PC-Compounds ::= { { id { id cid 40988988 }, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 5, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 19, 20, 16, 18, 19, 32, 32, 14, 15, 16, 17, 18, 19, 21, 23, 25, 11, 12, 33, 34, 13, 35, 36, 14, 37, 38, 15, 39, 40, 41, 42, 43, 44, 17, 45, 46, 20, 22, 22, 24, 47, 27, 28, 26, 48, 26, 49, 50, 29, 51, 30, 52, 31, 32, 31, 53, 54 }, order { single, single, double, double, double, 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, single, single, single, double, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, single } }, stereo { planar { left 20, ltop 1, lbottom 18, right 22, rtop 21, rbottom 47, parity any, type planar } }, 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 { { 78402, 10, -4 }, { 90722, 10, -4 }, { 55801, 10, -4 }, { 91003, 10, -4 }, { 2, 10, 0 }, { 34013, 10, -4 }, { 82062, 10, -4 }, { 73402, 10, -4 }, { 61591, 10, -4 }, { 77062, 10, -4 }, { 87062, 10, -4 }, { 70827, 10, -4 }, { 93297, 10, -4 }, { 73052, 10, -4 }, { 91072, 10, -4 }, { 82062, 10, -4 }, { 73402, 10, -4 }, { 65312, 10, -4 }, { 81492, 10, -4 }, { 68402, 10, -4 }, { 66591, 10, -4 }, { 62524, 10, -4 }, { 51646, 10, -4 }, { 76373, 10, -4 }, { 68283, 10, -4 }, { 77418, 10, -4 }, { 45768, 10, -4 }, { 47579, 10, -4 }, { 35823, 10, -4 }, { 37634, 10, -4 }, { 31756, 10, -4 }, { 29945, 10, -4 }, { 78442, 10, -4 }, { 71476, 10, -4 }, { 92648, 10, -4 }, { 85683, 10, -4 }, { 66962, 10, -4 }, { 65241, 10, -4 }, { 98883, 10, -4 }, { 97163, 10, -4 }, { 66852, 10, -4 }, { 71673, 10, -4 }, { 92451, 10, -4 }, { 97272, 10, -4 }, { 71281, 10, -4 }, { 67296, 10, -4 }, { 56358, 10, -4 }, { 8098, 10, -3 }, { 66994, 10, -4 }, { 82788, 10, -4 }, { 4829, 10, -3 }, { 51223, 10, -4 }, { 35112, 10, -4 }, { 2559, 10, -3 } }, y { { -12592, 10, -4 }, { 12797, 10, -4 }, { 9, 10, -4 }, { 9, 10, -4 }, { -25433, 10, -4 }, { -15252, 10, -4 }, { 27797, 10, -4 }, { 2797, 10, -4 }, { -38477, 10, -4 }, { 49703, 10, -4 }, { 49703, 10, -4 }, { 41885, 10, -4 }, { 41885, 10, -4 }, { 32136, 10, -4 }, { 32136, 10, -4 }, { 17797, 10, -4 }, { 12797, 10, -4 }, { -3081, 10, -4 }, { -3081, 10, -4 }, { -12592, 10, -4 }, { -29817, 10, -4 }, { -20682, 10, -4 }, { -39523, 10, -4 }, { -31896, 10, -4 }, { -45909, 10, -4 }, { -41841, 10, -4 }, { -31432, 10, -4 }, { -48658, 10, -4 }, { -32478, 10, -4 }, { -49703, 10, -4 }, { -41613, 10, -4 }, { -24388, 10, -4 }, { 55748, 10, -4 }, { 52394, 10, -4 }, { 52394, 10, -4 }, { 55748, 10, -4 }, { 46732, 10, -4 }, { 39195, 10, -4 }, { 39195, 10, -4 }, { 46732, 10, -4 }, { 32136, 10, -4 }, { 26091, 10, -4 }, { 26091, 10, -4 }, { 32136, 10, -4 }, { 18623, 10, -4 }, { 1172, 10, -3 }, { -20034, 10, -4 }, { -27748, 10, -4 }, { -51973, 10, -4 }, { -44941, 10, -4 }, { -25768, 10, -4 }, { -53674, 10, -4 }, { -55367, 10, -4 }, { -42261, 10, -4 } }, style { annotation { aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 20, 21, 23, 23, 24, 25, 27, 28, 29, 30 }, aid2 { 21, 25, 22, 24, 27, 28, 26, 26, 29, 30, 31, 31 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 787, 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 4 }, { 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 '00000371E07B3800400000000000000000000000000162C000003000 0000058000000001C000001E04000000000C08C1DE043CC8930C1008A80335F75C008280207502 3008D821B86CD80866F2C095B194310864C621C8C987BCC8208E00000040000000000000008000 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-[2-[[3-[2-(azepan-1-yl)-2-oxo-ethyl]-2,4-dioxo-thiazolid in-5-ylidene]methyl]pyrrol-1-yl]benzoate" }, { 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-[2-[[3-[2-(1-azepanyl)-2-oxoethyl]-2,4-dioxo-5-thiazolid inylidene]methyl]-1-pyrrolyl]benzoate" }, { 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-[2-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazo lidin-5-ylidene]methyl]pyrrol-1-yl]benzoate" }, { 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-[2-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazo lidin-5-ylidene]methyl]pyrrol-1-yl]benzoate" }, { 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-[2-[[3-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]-2,4-bis(o xidanylidene)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate" }, { 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-[2-[[3-[2-(azepan-1-yl)-2-keto-ethyl]-2,4-diketo-thiazol idin-5-ylidene]methyl]pyrrol-1-yl]benzoate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H23N3O5S/c27-20(24-10-3-1-2-4-11-24)15-26-21(2 8)19(32-23(26)31)14-18-9-6-12-25(18)17-8-5-7-16(13-17)22(29)30/h5-9,12-14H,1-4 ,10-11,15H2,(H,29,30)/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YXFHXNJHBSIRGV-UHFFFAOYSA-M" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 37, 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 "452.12801698" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H22N3O5S-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "452.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCCN(CC1)C(=O)CN2C(=O)C(=CC3=CC=CN3C4=CC=CC(=C4)C(=O)[O- ])SC2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCCN(CC1)C(=O)CN2C(=O)C(=CC3=CC=CN3C4=CC=CC(=C4)C(=O)[O- ])SC2=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 { 128, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "452.12801698" } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }