PC-Compounds ::= { { id { id cid 60476744 }, 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 }, 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, 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, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 22, 22, 22, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 24, 26, 21, 29, 32, 30, 33, 10, 12, 13, 20, 21, 52, 23, 24, 9, 10, 14, 34, 11, 35, 36, 37, 38, 12, 39, 40, 41, 42, 15, 43, 44, 45, 46, 47, 16, 17, 18, 48, 19, 49, 20, 50, 20, 51, 22, 23, 53, 54, 26, 25, 27, 28, 55, 29, 56, 31, 57, 30, 31, 58, 59, 60, 61, 62, 63, 64 }, order { single, single, double, single, single, single, single, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 14, below 34, 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, 61, 62, 63, 64 }, conformers { { x { { 54071, 10, -4 }, { 49116, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 43684, 10, -4 }, { 33292, 10, -4 }, { 37891, 10, -4 }, { 41874, 10, -4 }, { 31928, 10, -4 }, { 47751, 10, -4 }, { 27861, 10, -4 }, { 33739, 10, -4 }, { 49562, 10, -4 }, { 45941, 10, -4 }, { 45494, 10, -4 }, { 51372, 10, -4 }, { 35549, 10, -4 }, { 47305, 10, -4 }, { 31482, 10, -4 }, { 3736, 10, -3 }, { 3917, 10, -3 }, { 35103, 10, -4 }, { 40981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 50981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 38229, 10, -4 }, { 32361, 10, -4 }, { 25912, 10, -4 }, { 52891, 10, -4 }, { 52058, 10, -4 }, { 22721, 10, -4 }, { 23554, 10, -4 }, { 28166, 10, -4 }, { 35448, 10, -4 }, { 54702, 10, -4 }, { 53869, 10, -4 }, { 51605, 10, -4 }, { 48463, 10, -4 }, { 40277, 10, -4 }, { 57538, 10, -4 }, { 31905, 10, -4 }, { 50949, 10, -4 }, { 25316, 10, -4 }, { 27126, 10, -4 }, { 29963, 10, -4 }, { 30796, 10, -4 }, { 54625, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 } }, y { { -27471, 10, -4 }, { 311, 10, -4 }, { -63349, 10, -4 }, { -73349, 10, -4 }, { 51988, 10, -4 }, { 7356, 10, -4 }, { -27471, 10, -4 }, { 69213, 10, -4 }, { 68168, 10, -4 }, { 61123, 10, -4 }, { 59032, 10, -4 }, { 50942, 10, -4 }, { 43897, 10, -4 }, { 78349, 10, -4 }, { 34762, 10, -4 }, { 26672, 10, -4 }, { 33717, 10, -4 }, { 17536, 10, -4 }, { 24581, 10, -4 }, { 16491, 10, -4 }, { -735, 10, -4 }, { -987, 10, -3 }, { -1796, 10, -3 }, { -33349, 10, -4 }, { -43349, 10, -4 }, { -1796, 10, -3 }, { -48349, 10, -4 }, { -48349, 10, -4 }, { -58349, 10, -4 }, { -63349, 10, -4 }, { -58349, 10, -4 }, { -58349, 10, -4 }, { -78349, 10, -4 }, { 74229, 10, -4 }, { 74353, 10, -4 }, { 69668, 10, -4 }, { 57656, 10, -4 }, { 65583, 10, -4 }, { 62499, 10, -4 }, { 54572, 10, -4 }, { 48224, 10, -4 }, { 44982, 10, -4 }, { 4043, 10, -3 }, { 48357, 10, -4 }, { 75827, 10, -4 }, { 84013, 10, -4 }, { 8087, 10, -3 }, { 2732, 10, -3 }, { 38733, 10, -4 }, { 1252, 10, -3 }, { 23933, 10, -4 }, { 6708, 10, -4 }, { -6403, 10, -4 }, { -1433, 10, -3 }, { -12944, 10, -4 }, { -45249, 10, -4 }, { -45249, 10, -4 }, { -61449, 10, -4 }, { -52979, 10, -4 }, { -55249, 10, -4 }, { -63718, 10, -4 }, { -83718, 10, -4 }, { -81449, 10, -4 }, { -72979, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 8, 15, 15, 16, 17, 18, 19, 23, 25, 25, 27, 28, 29, 30 }, aid2 { 24, 26, 23, 24, 14, 16, 17, 18, 19, 20, 20, 26, 27, 28, 29, 31, 30, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 616, 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 '00000371E07B30004000000000000000000000000001600000003C60 8000000000000001D000001E04100000000D0CC5DE06B2C793C81408AC032572540082F8A0612A 380888353EEC980D26BAE4F59B84302A64D411EAE807B0D0120E28000100000040005000020000 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 "2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-[4-[(3-methyl-1- piperidyl)methyl]phenyl]acetamide" }, { 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 "2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-N-[4-[(3-methyl-1- piperidinyl)methyl]phenyl]acetamide" }, { 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 "2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-[ (3-methylpiperidin-1-yl)methyl]phenyl]acetamide" }, { 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 "2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-[(3-meth ylpiperidin-1-yl)methyl]phenyl]acetamide" }, { 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 "2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-[(3-meth ylpiperidin-1-yl)methyl]phenyl]ethanamide" }, { 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 "2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-[4-[(3-methylpip eridino)methyl]phenyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H31N3O3S/c1-18-5-4-12-29(15-18)16-19-6-9-21(10 -7-19)27-25(30)14-22-17-33-26(28-22)20-8-11-23(31-2)24(13-20)32-3/h6-11,13,17- 18H,4-5,12,14-16H2,1-3H3,(H,27,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ARJGXAWAPABBLN-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 { 45, 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 "465.20861303" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H31N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "465.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CCCN(C1)CC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)C4=CC(=C(C=C4)O C)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CCCN(C1)CC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)C4=CC(=C(C=C4)O C)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 "465.20861303" } }, count { heavy-atom 33, 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 } } }