PC-Compounds ::= { { id { id cid 60603881 }, 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 }, 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, 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, 11, 11, 12, 12, 12, 13, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 24, 24, 24, 25, 25, 25 }, aid2 { 14, 17, 13, 21, 24, 23, 25, 8, 9, 12, 10, 11, 13, 14, 16, 10, 26, 27, 11, 28, 29, 30, 31, 32, 33, 14, 34, 35, 15, 36, 37, 38, 17, 18, 39, 19, 20, 21, 40, 22, 41, 23, 23, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, double, 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, double, 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 }, conformers { { x { { 50981, 10, -4 }, { 61318, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3917, 10, -3 }, { 47305, 10, -4 }, { 37891, 10, -4 }, { 49116, 10, -4 }, { 33292, 10, -4 }, { 53183, 10, -4 }, { 3736, 10, -3 }, { 35103, 10, -4 }, { 51372, 10, -4 }, { 40981, 10, -4 }, { 45494, 10, -4 }, { 45981, 10, -4 }, { 54071, 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 }, { 48683, 10, -4 }, { 55131, 10, -4 }, { 28152, 10, -4 }, { 28986, 10, -4 }, { 58323, 10, -4 }, { 5749, 10, -3 }, { 37792, 10, -4 }, { 31344, 10, -4 }, { 29963, 10, -4 }, { 30796, 10, -4 }, { 5051, 10, -3 }, { 4185, 10, -3 }, { 40479, 10, -4 }, { 59967, 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 { { 3833, 10, -4 }, { 4951, 10, -3 }, { -41555, 10, -4 }, { -51555, 10, -4 }, { 21059, 10, -4 }, { 3933, 10, -3 }, { -5677, 10, -4 }, { 22104, 10, -4 }, { 29149, 10, -4 }, { 31239, 10, -4 }, { 38284, 10, -4 }, { 11923, 10, -4 }, { 48465, 10, -4 }, { 3833, 10, -4 }, { 56555, 10, -4 }, { -11555, 10, -4 }, { -5677, 10, -4 }, { -21555, 10, -4 }, { -26555, 10, -4 }, { -26555, 10, -4 }, { -36555, 10, -4 }, { -36555, 10, -4 }, { -41555, 10, -4 }, { -36555, 10, -4 }, { -56555, 10, -4 }, { 15919, 10, -4 }, { 20604, 10, -4 }, { 32616, 10, -4 }, { 24689, 10, -4 }, { 27772, 10, -4 }, { 35699, 10, -4 }, { 44469, 10, -4 }, { 39784, 10, -4 }, { 1539, 10, -3 }, { 7463, 10, -4 }, { 602, 10, -2 }, { 61571, 10, -4 }, { 52911, 10, -4 }, { -7593, 10, -4 }, { -23455, 10, -4 }, { -23455, 10, -4 }, { -39655, 10, -4 }, { -31186, 10, -4 }, { -33455, 10, -4 }, { -41925, 10, -4 }, { -61925, 10, -4 }, { -59655, 10, -4 }, { -51186, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 16, 18, 18, 19, 20, 21, 22 }, aid2 { 14, 17, 14, 16, 17, 19, 20, 21, 22, 23, 23 } } } } } }, 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 { 445, 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 0 }, { 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 5 }, { 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 '00000371E07B30004000000000000000000000000001600000003C40 0000000000000001C000001E04000000000C0CC5DE06B28793081408AC032572540082F8A0612A 380888343EAC980D66A2A4B11B94302A64C611AAA807B0D0B30E20000100000040004000020000 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 "1-[4-[[4-(3,4-dimethoxyphenyl)thiazol-2-yl]methyl]piperazi n-1-yl]ethanone" }, { 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 "1-[4-[[4-(3,4-dimethoxyphenyl)-2-thiazolyl]methyl]-1-piper azinyl]ethanone" }, { 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 "1-[4-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]pip erazin-1-yl]ethanone" }, { 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 "1-[4-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]pip erazin-1-yl]ethanone" }, { 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 "1-[4-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]pip erazin-1-yl]ethanone" }, { 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 "1-[4-[[4-(3,4-dimethoxyphenyl)thiazol-2-yl]methyl]piperazi no]ethanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H23N3O3S/c1-13(22)21-8-6-20(7-9-21)11-18-19-15 (12-25-18)14-4-5-16(23-2)17(10-14)24-3/h4-5,10,12H,6-9,11H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GDUFURINIUKTNR-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 { 17, 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 "361.14601278" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H23N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "361.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)N1CCN(CC1)CC2=NC(=CS2)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 "CC(=O)N1CCN(CC1)CC2=NC(=CS2)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 { 831, 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 "361.14601278" } }, count { heavy-atom 25, 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 } } }