 | | SKN | | Name: | ((R)-2-(3-ethylphenyl)-1-((S)-3-phenyl-2-(pyrazine-2-carboxamido)propanamido)ethyl)boronic acid | | Formula: | C24 H27 B N4 O4 | | SMILES: | CCc1cccc(C[CH](NC(=O)[CH](Cc2ccccc2)NC(=O)c3cnccn3)B(O)O)c1 | | InChi: | InChI=1S/C24H27BN4O4/c1-2-17-9-6-10-19(13-17)15-22(25(32)33)29-23(30)20(14-18-7-4-3-5-8-18)28-24(31)21-16-26-11-12-27-21/h3-13,16,20,22,32-33H,2,14-15H2,1H3,(H,28,31)(H,29,30)/t20-,22-/m0/s1 | | Synonyms: | [(1~{R})-2-(3-ethylphenyl)-1-[[(2~{S})-3-phenyl-2-(pyrazin-2-ylcarbonylamino)propanoyl]amino]ethyl]boronic acid | | Definition date: | 2020-11-23 | | Last modified: | 2021-11-26 | | Release date: | 2021-12-01 | | Identifier: | [(1~{R})-2-(3-ethylphenyl)-1-[[(2~{S})-3-phenyl-2-(pyrazin-2-ylcarbonylamino)propanoyl]amino]ethyl]boronic acid |
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 | | A1I | | Name: | N-(cyclopent-3-ene-1-carbonyl)-L-histidine | | Formula: | C12 H15 N3 O3 | | SMILES: | O=C(O)C(NC(=O)C1CC=CC1)Cc1c[NH]cn1 | | InChi: | InChI=1S/C12H15N3O3/c16-11(8-3-1-2-4-8)15-10(12(17)18)5-9-6-13-7-14-9/h1-2,6-8,10H,3-5H2,(H,13,14)(H,15,16)(H,17,18)/t10-/m0/s1 | | Definition date: | 2021-11-04 | | Last modified: | 2021-11-26 | | Release date: | 2021-12-01 | | Identifier: | N-(cyclopent-3-ene-1-carbonyl)-L-histidine |
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 | | 3IE | | Name: | (2~{S})-1-methoxypropan-2-amine | | Formula: | C4 H11 N O | | SMILES: | COC[CH](C)N | | InChi: | InChI=1S/C4H11NO/c1-4(5)3-6-2/h4H,3,5H2,1-2H3/t4-/m0/s1 | | Definition date: | 2021-06-25 | | Last modified: | 2021-11-26 | | Release date: | 2021-12-01 | | Identifier: | (2~{S})-1-methoxypropan-2-amine |
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 | | 3IK | | Name: | (2~{R})-1-[(2~{R})-1-[(2~{S})-1-[(2~{S})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-amine | | Formula: | C15 H33 N O5 | | SMILES: | COCCOC[CH](C)OC[CH](C)OC[CH](C)OC[CH](C)N | | InChi: | InChI=1S/C15H33NO5/c1-12(16)8-19-14(3)10-21-15(4)11-20-13(2)9-18-7-6-17-5/h12-15H,6-11,16H2,1-5H3/t12-,13+,14-,15+/m1/s1 | | Definition date: | 2021-06-25 | | Last modified: | 2021-11-26 | | Release date: | 2021-12-01 | | Identifier: | (2~{R})-1-[(2~{R})-1-[(2~{S})-1-[(2~{S})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-amine |
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 | | 3IZ | | Name: | (2~{R})-1-[(2~{R})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-amine | | Formula: | C12 H27 N O4 | | SMILES: | COCCOC[CH](C)OC[CH](C)OC[CH](C)N | | InChi: | InChI=1S/C12H27NO4/c1-10(13)7-16-12(3)9-17-11(2)8-15-6-5-14-4/h10-12H,5-9,13H2,1-4H3/t10-,11-,12-/m1/s1 | | Definition date: | 2021-06-26 | | Last modified: | 2021-11-26 | | Release date: | 2021-12-01 | | Identifier: | (2~{R})-1-[(2~{R})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-amine |
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 | | 4SW | | Name: | (2~{S})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-amine | | Formula: | C9 H21 N O3 | | SMILES: | COCCOC[CH](C)OC[CH](C)N | | InChi: | InChI=1S/C9H21NO3/c1-8(10)6-13-9(2)7-12-5-4-11-3/h8-9H,4-7,10H2,1-3H3/t8-,9+/m0/s1 | | Definition date: | 2021-07-07 | | Last modified: | 2021-11-26 | | Release date: | 2021-12-01 | | Identifier: | (2~{S})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-amine |
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 | | 54I | | Name: | (3E)-3-(hydroxyimino)propanoic acid | | Formula: | C3 H5 N O3 | | SMILES: | O=C(O)CC=NO | | InChi: | InChI=1S/C3H5NO3/c5-3(6)1-2-4-7/h2,7H,1H2,(H,5,6)/b4-2+ | | Definition date: | 2021-07-15 | | Last modified: | 2021-11-26 | | Release date: | 2021-12-01 | | Identifier: | (3E)-3-(hydroxyimino)propanoic acid |
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 | | 8YI | | Name: | (2S)-3-(1H-imidazol-5-yl)-2-(1H-pyrrol-1-yl)propanoic acid | | Formula: | C10 H11 N3 O2 | | SMILES: | O=C(O)C(Cc1[NH]cnc1)n1cccc1 | | InChi: | InChI=1S/C10H11N3O2/c14-10(15)9(13-3-1-2-4-13)5-8-6-11-7-12-8/h1-4,6-7,9H,5H2,(H,11,12)(H,14,15)/t9-/m0/s1 | | Definition date: | 2021-10-01 | | Last modified: | 2021-11-26 | | Release date: | 2021-12-01 | | Identifier: | (2S)-3-(1H-imidazol-5-yl)-2-(1H-pyrrol-1-yl)propanoic acid |
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 | | 92W | | Name: | 2-amino-1-[(3S)-3-methyl-4-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepan-1-yl]ethan-1-one | | Formula: | C18 H24 N4 O3 S | | SMILES: | O=S(=O)(c1cccc2cncc(C)c21)N1CCCN(CC1C)C(=O)CN | | InChi: | InChI=1S/C18H24N4O3S/c1-13-10-20-11-15-5-3-6-16(18(13)15)26(24,25)22-8-4-7-21(12-14(22)2)17(23)9-19/h3,5-6,10-11,14H,4,7-9,12,19H2,1-2H3/t14-/m0/s1 | | Definition date: | 2021-10-04 | | Last modified: | 2021-11-26 | | Release date: | 2021-12-01 | | Identifier: | 2-amino-1-[(3S)-3-methyl-4-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepan-1-yl]ethan-1-one |
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 | | 95I | | Name: | N-(benzylcarbamothioyl)-L-histidine | | Formula: | C14 H16 N4 O2 S | | SMILES: | O=C(O)C(NC(=S)NCc1ccccc1)Cc1c[NH]cn1 | | InChi: | InChI=1S/C14H16N4O2S/c19-13(20)12(6-11-8-15-9-17-11)18-14(21)16-7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7H2,(H,15,17)(H,19,20)(H2,16,18,21)/t12-/m0/s1 | | Definition date: | 2021-10-04 | | Last modified: | 2021-11-26 | | Release date: | 2021-12-01 | | Identifier: | N-(benzylcarbamothioyl)-L-histidine |
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 | | 4RH | | Name: | (2~{R})-1-(2-methoxyethoxy)propan-2-amine | | Formula: | C6 H15 N O2 | | SMILES: | COCCOC[CH](C)N | | InChi: | InChI=1S/C6H15NO2/c1-6(7)5-9-4-3-8-2/h6H,3-5,7H2,1-2H3/t6-/m1/s1 | | Definition date: | 2021-07-07 | | Last modified: | 2021-11-26 | | Release date: | 2021-12-01 | | Identifier: | (2~{R})-1-(2-methoxyethoxy)propan-2-amine |
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 | | UOM | | Name: | 6-(4-{[4-(propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridine-3-carbonitrile | | Formula: | C21 H24 N4 O | | SMILES: | CC(C)c1ccc(cc1)CC(=O)N3CCN(c2ccc(cn2)C#N)CC3 | | InChi: | InChI=1S/C21H24N4O/c1-16(2)19-6-3-17(4-7-19)13-21(26)25-11-9-24(10-12-25)20-8-5-18(14-22)15-23-20/h3-8,15-16H,9-13H2,1-2H3 | | Definition date: | 2020-05-26 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | 6-(4-{[4-(propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridine-3-carbonitrile |
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 | | UOP | | Name: | 4-(6-cyanopyridazin-3-yl)-N-[4-(propan-2-yl)phenyl]-3,4-dihydropyrazine-1(2H)-carboxamide | | Formula: | C19 H20 N6 O | | SMILES: | CC(C)c1ccc(cc1)NC(=O)N3C=CN(c2ccc(nn2)C#N)CC3 | | InChi: | InChI=1S/C19H20N6O/c1-14(2)15-3-5-16(6-4-15)21-19(26)25-11-9-24(10-12-25)18-8-7-17(13-20)22-23-18/h3-9,11,14H,10,12H2,1-2H3,(H,21,26) | | Definition date: | 2020-05-26 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | 4-(6-cyanopyridazin-3-yl)-N-[4-(propan-2-yl)phenyl]-3,4-dihydropyrazine-1(2H)-carboxamide |
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 | | UOS | | Name: | 1-[4-(5-chloropyrazin-2-yl)piperazin-1-yl]-2-[4-(propan-2-yl)phenyl]ethan-1-one | | Formula: | C19 H23 Cl N4 O | | SMILES: | c1(cnc(cn1)N3CCN(C(Cc2ccc(cc2)C(C)C)=O)CC3)Cl | | InChi: | InChI=1S/C19H23ClN4O/c1-14(2)16-5-3-15(4-6-16)11-19(25)24-9-7-23(8-10-24)18-13-21-17(20)12-22-18/h3-6,12-14H,7-11H2,1-2H3 | | Definition date: | 2020-05-26 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | 1-[4-(5-chloropyrazin-2-yl)piperazin-1-yl]-2-[4-(propan-2-yl)phenyl]ethan-1-one |
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 | | Z6V | | Name: | Vimseltinib | | Formula: | C23 H25 N7 O2 | | SMILES: | Cn1cc(cn1)c1nccc(Oc2ccc(nc2C)C2=CN=C(NC(C)C)N(C)C2=O)c1 | | InChi: | InChI=1S/C23H25N7O2/c1-14(2)27-23-25-12-18(22(31)30(23)5)19-6-7-21(15(3)28-19)32-17-8-9-24-20(10-17)16-11-26-29(4)13-16/h6-14H,1-5H3,(H,25,27) | | Synonyms: | 3-methyl-5-(6-methyl-5-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]oxy}pyridin-2-yl)-2-[(propan-2-yl)amino]pyrimidin-4(3H)-one | | Definition date: | 2021-04-09 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | 3-methyl-5-(6-methyl-5-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]oxy}pyridin-2-yl)-2-[(propan-2-yl)amino]pyrimidin-4(3H)-one |
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 | | 7IH | | Name: | N-{4-[(7R,8R)-4-oxo-7-(propan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]pyridin-2-yl}cyclopropanecarboxamide | | Formula: | C18 H21 N5 O2 | | SMILES: | CC(C)C1CNC(=O)c2cc(nn12)c1ccnc(NC(=O)C2CC2)c1 | | InChi: | InChI=1S/C18H21N5O2/c1-10(2)15-9-20-18(25)14-8-13(22-23(14)15)12-5-6-19-16(7-12)21-17(24)11-3-4-11/h5-8,10-11,15H,3-4,9H2,1-2H3,(H,20,25)(H,19,21,24)/t15-/m0/s1 | | Definition date: | 2021-08-12 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | N-{4-[(7R,8R)-4-oxo-7-(propan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]pyridin-2-yl}cyclopropanecarboxamide |
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 | | 7IK | | Name: | (7R,8R)-2-[(3R)-3-methylmorpholin-4-yl]-7-(propan-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one | | Formula: | C14 H22 N4 O2 | | SMILES: | CC(C)C1CNC(=O)c2cc(nn21)N1CCOCC1C | | InChi: | InChI=1S/C14H22N4O2/c1-9(2)12-7-15-14(19)11-6-13(16-18(11)12)17-4-5-20-8-10(17)3/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,15,19)/t10-,12+/m1/s1 | | Definition date: | 2021-08-12 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | (7R,8R)-2-[(3R)-3-methylmorpholin-4-yl]-7-(propan-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one |
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 | | H60 | | Name: | (2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]hexanamide | | Formula: | C23 H31 N3 O4 | | SMILES: | CCCC[CH](NC(=O)C=Cc1ccccc1)C(=O)N[CH](C[CH]2CCCNC2=O)C=O | | InChi: | InChI=1S/C23H31N3O4/c1-2-3-11-20(26-21(28)13-12-17-8-5-4-6-9-17)23(30)25-19(16-27)15-18-10-7-14-24-22(18)29/h4-6,8-9,12-13,16,18-20H,2-3,7,10-11,14-15H2,1H3,(H,24,29)(H,25,30)(H,26,28)/b13-12+/t18-,19-,20-/m0/s1 | | Definition date: | 2020-11-17 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | (2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]hexanamide |
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 | | H63 | | Name: | (2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]hexanamide | | Formula: | C22 H29 N3 O4 | | SMILES: | CCCC[CH](NC(=O)C=Cc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)C=O | | InChi: | InChI=1S/C22H29N3O4/c1-2-3-9-19(25-20(27)11-10-16-7-5-4-6-8-16)22(29)24-18(15-26)14-17-12-13-23-21(17)28/h4-8,10-11,15,17-19H,2-3,9,12-14H2,1H3,(H,23,28)(H,24,29)(H,25,27)/b11-10+/t17-,18-,19-/m0/s1 | | Definition date: | 2020-11-17 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | (2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]hexanamide |
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 | | H6F | | Name: | ~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]naphthalene-2-carboxamide | | Formula: | C30 H40 N4 O5 | | SMILES: | CC(C)C[CH](NC(=O)[CH](NC(=O)c1ccc2ccccc2c1)C(C)C)C(=O)N[CH](C[CH]3CCCNC3=O)C=O | | InChi: | InChI=1S/C30H40N4O5/c1-18(2)14-25(29(38)32-24(17-35)16-22-10-7-13-31-27(22)36)33-30(39)26(19(3)4)34-28(37)23-12-11-20-8-5-6-9-21(20)15-23/h5-6,8-9,11-12,15,17-19,22,24-26H,7,10,13-14,16H2,1-4H3,(H,31,36)(H,32,38)(H,33,39)(H,34,37)/t22-,24-,25-,26-/m0/s1 | | Definition date: | 2020-11-18 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | ~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]naphthalene-2-carboxamide |
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 | | H6L | | Name: | ~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]-4-nitro-benzamide | | Formula: | C26 H37 N5 O7 | | SMILES: | CC(C)C[CH](NC(=O)[CH](NC(=O)c1ccc(cc1)[N+]([O-])=O)C(C)C)C(=O)N[CH](C[CH]2CCCNC2=O)C=O | | InChi: | InChI=1S/C26H37N5O7/c1-15(2)12-21(25(35)28-19(14-32)13-18-6-5-11-27-23(18)33)29-26(36)22(16(3)4)30-24(34)17-7-9-20(10-8-17)31(37)38/h7-10,14-16,18-19,21-22H,5-6,11-13H2,1-4H3,(H,27,33)(H,28,35)(H,29,36)(H,30,34)/t18-,19-,21-,22-/m0/s1 | | Definition date: | 2020-11-19 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | ~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]-4-nitro-benzamide |
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 | | H6R | | Name: | (2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pent-4-ynamide | | Formula: | C21 H23 N3 O4 | | SMILES: | O=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC#C)NC(=O)C=Cc2ccccc2 | | InChi: | InChI=1S/C21H23N3O4/c1-2-6-18(24-19(26)10-9-15-7-4-3-5-8-15)21(28)23-17(14-25)13-16-11-12-22-20(16)27/h1,3-5,7-10,14,16-18H,6,11-13H2,(H,22,27)(H,23,28)(H,24,26)/b10-9+/t16-,17-,18-/m0/s1 | | Definition date: | 2020-11-19 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | (2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pent-4-ynamide |
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 | | ZL1 | | Name: | N-[4-({2-[(cyclopropanecarbonyl)amino]pyridin-4-yl}oxy)-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide | | Formula: | C27 H20 F2 N4 O4 | | SMILES: | O=C(Nc1nccc(c1)Oc1ccc(cc1F)NC(=O)C1=CC=CN(c2ccc(F)cc2)C1=O)C1CC1 | | InChi: | InChI=1S/C27H20F2N4O4/c28-17-5-8-19(9-6-17)33-13-1-2-21(27(33)36)26(35)31-18-7-10-23(22(29)14-18)37-20-11-12-30-24(15-20)32-25(34)16-3-4-16/h1-2,5-16H,3-4H2,(H,31,35)(H,30,32,34) | | Definition date: | 2021-05-03 | | Last modified: | 2021-11-12 | | Release date: | 2021-11-17 | | Identifier: | N-[4-({2-[(cyclopropanecarbonyl)amino]pyridin-4-yl}oxy)-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide |
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 | | 5UI | | Name: | 1-[6-(3-propan-2-yloxyphenyl)pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid | | Formula: | C19 H16 F3 N3 O3 | | SMILES: | CC(C)Oc1cccc(c1)c2cccc(n2)n3ncc(C(O)=O)c3C(F)(F)F | | InChi: | InChI=1S/C19H16F3N3O3/c1-11(2)28-13-6-3-5-12(9-13)15-7-4-8-16(24-15)25-17(19(20,21)22)14(10-23-25)18(26)27/h3-11H,1-2H3,(H,26,27) | | Definition date: | 2021-07-14 | | Last modified: | 2021-11-12 | | Release date: | 2021-11-17 | | Identifier: | 1-[6-(3-propan-2-yloxyphenyl)pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid |
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 | | 7QE | | Name: | (2Z)-3,3,3-trifluoro-2-(hydroxyimino)propanoic acid | | Formula: | C3 H2 F3 N O3 | | SMILES: | FC(F)(F)C(=NO)/C(O)=O | | InChi: | InChI=1S/C3H2F3NO3/c4-3(5,6)1(7-10)2(8)9/h10H,(H,8,9)/b7-1- | | Definition date: | 2021-08-17 | | Last modified: | 2021-11-12 | | Release date: | 2021-11-17 | | Identifier: | (2Z)-3,3,3-trifluoro-2-(hydroxyimino)propanoic acid |
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