PC-Compounds ::= { { id { id cid 62504 }, 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, 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, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25 }, aid2 { 5, 12, 11, 40, 12, 7, 9, 10, 6, 7, 26, 8, 27, 28, 29, 30, 9, 31, 32, 33, 34, 13, 35, 36, 12, 14, 15, 37, 38, 39, 16, 18, 17, 19, 20, 41, 21, 42, 22, 43, 23, 44, 24, 45, 25, 46, 24, 47, 25, 48, 49, 50 }, order { 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, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 26, 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 }, conformers { { x { { 481, 10, -2 }, { 231, 10, -2 }, { 481, 10, -2 }, { 731, 10, -2 }, { 581, 10, -2 }, { 631, 10, -2 }, { 631, 10, -2 }, { 731, 10, -2 }, { 781, 10, -2 }, { 781, 10, -2 }, { 331, 10, -2 }, { 431, 10, -2 }, { 881, 10, -2 }, { 331, 10, -2 }, { 331, 10, -2 }, { 4176, 10, -3 }, { 2444, 10, -3 }, { 2444, 10, -3 }, { 4176, 10, -3 }, { 4176, 10, -3 }, { 2444, 10, -3 }, { 2444, 10, -3 }, { 4176, 10, -3 }, { 331, 10, -2 }, { 331, 10, -2 }, { 55, 10, -1 }, { 57274, 10, -4 }, { 64177, 10, -4 }, { 64177, 10, -4 }, { 57274, 10, -4 }, { 72023, 10, -4 }, { 78926, 10, -4 }, { 8285, 10, -3 }, { 8285, 10, -3 }, { 79177, 10, -4 }, { 72274, 10, -4 }, { 881, 10, -2 }, { 943, 10, -2 }, { 881, 10, -2 }, { 2, 10, 0 }, { 4713, 10, -3 }, { 1907, 10, -3 }, { 1907, 10, -3 }, { 4713, 10, -3 }, { 4713, 10, -3 }, { 1907, 10, -3 }, { 1907, 10, -3 }, { 4713, 10, -3 }, { 331, 10, -2 }, { 331, 10, -2 } }, y { { -866, 10, -3 }, { 0, 10, 0 }, { 866, 10, -3 }, { 0, 10, 0 }, { -866, 10, -3 }, { -1732, 10, -3 }, { 0, 10, 0 }, { -1732, 10, -3 }, { -866, 10, -3 }, { 866, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { 866, 10, -3 }, { -1, 10, 0 }, { 1, 10, 0 }, { -15, 10, -1 }, { 15, 10, -1 }, { -15, 10, -1 }, { 15, 10, -1 }, { -25, 10, -1 }, { 25, 10, -1 }, { -25, 10, -1 }, { 25, 10, -1 }, { -3, 10, 0 }, { 3, 10, 0 }, { -1403, 10, -3 }, { -19441, 10, -4 }, { -23426, 10, -4 }, { 6106, 10, -4 }, { 2121, 10, -4 }, { -23426, 10, -4 }, { -19441, 10, -4 }, { -12646, 10, -4 }, { -4675, 10, -4 }, { 14766, 10, -4 }, { 10781, 10, -4 }, { 246, 10, -3 }, { 866, 10, -3 }, { 1486, 10, -3 }, { 5369, 10, -4 }, { -119, 10, -2 }, { 119, 10, -2 }, { -119, 10, -2 }, { 119, 10, -2 }, { -281, 10, -2 }, { 281, 10, -2 }, { -281, 10, -2 }, { 281, 10, -2 }, { -362, 10, -2 }, { 362, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 14, 14, 15, 15, 16, 17, 18, 19, 20, 21, 22, 23 }, aid2 { 1, 16, 18, 17, 19, 20, 21, 22, 23, 24, 25, 24, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 409, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 6 }, { 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 "2021.10.14" }, value binary '00000371E07A30000000000000000000000000000000000000003C60 80000000000000014000001E00000800000C54E19806320883000600880220D208020200002000 000888014808880B263280951087700024C0019B9807B8C8E08E80000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(1-ethyl-3-piperidyl) 2-hydroxy-2,2-diphenyl-acetate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-hydroxy-2,2-diphenylacetic acid (1-ethyl-3-piperidinyl) ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(1-ethylpiperidin-3-yl) 2-hydroxy-2,2-diphenylacetate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(1-ethylpiperidin-3-yl) 2-hydroxy-2,2-diphenylacetate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(1-ethylpiperidin-3-yl) 2-oxidanyl-2,2-diphenyl-ethanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-hydroxy-2,2-diphenyl-acetic acid (1-ethyl-3-piperidyl) ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H25NO3/c1-2-22-15-9-14-19(16-22)25-20(23)21(24 ,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,2,9,14-16H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OJYOTLHNSMYONM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 36, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "339.18344366" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H25NO3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "339.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 498, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "339.18344366" } }, count { heavy-atom 25, 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 } } }