PC-Compounds ::= { { id { id cid 52062154 }, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 26, 14, 15, 16, 20, 14, 9, 10, 13, 11, 12, 14, 8, 16, 20, 11, 27, 28, 12, 29, 30, 31, 32, 33, 34, 16, 35, 36, 17, 18, 19, 37, 38, 39, 40, 41, 42, 43, 44, 45, 21, 22, 23, 24, 46, 25, 47, 26, 48, 26, 49 }, order { single, single, single, single, single, double, 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, double, single, single, single, double, single, double, 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 { { 74417, 10, -4 }, { 3, 10, 0 }, { 48366, 10, -4 }, { 4732, 10, -3 }, { 3866, 10, -3 }, { 3866, 10, -3 }, { 56456, 10, -4 }, { 63147, 10, -4 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { 58147, 10, -4 }, { 62215, 10, -4 }, { 7216, 10, -3 }, { 56337, 10, -4 }, { 76227, 10, -4 }, { 60404, 10, -4 }, { 70349, 10, -4 }, { 53426, 10, -4 }, { 49441, 10, -4 }, { 2788, 10, -3 }, { 23894, 10, -4 }, { 49441, 10, -4 }, { 53426, 10, -4 }, { 23894, 10, -4 }, { 2788, 10, -3 }, { 3654, 10, -3 }, { 32554, 10, -4 }, { 238, 10, -2 }, { 3, 10, 0 }, { 362, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 4, 10, 0 }, { 462, 10, -2 }, { 4, 10, 0 }, { 75804, 10, -4 }, { 50171, 10, -4 }, { 82393, 10, -4 }, { 5676, 10, -3 } }, y { { 59283, 10, -4 }, { -39283, 10, -4 }, { 20662, 10, -4 }, { -39283, 10, -4 }, { -4283, 10, -4 }, { -24283, 10, -4 }, { 665, 10, -3 }, { 14081, 10, -4 }, { -9283, 10, -4 }, { -9283, 10, -4 }, { -19283, 10, -4 }, { -19283, 10, -4 }, { 5717, 10, -4 }, { -34283, 10, -4 }, { -49283, 10, -4 }, { 10717, 10, -4 }, { -59283, 10, -4 }, { -49283, 10, -4 }, { -49283, 10, -4 }, { 22741, 10, -4 }, { 31877, 10, -4 }, { 32922, 10, -4 }, { 39967, 10, -4 }, { 42058, 10, -4 }, { 49102, 10, -4 }, { 50148, 10, -4 }, { -1036, 10, -3 }, { -3457, 10, -4 }, { -3457, 10, -4 }, { -1036, 10, -3 }, { -25109, 10, -4 }, { -18206, 10, -4 }, { -18206, 10, -4 }, { -25109, 10, -4 }, { 11543, 10, -4 }, { 464, 10, -3 }, { -59283, 10, -4 }, { -65483, 10, -4 }, { -59283, 10, -4 }, { -43083, 10, -4 }, { -49283, 10, -4 }, { -55483, 10, -4 }, { -55483, 10, -4 }, { -49283, 10, -4 }, { -43083, 10, -4 }, { 27906, 10, -4 }, { 39319, 10, -4 }, { 42706, 10, -4 }, { 54118, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 7, 7, 8, 21, 21, 22, 23, 24, 25 }, aid2 { 16, 20, 8, 16, 20, 22, 23, 24, 25, 26, 26 } } } } } }, 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 { 472, 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 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 '00000371E07BB0000400000000000000000000000001600000003C40 0000000000000001C000001E02080000000C46C19A24320883000440AA02217218009200002C05 001A8821B80ED80A66B281B7399B310064CE0198A98798C8208E04000000000000000800000000 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 "tert-butyl 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate" }, { 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 "4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-pipe razinecarboxylic acid tert-butyl ester" }, { 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 "tert-butyl 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate" }, { 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 "tert-butyl 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate" }, { 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 "tert-butyl 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate" }, { 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 "4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperaz ine-1-carboxylic acid tert-butyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H23ClN4O3/c1-18(2,3)26-17(24)23-10-8-22(9-11-2 3)12-15-20-21-16(25-15)13-4-6-14(19)7-5-13/h4-7H,8-12H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XBUMNKMPPXWICG-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 { 26, 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 "378.1458683" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H23ClN4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "378.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C)OC(=O)N1CCN(CC1)CC2=NN=C(O2)C3=CC=C(C=C3)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C)OC(=O)N1CCN(CC1)CC2=NN=C(O2)C3=CC=C(C=C3)Cl" }, { 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 { 717, 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 "378.1458683" } }, count { heavy-atom 26, 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 } } }