 | | ZBR | | Name: | 1,3,5-tris(bromomethyl)benzene | | Formula: | C9 H9 Br3 | | SMILES: | BrCc1cc(cc(c1)CBr)CBr | | InChi: | InChI=1S/C9H9Br3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H,4-6H2 | | Definition date: | 2011-02-16 | | Last modified: | 2024-09-27 | | Identifier: | 1,3,5-tris(bromomethyl)benzene |
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 | | R3W | | Name: | chloroacetic acid | | Formula: | C2 H3 Cl O2 | | SMILES: | ClCC(=O)O | | InChi: | InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5) | | Definition date: | 2011-03-22 | | Last modified: | 2024-09-27 | | Identifier: | chloroacetic acid |
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 | | TIS | | Name: | O-(1,1-dihydroxyethyl)-L-serine | | Formula: | C5 H11 N O5 | | SMILES: | O=C(O)C(N)COC(O)(O)C | | InChi: | InChI=1S/C5H11NO5/c1-5(9,10)11-2-3(6)4(7)8/h3,9-10H,2,6H2,1H3,(H,7,8)/t3-/m0/s1 | | Definition date: | 2009-01-28 | | Last modified: | 2024-09-27 | | Identifier: | O-(1,1-dihydroxyethyl)-L-serine |
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 | | SAR | | Name: | SARCOSINE | | Formula: | C3 H7 N O2 | | SMILES: | O=C(O)CNC | | InChi: | InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | N-methylglycine |
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 | | T43 | | Name: | 2,2,2-trifluoro-N-{(2S)-1-[(1R,2S,5S)-2-({(2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamothioyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}acetamide | | Formula: | C30 H35 F4 N5 O4 S2 | | SMILES: | FC(F)(F)C(=O)NC(C(=O)N1CC2C(C1C(=S)NC(CC1CCNC1=O)C(=O)c1nc3c(F)cccc3s1)C2(C)C)C(C)(C)C | | InChi: | InChI=1S/C30H35F4N5O4S2/c1-28(2,3)22(38-27(43)30(32,33)34)26(42)39-12-14-18(29(14,4)5)20(39)24(44)36-16(11-13-9-10-35-23(13)41)21(40)25-37-19-15(31)7-6-8-17(19)45-25/h6-8,13-14,16,18,20,22H,9-12H2,1-5H3,(H,35,41)(H,36,44)(H,38,43)/t13-,14-,16-,18-,20-,22+/m0/s1 | | Definition date: | 2022-07-18 | | Last modified: | 2024-09-27 | | Release date: | 2022-08-24 | | Identifier: | 2,2,2-trifluoro-N-{(2S)-1-[(1R,2S,5S)-2-({(2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamothioyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}acetamide |
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 | | T44 | | Name: | 3,5,3',5'-TETRAIODO-L-THYRONINE | | Formula: | C15 H11 I4 N O4 | | SMILES: | O=C(O)C(N)Cc2cc(I)c(Oc1cc(I)c(O)c(I)c1)c(I)c2 | | InChi: | InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine |
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 | | WD3 | | Name: | 3-[2-[[5-chloranyl-2-[(3-fluorophenyl)methylamino]phenyl]methyl]-4-oxidanylidene-3~{H}-quinazolin-7-yl]prop-2-enoic acid | | Formula: | C25 H19 Cl F N3 O3 | | SMILES: | OC(=O)C=Cc1ccc2C(=O)NC(=Nc2c1)Cc3cc(Cl)ccc3NCc4cccc(F)c4 | | InChi: | InChI=1S/C25H19ClFN3O3/c26-18-6-8-21(28-14-16-2-1-3-19(27)10-16)17(12-18)13-23-29-22-11-15(5-9-24(31)32)4-7-20(22)25(33)30-23/h1-12,28H,13-14H2,(H,31,32)(H,29,30,33)/b9-5+ | | Definition date: | 2023-09-29 | | Last modified: | 2024-09-27 | | Release date: | 2024-10-02 | | Identifier: | 3-[2-[[5-chloranyl-2-[(3-fluorophenyl)methylamino]phenyl]methyl]-4-oxidanylidene-3~{H}-quinazolin-7-yl]prop-2-enoic acid |
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 | | RW8 | | Name: | methyl 4-(2,3-dihydroindol-1-yl)-4-oxidanylidene-butanoate | | Formula: | C13 H15 N O3 | | SMILES: | COC(=O)CCC(=O)N1CCc2ccccc12 | | InChi: | InChI=1S/C13H15NO3/c1-17-13(16)7-6-12(15)14-9-8-10-4-2-3-5-11(10)14/h2-5H,6-9H2,1H3 | | Definition date: | 2020-10-27 | | Last modified: | 2024-09-27 | | Release date: | 2021-08-04 | | Identifier: | methyl 4-(2,3-dihydroindol-1-yl)-4-oxidanylidene-butanoate |
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 | | TXH | | Name: | ~{tert}-butyl ~{N}-[(2~{S})-3-(1~{H}-indol-3-yl)-1-(2-methanoylhydrazinyl)-1-oxidanylidene-propan-2-yl]carbamate | | Formula: | C17 H22 N4 O4 | | SMILES: | CC(C)(C)OC(=O)N[CH](Cc1c[nH]c2ccccc12)C(=O)NNC=O | | InChi: | InChI=1S/C17H22N4O4/c1-17(2,3)25-16(24)20-14(15(23)21-19-10-22)8-11-9-18-13-7-5-4-6-12(11)13/h4-7,9-10,14,18H,8H2,1-3H3,(H,19,22)(H,20,24)(H,21,23)/t14-/m0/s1 | | Definition date: | 2023-01-13 | | Last modified: | 2024-09-27 | | Release date: | 2023-01-25 | | Identifier: | ~{tert}-butyl ~{N}-[(2~{S})-3-(1~{H}-indol-3-yl)-1-(2-methanoylhydrazinyl)-1-oxidanylidene-propan-2-yl]carbamate |
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 | | TXI | | Name: | (2R)-N-(4-chloro-3-oxobutyl)-2,4-dihydroxy-3,3-dimethylbutanamide | | Formula: | C10 H18 Cl N O4 | | SMILES: | O=C(NCCC(=O)CCl)C(O)C(C)(C)CO | | InChi: | InChI=1S/C10H18ClNO4/c1-10(2,6-13)8(15)9(16)12-4-3-7(14)5-11/h8,13,15H,3-6H2,1-2H3,(H,12,16)/t8-/m0/s1 | | Definition date: | 2011-09-06 | | Last modified: | 2024-09-27 | | Identifier: | (2R)-N-(4-chloro-3-oxobutyl)-2,4-dihydroxy-3,3-dimethylbutanamide |
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 | | ZBZ | | Name: | S-(phenylcarbonyl)-L-cysteine | | Formula: | C10 H11 N O3 S | | SMILES: | O=C(O)C(N)CSC(=O)c1ccccc1 | | InChi: | InChI=1S/C10H11NO3S/c11-8(9(12)13)6-15-10(14)7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,12,13)/t8-/m0/s1 | | Definition date: | 2010-02-09 | | Last modified: | 2024-09-27 | | Identifier: | S-benzoyl-L-cysteine |
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 | | V3T | | Name: | 4-methanoyl-~{N}-[(1-methylimidazol-2-yl)methyl]benzamide | | Formula: | C13 H13 N3 O2 | | SMILES: | Cn1ccnc1CNC(=O)c2ccc(C=O)cc2 | | InChi: | InChI=1S/C13H13N3O2/c1-16-7-6-14-12(16)8-15-13(18)11-4-2-10(9-17)3-5-11/h2-7,9H,8H2,1H3,(H,15,18) | | Definition date: | 2021-04-09 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-09 | | Identifier: | 4-methanoyl-~{N}-[(1-methylimidazol-2-yl)methyl]benzamide |
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 | | T47 | | Name: | 1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}ethan-1-one | | Formula: | C13 H17 Cl N2 O | | SMILES: | N1(CCN(C(C)=O)CC1)Cc2cccc(c2)Cl | | InChi: | InChI=1S/C13H17ClN2O/c1-11(17)16-7-5-15(6-8-16)10-12-3-2-4-13(14)9-12/h2-4,9H,5-8,10H2,1H3 | | Definition date: | 2020-03-16 | | Last modified: | 2024-09-27 | | Release date: | 2020-03-25 | | Identifier: | 1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}ethan-1-one |
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 | | UQ0 | | Name: | 2,3-DIMETHOXY-5-METHYL-1,4-BENZOQUINONE | | Formula: | C9 H10 O4 | | SMILES: | O=C1C=C(C(=O)C(OC)=C1OC)C | | InChi: | InChI=1S/C9H10O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4H,1-3H3 | | Definition date: | 2011-11-26 | | Last modified: | 2024-09-27 | | Release date: | 2023-11-08 | | Identifier: | 2,3-dimethoxy-5-methylcyclohexa-2,5-diene-1,4-dione |
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 | | HOM | | Name: | 7-HYDROXY-4-METHYL-3-(2-HYDROXY-ETHYL)COUMARIN | | Formula: | C12 H12 O4 | | SMILES: | O=C2Oc1cc(O)ccc1C(=C2CCO)C | | InChi: | InChI=1S/C12H12O4/c1-7-9-3-2-8(14)6-11(9)16-12(15)10(7)4-5-13/h2-3,6,13-14H,4-5H2,1H3 | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | 7-hydroxy-3-(2-hydroxyethyl)-4-methyl-2H-chromen-2-one |
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 | | ZU0 | | Name: | O-tert-butyl-L-threonine | | Formula: | C8 H17 N O3 | | SMILES: | O=C(O)C(N)C(OC(C)(C)C)C | | InChi: | InChI=1S/C8H17NO3/c1-5(6(9)7(10)11)12-8(2,3)4/h5-6H,9H2,1-4H3,(H,10,11)/t5-,6+/m1/s1 | | Definition date: | 2008-12-10 | | Last modified: | 2024-09-27 | | Identifier: | O-tert-butyl-L-threonine |
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 | | UQ1 | | Name: | UBIQUINONE-1 | | Formula: | C14 H18 O4 | | SMILES: | O=C1C(=C(C(=O)C(OC)=C1OC)C)CC=C(/C)C | | InChi: | InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3 | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | 2,3-dimethoxy-5-methyl-6-(3-methylbut-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione |
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 | | ZU3 | | Name: | N-[(benzyloxy)carbonyl]-3-[(2,2-dimethylpropanoyl)amino]-L-alanyl-N-[(1R)-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}pentyl]-L-leucinamide | | Formula: | C32 H49 N5 O7 | | SMILES: | O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(CC2C(=O)NCC2)CCC(=O)C)CC(C)C)CNC(=O)C(C)(C)C | | InChi: | InChI=1S/C32H49N5O7/c1-20(2)16-25(28(40)35-24(13-12-21(3)38)17-23-14-15-33-27(23)39)36-29(41)26(18-34-30(42)32(4,5)6)37-31(43)44-19-22-10-8-7-9-11-22/h7-11,20,23-26H,12-19H2,1-6H3,(H,33,39)(H,34,42)(H,35,40)(H,36,41)(H,37,43)/t23-,24+,25-,26-/m0/s1 | | Synonyms: | TG-0204998 | | Definition date: | 2008-10-30 | | Last modified: | 2024-09-27 | | Identifier: | N-[(benzyloxy)carbonyl]-3-[(2,2-dimethylpropanoyl)amino]-L-alanyl-N-{(2R)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hexan-2-yl}-L-leucinamide |
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 | | HOO | | Name: | (2~{S})-2-azanyl-3-[2,5-bis(oxidanylidene)imidazol-4-yl]propanoic acid | | Formula: | C6 H7 N3 O4 | | SMILES: | N[CH](CC1=NC(=O)NC1=O)C(O)=O | | InChi: | InChI=1S/C6H7N3O4/c7-2(5(11)12)1-3-4(10)9-6(13)8-3/h2H,1,7H2,(H,11,12)(H,9,10,13)/t2-/m0/s1 | | Definition date: | 2018-06-07 | | Last modified: | 2024-09-27 | | Release date: | 2019-02-27 | | Identifier: | (2~{S})-2-azanyl-3-[2,5-bis(oxidanylidene)imidazol-4-yl]propanoic acid |
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 | | UCI | | Name: | (3R,5S)-1-(ethanesulfonyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide (bound form) | | Formula: | C21 H23 F3 N2 O4 S | | SMILES: | O=S(=O)(CC)N1CC(CC(C1)C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc1 | | InChi: | InChI=1S/C21H23F3N2O4S/c1-2-31(28,29)26-13-16(15-6-4-3-5-7-15)12-17(14-26)20(27)25-18-8-10-19(11-9-18)30-21(22,23)24/h3-11,16-17H,2,12-14H2,1H3,(H,25,27)/t16-,17-/m1/s1 | | Definition date: | 2022-08-16 | | Last modified: | 2024-09-27 | | Release date: | 2023-05-10 | | Identifier: | (3R,5S)-1-(ethanesulfonyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide |
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 | | XLX | | Name: | 4,4'-(ethylenediimino)bis[4-oxobutyrate] | | Formula: | C11 H18 N2 O6 | | SMILES: | O=C(NCCNC(=O)CCC(=O)O)CCCC(=O)O | | InChi: | InChI=1S/C11H18N2O6/c14-8(2-1-3-10(16)17)12-6-7-13-9(15)4-5-11(18)19/h1-7H2,(H,12,14)(H,13,15)(H,16,17)(H,18,19) | | Synonyms: | 1,2-bis(maleimido)ethane, hydrolyzed open form | | Definition date: | 2012-08-06 | | Last modified: | 2024-09-27 | | Identifier: | 5-({2-[(3-carboxypropanoyl)amino]ethyl}amino)-5-oxopentanoic acid |
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 | | VXT | | Name: | 2-(hydroxymethyl)-1-[6-[4-[[3-[[3-[6-[(2~{S},3~{R},4~{S})-2-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidin-1-yl]hexyl]-1,2,3-triazol-4-yl]methoxy]-2,2-bis[[1-[6-[2-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidin-1-yl]hexyl]-1,2,3-triazol-4-yl]methoxymethyl]propoxy]methyl]-1,2,3-triazol-1-yl]hexyl]pyrrolidine-3,4-diol | | Formula: | C61 H108 N16 O16 | | SMILES: | OCC1C(O)C(O)CN1CCCCCCn2cc(COCC(COCc3cn(CCCCCCN4CC(O)C(O)C4CO)nn3)(COCc5cn(CCCCCCN6CC(O)C(O)C6CO)nn5)COCc7cnnn7CCCCCCN8C[CH](O)[CH](O)[CH]8CO)nn2 | | InChi: | InChI=1S/C61H108N16O16/c78-33-49-57(86)53(82)29-70(49)17-9-1-5-13-21-74-26-45(63-67-74)37-90-41-61(42-91-38-46-27-75(68-64-46)22-14-6-2-10-18-71-30-54(83)58(87)50(71)34-79,43-92-39-47-28-76(69-65-47)23-15-7-3-11-19-72-31-55(84)59(88)51(72)35-80)44-93-40-48-25-62-66-77(48)24-16-8-4-12-20-73-32-56(85)60(89)52(73)36-81/h25-28,49-60,78-89H,1-24,29-44H2/t49?,50?,51?,52-,53?,54?,55?,56-,57?,58?,59?,60+,61?/m0/s1 | | Definition date: | 2023-09-20 | | Last modified: | 2024-09-27 | | Release date: | 2024-10-02 | | Identifier: | 2-(hydroxymethyl)-1-[6-[4-[[3-[[3-[6-[(2~{S},3~{R},4~{S})-2-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidin-1-yl]hexyl]-1,2,3-triazol-4-yl]methoxy]-2,2-bis[[1-[6-[2-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidin-1-yl]hexyl]-1,2,3-triazol-4-yl]methoxymethyl]propoxy]methyl]-1,2,3-triazol-1-yl]hexyl]pyrrolidine-3,4-diol |
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 | | V3W | | Name: | 4-(4-methoxypiperidin-1-yl)carbonylbenzaldehyde | | Formula: | C14 H17 N O3 | | SMILES: | COC1CCN(CC1)C(=O)c2ccc(C=O)cc2 | | InChi: | InChI=1S/C14H17NO3/c1-18-13-6-8-15(9-7-13)14(17)12-4-2-11(10-16)3-5-12/h2-5,10,13H,6-9H2,1H3 | | Definition date: | 2021-04-09 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-09 | | Identifier: | 4-(4-methoxypiperidin-1-yl)carbonylbenzaldehyde |
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 | | X8F | | Name: | methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6S)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate | | Formula: | C24 H41 F N4 O6 | | SMILES: | CNC(=O)C(O)C(CCC(C)F)NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)OC)C(C)(C)C | | InChi: | InChI=1S/C24H41FN4O6/c1-13(25)10-11-16(18(30)21(32)26-5)27-20(31)17-15-9-7-8-14(15)12-29(17)22(33)19(24(2,3)4)28-23(34)35-6/h13-19,30H,7-12H2,1-6H3,(H,26,32)(H,27,31)(H,28,34)/t13-,14-,15-,16-,17-,18+,19+/m0/s1 | | Definition date: | 2023-10-24 | | Last modified: | 2024-09-27 | | Release date: | 2024-03-06 | | Identifier: | methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6S)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate (non-preferred name) |
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 | | SQ3 | | Name: | (1R,2S,5S)-3-[(2,4-dichlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide | | Formula: | C23 H29 Cl2 N3 O5 | | SMILES: | CC1(C)C2C(C(=O)NC(CC3CCNC3=O)CO)N(CC21)C(=O)COc1ccc(Cl)cc1Cl | | InChi: | InChI=1S/C23H29Cl2N3O5/c1-23(2)15-9-28(18(30)11-33-17-4-3-13(24)8-16(17)25)20(19(15)23)22(32)27-14(10-29)7-12-5-6-26-21(12)31/h3-4,8,12,14-15,19-20,29H,5-7,9-11H2,1-2H3,(H,26,31)(H,27,32)/t12-,14-,15-,19-,20-/m0/s1 | | Definition date: | 2023-08-28 | | Last modified: | 2024-09-27 | | Release date: | 2024-08-28 | | Identifier: | (1R,2S,5S)-3-[(2,4-dichlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
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