethy l]-3-phenyl-piperidine-1-carboxamide" }, { 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-(4-chlorophenyl)-3-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethy l]-3-phenyl-1-piperidinecarboxamide" }, { 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-(4-chlorophenyl)-3-[2-(2,3-dihydro-1H-tetr azol-5-yl)ethyl]-3-phenylpiperidine-1-carboxamide" }, { 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-(4-chlorophenyl)-3-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethy l]-3-phenylpiperidine-1-carboxamide" }, { 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-(4-chlorophenyl)-3-[2-(2,3-dihydro-1H-1,2,3,4-tetrazol-5 -yl)ethyl]-3-phenyl-piperidine-1-carboxamide" }, { 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 "N-(4-chlorophenyl)-3-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethy l]-3-phenyl-piperidine-1-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H25ClN6O/c22-17-7-9-18(10-8-17)23-20(29)28-14- 4-12-21(15-28,16-5-2-1-3-6-16)13-11-19-24-26-27-25-19/h1-3,5-10,26-27H,4,11-15 H2,(H,23,29)(H,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DAHUROVPPIYTLI-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 { 52, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "412.1778371" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H25ClN6O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "412.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(CN(C1)C(=O)NC2=CC=C(C=C2)Cl)(CCC3=NNNN3)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(CN(C1)C(=O)NC2=CC=C(C=C2)Cl)(CCC3=NNNN3)C4=CC=CC=C4" }, { 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 { 808, 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 "412.1778371" } }, count { heavy-atom 29, 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 } } }