PC-Compounds ::= { { id { id cid 60622730 }, 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 }, 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, 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, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 27, 27 }, aid2 { 19, 20, 14, 23, 27, 24, 27, 8, 14, 34, 11, 15, 16, 18, 19, 9, 11, 28, 10, 29, 30, 12, 13, 31, 32, 33, 35, 36, 37, 38, 39, 40, 17, 41, 42, 43, 44, 45, 46, 18, 47, 48, 20, 21, 49, 22, 25, 23, 50, 24, 26, 26, 51, 52, 53, 54 }, 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, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 11, below 28, 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 }, conformers { { x { { 71417, 10, -4 }, { 49836, 10, -4 }, { 115996, 10, -4 }, { 115996, 10, -4 }, { 51646, 10, -4 }, { 43511, 10, -4 }, { 79508, 10, -4 }, { 41701, 10, -4 }, { 35823, 10, -4 }, { 25878, 10, -4 }, { 37634, 10, -4 }, { 2, 10, 0 }, { 2181, 10, -3 }, { 55714, 10, -4 }, { 39444, 10, -4 }, { 53457, 10, -4 }, { 65659, 10, -4 }, { 69726, 10, -4 }, { 80553, 10, -4 }, { 64726, 10, -4 }, { 89213, 10, -4 }, { 97873, 10, -4 }, { 106534, 10, -4 }, { 106534, 10, -4 }, { 89213, 10, -4 }, { 97873, 10, -4 }, { 121832, 10, -4 }, { 44223, 10, -4 }, { 34114, 10, -4 }, { 41396, 10, -4 }, { 19712, 10, -4 }, { 33327, 10, -4 }, { 32494, 10, -4 }, { 5529, 10, -3 }, { 14984, 10, -4 }, { 16356, 10, -4 }, { 25016, 10, -4 }, { 27474, 10, -4 }, { 19289, 10, -4 }, { 16146, 10, -4 }, { 45108, 10, -4 }, { 36922, 10, -4 }, { 3378, 10, -3 }, { 52809, 10, -4 }, { 59623, 10, -4 }, { 54105, 10, -4 }, { 71675, 10, -4 }, { 65226, 10, -4 }, { 5856, 10, -3 }, { 97873, 10, -4 }, { 83844, 10, -4 }, { 97873, 10, -4 }, { 126441, 10, -4 }, { 126441, 10, -4 } }, y { { -23441, 10, -4 }, { -5259, 10, -4 }, { -21326, 10, -4 }, { -37421, 10, -4 }, { 11967, 10, -4 }, { 30238, 10, -4 }, { -9428, 10, -4 }, { 13012, 10, -4 }, { 4922, 10, -4 }, { 5967, 10, -4 }, { 22148, 10, -4 }, { -2123, 10, -4 }, { 15103, 10, -4 }, { 2832, 10, -4 }, { 39373, 10, -4 }, { 29193, 10, -4 }, { 1786, 10, -4 }, { -7349, 10, -4 }, { -19373, 10, -4 }, { -16009, 10, -4 }, { -24373, 10, -4 }, { -19373, 10, -4 }, { -24373, 10, -4 }, { -34373, 10, -4 }, { -34373, 10, -4 }, { -39373, 10, -4 }, { -29373, 10, -4 }, { 7348, 10, -4 }, { -1038, 10, -4 }, { 2204, 10, -4 }, { 6616, 10, -4 }, { 26608, 10, -4 }, { 18681, 10, -4 }, { 16983, 10, -4 }, { 1522, 10, -4 }, { -7139, 10, -4 }, { -5767, 10, -4 }, { 17625, 10, -4 }, { 20767, 10, -4 }, { 12581, 10, -4 }, { 41895, 10, -4 }, { 45037, 10, -4 }, { 36852, 10, -4 }, { 23027, 10, -4 }, { 28545, 10, -4 }, { 35359, 10, -4 }, { 3286, 10, -4 }, { 7971, 10, -4 }, { -16657, 10, -4 }, { -13173, 10, -4 }, { -37473, 10, -4 }, { -45573, 10, -4 }, { -33521, 10, -4 }, { -25226, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 8, 18, 21, 21, 22, 23, 24, 25 }, aid2 { 19, 20, 18, 19, 9, 20, 22, 25, 23, 24, 26, 26 } } } } } }, 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 { 491, 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 '00000371E07B30004000000000000000000000000001624000003000 0000000000004801C000001E04100000000D2CC5DE07B28F93C81408AC032572540082F8A0612A 380888B53EAC981D66BAA4F51BB4302A64D611AEA807B0D0120E20000100000040004000020000 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-(1,3-benzodioxol-5-yl)thiazol-4-yl]-N-[1-[(dimethylam ino)methyl]-3-methyl-butyl]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-(1,3-benzodioxol-5-yl)-4-thiazolyl]-N-[1-(dimethylami no)-4-methylpentan-2-yl]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-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[1- (dimethylamino)-4-methylpentan-2-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-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[1-(dimeth ylamino)-4-methylpentan-2-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-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[1-(dimeth ylamino)-4-methyl-pentan-2-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-(1,3-benzodioxol-5-yl)thiazol-4-yl]-N-[1-[(dimethylam ino)methyl]-3-methyl-butyl]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/C20H27N3O3S/c1-13(2)7-15(10-23(3)4)21-19(24)9-16- 11-27-20(22-16)14-5-6-17-18(8-14)26-12-25-17/h5-6,8,11,13,15H,7,9-10,12H2,1-4H 3,(H,21,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VDWUUHBZNUYSFJ-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 { 35, 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 "389.17731291" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H27N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "389.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)CC(CN(C)C)NC(=O)CC1=CSC(=N1)C2=CC3=C(C=C2)OCO3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)CC(CN(C)C)NC(=O)CC1=CSC(=N1)C2=CC3=C(C=C2)OCO3" }, { 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 "389.17731291" } }, count { heavy-atom 27, 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 } } }