PC-Compounds ::= { { id { id cid 60590793 }, 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 }, element { s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20, 20, 21, 22, 22, 22, 23, 24, 25, 25, 25 }, aid2 { 23, 24, 16, 22, 18, 7, 8, 9, 12, 18, 37, 21, 24, 10, 26, 27, 11, 28, 29, 12, 13, 30, 11, 31, 32, 33, 34, 35, 36, 14, 15, 16, 38, 17, 39, 19, 19, 40, 20, 41, 21, 42, 43, 23, 44, 45, 46, 47, 25, 48, 49, 50 }, order { single, single, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 4, top 12, bottom 13, below 30, 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 }, conformers { { x { { 34945, 10, -4 }, { 54432, 10, -4 }, { 45772, 10, -4 }, { 80413, 10, -4 }, { 63092, 10, -4 }, { 36636, 10, -4 }, { 89548, 10, -4 }, { 81458, 10, -4 }, { 71753, 10, -4 }, { 9624, 10, -3 }, { 9124, 10, -3 }, { 63092, 10, -4 }, { 71753, 10, -4 }, { 63092, 10, -4 }, { 80413, 10, -4 }, { 63092, 10, -4 }, { 80413, 10, -4 }, { 54432, 10, -4 }, { 71753, 10, -4 }, { 54432, 10, -4 }, { 45772, 10, -4 }, { 54432, 10, -4 }, { 44727, 10, -4 }, { 29945, 10, -4 }, { 2, 10, 0 }, { 86448, 10, -4 }, { 94564, 10, -4 }, { 8081, 10, -3 }, { 75258, 10, -4 }, { 71753, 10, -4 }, { 100388, 10, -4 }, { 101256, 10, -4 }, { 96904, 10, -4 }, { 89324, 10, -4 }, { 56987, 10, -4 }, { 60972, 10, -4 }, { 68462, 10, -4 }, { 57723, 10, -4 }, { 85782, 10, -4 }, { 85782, 10, -4 }, { 71753, 10, -4 }, { 60538, 10, -4 }, { 56553, 10, -4 }, { 48232, 10, -4 }, { 54432, 10, -4 }, { 60632, 10, -4 }, { 49334, 10, -4 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 } }, y { { 43512, 10, -4 }, { -33512, 10, -4 }, { 11488, 10, -4 }, { 1488, 10, -4 }, { 11488, 10, -4 }, { 2742, 10, -3 }, { -258, 10, -3 }, { 11433, 10, -4 }, { -3512, 10, -4 }, { 4852, 10, -4 }, { 13512, 10, -4 }, { 1488, 10, -4 }, { -13512, 10, -4 }, { -18512, 10, -4 }, { -18512, 10, -4 }, { -28512, 10, -4 }, { -28512, 10, -4 }, { 16488, 10, -4 }, { -33512, 10, -4 }, { 26488, 10, -4 }, { 31488, 10, -4 }, { -43512, 10, -4 }, { 41433, 10, -4 }, { 34852, 10, -4 }, { 33807, 10, -4 }, { -7949, 10, -4 }, { -6224, 10, -4 }, { 17599, 10, -4 }, { 11433, 10, -4 }, { 2688, 10, -4 }, { 244, 10, -4 }, { 8496, 10, -4 }, { 16034, 10, -4 }, { 19409, 10, -4 }, { 2564, 10, -4 }, { -4338, 10, -4 }, { 14588, 10, -4 }, { -15412, 10, -4 }, { -15412, 10, -4 }, { -31612, 10, -4 }, { -39712, 10, -4 }, { 25411, 10, -4 }, { 32314, 10, -4 }, { -43512, 10, -4 }, { -49712, 10, -4 }, { -43512, 10, -4 }, { 45582, 10, -4 }, { 39973, 10, -4 }, { 33159, 10, -4 }, { 27641, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 9, 13, 13, 14, 15, 16, 17, 21 }, aid2 { 23, 24, 21, 24, 12, 14, 15, 16, 17, 19, 19, 23 } } } } } }, 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 { 431, 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 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 7 }, { 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 '00000371E07B3000400000000000000000000000000162C000003000 0000000000000001C000001E04100000000C2CC5DE06B28793C81408AC032572540082F8A0612A 380888953E2C880C663AA4F51B94302864D611A8A807B0D0B20E00000100000000000000020000 000000000000000000'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-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]-2-(2-methy lthiazol-4-yl)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 "N-[2-(3-methoxyphenyl)-2-(1-pyrrolidinyl)ethyl]-2-(2-methy l-4-thiazolyl)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 "N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2 -methyl-1,3-thiazol-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 "N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methyl -1,3-thiazol-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 "N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]-2-(2-methy l-1,3-thiazol-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 "N-[2-(3-methoxyphenyl)-2-pyrrolidino-ethyl]-2-(2-methylthi azol-4-yl)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/C19H25N3O2S/c1-14-21-16(13-25-14)11-19(23)20-12-1 8(22-8-3-4-9-22)15-6-5-7-17(10-15)24-2/h5-7,10,13,18H,3-4,8-9,11-12H2,1-2H3,(H ,20,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MAJIMAGFBVYOBK-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 "359.16674822" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H25N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "359.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NC(=CS1)CC(=O)NCC(C2=CC(=CC=C2)OC)N3CCCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NC(=CS1)CC(=O)NCC(C2=CC(=CC=C2)OC)N3CCCC3" }, { 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 { 827, 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 "359.16674822" } }, count { heavy-atom 25, 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 } } }