 | | OAS | | Name: | O-ACETYLSERINE | | Formula: | C5 H9 N O4 | | SMILES: | O=C(OCC(N)C(=O)O)C | | InChi: | InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1 | | Definition date: | 2000-02-01 | | Last modified: | 2024-09-27 | | Identifier: | O-acetyl-L-serine |
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 | | UEG | | Name: | 4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol | | Formula: | C8 H11 N O3 | | SMILES: | Oc1c(c(cnc1C)CO)CO | | InChi: | InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 | | Definition date: | 2013-09-12 | | Last modified: | 2024-09-27 | | Release date: | 2014-03-19 | | Identifier: | 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol |
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 | | ZFI | | Name: | N-[2-(methanesulfonyl)phenyl]acetamide | | Formula: | C9 H11 N O3 S | | SMILES: | O=S(C)(=O)c1ccccc1NC(C)=O | | InChi: | InChI=1S/C9H11NO3S/c1-7(11)10-8-5-3-4-6-9(8)14(2,12)13/h3-6H,1-2H3,(H,10,11) | | Definition date: | 2023-06-23 | | Last modified: | 2024-09-27 | | Release date: | 2023-07-12 | | Identifier: | N-[2-(methanesulfonyl)phenyl]acetamide |
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 | | XAG | | Name: | N-{2-[(2-aminoethyl)sulfanyl]ethyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide | | Formula: | C13 H28 N3 O7 P S | | SMILES: | CC(COP(O)(=O)O)(C)C(O)C(NCCC(=O)NCCSCCN)=O | | InChi: | InChI=1S/C13H28N3O7PS/c1-13(2,9-23-24(20,21)22)11(18)12(19)16-5-3-10(17)15-6-8-25-7-4-14/h11,18H,3-9,14H2,1-2H3,(H,15,17)(H,16,19)(H2,20,21,22)/t11-/m0/s1 | | Definition date: | 2020-12-07 | | Last modified: | 2024-09-27 | | Release date: | 2021-03-24 | | Identifier: | N-{2-[(2-aminoethyl)sulfanyl]ethyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide |
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 | | Y2D | | Name: | 1-[(3R,4R)-3-[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]-4-{[4-(trifluoromethyl)phenyl]methoxy}pyrrolidin-1-yl]prop-2-en-1-one | | Formula: | C22 H20 F3 N5 O2 | | SMILES: | c1cc(C(F)(F)F)ccc1COC2C(CN(C2)C(C=C)=O)n3cc(nn3)c4cccnc4 | | InChi: | InChI=1S/C22H20F3N5O2/c1-2-21(31)29-12-19(30-11-18(27-28-30)16-4-3-9-26-10-16)20(13-29)32-14-15-5-7-17(8-6-15)22(23,24)25/h2-11,19-20H,1,12-14H2/t19-,20-/m1/s1 | | Synonyms: | 1-[(3~{R},4~{R})-3-(4-pyridin-3-yl-1,2,3-triazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one | | Definition date: | 2021-01-28 | | Last modified: | 2024-09-27 | | Release date: | 2022-02-02 | | Identifier: | 1-[(3R,4R)-3-[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]-4-{[4-(trifluoromethyl)phenyl]methoxy}pyrrolidin-1-yl]prop-2-en-1-one |
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 | | PY0 | | Name: | (1S,2S)-1-amino-1,2-dihydroxypropan-1-olate | | Formula: | C3 H8 N O3 | | SMILES: | [O-]C(O)(N)C(O)C | | InChi: | InChI=1S/C3H8NO3/c1-2(5)3(4,6)7/h2,5-6H,4H2,1H3/q-1/t2-,3+/m0/s1 | | Definition date: | 2009-01-21 | | Last modified: | 2024-09-27 | | Identifier: | (1S,2S)-1-amino-1,2-dihydroxypropan-1-olate |
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 | | 4LT | | Name: | (2R)-2-fluoropropanoic acid | | Formula: | C3 H5 F O2 | | SMILES: | C(C(C)F)(O)=O | | InChi: | InChI=1S/C3H5FO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/t2-/m1/s1 | | Definition date: | 2015-12-29 | | Last modified: | 2024-09-27 | | Release date: | 2016-11-02 | | Identifier: | (2R)-2-fluoropropanoic acid |
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 | | T8J | | Name: | 1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethan-1-one | | Formula: | C11 H14 N2 O2 S | | SMILES: | N1(CCN(CC1)C(C)=O)C(c2cccs2)=O | | InChi: | InChI=1S/C11H14N2O2S/c1-9(14)12-4-6-13(7-5-12)11(15)10-3-2-8-16-10/h2-3,8H,4-7H2,1H3 | | Definition date: | 2020-03-16 | | Last modified: | 2024-09-27 | | Release date: | 2020-03-25 | | Identifier: | 1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethan-1-one |
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 | | ZFJ | | Name: | (4aP)-N,N-diethyl-9,9-dimethyl-7-[(1E)-prop-1-en-1-yl]-9H-fluoren-2-amine | | Formula: | C22 H27 N | | SMILES: | CCN(CC)c1ccc2c3ccc(cc3C(C)(C)c2c1)C=CC | | InChi: | InChI=1S/C22H27N/c1-6-9-16-10-12-18-19-13-11-17(23(7-2)8-3)15-21(19)22(4,5)20(18)14-16/h6,9-15H,7-8H2,1-5H3/b9-6+ | | Definition date: | 2021-04-16 | | Last modified: | 2024-09-27 | | Release date: | 2022-01-12 | | Identifier: | (4aP)-N,N-diethyl-9,9-dimethyl-7-[(1E)-prop-1-en-1-yl]-9H-fluoren-2-amine |
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 | | VZT | | Name: | bis(4-fluorophenyl)methyl (1R,2S,5R)-2-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate | | Formula: | C29 H33 F2 N3 O5 | | SMILES: | O=C1NCCC1CC(CO)NC(=O)C1C2C(CN1C(=O)OC(c1ccc(F)cc1)c1ccc(F)cc1)C2(C)C | | InChi: | InChI=1S/C29H33F2N3O5/c1-29(2)22-14-34(24(23(22)29)27(37)33-21(15-35)13-18-11-12-32-26(18)36)28(38)39-25(16-3-7-19(30)8-4-16)17-5-9-20(31)10-6-17/h3-10,18,21-25,35H,11-15H2,1-2H3,(H,32,36)(H,33,37)/t18-,21+,22-,23-,24-/m0/s1 | | Definition date: | 2023-09-21 | | Last modified: | 2024-09-27 | | Release date: | 2024-09-25 | | Identifier: | bis(4-fluorophenyl)methyl (1R,2S,5R)-2-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate |
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 | | ZFP | | Name: | 1-(4-{5-[(2E)-but-2-en-2-yl]thiophen-2-yl}phenyl)azetidine | | Formula: | C17 H19 N S | | SMILES: | C/C(=CC)c1ccc(s1)c1ccc(cc1)N1CCC1 | | InChi: | InChI=1S/C17H19NS/c1-3-13(2)16-9-10-17(19-16)14-5-7-15(8-6-14)18-11-4-12-18/h3,5-10H,4,11-12H2,1-2H3/b13-3+ | | Definition date: | 2021-04-17 | | Last modified: | 2024-09-27 | | Release date: | 2022-01-12 | | Identifier: | 1-(4-{5-[(2E)-but-2-en-2-yl]thiophen-2-yl}phenyl)azetidine |
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 | | YFZ | | Name: | (-)-Galantinic acid | | Formula: | C7 H15 N O5 | | SMILES: | N[CH](CO)[CH](O)C[CH](O)CC(O)=O | | InChi: | InChI=1S/C7H15NO5/c8-5(3-9)6(11)1-4(10)2-7(12)13/h4-6,9-11H,1-3,8H2,(H,12,13)/t4-,5-,6-/m0/s1 | | Synonyms: | (3S,5S,6S)-6-azanyl-3,5,7-tris(oxidanyl)heptanoic acid | | Definition date: | 2023-12-04 | | Last modified: | 2024-09-27 | | Release date: | 2024-07-24 | | Identifier: | (3~{S},5~{S},6~{S})-6-azanyl-3,5,7-tris(oxidanyl)heptanoic acid |
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 | | WUU | | Name: | N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide | | Formula: | C18 H14 Cl2 N2 O3 | | SMILES: | Clc1ccc(CNC(=O)c2ccc(cc2)N2C(=O)CCC2=O)c(Cl)c1 | | InChi: | InChI=1S/C18H14Cl2N2O3/c19-13-4-1-12(15(20)9-13)10-21-18(25)11-2-5-14(6-3-11)22-16(23)7-8-17(22)24/h1-6,9H,7-8,10H2,(H,21,25) | | Definition date: | 2023-10-13 | | Last modified: | 2024-09-27 | | Release date: | 2024-06-26 | | Identifier: | N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide |
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 | | SCY | | Name: | S-ACETYL-CYSTEINE | | Formula: | C5 H9 N O3 S | | SMILES: | O=C(O)C(N)CSC(=O)C | | InChi: | InChI=1S/C5H9NO3S/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | S-acetyl-L-cysteine |
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 | | T8M | | Name: | 1-{4-[(thiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one | | Formula: | C11 H16 N2 O S | | SMILES: | N1(CCN(CC1)C(C)=O)Cc2cccs2 | | InChi: | InChI=1S/C11H16N2OS/c1-10(14)13-6-4-12(5-7-13)9-11-3-2-8-15-11/h2-3,8H,4-7,9H2,1H3 | | Definition date: | 2020-03-16 | | Last modified: | 2024-09-27 | | Release date: | 2020-03-25 | | Identifier: | 1-{4-[(thiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one |
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 | | OAX | | Name: | 4-chloranyl-N-[[cyclopropylmethyl(methanoyl)amino]methyl]benzamide | | Formula: | C13 H15 Cl N2 O2 | | SMILES: | Clc1ccc(cc1)C(=O)NCN(CC2CC2)C=O | | InChi: | InChI=1S/C13H15ClN2O2/c14-12-5-3-11(4-6-12)13(18)15-8-16(9-17)7-10-1-2-10/h3-6,9-10H,1-2,7-8H2,(H,15,18) | | Definition date: | 2019-09-11 | | Last modified: | 2024-09-27 | | Release date: | 2020-09-09 | | Identifier: | 4-chloranyl-~{N}-[[cyclopropylmethyl(methanoyl)amino]methyl]benzamide |
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 | | PY4 | | Name: | 2-[O-PHOSPHONOPYRIDOXYL]-AMINO- BUTYRIC ACID | | Formula: | C12 H19 N2 O7 P | | SMILES: | O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CC | | InChi: | InChI=1S/C12H19N2O7P/c1-3-10(12(16)17)14-5-9-8(6-21-22(18,19)20)4-13-7(2)11(9)15/h4,10,14-15H,3,5-6H2,1-2H3,(H,16,17)(H2,18,19,20)/t10-/m1/s1 | | Synonyms: | VITAMIN B6 COMPLEXED WITH 2-AMINO-BUTYRIC ACID | | Definition date: | 1999-08-18 | | Last modified: | 2024-09-27 | | Identifier: | (2R)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]butanoic acid |
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 | | XNV | | Name: | ethyl (4R)-4-({(2S)-2-[3-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-2-oxopyridin-1(2H)-yl]pent-4-ynoyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate | | Formula: | C26 H31 N5 O7 | | SMILES: | O=C(NC1=CC=CN(C1=O)C(C(=O)NC(CC2C(=O)NCC2)CCC(=O)OCC)CC#C)c3noc(c3)C | | InChi: | InChI=1S/C26H31N5O7/c1-4-7-21(31-13-6-8-19(26(31)36)29-24(34)20-14-16(3)38-30-20)25(35)28-18(9-10-22(32)37-5-2)15-17-11-12-27-23(17)33/h1,6,8,13-14,17-18,21H,5,7,9-12,15H2,2-3H3,(H,27,33)(H,28,35)(H,29,34)/t17-,18+,21-/m0/s1 | | Synonyms: | AG7404, bound form | | Definition date: | 2011-01-14 | | Last modified: | 2024-09-27 | | Identifier: | ethyl (4R)-4-({(2S)-2-[3-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-2-oxopyridin-1(2H)-yl]pent-4-ynoyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate |
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 | | VLE | | Name: | 1-[(6aS)-3-chloro-2-(5-methyl-1H-indazol-4-yl)-5,6,6a,7,9,10-hexahydro-8H-pyrazino[1',2':5,6][1,5]oxazocino[4,3,2-de]quinazolin-8-yl]-2-propen-1-one | | Formula: | C25 H25 Cl N6 O2 | | SMILES: | CCC(=O)N1CCN2[CH](CCOc3c(Cl)c(cc4ncnc2c34)c5c(C)ccc6n[nH]cc56)C1 | | InChi: | InChI=1S/C25H25ClN6O2/c1-3-20(33)31-7-8-32-15(12-31)6-9-34-24-22-19(27-13-28-25(22)32)10-16(23(24)26)21-14(2)4-5-18-17(21)11-29-30-18/h4-5,10-11,13,15H,3,6-9,12H2,1-2H3,(H,29,30)/t15-/m0/s1 | | Definition date: | 2021-05-27 | | Last modified: | 2024-09-27 | | Release date: | 2022-04-20 |
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 | | L2O | | Name: | (2S,3R)-3-amino-2-hydroxy-5-methylhexanoic acid | | Formula: | C7 H15 N O3 | | SMILES: | O=C(O)C(O)C(N)CC(C)C | | InChi: | InChI=1S/C7H15NO3/c1-4(2)3-5(8)6(9)7(10)11/h4-6,9H,3,8H2,1-2H3,(H,10,11)/t5-,6+/m1/s1 | | Definition date: | 2010-10-09 | | Last modified: | 2024-09-27 | | Identifier: | (2S,3R)-3-amino-2-hydroxy-5-methylhexanoic acid |
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 | | M9P | | Name: | amino{[(4S,5S)-4-amino-6,6,6-trifluoro-5-hydroxyhexyl]amino}methaniminium | | Formula: | C7 H16 F3 N4 O | | SMILES: | FC(F)(F)C(O)C(N)CCCNC(=[NH2+])N | | InChi: | InChI=1S/C7H15F3N4O/c8-7(9,10)5(15)4(11)2-1-3-14-6(12)13/h4-5,15H,1-3,11H2,(H4,12,13,14)/p+1/t4-,5-/m0/s1 | | Definition date: | 2013-09-18 | | Last modified: | 2024-09-27 | | Release date: | 2014-07-08 | | Identifier: | amino{[(4S,5S)-4-amino-6,6,6-trifluoro-5-hydroxyhexyl]amino}methaniminium |
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 | | SD0 | | Name: | (S)-5-amino-2-(4-(2-amino-2-carboxyethyl)phenyl)-2-hydroxy-5-(hydroxymethyl)-1,3,2-dioxaborinan-2-uide | | Formula: | C13 H20 B N2 O6 | | SMILES: | N[CH](Cc1ccc(cc1)[B-]2(O)OCC(N)(CO)CO2)C(O)=O | | InChi: | InChI=1S/C13H20BN2O6/c15-11(12(18)19)5-9-1-3-10(4-2-9)14(20)21-7-13(16,6-17)8-22-14/h1-4,11,17,20H,5-8,15-16H2,(H,18,19)/q-1/t11-,13-,14+/m0/s1 | | Synonyms: | (2~{S})-2-azanyl-3-[4-[5-azanyl-5-(hydroxymethyl)-2-$l^{3}-oxidanyl-1,3,2$l^{4}-dioxaborinan-2-yl]phenyl]propanal | | Definition date: | 2023-08-30 | | Last modified: | 2024-09-27 | | Release date: | 2024-05-01 | | Identifier: | (2~{S})-2-azanyl-3-[4-[5-azanyl-5-(hydroxymethyl)-2-oxidanyl-1,3-dioxa-2-boranuidacyclohex-2-yl]phenyl]propanoic acid |
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 | | P6N | | Name: | (2~{S})-2-methyl-3,4-dihydro-2~{H}-naphthalen-1-one | | Formula: | C11 H12 O | | SMILES: | C[CH]1CCc2ccccc2C1=O | | InChi: | InChI=1S/C11H12O/c1-8-6-7-9-4-2-3-5-10(9)11(8)12/h2-5,8H,6-7H2,1H3/t8-/m0/s1 | | Definition date: | 2020-04-16 | | Last modified: | 2024-09-27 | | Release date: | 2020-04-29 | | Identifier: | (2~{S})-2-methyl-3,4-dihydro-2~{H}-naphthalen-1-one |
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 | | L2P | | Name: | 2,3-DI-PHYTANYL-GLYCEROL | | Formula: | C43 H88 O3 | | SMILES: | OCC(OCCC(CCCC(CCCC(C)CCCC(C)C)C)C)COCCC(C)CCCC(C)CCCC(C)CCCC(C)C | | InChi: | InChI=1S/C43H88O3/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-45-34-43(33-44)46-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-44H,11-34H2,1-10H3/t37-,38-,39-,40-,41-,42-,43-/m1/s1 | | Synonyms: | 1,2-DI-1-(3,7,11,15-TETRAMETHYL-HEXADECANE)-SN-GLYCEROL | | Definition date: | 1999-09-22 | | Last modified: | 2024-09-27 | | Identifier: | (2R)-2,3-bis{[(3R,7R,11R)-3,7,11,15-tetramethylhexadecyl]oxy}propan-1-ol |
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 | | OAZ | | Name: | (2-azidophenyl)methyl hydrogen carbonate | | Formula: | C8 H7 N3 O2 | | SMILES: | C(=O)(O)OCc1c(cccc1)N=[N+]=[N-] | | InChi: | InChI=1S/C8H7N3O3/c9-11-10-7-4-2-1-3-6(7)5-14-8(12)13/h1-4H,5H2,(H,12,13) | | Definition date: | 2017-05-10 | | Last modified: | 2024-09-27 | | Release date: | 2017-12-20 | | Identifier: | (2-azidophenyl)methyl hydrogen carbonate |
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