PC-Compounds ::= { { id { id cid 16190507 }, 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 }, element { s, 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, 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, 2, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 28, 28, 28 }, aid2 { 21, 22, 12, 17, 12, 27, 10, 11, 14, 7, 8, 9, 12, 10, 29, 30, 11, 31, 32, 13, 33, 34, 35, 36, 37, 38, 15, 39, 40, 16, 41, 42, 19, 20, 18, 21, 25, 43, 44, 22, 45, 23, 46, 24, 47, 48, 27, 26, 49, 26, 50, 51, 52, 53, 54, 28, 55, 56, 57 }, order { 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, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, 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 }, conformers { { x { { 30513, 10, -4 }, { 7, 10, 0 }, { 55, 10, -1 }, { 37324, 10, -4 }, { 55, 10, -1 }, { 55, 10, -1 }, { 6366, 10, -3 }, { 4634, 10, -3 }, { 5, 10, 0 }, { 6366, 10, -3 }, { 4634, 10, -3 }, { 6, 10, 0 }, { 4, 10, 0 }, { 55, 10, -1 }, { 35, 10, -1 }, { 4634, 10, -3 }, { 75, 10, -1 }, { 45294, 10, -4 }, { 25, 10, -1 }, { 4, 10, 0 }, { 37204, 10, -4 }, { 35513, 10, -4 }, { 2, 10, 0 }, { 35, 10, -1 }, { 85, 10, -1 }, { 25, 10, -1 }, { 31446, 10, -4 }, { 215, 10, -2 }, { 69766, 10, -4 }, { 65781, 10, -4 }, { 44219, 10, -4 }, { 40234, 10, -4 }, { 55826, 10, -4 }, { 48923, 10, -4 }, { 65781, 10, -4 }, { 69766, 10, -4 }, { 40234, 10, -4 }, { 44219, 10, -4 }, { 34174, 10, -4 }, { 41077, 10, -4 }, { 5712, 10, -3 }, { 61106, 10, -4 }, { 76077, 10, -4 }, { 69174, 10, -4 }, { 49902, 10, -4 }, { 219, 10, -2 }, { 462, 10, -2 }, { 35915, 10, -4 }, { 138, 10, -2 }, { 381, 10, -2 }, { 85, 10, -1 }, { 912, 10, -2 }, { 85, 10, -1 }, { 219, 10, -2 }, { 20852, 10, -4 }, { 15334, 10, -4 }, { 22149, 10, -4 } }, y { { -2356, 10, -3 }, { 23465, 10, -4 }, { 32125, 10, -4 }, { -49445, 10, -4 }, { -5196, 10, -4 }, { 14804, 10, -4 }, { 9804, 10, -4 }, { 9804, 10, -4 }, { 23465, 10, -4 }, { -196, 10, -4 }, { -196, 10, -4 }, { 23465, 10, -4 }, { 23465, 10, -4 }, { -15196, 10, -4 }, { 32125, 10, -4 }, { -20196, 10, -4 }, { 32125, 10, -4 }, { -30141, 10, -4 }, { 32125, 10, -4 }, { 40785, 10, -4 }, { -16128, 10, -4 }, { -3222, 10, -3 }, { 40785, 10, -4 }, { 49445, 10, -4 }, { 32125, 10, -4 }, { 49445, 10, -4 }, { -41355, 10, -4 }, { -42401, 10, -4 }, { 8728, 10, -4 }, { 15631, 10, -4 }, { 15631, 10, -4 }, { 8728, 10, -4 }, { 25585, 10, -4 }, { 2957, 10, -3 }, { -6022, 10, -4 }, { 881, 10, -4 }, { 881, 10, -4 }, { -6022, 10, -4 }, { 21344, 10, -4 }, { 17359, 10, -4 }, { -21022, 10, -4 }, { -14119, 10, -4 }, { 38231, 10, -4 }, { 34246, 10, -4 }, { -34289, 10, -4 }, { 26756, 10, -4 }, { 40785, 10, -4 }, { -10064, 10, -4 }, { 40785, 10, -4 }, { 54815, 10, -4 }, { 25925, 10, -4 }, { 32125, 10, -4 }, { 38325, 10, -4 }, { 54815, 10, -4 }, { -36235, 10, -4 }, { -43049, 10, -4 }, { -48567, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 15, 15, 16, 16, 18, 19, 20, 23, 24 }, aid2 { 21, 22, 19, 20, 18, 21, 22, 23, 24, 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 { 524, 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 5 }, { 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 0 }, { 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 9 }, { 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 '00000371E07A30004000000000000000000000000001200000003C40 0000000000000001C000001E04000000000E04E5D806B209830004088C02A0D208008300802408 104888190804C8082032A09511862108648000A88987BCC9F08F00000000000000000000000000 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-[(5-acetyl-3-thienyl)methyl]-4-(2-phenylethyl)piperidine-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-[(5-acetyl-3-thiophenyl)methyl]-4-(2-phenylethyl)-4-pipe ridinecarboxylic 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-[(5-acetylthiophen-3-yl)methyl]-4-(2-phenylethyl)piperidine-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-[(5-acetylthiophen-3-yl)methyl]-4-(2-phenylethyl)piperidine-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-[(5-ethanoylthiophen-3-yl)methyl]-4-(2-phenylethyl)piperidine-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-[(5-acetyl-3-thienyl)methyl]-4-phenethyl-isonipecotic 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/C23H29NO3S/c1-3-27-22(26)23(10-9-19-7-5-4-6-8-19) 11-13-24(14-12-23)16-20-15-21(18(2)25)28-17-20/h4-8,15,17H,3,9-14,16H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ATKOVCAQZDGBOF-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 { 43, 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 "399.18681496" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H29NO3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "399.5" }, { 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=CSC(=C2)C(=O)C)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=CSC(=C2)C(=O)C)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 { 748, 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 "399.18681496" } }, count { heavy-atom 28, 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 } } }