PC-Compounds ::= { { id { id cid 42213477 }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 11, 16, 11, 30, 67, 9, 10, 13, 6, 7, 8, 11, 9, 33, 34, 10, 35, 36, 12, 37, 38, 39, 40, 41, 42, 14, 43, 44, 15, 45, 46, 17, 18, 19, 20, 23, 47, 48, 21, 49, 22, 50, 24, 51, 25, 52, 27, 53, 27, 54, 55, 56, 57, 26, 58, 26, 59, 28, 60, 29, 30, 31, 32, 61, 62, 63, 64, 65, 66 }, order { 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, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, triple, single, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 95622, 10, -4 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 75622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 85622, 10, -4 }, { 65622, 10, -4 }, { 80622, 10, -4 }, { 60622, 10, -4 }, { 71962, 10, -4 }, { 100622, 10, -4 }, { 50622, 10, -4 }, { 65622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45622, 10, -4 }, { 60622, 10, -4 }, { 110622, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 50622, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 95388, 10, -4 }, { 91403, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 81448, 10, -4 }, { 74545, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 59796, 10, -4 }, { 66698, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 101698, 10, -4 }, { 94796, 10, -4 }, { 47522, 10, -4 }, { 71822, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 39422, 10, -4 }, { 63722, 10, -4 }, { 110622, 10, -4 }, { 116822, 10, -4 }, { 110622, 10, -4 }, { 63301, 10, -4 }, { 49272, 10, -4 }, { 47522, 10, -4 }, { 28291, 10, -4 }, { 3676, 10, -3 }, { 3903, 10, -3 }, { 2903, 10, -3 }, { 2056, 10, -3 }, { 18291, 10, -4 }, { 2, 10, 0 } }, y { { 2694, 10, -3 }, { 356, 10, -2 }, { -4672, 10, -3 }, { -1721, 10, -4 }, { 1828, 10, -3 }, { 1328, 10, -3 }, { 1328, 10, -3 }, { 2694, 10, -3 }, { 3279, 10, -4 }, { 3279, 10, -4 }, { 2694, 10, -3 }, { 2694, 10, -3 }, { -1172, 10, -3 }, { 356, 10, -2 }, { -1672, 10, -3 }, { 356, 10, -2 }, { 356, 10, -2 }, { 4426, 10, -3 }, { -2672, 10, -3 }, { -1172, 10, -3 }, { 4426, 10, -3 }, { 5292, 10, -3 }, { 356, 10, -2 }, { -3172, 10, -3 }, { -1672, 10, -3 }, { -2672, 10, -3 }, { 5292, 10, -3 }, { -3172, 10, -3 }, { -3672, 10, -3 }, { -4172, 10, -3 }, { -50381, 10, -4 }, { -3306, 10, -3 }, { 12203, 10, -4 }, { 19106, 10, -4 }, { 19106, 10, -4 }, { 12203, 10, -4 }, { 2906, 10, -3 }, { 33046, 10, -4 }, { -2547, 10, -4 }, { 4356, 10, -4 }, { 4356, 10, -4 }, { -2547, 10, -4 }, { 24819, 10, -4 }, { 20834, 10, -4 }, { -17547, 10, -4 }, { -10644, 10, -4 }, { 41706, 10, -4 }, { 3772, 10, -3 }, { 30231, 10, -4 }, { 4426, 10, -3 }, { -2982, 10, -3 }, { -5521, 10, -4 }, { 4426, 10, -3 }, { 5829, 10, -3 }, { 294, 10, -2 }, { 356, 10, -2 }, { 418, 10, -2 }, { -3792, 10, -3 }, { -1362, 10, -3 }, { 5829, 10, -3 }, { -53481, 10, -4 }, { -5575, 10, -3 }, { -47281, 10, -4 }, { -2996, 10, -3 }, { -27691, 10, -4 }, { -3616, 10, -3 }, { -5292, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 15, 17, 18, 19, 20, 21, 22, 24, 25 }, aid2 { 17, 18, 19, 20, 21, 22, 24, 25, 27, 27, 26, 26 } } } } } }, 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 { 651, 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 10 }, { 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 '00000371F07A30000000000000000000000000000000000000003C60 80000000000000014000001E00000800000E44E19806320883000600C81220D208088200002000 00088801080488082032809111862008648000888807BCC8F08F40000000000000008000000000 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 "ethyl 1-[[4-(3-hydroxy-3-methyl-but-1-ynyl)phenyl]methyl]-4-(2-phenylethyl)piperidi ne-4-carboxylate" }, { 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 "1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-4-(2-ph enylethyl)-4-piperidinecarboxylic acid ethyl 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 "ethyl 1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-4-(2-phenylethyl)piperidin e-4-carboxylate" }, { 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 "ethyl 1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-4-(2-phenylethyl)piperidin e-4-carboxylate" }, { 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 "ethyl 1-[[4-(3-methyl-3-oxidanyl-but-1-ynyl)phenyl]methyl]-4-(2-phenylethyl)piperid ine-4-carboxylate" }, { 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 "1-[4-(3-hydroxy-3-methyl-but-1-ynyl)benzyl]-4-phenethyl-is onipecotic acid ethyl 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/C28H35NO3/c1-4-32-26(30)28(17-15-23-8-6-5-7-9-23) 18-20-29(21-19-28)22-25-12-10-24(11-13-25)14-16-27(2,3)31/h5-13,31H,4,15,17-22 H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZOCVGBOVAZKJLA-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 { 47, 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 "433.26169398" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H35NO3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "433.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1(CCN(CC1)CC2=CC=C(C=C2)C#CC(C)(C)O)CCC3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1(CCN(CC1)CC2=CC=C(C=C2)C#CC(C)(C)O)CCC3=CC=CC=C3" }, { 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 "433.26169398" } }, count { heavy-atom 32, 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 } } }