 | | KRN | | Name: | (4R)-4-hydroxy-4-(2-hydroxyphenyl)butanoic acid | | Formula: | C10 H12 O4 | | SMILES: | C(C(O)=O)CC(c1c(cccc1)O)O | | InChi: | InChI=1S/C10H12O4/c11-8-4-2-1-3-7(8)9(12)5-6-10(13)14/h1-4,9,11-12H,5-6H2,(H,13,14)/t9-/m1/s1 | | Definition date: | 2017-05-29 | | Last modified: | 2024-09-27 | | Release date: | 2022-12-28 | | Identifier: | (4R)-4-hydroxy-4-(2-hydroxyphenyl)butanoic acid |
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 | | KRT | | Name: | (~{E})-3-[3-(dihydroxyboranyl)phenyl]prop-2-enoic acid | | Formula: | C9 H9 B O4 | | SMILES: | OB(O)c1cccc(C=CC(O)=O)c1 | | InChi: | InChI=1S/C9H9BO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6,13-14H,(H,11,12)/b5-4+ | | Definition date: | 2019-06-19 | | Last modified: | 2024-09-27 | | Release date: | 2019-10-09 | | Identifier: | (~{E})-3-[3-(dihydroxyboranyl)phenyl]prop-2-enoic acid |
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 | | HIN | | Name: | (2S) N-ACETYL-L-ALANYL-ALPHAL-PHENYLALANYL-CHLOROETHYLKETONE | | Formula: | C16 H21 Cl N2 O3 | | SMILES: | ClCCC(=O)C(NC(=O)C(NC(=O)C)C)Cc1ccccc1 | | InChi: | InChI=1S/C16H21ClN2O3/c1-11(18-12(2)20)16(22)19-14(15(21)8-9-17)10-13-6-4-3-5-7-13/h3-7,11,14H,8-10H2,1-2H3,(H,18,20)(H,19,22)/t11-,14-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | N~2~-acetyl-N-[(1S)-1-benzyl-4-chloro-2-oxobutyl]-L-alaninamide |
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 | | KS0 | | Name: | 1-{4-[(4-fluorophenyl)methyl]piperazin-1-yl}propan-1-one | | Formula: | C14 H19 F N2 O | | SMILES: | CCC(=O)N1CCN(Cc2ccc(F)cc2)CC1 | | InChi: | InChI=1S/C14H19FN2O/c1-2-14(18)17-9-7-16(8-10-17)11-12-3-5-13(15)6-4-12/h3-6H,2,7-11H2,1H3 | | Definition date: | 2023-08-14 | | Last modified: | 2024-09-27 | | Release date: | 2023-11-08 | | Identifier: | 1-{4-[(4-fluorophenyl)methyl]piperazin-1-yl}propan-1-one |
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 | | HIP | | Name: | ND1-PHOSPHONOHISTIDINE | | Formula: | C6 H11 N3 O5 P | | SMILES: | O=P(O)(O)n1c(c[nH+]c1)CC(C(=O)O)N | | InChi: | InChI=1S/C6H10N3O5P/c7-5(6(10)11)1-4-2-8-3-9(4)15(12,13)14/h2-3,5H,1,7H2,(H,10,11)(H2,12,13,14)/p+1/t5-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | 3-(1-phosphono-1H-imidazol-3-ium-5-yl)-L-alanine |
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 | | HIQ | | Name: | 1-[1,2-DIHYDROXY-1-(HYDROXYMETHYL)ETHYL]-L-HISTIDINE | | Formula: | C9 H15 N3 O5 | | SMILES: | O=C(O)C(N)Cc1ncn(c1)C(O)(CO)CO | | InChi: | InChI=1S/C9H15N3O5/c10-7(8(15)16)1-6-2-12(5-11-6)9(17,3-13)4-14/h2,5,7,13-14,17H,1,3-4,10H2,(H,15,16)/t7-/m0/s1 | | Definition date: | 2006-05-27 | | Last modified: | 2024-09-27 | | Identifier: | 1-[1,2-dihydroxy-1-(hydroxymethyl)ethyl]-L-histidine |
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 | | HIW | | Name: | (2R,4S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(2-{[(Z)-iminomethyl]amino}ethyl)sulfanyl]-3,4-dihydro-2H-pyrrole-5-ca
rboxylic acid | | Formula: | C12 H19 N3 O5 S | | SMILES: | O=C(O)C1=NC(CC1SCCN[C@H]=N)C(C(O)=O)C(O)C | | InChi: | InChI=1S/C12H19N3O5S/c1-6(16)9(11(17)18)7-4-8(10(15-7)12(19)20)21-3-2-14-5-13/h5-9,16H,2-4H2,1H3,(H2,13,14)(H,17,18)(H,19,20)/t6-,7-,8+,9-/m1/s1 | | Synonyms: | Hydrolyzed Imipenem | | Definition date: | 2015-12-24 | | Last modified: | 2024-09-27 | | Release date: | 2016-05-11 | | Identifier: | (2R,4S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(2-{[(Z)-iminomethyl]amino}ethyl)sulfanyl]-3,4-dihydro-2H-pyrrole-5-carboxylic acid |
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 | | HIX | | Name: | 3-(1H-1,2,3-triazol-5-yl)-L-alanine | | Formula: | C5 H8 N4 O2 | | SMILES: | NC(C(O)=O)Cc1nnnc1 | | InChi: | InChI=1S/C5H8N4O2/c6-4(5(10)11)1-3-2-7-9-8-3/h2,4H,1,6H2,(H,10,11)(H,7,8,9)/t4-/m0/s1 | | Definition date: | 2015-05-26 | | Last modified: | 2024-09-27 | | Release date: | 2016-02-03 | | Identifier: | 3-(1H-1,2,3-triazol-5-yl)-L-alanine |
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 | | KS9 | | Name: | (phenylmethyl) N-[(3S,4S)-4-methyl-2-oxidanylidene-hexan-3-yl]carbamate | | Formula: | C15 H21 N O3 | | SMILES: | CC[CH](C)[CH](NC(=O)OCc1ccccc1)C(C)=O | | InChi: | InChI=1S/C15H21NO3/c1-4-11(2)14(12(3)17)16-15(18)19-10-13-8-6-5-7-9-13/h5-9,11,14H,4,10H2,1-3H3,(H,16,18)/t11-,14-/m0/s1 | | Synonyms: | benzyl ((3S,4R)-1-chloro-4-methyl-2-oxohexan-3-yl)carb (reacted form of) | | Definition date: | 2022-06-07 | | Last modified: | 2024-09-27 | | Release date: | 2023-06-14 | | Identifier: | (phenylmethyl) ~{N}-[(3~{S},4~{S})-4-methyl-2-oxidanylidene-hexan-3-yl]carbamate |
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 | | HJ2 | | Name: | (2R)-2-[(R)-{[(6S)-6-amino-6-carboxyhexanoyl]amino}(carboxy)methyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid | | Formula: | C15 H23 N3 O7 S | | SMILES: | O=C(O)C(N)CCCCC(=O)NC(C(=O)O)C1SCC(=C(N1)C(=O)O)C | | InChi: | InChI=1S/C15H23N3O7S/c1-7-6-26-12(18-10(7)14(22)23)11(15(24)25)17-9(19)5-3-2-4-8(16)13(20)21/h8,11-12,18H,2-6,16H2,1H3,(H,17,19)(H,20,21)(H,22,23)(H,24,25)/t8-,11-,12+/m0/s1 | | Definition date: | 2007-12-14 | | Last modified: | 2024-09-27 | | Identifier: | (2R)-2-[(R)-{[(6S)-6-amino-6-carboxyhexanoyl]amino}(carboxy)methyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
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 | | HJ3 | | Name: | (2R,4S)-2-[(1R)-1-{[(6S)-6-amino-6-carboxyhexanoyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid | | Formula: | C15 H25 N3 O6 S | | SMILES: | O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)CCCCC(C(=O)O)N | | InChi: | InChI=1S/C15H25N3O6S/c1-15(2)11(14(23)24)18-12(25-15)9(7-19)17-10(20)6-4-3-5-8(16)13(21)22/h7-9,11-12,18H,3-6,16H2,1-2H3,(H,17,20)(H,21,22)(H,23,24)/t8-,9+,11-,12+/m0/s1 | | Definition date: | 2007-12-18 | | Last modified: | 2024-09-27 | | Identifier: | (2R,4S)-2-[(1R)-1-{[(6S)-6-amino-6-carboxyhexanoyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
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 | | HJ6 | | Name: | 3-[3-[[2-[5-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]furan-2-yl]-5-(methylcarbamoyl)benzimidazol-1-yl]methyl]azetidin-1-yl]sulfonylbenzenesulfonic acid | | Formula: | C29 H29 N7 O9 S2 | | SMILES: | CNC(=O)c1ccc2n(CC3CN(C3)[S](=O)(=O)c4cccc(c4)[S](O)(=O)=O)c(nc2c1)c5oc(Cn6nc(C)c(c6C)[N+]([O-])=O)cc5 | | InChi: | InChI=1S/C29H29N7O9S2/c1-17-27(36(38)39)18(2)35(32-17)16-21-8-10-26(45-21)28-31-24-11-20(29(37)30-3)7-9-25(24)34(28)15-19-13-33(14-19)46(40,41)22-5-4-6-23(12-22)47(42,43)44/h4-12,19H,13-16H2,1-3H3,(H,30,37)(H,42,43,44) | | Definition date: | 2022-05-26 | | Last modified: | 2024-09-27 | | Release date: | 2023-09-27 | | Identifier: | 3-[3-[[2-[5-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]furan-2-yl]-5-(methylcarbamoyl)benzimidazol-1-yl]methyl]azetidin-1-yl]sulfonylbenzenesulfonic acid |
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 | | KSI | | Name: | 1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethan-1-one | | Formula: | C17 H25 Cl N2 O | | SMILES: | CC(C)CC1CN(CCN1Cc1cc(Cl)ccc1)C(C)=O | | InChi: | InChI=1S/C17H25ClN2O/c1-13(2)9-17-12-19(14(3)21)7-8-20(17)11-15-5-4-6-16(18)10-15/h4-6,10,13,17H,7-9,11-12H2,1-3H3/t17-/m0/s1 | | Definition date: | 2023-08-14 | | Last modified: | 2024-09-27 | | Release date: | 2023-11-08 | | Identifier: | 1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethan-1-one |
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 | | HJ9 | | Name: | [4-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methanoyl-5-methoxy-phenyl]boronic acid | | Formula: | C23 H21 B N4 O5 | | SMILES: | COc1cc(B(O)O)c(C=O)cc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C | | InChi: | InChI=1S/C23H21BN4O5/c1-28(2)23(30)15-4-13(8-25-9-15)14-5-18-19(11-27-22(18)26-10-14)17-6-16(12-29)20(24(31)32)7-21(17)33-3/h4-12,31-32H,1-3H3,(H,26,27) | | Definition date: | 2021-01-13 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-09 | | Identifier: | [4-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-methanoyl-5-methoxy-phenyl]boronic acid |
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 | | HJA | | Name: | (2S)-3-amino-2-{[(4-cyclohexylbutoxy)carbonyl]amino}propanethioic S-acid | | Formula: | C14 H26 N2 O3 S | | SMILES: | NCC(C(=O)S)NC(OCCCCC1CCCCC1)=O | | InChi: | InChI=1S/C14H26N2O3S/c15-10-12(13(17)20)16-14(18)19-9-5-4-8-11-6-2-1-3-7-11/h11-12H,1-10,15H2,(H,16,18)(H,17,20)/t12-/m0/s1 | | Definition date: | 2018-07-03 | | Last modified: | 2024-09-27 | | Release date: | 2018-09-26 | | Identifier: | (2S)-3-amino-2-{[(4-cyclohexylbutoxy)carbonyl]amino}propanethioic S-acid |
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 | | KST | | Name: | N~6~-(5-CARBOXY-3-THIENYL)-L-LYSINE | | Formula: | C11 H16 N2 O4 S | | SMILES: | O=C(O)C(N)CCCCNc1cc(sc1)C(=O)O | | InChi: | InChI=1S/C11H16N2O4S/c12-8(10(14)15)3-1-2-4-13-7-5-9(11(16)17)18-6-7/h5-6,8,13H,1-4,12H2,(H,14,15)(H,16,17)/t8-/m0/s1 | | Definition date: | 2007-06-12 | | Last modified: | 2024-09-27 | | Identifier: | N~6~-(5-carboxythiophen-3-yl)-L-lysine |
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 | | KSU | | Name: | 1-phenylpyrrolidine-2,5-dione | | Formula: | C10 H9 N O2 | | SMILES: | O=C1CCC(=O)N1c2ccccc2 | | InChi: | InChI=1S/C10H9NO2/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8/h1-5H,6-7H2 | | Synonyms: | N-Phenylmaleimide (reacted form of) | | Definition date: | 2022-06-07 | | Last modified: | 2024-09-27 | | Release date: | 2023-06-14 | | Identifier: | 1-phenylpyrrolidine-2,5-dione |
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 | | KT6 | | Name: | 4,5-bis(chloranyl)-N-(2-hydroxyethyl)-2-sulfanyl-benzamide | | Formula: | C9 H9 Cl2 N O2 S | | SMILES: | OCCNC(=O)c1cc(Cl)c(Cl)cc1S | | InChi: | InChI=1S/C9H9Cl2NO2S/c10-6-3-5(8(15)4-7(6)11)9(14)12-1-2-13/h3-4,13,15H,1-2H2,(H,12,14) | | Synonyms: | 5,6-Dichloro-2-(2-hydroxyethyl)-1,2-benzisothiazol-3-one (reacted form of) | | Definition date: | 2022-06-07 | | Last modified: | 2024-09-27 | | Release date: | 2023-06-14 | | Identifier: | 4,5-bis(chloranyl)-~{N}-(2-hydroxyethyl)-2-sulfanyl-benzamide |
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 | | HK2 | | Name: | (1~{S},3~{S},4~{R},6~{R})-2,3,4,6-tetrakis(oxidanyl)-5-[[4-[3-(4-phenylphenoxy)propyl]-1,2,3-triazol-1-yl]methyl]cyclohexan-1-olate | | Formula: | C24 H28 N3 O6 | | SMILES: | O[CH]1[CH](O)[CH]([O-])[CH](O)[CH](Cn2cc(CCCOc3ccc(cc3)c4ccccc4)nn2)[CH]1O | | InChi: | InChI=1S/C24H28N3O6/c28-20-19(21(29)23(31)24(32)22(20)30)14-27-13-17(25-26-27)7-4-12-33-18-10-8-16(9-11-18)15-5-2-1-3-6-15/h1-3,5-6,8-11,13,19-24,28-30,32H,4,7,12,14H2/q-1/t19-,20-,21-,22+,23+,24-/m1/s1 | | Definition date: | 2018-12-12 | | Last modified: | 2024-09-27 | | Release date: | 2019-03-27 | | Identifier: | (1~{S},3~{S},4~{R},6~{R})-2,3,4,6-tetrakis(oxidanyl)-5-[[4-[3-(4-phenylphenoxy)propyl]-1,2,3-triazol-1-yl]methyl]cyclohexan-1-olate |
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 | | HKH | | Name: | ~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{S},6~{a}~{S})-6-fluoranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-thiophen-2-yl-benzamide | | Formula: | C23 H27 F N2 O4 S | | SMILES: | CC(C)C[CH](NC(=O)c1ccc(cc1)c2sccc2)C(=O)N3C[CH](F)[CH]4OC[CH](O)[CH]34 | | InChi: | InChI=1S/C23H27FN2O4S/c1-13(2)10-17(23(29)26-11-16(24)21-20(26)18(27)12-30-21)25-22(28)15-7-5-14(6-8-15)19-4-3-9-31-19/h3-9,13,16-18,20-21,27H,10-12H2,1-2H3,(H,25,28)/t16-,17-,18-,20+,21+/m0/s1 | | Definition date: | 2019-02-01 | | Last modified: | 2024-09-27 | | Release date: | 2020-02-19 | | Identifier: | ~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{S},6~{a}~{S})-6-fluoranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-thiophen-2-yl-benzamide |
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 | | HKI | | Name: | N-(4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)butanamide | | Formula: | C30 H31 Cl N6 O3 | | SMILES: | O=C(Nc4cc1c(ncc(C#N)c1Nc3ccc(OCc2ncccc2)c(Cl)c3)cc4OCC)CCCN(C)C | | InChi: | InChI=1S/C30H31ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-6,8,10-12,14-16,18H,4,7,9,13,19H2,1-3H3,(H,34,35)(H,36,38) | | Synonyms: | Neratinib (HKI-272), bound form | | Definition date: | 2012-12-14 | | Last modified: | 2024-09-27 | | Release date: | 2013-01-11 | | Identifier: | N-(4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)butanamide |
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 | | HKW | | Name: | 6-[3,3-dimethyl-2-[(1~{E},3~{E},5~{E})-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]indol-1-ium-1-yl]-~{N}-[[1-[[(1~{S},2~{R},3~{R},4~{S},6~{S})-2,3,4,6-tetrakis(oxidanyl)cyclohexyl]methyl]-1,2,3-triazol-4-yl]methyl]hexanamide | | Formula: | C42 H55 N6 O5 | | SMILES: | CN1c2ccccc2C(C)(C)C1=CC=CC=CC3=[N+](CCCCCC(=O)NCc4cn(C[CH]5[CH](O)C[CH](O)[CH](O)[CH]5O)nn4)c6ccccc6C3(C)C | | InChi: | InChI=1S/C42H54N6O5/c1-41(2)30-16-11-13-18-32(30)46(5)36(41)20-8-6-9-21-37-42(3,4)31-17-12-14-19-33(31)48(37)23-15-7-10-22-38(51)43-25-28-26-47(45-44-28)27-29-34(49)24-35(50)40(53)39(29)52/h6,8-9,11-14,16-21,26,29,34-35,39-40,49-50,52-53H,7,10,15,22-25,27H2,1-5H3/p+1/t29-,34-,35-,39+,40+/m0/s1 | | Definition date: | 2018-12-13 | | Last modified: | 2024-09-27 | | Release date: | 2019-03-27 | | Identifier: | 6-[3,3-dimethyl-2-[(1~{E},3~{E},5~{E})-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]indol-1-ium-1-yl]-~{N}-[[1-[[(1~{S},2~{R},3~{R},4~{S},6~{S})-2,3,4,6-tetrakis(oxidanyl)cyclohexyl]methyl]-1,2,3-triazol-4-yl]methyl]hexanamide |
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 | | HL2 | | Name: | (2S,3R)-2-amino-3-hydroxy-4-methylpentanoic acid | | Formula: | C6 H13 N O3 | | SMILES: | O=C(O)C(N)C(O)C(C)C | | InChi: | InChI=1S/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t4-,5+/m0/s1 | | Synonyms: | BETA-HYDROXYLEUCINE | | Definition date: | 2010-07-12 | | Last modified: | 2024-09-27 | | Identifier: | (2S,3R)-2-amino-3-hydroxy-4-methylpentanoic acid (non-preferred name) |
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 | | HLB | | Name: | 5-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]indol-1-ium-1-yl]-~{N}-[8-[[(1~{R},2~{S},3~{S},4~{S},5~{R})-2,3,4,5-tetrakis(oxidanyl)cyclohexyl]amino]octyl]pentanamide | | Formula: | C45 H65 N4 O5 | | SMILES: | CN1c2ccccc2C(C)(C)C1=CC=CC=CC3=[N+](CCCCC(=O)NCCCCCCCCN[CH]4C[CH](O)[CH](O)[CH](O)[CH]4O)c5ccccc5C3(C)C | | InChi: | InChI=1S/C45H64N4O5/c1-44(2)32-21-13-15-23-35(32)48(5)38(44)25-11-10-12-26-39-45(3,4)33-22-14-16-24-36(33)49(39)30-20-17-27-40(51)47-29-19-9-7-6-8-18-28-46-34-31-37(50)42(53)43(54)41(34)52/h10-16,21-26,34,37,41-43,46,50,52-54H,6-9,17-20,27-31H2,1-5H3/p+1/t34-,37-,41+,42+,43+/m1/s1 | | Definition date: | 2018-12-13 | | Last modified: | 2024-09-27 | | Release date: | 2019-06-05 | | Identifier: | 5-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]indol-1-ium-1-yl]-~{N}-[8-[[(1~{R},2~{S},3~{S},4~{S},5~{R})-2,3,4,5-tetrakis(oxidanyl)cyclohexyl]amino]octyl]pentanamide |
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 | | KUL | | Name: | 1-(2-fluoranyl-5-methylsulfonyl-phenyl)pyrrolidine-2,5-dione | | Formula: | C11 H10 F N O4 S | | SMILES: | C[S](=O)(=O)c1ccc(F)c(c1)N2C(=O)CCC2=O | | InChi: | InChI=1S/C11H10FNO4S/c1-18(16,17)7-2-3-8(12)9(6-7)13-10(14)4-5-11(13)15/h2-3,6H,4-5H2,1H3 | | Synonyms: | 1-(2-Fluoro-5-methylsulfonylphenyl)pyrrole-2,5-dione (reacted form of) | | Definition date: | 2022-06-07 | | Last modified: | 2024-09-27 | | Release date: | 2023-06-14 | | Identifier: | 1-(2-fluoranyl-5-methylsulfonyl-phenyl)pyrrolidine-2,5-dione |
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