PC-Compounds ::= { { id { id cid 54703805 }, 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 { o, 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, 3, 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, 15, 15, 15, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 26, 26, 26, 27, 28, 28, 29, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 17, 55, 16, 25, 29, 27, 31, 8, 9, 10, 11, 12, 15, 16, 20, 22, 13, 14, 33, 11, 34, 35, 12, 36, 37, 38, 39, 40, 41, 16, 17, 18, 19, 42, 43, 44, 21, 23, 45, 24, 46, 21, 26, 47, 27, 48, 49, 25, 50, 25, 51, 52, 53, 54, 28, 30, 56, 32, 57, 58, 31, 59, 60, 61, 62, 63 }, order { 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, 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, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 13, bottom 14, 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 { { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 89757, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 81667, 10, -4 }, { 45981, 10, -4 }, { 91448, 10, -4 }, { 96448, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 86182, 10, -4 }, { 94651, 10, -4 }, { 92382, 10, -4 }, { 77331, 10, -4 }, { 7706, 10, -3 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 9397, 10, -3 }, { 102615, 10, -4 }, { 52181, 10, -4 }, { 45981, 10, -4 }, { 39781, 10, -4 } }, y { { 6012, 10, -4 }, { -23988, 10, -4 }, { 36012, 10, -4 }, { -3492, 10, -3 }, { -8988, 10, -4 }, { -18988, 10, -4 }, { -23988, 10, -4 }, { -3988, 10, -4 }, { -3988, 10, -4 }, { -18988, 10, -4 }, { -8988, 10, -4 }, { -23988, 10, -4 }, { -8988, 10, -4 }, { 6012, 10, -4 }, { -23988, 10, -4 }, { -18988, 10, -4 }, { -3988, 10, -4 }, { 11012, 10, -4 }, { 11012, 10, -4 }, { -18988, 10, -4 }, { -8988, 10, -4 }, { -33988, 10, -4 }, { 21012, 10, -4 }, { 21012, 10, -4 }, { 26012, 10, -4 }, { -23988, 10, -4 }, { -38988, 10, -4 }, { -48933, 10, -4 }, { 41012, 10, -4 }, { -51012, 10, -4 }, { -42352, 10, -4 }, { 51012, 10, -4 }, { -10188, 10, -4 }, { 762, 10, -4 }, { 762, 10, -4 }, { -24814, 10, -4 }, { -17911, 10, -4 }, { -3162, 10, -4 }, { -10064, 10, -4 }, { -28737, 10, -4 }, { -28737, 10, -4 }, { -18618, 10, -4 }, { -27088, 10, -4 }, { -29357, 10, -4 }, { 7912, 10, -4 }, { 7912, 10, -4 }, { -5888, 10, -4 }, { -32911, 10, -4 }, { -39814, 10, -4 }, { 24112, 10, -4 }, { 24112, 10, -4 }, { -29357, 10, -4 }, { -27088, 10, -4 }, { -18618, 10, -4 }, { 9112, 10, -4 }, { -53082, 10, -4 }, { 42089, 10, -4 }, { 35186, 10, -4 }, { -56676, 10, -4 }, { -41704, 10, -4 }, { 51012, 10, -4 }, { 57212, 10, -4 }, { 51012, 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, 14, 14, 17, 18, 19, 20, 23, 24, 27, 28, 30 }, aid2 { 27, 31, 16, 20, 14, 16, 17, 18, 19, 21, 23, 24, 21, 25, 25, 28, 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 { 721, 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 '00000371E07B38000000000000000000000000000001200000003C40 8000000000000001C000001E00000800000C2CE198063206830006408802AD52D0008208002422 000888018E0CC80E663A84F53B973928E4C61198B98798D9A38E20000000000000004000000000 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-ethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-1-(2-f urylmethyl)-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-ethoxyphenyl)-(4-methyl-1-piperazinyl)methyl]-1-(2-f uranylmethyl)-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-ethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-1-(fur an-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-ethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-1-(fur an-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-ethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-1-(fur an-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 "1-(2-furfuryl)-4-hydroxy-6-methyl-3-[(4-methylpiperazino)- p-phenetyl-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/C25H31N3O4/c1-4-31-20-9-7-19(8-10-20)24(27-13-11- 26(3)12-14-27)23-22(29)16-18(2)28(25(23)30)17-21-6-5-15-32-21/h5-10,15-16,24,2 9H,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 "MLNWRMWVXMENFL-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 { 24, 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 "437.23145648" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H31N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "437.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=CC=C(C=C1)C(C2=C(C=C(N(C2=O)CC3=CC=CO3)C)O)N4CCN(CC4 )C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=CC=C(C=C1)C(C2=C(C=C(N(C2=O)CC3=CC=CO3)C)O)N4CCN(CC4 )C" }, { 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 { 694, 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 "437.23145648" } }, 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 } } }