PC-Compounds ::= { { id { id cid 55658615 }, 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, o, n, 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, 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, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 22, 23, 16, 17, 28, 31, 30, 32, 13, 14, 15, 10, 16, 44, 17, 19, 47, 20, 23, 11, 12, 33, 13, 34, 35, 14, 36, 37, 38, 39, 40, 41, 17, 42, 43, 18, 20, 45, 46, 21, 48, 49, 22, 24, 50, 51, 52, 25, 53, 54, 55, 26, 27, 28, 56, 29, 57, 30, 30, 58, 59, 60, 61, 62, 63, 64 }, order { single, single, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 54071, 10, -4 }, { 49116, 10, -4 }, { 33739, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45494, 10, -4 }, { 33292, 10, -4 }, { 47751, 10, -4 }, { 37891, 10, -4 }, { 3736, 10, -3 }, { 47305, 10, -4 }, { 31482, 10, -4 }, { 51372, 10, -4 }, { 35549, 10, -4 }, { 49562, 10, -4 }, { 3917, 10, -3 }, { 43684, 10, -4 }, { 35103, 10, -4 }, { 41874, 10, -4 }, { 40981, 10, -4 }, { 45941, 10, -4 }, { 50981, 10, -4 }, { 45981, 10, -4 }, { 40063, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 31194, 10, -4 }, { 46872, 10, -4 }, { 53321, 10, -4 }, { 26342, 10, -4 }, { 27175, 10, -4 }, { 56512, 10, -4 }, { 55679, 10, -4 }, { 35982, 10, -4 }, { 29534, 10, -4 }, { 54702, 10, -4 }, { 53869, 10, -4 }, { 27126, 10, -4 }, { 29963, 10, -4 }, { 30796, 10, -4 }, { 53917, 10, -4 }, { 36734, 10, -4 }, { 37567, 10, -4 }, { 51081, 10, -4 }, { 50248, 10, -4 }, { 54625, 10, -4 }, { 45079, 10, -4 }, { 36419, 10, -4 }, { 35047, 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 { { -31516, 10, -4 }, { -3734, 10, -4 }, { 46897, 10, -4 }, { -67394, 10, -4 }, { -77394, 10, -4 }, { 30717, 10, -4 }, { 331, 10, -3 }, { 57078, 10, -4 }, { -31516, 10, -4 }, { 12446, 10, -4 }, { 13491, 10, -4 }, { 20536, 10, -4 }, { 22627, 10, -4 }, { 29672, 10, -4 }, { 39852, 10, -4 }, { -478, 10, -3 }, { 47942, 10, -4 }, { -13915, 10, -4 }, { 65168, 10, -4 }, { -22005, 10, -4 }, { 74304, 10, -4 }, { -22005, 10, -4 }, { -37394, 10, -4 }, { 82394, 10, -4 }, { -47394, 10, -4 }, { -52394, 10, -4 }, { -52394, 10, -4 }, { -62394, 10, -4 }, { -62394, 10, -4 }, { -67394, 10, -4 }, { -62394, 10, -4 }, { -82394, 10, -4 }, { 11798, 10, -4 }, { 7306, 10, -4 }, { 11991, 10, -4 }, { 24003, 10, -4 }, { 16076, 10, -4 }, { 1916, 10, -3 }, { 27087, 10, -4 }, { 35856, 10, -4 }, { 31172, 10, -4 }, { 36385, 10, -4 }, { 44312, 10, -4 }, { 2662, 10, -4 }, { -10448, 10, -4 }, { -18375, 10, -4 }, { 57726, 10, -4 }, { 68635, 10, -4 }, { 60708, 10, -4 }, { 70837, 10, -4 }, { 78764, 10, -4 }, { -16989, 10, -4 }, { 86038, 10, -4 }, { 8741, 10, -3 }, { 7875, 10, -3 }, { -49294, 10, -4 }, { -49294, 10, -4 }, { -65494, 10, -4 }, { -57024, 10, -4 }, { -59294, 10, -4 }, { -67763, 10, -4 }, { -87763, 10, -4 }, { -85494, 10, -4 }, { -77024, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 9, 9, 20, 25, 25, 26, 27, 28, 29 }, aid2 { 22, 23, 20, 23, 22, 26, 27, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 603, 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 7 }, { 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 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 "2021.05.07" }, value binary '00000371F07BB8004000000000000000000000000001600000003C40 0000000000000001C000001E04100000000C2CC5DE06B28793C81408AC032572540082F8A0612A 380888B5BEAC980D66BAA4F53B94302A64D611AAA807B0D0120E20000100000040004000020000 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-[1-[2-oxo-2-(pro pylamino)ethyl]-4-piperidyl]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-[1-[2-oxo-2-(pro pylamino)ethyl]-4-piperidinyl]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-[1-[ 2-oxo-2-(propylamino)ethyl]piperidin-4-yl]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-[1-[2-oxo-2 -(propylamino)ethyl]piperidin-4-yl]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-[1-[2-oxida nylidene-2-(propylamino)ethyl]piperidin-4-yl]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-[1-[2-keto-2-(pr opylamino)ethyl]-4-piperidyl]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/C23H32N4O4S/c1-4-9-24-22(29)14-27-10-7-17(8-11-27 )25-21(28)13-18-15-32-23(26-18)16-5-6-19(30-2)20(12-16)31-3/h5-6,12,15,17H,4,7 -11,13-14H2,1-3H3,(H,24,29)(H,25,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YSKBXWBXZYAION-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 { 26, 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 "460.21442669" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H32N4O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "460.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCNC(=O)CN1CCC(CC1)NC(=O)CC2=CSC(=N2)C3=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 "CCCNC(=O)CN1CCC(CC1)NC(=O)CC2=CSC(=N2)C3=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 { 121, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "460.21442669" } }, 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 } } }