PC-Compounds ::= { { id { id cid 51865779 }, 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, 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 }, charge { { aid 5, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 23, 24, 17, 28, 31, 30, 32, 8, 9, 10, 33, 11, 17, 47, 22, 24, 11, 12, 34, 13, 35, 36, 14, 37, 38, 39, 40, 15, 16, 41, 42, 43, 44, 45, 46, 18, 48, 19, 49, 21, 20, 50, 20, 51, 52, 22, 53, 54, 23, 55, 25, 26, 27, 28, 56, 29, 57, 30, 30, 58, 59, 60, 61, 62, 63, 64 }, order { single, single, double, 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, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 12, bottom 11, below 34, parity counterclockwise, 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 { { 68357, 10, -4 }, { 63402, 10, -4 }, { 42947, 10, -4 }, { 60267, 10, -4 }, { 35823, 10, -4 }, { 47579, 10, -4 }, { 52177, 10, -4 }, { 45768, 10, -4 }, { 25878, 10, -4 }, { 34778, 10, -4 }, { 51646, 10, -4 }, { 49836, 10, -4 }, { 2, 10, 0 }, { 25642, 10, -4 }, { 59781, 10, -4 }, { 43958, 10, -4 }, { 53457, 10, -4 }, { 63848, 10, -4 }, { 48025, 10, -4 }, { 5797, 10, -3 }, { 49389, 10, -4 }, { 55267, 10, -4 }, { 65267, 10, -4 }, { 60267, 10, -4 }, { 60267, 10, -4 }, { 51607, 10, -4 }, { 68927, 10, -4 }, { 51607, 10, -4 }, { 68927, 10, -4 }, { 60267, 10, -4 }, { 34286, 10, -4 }, { 68927, 10, -4 }, { 36471, 10, -4 }, { 42124, 10, -4 }, { 20305, 10, -4 }, { 27587, 10, -4 }, { 40963, 10, -4 }, { 36278, 10, -4 }, { 56786, 10, -4 }, { 55953, 10, -4 }, { 25016, 10, -4 }, { 16356, 10, -4 }, { 14984, 10, -4 }, { 28164, 10, -4 }, { 19978, 10, -4 }, { 23121, 10, -4 }, { 41413, 10, -4 }, { 63425, 10, -4 }, { 37792, 10, -4 }, { 70014, 10, -4 }, { 44381, 10, -4 }, { 60492, 10, -4 }, { 44249, 10, -4 }, { 45082, 10, -4 }, { 68911, 10, -4 }, { 46238, 10, -4 }, { 74297, 10, -4 }, { 74297, 10, -4 }, { 37386, 10, -4 }, { 28917, 10, -4 }, { 31186, 10, -4 }, { 65827, 10, -4 }, { 74297, 10, -4 }, { 72027, 10, -4 } }, y { { -1429, 10, -3 }, { 13491, 10, -4 }, { -50168, 10, -4 }, { -60168, 10, -4 }, { 36716, 10, -4 }, { 20536, 10, -4 }, { -1429, 10, -3 }, { 37762, 10, -4 }, { 35671, 10, -4 }, { 46662, 10, -4 }, { 29672, 10, -4 }, { 46897, 10, -4 }, { 43761, 10, -4 }, { 50729, 10, -4 }, { 47942, 10, -4 }, { 54987, 10, -4 }, { 12446, 10, -4 }, { 57078, 10, -4 }, { 64123, 10, -4 }, { 65168, 10, -4 }, { 331, 10, -3 }, { -478, 10, -3 }, { -478, 10, -3 }, { -20168, 10, -4 }, { -30168, 10, -4 }, { -35168, 10, -4 }, { -35168, 10, -4 }, { -45168, 10, -4 }, { -45168, 10, -4 }, { -50168, 10, -4 }, { -45168, 10, -4 }, { -65168, 10, -4 }, { 3055, 10, -3 }, { 42778, 10, -4 }, { 32953, 10, -4 }, { 29711, 10, -4 }, { 46229, 10, -4 }, { 52678, 10, -4 }, { 26205, 10, -4 }, { 34132, 10, -4 }, { 47406, 10, -4 }, { 48777, 10, -4 }, { 40117, 10, -4 }, { 56393, 10, -4 }, { 53251, 10, -4 }, { 45065, 10, -4 }, { 19888, 10, -4 }, { 42927, 10, -4 }, { 54339, 10, -4 }, { 57726, 10, -4 }, { 69139, 10, -4 }, { 70832, 10, -4 }, { 6777, 10, -4 }, { -1149, 10, -4 }, { 236, 10, -4 }, { -32068, 10, -4 }, { -32068, 10, -4 }, { -48268, 10, -4 }, { -39799, 10, -4 }, { -42068, 10, -4 }, { -50538, 10, -4 }, { -70538, 10, -4 }, { -68268, 10, -4 }, { -59799, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 8, 12, 12, 15, 16, 18, 19, 22, 25, 25, 26, 27, 28, 29 }, aid2 { 23, 24, 22, 24, 5, 15, 16, 18, 19, 20, 20, 23, 26, 27, 28, 29, 30, 30 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 557, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { 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 11 }, { 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 '00000371F07B30004000000000000000000000000001600000003060 0000000000000001D000001E04100000000C2CC5DE06B28793C81408AC032572540082F8A0612A 380888B53EAC980D66BAA4F51B94302A64D611AAA807B0D0920E20000100000040004000020000 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 "[(1S)-2-[[2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetyl]am ino]-1-phenyl-ethyl]-diethyl-ammonium" }, { 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 "[(1S)-2-[[2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-1-oxoeth yl]amino]-1-phenylethyl]-diethylammonium" }, { 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 "[(1S)-2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4- yl]acetyl]amino]-1-phenylethyl]-diethylazanium" }, { 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 "[(1S)-2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acet yl]amino]-1-phenylethyl]-diethylazanium" }, { 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 "[(1S)-2-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethan oylamino]-1-phenyl-ethyl]-diethyl-azanium" }, { 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 "[(1S)-2-[[2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetyl]am ino]-1-phenyl-ethyl]-diethyl-ammonium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H31N3O3S/c1-5-28(6-2)21(18-10-8-7-9-11-18)16-2 6-24(29)15-20-17-32-25(27-20)19-12-13-22(30-3)23(14-19)31-4/h7-14,17,21H,5-6,1 5-16H2,1-4H3,(H,26,29)/p+1/t21-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WPXWJHTYQBAARB-OAQYLSRUSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 41, 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 "454.21643806" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H32N3O3S+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "454.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC[NH+](CC)C(CNC(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC)C3=CC= CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC[NH+](CC)[C@H](CNC(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC)C3 =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 "2021.05.07" }, value fval { 931, 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 "454.21643806" } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }