PC-Compounds ::= { { id { id cid 54703803 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 27, 27, 27, 28, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 26, 32, 17, 57, 16, 28, 31, 8, 9, 10, 11, 12, 14, 16, 21, 23, 13, 15, 33, 11, 34, 35, 12, 36, 37, 38, 39, 40, 41, 16, 17, 18, 42, 43, 19, 20, 22, 44, 45, 46, 24, 47, 25, 48, 22, 27, 49, 28, 50, 51, 26, 52, 26, 53, 54, 55, 56, 29, 30, 58, 31, 59, 60, 61, 62, 63 }, order { 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, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 13, bottom 15, below 33, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 2866, 10, -3 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 98418, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 90327, 10, -4 }, { 100109, 10, -4 }, { 105109, 10, -4 }, { 2, 10, 0 }, { 68671, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 57741, 10, -4 }, { 49272, 10, -4 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 94651, 10, -4 }, { 74516, 10, -4 }, { 78501, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 94842, 10, -4 }, { 103312, 10, -4 }, { 101042, 10, -4 }, { 85991, 10, -4 }, { 8572, 10, -3 }, { 102631, 10, -4 }, { 111275, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -18988, 10, -4 }, { 11012, 10, -4 }, { -18988, 10, -4 }, { -2992, 10, -3 }, { 11012, 10, -4 }, { 31012, 10, -4 }, { -18988, 10, -4 }, { 1012, 10, -4 }, { 16012, 10, -4 }, { 16012, 10, -4 }, { 26012, 10, -4 }, { 26012, 10, -4 }, { -3988, 10, -4 }, { 41012, 10, -4 }, { -3988, 10, -4 }, { -13988, 10, -4 }, { 1012, 10, -4 }, { 46012, 10, -4 }, { -13988, 10, -4 }, { 1012, 10, -4 }, { -13988, 10, -4 }, { -3988, 10, -4 }, { -28988, 10, -4 }, { -18988, 10, -4 }, { -3988, 10, -4 }, { -13988, 10, -4 }, { -18988, 10, -4 }, { -33988, 10, -4 }, { -43933, 10, -4 }, { -46012, 10, -4 }, { -37352, 10, -4 }, { -13988, 10, -4 }, { 4112, 10, -4 }, { 10186, 10, -4 }, { 17089, 10, -4 }, { 17089, 10, -4 }, { 10186, 10, -4 }, { 24936, 10, -4 }, { 31838, 10, -4 }, { 31838, 10, -4 }, { 24936, 10, -4 }, { 39936, 10, -4 }, { 46838, 10, -4 }, { 51382, 10, -4 }, { 49112, 10, -4 }, { 40643, 10, -4 }, { -17088, 10, -4 }, { 7212, 10, -4 }, { -888, 10, -4 }, { -27911, 10, -4 }, { -34814, 10, -4 }, { -25188, 10, -4 }, { -888, 10, -4 }, { -24357, 10, -4 }, { -22088, 10, -4 }, { -13618, 10, -4 }, { 14112, 10, -4 }, { -48082, 10, -4 }, { -51676, 10, -4 }, { -36704, 10, -4 }, { -8618, 10, -4 }, { -10888, 10, -4 }, { -19357, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 7, 7, 8, 13, 13, 15, 15, 17, 19, 20, 21, 24, 25, 28, 29, 30 }, aid2 { 28, 31, 16, 21, 15, 16, 17, 19, 20, 22, 24, 25, 22, 26, 26, 29, 30, 31 } } } } } }, 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 { 724, 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 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 '00000371E07B30004000000000000000000000000001200000003C40 8000000000000001C000001E04000800000C2CE1D806B205830006488802AD52D000820800242A 100888198E0CC80E663AA4F53B973928E4C61198B9879899828E10000000000000002000000000 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 "3-[(4-ethylpiperazin-1-yl)-(4-methylsulfanylphenyl)methyl] -1-(2-furylmethyl)-4-hydroxy-6-methyl-pyridin-2-one" }, { 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 "3-[(4-ethyl-1-piperazinyl)-[4-(methylthio)phenyl]methyl]-1 -(2-furanylmethyl)-4-hydroxy-6-methyl-2-pyridinone" }, { 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 "3-[(4-ethylpiperazin-1-yl)-(4-methylsulfanylphenyl)methyl] -1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one" }, { 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 "3-[(4-ethylpiperazin-1-yl)-(4-methylsulfanylphenyl)methyl] -1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one" }, { 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 "3-[(4-ethylpiperazin-1-yl)-(4-methylsulfanylphenyl)methyl] -1-(furan-2-ylmethyl)-6-methyl-4-oxidanyl-pyridin-2-one" }, { 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 "3-[(4-ethylpiperazino)-[4-(methylthio)phenyl]methyl]-1-(2- furfuryl)-4-hydroxy-6-methyl-2-pyridone" }, { 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/c1-4-26-11-13-27(14-12-26)24(19-7-9-2 1(32-3)10-8-19)23-22(29)16-18(2)28(25(23)30)17-20-6-5-15-31-20/h5-10,15-16,24, 29H,4,11-14,17H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ULWDSLASSOBYLY-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "453.20861303" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H31N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "453.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1CCN(CC1)C(C2=CC=C(C=C2)SC)C3=C(C=C(N(C3=O)CC4=CC=CO4)C )O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1CCN(CC1)C(C2=CC=C(C=C2)SC)C3=C(C=C(N(C3=O)CC4=CC=CO4)C )O" }, { 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 { 855, 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 "453.20861303" } }, count { heavy-atom 32, 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 } } }