PC-Compounds ::= { { id { id cid 60614039 }, 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 }, element { s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 15, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 28, 28, 28, 29, 29, 29 }, aid2 { 14, 18, 16, 25, 28, 27, 29, 11, 12, 13, 14, 17, 16, 19, 43, 9, 10, 14, 30, 11, 31, 32, 12, 33, 34, 35, 36, 37, 38, 15, 16, 39, 40, 41, 42, 18, 21, 44, 20, 45, 46, 22, 47, 48, 49, 50, 51, 23, 24, 25, 52, 26, 53, 27, 27, 54, 55, 56, 57, 58, 59, 60 }, order { single, single, double, 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, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 15, bottom 16, below 39, 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, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 88712, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 72532, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 75622, 10, -4 }, { 85622, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 69744, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 75252, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 95388, 10, -4 }, { 91403, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 85991, 10, -4 }, { 86182, 10, -4 }, { 94651, 10, -4 }, { 92382, 10, -4 }, { 77331, 10, -4 }, { 89266, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 7476, 10, -3 }, { 661, 10, -2 }, { 64728, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 } }, y { { 44139, 10, -4 }, { -1739, 10, -4 }, { -31739, 10, -4 }, { -51739, 10, -4 }, { 8261, 10, -4 }, { 44139, 10, -4 }, { -16739, 10, -4 }, { 28261, 10, -4 }, { 23261, 10, -4 }, { 23261, 10, -4 }, { 13261, 10, -4 }, { 13261, 10, -4 }, { -1739, 10, -4 }, { 38261, 10, -4 }, { -6739, 10, -4 }, { -6739, 10, -4 }, { 53649, 10, -4 }, { 53649, 10, -4 }, { -21739, 10, -4 }, { -31739, 10, -4 }, { 61739, 10, -4 }, { -36739, 10, -4 }, { -31739, 10, -4 }, { -46739, 10, -4 }, { -36739, 10, -4 }, { -51739, 10, -4 }, { -46739, 10, -4 }, { -36739, 10, -4 }, { -61739, 10, -4 }, { 31361, 10, -4 }, { 29087, 10, -4 }, { 22184, 10, -4 }, { 22184, 10, -4 }, { 29087, 10, -4 }, { 14337, 10, -4 }, { 7435, 10, -4 }, { 7435, 10, -4 }, { 14337, 10, -4 }, { 1361, 10, -4 }, { -12109, 10, -4 }, { -9839, 10, -4 }, { -137, 10, -3 }, { -19839, 10, -4 }, { 58665, 10, -4 }, { -15913, 10, -4 }, { -22816, 10, -4 }, { -37565, 10, -4 }, { -30663, 10, -4 }, { 65384, 10, -4 }, { 66755, 10, -4 }, { 58095, 10, -4 }, { -25539, 10, -4 }, { -49839, 10, -4 }, { -57939, 10, -4 }, { -3137, 10, -3 }, { -39839, 10, -4 }, { -42109, 10, -4 }, { -61739, 10, -4 }, { -67939, 10, -4 }, { -61739, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 13, 17, 22, 22, 23, 24, 25, 26 }, aid2 { 14, 18, 14, 17, 15, 18, 23, 24, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 516, 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 1 }, { 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 8 }, { 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 '00000371E07B30004000000000000000000000000001600000003C40 0000000000000001C000001E04100000000D2CC5DE06B28793C81408AC032572540002F8A0612A 38088895BEA8880D6622A4B13B94302224D611AAA80790D0B20E20000100000040004000020000 008000000000000000'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-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methylthiazol-2-y l)-1-piperidyl]propanamide" }, { 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-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methyl-2-thiazoly l)-1-piperidinyl]propanamide" }, { 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-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methyl-1,3 -thiazol-2-yl)piperidin-1-yl]propanamide" }, { 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-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methyl-1,3-thiazo l-2-yl)piperidin-1-yl]propanamide" }, { 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-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methyl-1,3-thiazo l-2-yl)piperidin-1-yl]propanamide" }, { 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-homoveratryl-2-[4-(4-methylthiazol-2-yl)piperidino]propi onamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H31N3O3S/c1-15-14-29-22(24-15)18-8-11-25(12-9- 18)16(2)21(26)23-10-7-17-5-6-19(27-3)20(13-17)28-4/h5-6,13-14,16,18H,7-12H2,1- 4H3,(H,23,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SROLLRYLDFPXQZ-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 { 36, 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 "417.20861303" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H31N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "417.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CSC(=N1)C2CCN(CC2)C(C)C(=O)NCCC3=CC(=C(C=C3)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CSC(=N1)C2CCN(CC2)C(C)C(=O)NCCC3=CC(=C(C=C3)OC)OC" }, { 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 { 919, 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 "417.20861303" } }, 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 } } }