 | | Y7B | | Name: | 2-ethanoyl-~{N}-(4-morpholin-4-ylphenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide | | Formula: | C24 H26 N4 O3 | | SMILES: | CC(=O)N1CCc2[nH]c3ccc(cc3c2C1)C(=O)Nc4ccc(cc4)N5CCOCC5 | | InChi: | InChI=1S/C24H26N4O3/c1-16(29)28-9-8-23-21(15-28)20-14-17(2-7-22(20)26-23)24(30)25-18-3-5-19(6-4-18)27-10-12-31-13-11-27/h2-7,14,26H,8-13,15H2,1H3,(H,25,30) | | Definition date: | 2023-11-23 | | Last modified: | 2024-10-25 | | Release date: | 2024-10-30 | | Identifier: | 2-ethanoyl-~{N}-(4-morpholin-4-ylphenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide |
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 | | Y7F | | Name: | 2-methyl-~{N}-[[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]methyl]pyrazole-3-carboxamide | | Formula: | C16 H13 N5 O2 S2 | | SMILES: | Cn1nccc1C(=O)NCc2sc(cc2)c3onc(n3)c4sccc4 | | InChi: | InChI=1S/C16H13N5O2S2/c1-21-11(6-7-18-21)15(22)17-9-10-4-5-13(25-10)16-19-14(20-23-16)12-3-2-8-24-12/h2-8H,9H2,1H3,(H,17,22) | | Definition date: | 2023-11-23 | | Last modified: | 2024-10-25 | | Release date: | 2024-10-30 | | Identifier: | 2-methyl-~{N}-[[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]methyl]pyrazole-3-carboxamide |
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 | | W9R | | Name: | (1R,2S)-2-[[3,5-bis(chloranyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid | | Formula: | C14 H15 Cl2 N O3 | | SMILES: | OC(=O)[CH]1CCCC[CH]1C(=O)Nc2cc(Cl)cc(Cl)c2 | | InChi: | InChI=1S/C14H15Cl2NO3/c15-8-5-9(16)7-10(6-8)17-13(18)11-3-1-2-4-12(11)14(19)20/h5-7,11-12H,1-4H2,(H,17,18)(H,19,20)/t11-,12+/m0/s1 | | Definition date: | 2023-09-22 | | Last modified: | 2024-10-25 | | Release date: | 2024-10-30 | | Identifier: | (1~{R},2~{S})-2-[[3,5-bis(chloranyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid |
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 | | XUQ | | Name: | (1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol | | Formula: | C10 H20 O | | SMILES: | CC(C)C1CCC(C)CC1O | | InChi: | InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1 | | Synonyms: | L-menthol | | Definition date: | 2023-11-13 | | Last modified: | 2024-10-25 | | Release date: | 2024-10-30 | | Identifier: | (1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol |
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 | | XVT | | Name: | (2R)-2-methyl-1,3-thiazolidine | | Formula: | C4 H9 N S | | SMILES: | CC1NCCS1 | | InChi: | InChI=1S/C4H9NS/c1-4-5-2-3-6-4/h4-5H,2-3H2,1H3/t4-/m1/s1 | | Definition date: | 2023-11-14 | | Last modified: | 2024-10-25 | | Release date: | 2024-10-30 | | Identifier: | (2R)-2-methyl-1,3-thiazolidine |
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 | | XLQ | | Name: | 2-azanyl-4-(trifluoromethyl)-6-[[(1~{R},3~{S})-3-(trifluoromethyl)cyclohexyl]methyl]-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one | | Formula: | C15 H16 F6 N4 O | | SMILES: | Nc1nc2CN(C[CH]3CCC[CH](C3)C(F)(F)F)C(=O)c2c(n1)C(F)(F)F | | InChi: | InChI=1S/C15H16F6N4O/c16-14(17,18)8-3-1-2-7(4-8)5-25-6-9-10(12(25)26)11(15(19,20)21)24-13(22)23-9/h7-8H,1-6H2,(H2,22,23,24) | | Definition date: | 2023-11-03 | | Last modified: | 2024-10-25 | | Release date: | 2024-10-30 | | Identifier: | 2-azanyl-4-(trifluoromethyl)-6-[[(1~{R},3~{S})-3-(trifluoromethyl)cyclohexyl]methyl]-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one |
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 | | X79 | | Name: | (Prop-2-ynylthio)acetic acid | | Formula: | C5 H6 O2 S | | SMILES: | O=C(O)CSCC#C | | InChi: | InChI=1S/C5H6O2S/c1-2-3-8-4-5(6)7/h1H,3-4H2,(H,6,7) | | Definition date: | 2023-10-24 | | Last modified: | 2024-10-25 | | Release date: | 2024-10-30 | | Identifier: | [(prop-2-yn-1-yl)sulfanyl]acetic acid |
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 | | X7K | | Name: | 2-(Cyanomethylthio)acetic acid | | Formula: | C4 H5 N O2 S | | SMILES: | O=C(O)CSCC#N | | InChi: | InChI=1S/C4H5NO2S/c5-1-2-8-3-4(6)7/h2-3H2,(H,6,7) | | Definition date: | 2023-10-24 | | Last modified: | 2024-10-25 | | Release date: | 2024-10-30 | | Identifier: | [(cyanomethyl)sulfanyl]acetic acid |
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 | | X7Q | | Name: | (Allylthio)acetic acid | | Formula: | C5 H8 O2 S | | SMILES: | O=C(O)CSCC=C | | InChi: | InChI=1S/C5H8O2S/c1-2-3-8-4-5(6)7/h2H,1,3-4H2,(H,6,7) | | Definition date: | 2023-10-24 | | Last modified: | 2024-10-25 | | Release date: | 2024-10-30 | | Identifier: | [(prop-2-en-1-yl)sulfanyl]acetic acid |
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 | | XQ8 | | Name: | Geniposidic acid | | Formula: | C16 H22 O10 | | SMILES: | OC[CH]1O[CH](O[CH]2OC=C([CH]3CC=C(CO)[CH]23)C(O)=O)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1 | | Definition date: | 2023-11-08 | | Last modified: | 2024-10-25 | | Release date: | 2024-10-30 | | Identifier: | (1~{S},4~{a}~{S},7~{a}~{S})-7-(hydroxymethyl)-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-1,4~{a},5,7~{a}-tetrahydrocyclopenta[c]pyran-4-carboxylic acid |
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 | | XBN | | Name: | (2~{S})-2-(2-hexylhydrazinyl)-3-oxidanyl-propanoic acid | | Formula: | C9 H20 N2 O3 | | SMILES: | CCCCCCNN[CH](CO)C(O)=O | | InChi: | InChI=1S/C9H20N2O3/c1-2-3-4-5-6-10-11-8(7-12)9(13)14/h8,10-12H,2-7H2,1H3,(H,13,14)/t8-/m0/s1 | | Definition date: | 2023-10-27 | | Last modified: | 2024-10-25 | | Release date: | 2024-10-30 | | Identifier: | (2~{S})-2-(2-hexylhydrazinyl)-3-oxidanyl-propanoic acid |
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 | | A1AV8 | | Name: | N-(prop-2-en-1-yl)glycine | | Formula: | C5 H9 N O2 | | SMILES: | C=CCNCC(=O)O | | InChi: | InChI=1S/C5H9NO2/c1-2-3-6-4-5(7)8/h2,6H,1,3-4H2,(H,7,8) | | Synonyms: | N-allylglycine | | Definition date: | 2024-06-27 | | Last modified: | 2024-10-25 | | Release date: | 2024-10-30 | | Identifier: | N-(prop-2-en-1-yl)glycine |
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 | | A1AY8 | | Name: | (3S)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]-N-[(3M)-3-(3-oxo-2,3-dihydro-1H-isoindol-5-yl)phenyl]piperidine-3-carboxamide | | Formula: | C31 H34 N6 O3 | | SMILES: | CN1CCN(CC1)c1cc(ncc1)C(=O)N1CCCC(C1)C(=O)Nc1cc(ccc1)c1ccc2CNC(=O)c2c1 | | InChi: | InChI=1S/C31H34N6O3/c1-35-12-14-36(15-13-35)26-9-10-32-28(18-26)31(40)37-11-3-5-24(20-37)29(38)34-25-6-2-4-21(16-25)22-7-8-23-19-33-30(39)27(23)17-22/h2,4,6-10,16-18,24H,3,5,11-15,19-20H2,1H3,(H,33,39)(H,34,38)/t24-/m0/s1 | | Definition date: | 2024-07-11 | | Last modified: | 2024-10-25 | | Release date: | 2024-10-30 | | Identifier: | (3S)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]-N-[(3M)-3-(3-oxo-2,3-dihydro-1H-isoindol-5-yl)phenyl]piperidine-3-carboxamide |
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 | | A1BD4 | | Name: | allopurinol | | Formula: | C5 H4 N4 O | | SMILES: | O=C1NC=Nc2n[NH]cc12 | | InChi: | InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) | | Definition date: | 2024-10-22 | | Last modified: | 2024-10-25 | | Release date: | 2024-10-30 | | Identifier: | 2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one |
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 | | A1BDF | | Name: | (5R,8R)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[d]pyrimidine | | Formula: | C9 H11 N3 | | SMILES: | c1nc2CC3CCC(N3)c2cn1 | | InChi: | InChI=1S/C9H11N3/c1-2-8-7-4-10-5-11-9(7)3-6(1)12-8/h4-6,8,12H,1-3H2 | | Definition date: | 2024-10-15 | | Last modified: | 2024-10-25 | | Release date: | 2024-10-30 | | Identifier: | (5R,8R)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[d]pyrimidine |
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 | | A1BDO | | Name: | N-[2-(6-methylpyridin-3-yl)ethyl]aniline | | Formula: | C14 H16 N2 | | SMILES: | Cc1ccc(CCNc2ccccc2)cn1 | | InChi: | InChI=1S/C14H16N2/c1-12-7-8-13(11-16-12)9-10-15-14-5-3-2-4-6-14/h2-8,11,15H,9-10H2,1H3 | | Definition date: | 2024-10-15 | | Last modified: | 2024-10-25 | | Release date: | 2024-10-30 | | Identifier: | N-[2-(6-methylpyridin-3-yl)ethyl]aniline |
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 | | A1AHR | | Name: | (1r,4S)-4-(aminomethyl)-N-[(24S)-5-methyl-8,11,16,23-tetraoxo-7,10,15,22-tetraazatetracyclo[24.2.2.2~18,21~.1~2,6~]tritriaconta-1(28),2(33),3,5,18,20,26,29,31-nonaen-24-yl]cyclohexane-1-carboxamide | | Formula: | C38 H46 N6 O5 | | SMILES: | NCC1CCC(CC1)C(=O)NC1Cc2ccc(cc2)c2cc(NC(=O)CNC(=O)CCCNC(=O)Cc3ccc(cc3)NC1=O)c(C)cc2 | | InChi: | InChI=1S/C38H46N6O5/c1-24-4-11-30-21-32(24)43-36(47)23-41-34(45)3-2-18-40-35(46)20-26-9-16-31(17-10-26)42-38(49)33(19-25-5-12-28(30)13-6-25)44-37(48)29-14-7-27(22-39)8-15-29/h4-6,9-13,16-17,21,27,29,33H,2-3,7-8,14-15,18-20,22-23,39H2,1H3,(H,40,46)(H,41,45)(H,42,49)(H,43,47)(H,44,48)/t27-,29-,33-/m0/s1 | | Definition date: | 2024-03-11 | | Last modified: | 2024-10-25 | | Release date: | 2024-10-30 | | Identifier: | (1r,4S)-4-(aminomethyl)-N-[(24S)-5-methyl-8,11,16,23-tetraoxo-7,10,15,22-tetraazatetracyclo[24.2.2.2~18,21~.1~2,6~]tritriaconta-1(28),2(33),3,5,18,20,26,29,31-nonaen-24-yl]cyclohexane-1-carboxamide |
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 | | A1H9B | | Name: | (R)-2-(2-((4-methoxyphenyl)sulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(9-oxo-9H-fluorene-4-carboxamido)acetate | | Formula: | C32 H26 N2 O7 S | | SMILES: | COc1ccc(cc1)[S](=O)(=O)N2CCc3ccc(cc3C2)[CH](NC(=O)c4cccc5C(=O)c6ccccc6c45)C(O)=O | | InChi: | InChI=1S/C32H26N2O7S/c1-41-22-11-13-23(14-12-22)42(39,40)34-16-15-19-9-10-20(17-21(19)18-34)29(32(37)38)33-31(36)27-8-4-7-26-28(27)24-5-2-3-6-25(24)30(26)35/h2-14,17,29H,15-16,18H2,1H3,(H,33,36)(H,37,38)/t29-/m1/s1 | | Synonyms: | (2~{R})-2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1~{H}-isoquinolin-7-yl]-2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]ethanoic acid | | Definition date: | 2024-04-24 | | Last modified: | 2024-10-25 | | Release date: | 2024-10-30 | | Identifier: | (2~{R})-2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1~{H}-isoquinolin-7-yl]-2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]ethanoic acid |
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 | | A1H9C | | Name: | (R)-2-(3-(((4-methoxyphenyl)sulfonamido)methyl)phenyl)-2-(9-oxo-9H-fluorene-4-carboxamido)acetate | | Formula: | C30 H24 N2 O7 S | | SMILES: | COc1ccc(cc1)[S](=O)(=O)NCc2cccc(c2)[CH](NC(=O)c3cccc4C(=O)c5ccccc5c34)C(O)=O | | InChi: | InChI=1S/C30H24N2O7S/c1-39-20-12-14-21(15-13-20)40(37,38)31-17-18-6-4-7-19(16-18)27(30(35)36)32-29(34)25-11-5-10-24-26(25)22-8-2-3-9-23(22)28(24)33/h2-16,27,31H,17H2,1H3,(H,32,34)(H,35,36)/t27-/m1/s1 | | Synonyms: | (2~{R})-2-[3-[[(4-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]ethanoic acid | | Definition date: | 2024-04-24 | | Last modified: | 2024-10-25 | | Release date: | 2024-10-30 | | Identifier: | (2~{R})-2-[3-[[(4-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]ethanoic acid |
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 | | A1IEC | | Name: | N,2,3-etheno-2-aminopurine | | Formula: | C7 H5 N5 | | SMILES: | [nH]1cnc2cnc3nccn3c12 | | InChi: | InChI=1S/C7H5N5/c1-2-12-6-5(10-4-11-6)3-9-7(12)8-1/h1-4H,(H,10,11) | | Synonyms: | 1~{H}-imidazo[2,1-b]purine | | Definition date: | 2024-06-13 | | Last modified: | 2024-10-25 | | Release date: | 2024-10-30 | | Identifier: | 1~{H}-imidazo[2,1-b]purine |
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 | | A1L42 | | Name: | (1S)-2-{[{[(2R)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE | | Formula: | C40 H79 O10 P | | SMILES: | CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO)OC(=O)CCCCCCCCCCCCCCC | | InChi: | InChI=1S/C40H79O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46)/t37-,38+/m1/s1 | | Synonyms: | [(2~{S})-3-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-hexadecanoyloxy-propyl] (~{E})-octadec-9-enoate | | Definition date: | 2024-10-21 | | Last modified: | 2024-10-25 | | Release date: | 2024-10-30 | | Identifier: | [(2~{S})-3-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-hexadecanoyloxy-propyl] octadecanoate |
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 | | A1LXU | | Name: | 5-(2-oxidanylidenepropyl)-8-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrakis(oxidanyl)pentyl]-1,7-dihydropteridine-2,4,6-trione | | Formula: | C14 H20 N4 O8 | | SMILES: | CC(=O)CN1C(=O)CN(C[CH](O)[CH](O)[CH](O)CO)C2=C1C(=O)NC(=O)N2 | | InChi: | InChI=1S/C14H20N4O8/c1-6(20)2-18-9(23)4-17(3-7(21)11(24)8(22)5-19)12-10(18)13(25)16-14(26)15-12/h7-8,11,19,21-22,24H,2-5H2,1H3,(H2,15,16,25,26)/t7-,8+,11-/m0/s1 | | Definition date: | 2024-02-05 | | Last modified: | 2024-10-25 | | Release date: | 2024-10-30 | | Identifier: | 5-(2-oxidanylidenepropyl)-8-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrakis(oxidanyl)pentyl]-1,7-dihydropteridine-2,4,6-trione |
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 | | 7YO | | Name: | (2R)-5-oxidanylidenepyrrolidine-2-carboxylic acid | | Formula: | C5 H7 N O3 | | SMILES: | OC(=O)[CH]1CCC(=O)N1 | | InChi: | InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1 | | Definition date: | 2017-02-15 | | Last modified: | 2024-10-23 | | Release date: | 2018-07-11 | | Identifier: | (2~{R})-5-oxidanylidenepyrrolidine-2-carboxylic acid |
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 | | A1A7R | | Name: | 3-[(2S)-2-{[(2R,3S,3aR,5aS,6R,11bR,11cS)-10-hydroxy-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,4,5,6,7,11c-octahydro-1H-6,11b-(epiminoethano)-3,5a-methanonaphtho[2,1-g]indol-1-yl]oxy}-2,3-dihydro-1H-imidazol-4-yl]-L-alanine | | Formula: | C34 H43 N5 O5 | | SMILES: | O=C(O)C(N)CC=1NC(NC=1)ON1C(c2ccccc2)C2(C)CC34CCC2(OC)C1C14CCN(C)C3Cc2ccc(O)cc21 | | InChi: | InChI=1S/C34H43N5O5/c1-31-19-32-11-12-34(31,43-3)29(33(32)13-14-38(2)26(32)15-21-9-10-23(40)17-24(21)33)39(27(31)20-7-5-4-6-8-20)44-30-36-18-22(37-30)16-25(35)28(41)42/h4-10,17-18,25-27,29-30,36-37,40H,11-16,19,35H2,1-3H3,(H,41,42)/t25-,26+,27+,29-,30-,31-,32+,33-,34-/m0/s1 | | Definition date: | 2024-09-17 | | Last modified: | 2024-10-23 | | Release date: | 2024-09-25 | | Identifier: | 3-[(2S)-2-{[(2R,3S,3aR,5aS,6R,11bR,11cS)-10-hydroxy-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,4,5,6,7,11c-octahydro-1H-6,11b-(epiminoethano)-3,5a-methanonaphtho[2,1-g]indol-1-yl]oxy}-2,3-dihydro-1H-imidazol-4-yl]-L-alanine |
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 | | Z53 | | Name: | (6S,9aS)-6-[(2S)-butan-2-yl]-4,7-bis(oxidanylidene)-8-(phenanthren-9-ylmethyl)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide | | Formula: | C31 H35 F3 N4 O3 | | SMILES: | CC[CH](C)[CH]1N2[CH](CN(Cc3cc4ccccc4c5ccccc35)C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F | | InChi: | InChI=1S/C31H35F3N4O3/c1-3-20(2)28-29(40)36(18-22-17-21-9-4-5-10-23(21)25-12-7-6-11-24(22)25)19-26-37(16-13-27(39)38(26)28)30(41)35-15-8-14-31(32,33)34/h4-7,9-12,17,20,26,28H,3,8,13-16,18-19H2,1-2H3,(H,35,41)/t20-,26+,28-/m0/s1 | | Synonyms: | 2-(4-(3-tert-butyl-5-(3-thiazol-2-ylureido)-1H-pyrazol-1-yl)phenyl)acetic acid | | Definition date: | 2023-02-10 | | Last modified: | 2024-10-18 | | Release date: | 2024-10-23 | | Identifier: | (6~{S},9~{a}~{S})-6-[(2~{S})-butan-2-yl]-4,7-bis(oxidanylidene)-8-(phenanthren-9-ylmethyl)-~{N}-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide |
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