 | | 7QU | | Name: | 1-(4-{(1s,3s)-3-[4-amino-5-(3-amino-4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl}piperazin-1-yl)ethan-1-one | | Formula: | C22 H26 Cl N7 O | | SMILES: | Clc1ccc(cc1N)c1cn(C2CC(C2)N2CCN(CC2)C(C)=O)c2ncnc(N)c21 | | InChi: | InChI=1S/C22H26ClN7O/c1-13(31)28-4-6-29(7-5-28)15-9-16(10-15)30-11-17(14-2-3-18(23)19(24)8-14)20-21(25)26-12-27-22(20)30/h2-3,8,11-12,15-16H,4-7,9-10,24H2,1H3,(H2,25,26,27)/t15-,16+ | | Definition date: | 2021-08-18 | | Last modified: | 2022-01-14 | | Release date: | 2022-01-19 | | Identifier: | 1-(4-{(1s,3s)-3-[4-amino-5-(3-amino-4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl}piperazin-1-yl)ethan-1-one |
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 | | A8G | | Name: | (2S)-oxetane-2-carboxylic acid | | Formula: | C4 H6 O3 | | SMILES: | O=C(O)C1CCO1 | | InChi: | InChI=1S/C4H6O3/c5-4(6)3-1-2-7-3/h3H,1-2H2,(H,5,6)/t3-/m0/s1 | | Definition date: | 2021-11-08 | | Last modified: | 2022-01-14 | | Release date: | 2022-01-19 | | Identifier: | (2S)-oxetane-2-carboxylic acid |
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 | | D82 | | Name: | beta-Saxitoxinol | | Formula: | C10 H17 N7 O3 | | SMILES: | NC(=O)OCC1NC(=N)N2CCC(O)C32NC(=N)NC13 | | InChi: | InChI=1S/C10H17N7O3/c11-7-15-6-4(3-20-9(13)19)14-8(12)17-2-1-5(18)10(6,17)16-7/h4-6,18H,1-3H2,(H2,12,14)(H2,13,19)(H3,11,15,16)/t4-,5-,6-,10+/m0/s1 | | Synonyms: | [(2Z,3aS,4R,6Z,7S,10S,10aS)-10-hydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate | | Definition date: | 2021-11-29 | | Last modified: | 2022-01-14 | | Release date: | 2022-01-19 | | Identifier: | [(2Z,3aS,4R,6Z,7S,10S,10aS)-10-hydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate |
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 | | HKR | | Name: | 1-propylimidazole-2-carboxylic acid | | Formula: | C7 H10 N2 O2 | | SMILES: | CCCn1ccnc1C(O)=O | | InChi: | InChI=1S/C7H10N2O2/c1-2-4-9-5-3-8-6(9)7(10)11/h3,5H,2,4H2,1H3,(H,10,11) | | Definition date: | 2021-01-19 | | Last modified: | 2022-01-14 | | Release date: | 2022-01-19 | | Identifier: | 1-propylimidazole-2-carboxylic acid |
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 | | HKU | | Name: | 1-propan-2-ylimidazole-2-carboxylic acid | | Formula: | C7 H10 N2 O2 | | SMILES: | CC(C)n1ccnc1C(O)=O | | InChi: | InChI=1S/C7H10N2O2/c1-5(2)9-4-3-8-6(9)7(10)11/h3-5H,1-2H3,(H,10,11) | | Definition date: | 2021-01-19 | | Last modified: | 2022-01-14 | | Release date: | 2022-01-19 | | Identifier: | 1-propan-2-ylimidazole-2-carboxylic acid |
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 | | HL3 | | Name: | 1-[(2~{R})-butan-2-yl]imidazole-2-carboxylic acid | | Formula: | C8 H12 N2 O2 | | SMILES: | CC[CH](C)n1ccnc1C(O)=O | | InChi: | InChI=1S/C8H12N2O2/c1-3-6(2)10-5-4-9-7(10)8(11)12/h4-6H,3H2,1-2H3,(H,11,12)/t6-/m1/s1 | | Definition date: | 2021-01-19 | | Last modified: | 2022-01-14 | | Release date: | 2022-01-19 | | Identifier: | 1-[(2~{R})-butan-2-yl]imidazole-2-carboxylic acid |
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 | | HLF | | Name: | 1-but-3-enylimidazole-2-carboxylic acid | | Formula: | C8 H10 N2 O2 | | SMILES: | OC(=O)c1nccn1CCC=C | | InChi: | InChI=1S/C8H10N2O2/c1-2-3-5-10-6-4-9-7(10)8(11)12/h2,4,6H,1,3,5H2,(H,11,12) | | Definition date: | 2021-01-19 | | Last modified: | 2022-01-14 | | Release date: | 2022-01-19 | | Identifier: | 1-but-3-enylimidazole-2-carboxylic acid |
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 | | HLL | | Name: | 1-[2-(1,2,3-triazol-1-yl)ethyl]imidazole-2-carboxylic acid | | Formula: | C8 H9 N5 O2 | | SMILES: | OC(=O)c1nccn1CCn2ccnn2 | | InChi: | InChI=1S/C8H9N5O2/c14-8(15)7-9-1-3-12(7)5-6-13-4-2-10-11-13/h1-4H,5-6H2,(H,14,15) | | Definition date: | 2021-01-19 | | Last modified: | 2022-01-14 | | Release date: | 2022-01-19 | | Identifier: | 1-[2-(1,2,3-triazol-1-yl)ethyl]imidazole-2-carboxylic acid |
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 | | HM0 | | Name: | 1-cyclobutylimidazole-2-carboxylic acid | | Formula: | C8 H10 N2 O2 | | SMILES: | OC(=O)c1nccn1C2CCC2 | | InChi: | InChI=1S/C8H10N2O2/c11-8(12)7-9-4-5-10(7)6-2-1-3-6/h4-6H,1-3H2,(H,11,12) | | Definition date: | 2021-01-19 | | Last modified: | 2022-01-14 | | Release date: | 2022-01-19 | | Identifier: | 1-cyclobutylimidazole-2-carboxylic acid |
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 | | HML | | Name: | 1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid | | Formula: | C12 H9 F3 N2 O2 | | SMILES: | OC(=O)c1nccn1Cc2ccc(cc2)C(F)(F)F | | InChi: | InChI=1S/C12H9F3N2O2/c13-12(14,15)9-3-1-8(2-4-9)7-17-6-5-16-10(17)11(18)19/h1-6H,7H2,(H,18,19) | | Definition date: | 2021-01-19 | | Last modified: | 2022-01-14 | | Release date: | 2022-01-19 | | Identifier: | 1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid |
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 | | HN9 | | Name: | 1-[(4-hydroxyphenyl)methyl]imidazole-2-carboxylic acid | | Formula: | C11 H10 N2 O3 | | SMILES: | Oc1ccc(Cn2ccnc2C(O)=O)cc1 | | InChi: | InChI=1S/C11H10N2O3/c14-9-3-1-8(2-4-9)7-13-6-5-12-10(13)11(15)16/h1-6,14H,7H2,(H,15,16) | | Definition date: | 2021-01-19 | | Last modified: | 2022-01-14 | | Release date: | 2022-01-19 | | Identifier: | 1-[(4-hydroxyphenyl)methyl]imidazole-2-carboxylic acid |
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 | | 97C | | Name: | 2-{[(4R)-4-hydroxyhexyl]oxy}ethyl pentanoate | | Formula: | C13 H26 O4 | | SMILES: | O=C(OCCOCCCC(O)CC)CCCC | | InChi: | InChI=1S/C13H26O4/c1-3-5-8-13(15)17-11-10-16-9-6-7-12(14)4-2/h12,14H,3-11H2,1-2H3/t12-/m1/s1 | | Definition date: | 2021-10-04 | | Last modified: | 2022-01-14 | | Release date: | 2022-01-19 | | Identifier: | 2-{[(4R)-4-hydroxyhexyl]oxy}ethyl pentanoate |
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 | | 97U | | Name: | (2~{S})-2-[[(3~{R})-5-chloranyl-3-methyl-8-oxidanyl-1-oxidanylidene-3,4-dihydroisochromen-7-yl]carbonylamino]-3-phenyl-propanoic acid | | Formula: | C20 H18 Cl N O6 | | SMILES: | C[CH]1Cc2c(Cl)cc(c(O)c2C(=O)O1)C(=O)N[CH](Cc3ccccc3)C(O)=O | | InChi: | InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1 | | Definition date: | 2022-01-11 | | Last modified: | 2022-01-14 | | Release date: | 2022-01-19 | | Identifier: | (2~{S})-2-[[(3~{R})-5-chloranyl-3-methyl-8-oxidanyl-1-oxidanylidene-3,4-dihydroisochromen-7-yl]carbonylamino]-3-phenyl-propanoic acid |
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 | | I0V | | Name: | (6R)-6-{2-[ethyl({4-[2-(ethylamino)ethyl]phenyl}methyl)amino]-4-methoxyphenyl}-5,6,7,8-tetrahydronaphthalen-2-ol | | Formula: | C30 H38 N2 O2 | | SMILES: | CCNCCc1ccc(cc1)CN(CC)c1cc(OC)ccc1C1Cc2ccc(O)cc2CC1 | | InChi: | InChI=1S/C30H38N2O2/c1-4-31-17-16-22-6-8-23(9-7-22)21-32(5-2)30-20-28(34-3)14-15-29(30)26-11-10-25-19-27(33)13-12-24(25)18-26/h6-9,12-15,19-20,26,31,33H,4-5,10-11,16-18,21H2,1-3H3/t26-/m1/s1 | | Definition date: | 2022-01-05 | | Last modified: | 2022-01-14 | | Release date: | 2022-01-19 | | Identifier: | (6R)-6-{2-[ethyl({4-[2-(ethylamino)ethyl]phenyl}methyl)amino]-4-methoxyphenyl}-5,6,7,8-tetrahydronaphthalen-2-ol |
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 | | E9F | | Name: | 4-(6-{1-[(R)-S-methanesulfonimidoyl]cyclopropyl}-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine | | Formula: | C20 H24 N6 O2 S | | SMILES: | CS(=N)(=O)C1(CC1)c1nc(nc(c1)c1ccnc2[NH]ccc21)N1CCOCC1C | | InChi: | InChI=1S/C20H24N6O2S/c1-13-12-28-10-9-26(13)19-24-16(14-3-7-22-18-15(14)4-8-23-18)11-17(25-19)20(5-6-20)29(2,21)27/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,22,23)/t13-,29-/m1/s1 | | Definition date: | 2021-12-06 | | Last modified: | 2022-01-14 | | Release date: | 2022-01-19 | | Identifier: | 4-(6-{1-[(R)-S-methanesulfonimidoyl]cyclopropyl}-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine |
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 | | EIO | | Name: | (3R)-4-[6-{1-[diamino(hydroxy)-lambda~4~-sulfanyl]cyclopropyl}-2-(methylsulfanyl)pyrimidin-4-yl]-3-methylmorpholine | | Formula: | C13 H20 N5 O2 S2 | | SMILES: | NS(N)(O)C1(CC1)c1cc(nc(SC)n1)N1CCOCC1C | | InChi: | InChI=1S/C13H20N5O2S2/c1-9-8-20-6-5-18(9)11-7-10(16-12(17-11)21-2)13(3-4-13)22(14,15)19/h7,9,14-15H,3-6,8H2,1-2H3/q+1/t9-/m1/s1 | | Definition date: | 2021-12-07 | | Last modified: | 2022-01-14 | | Release date: | 2022-01-19 | | Identifier: | (3R)-4-[6-{1-[diamino(hydroxy)-lambda~4~-sulfanyl]cyclopropyl}-2-(methylsulfanyl)pyrimidin-4-yl]-3-methylmorpholine |
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 | | JBC | | Name: | 5-[(E)-(3-carboxy-4-oxidanyl-phenyl)diazenyl]-2-oxidanyl-benzoic acid | | Formula: | C14 H10 N2 O6 | | SMILES: | OC(=O)c1cc(ccc1O)N=Nc2ccc(O)c(c2)C(O)=O | | InChi: | InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)/b16-15+ | | Definition date: | 2021-05-12 | | Last modified: | 2022-01-14 | | Release date: | 2022-01-19 | | Identifier: | 5-[(~{E})-(3-carboxy-4-oxidanyl-phenyl)diazenyl]-2-oxidanyl-benzoic acid |
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 | | JBF | | Name: | 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid | | Formula: | C15 H9 F N2 O3 | | SMILES: | OC(=O)c1cccc(c1)c2noc(n2)c3ccccc3F | | InChi: | InChI=1S/C15H9FN2O3/c16-12-7-2-1-6-11(12)14-17-13(18-21-14)9-4-3-5-10(8-9)15(19)20/h1-8H,(H,19,20) | | Definition date: | 2021-05-12 | | Last modified: | 2022-01-14 | | Release date: | 2022-01-19 | | Identifier: | 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid |
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 | | JBL | | Name: | 4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid | | Formula: | C21 H15 N3 O4 | | SMILES: | OC(=O)c1ccc(cc1)n2nc(nc2c3ccccc3O)c4ccccc4O | | InChi: | InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28) | | Definition date: | 2021-05-12 | | Last modified: | 2022-01-14 | | Release date: | 2022-01-19 | | Identifier: | 4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid |
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 | | JBR | | Name: | 4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid | | Formula: | C23 H16 O6 | | SMILES: | OC(=O)c1cc2ccccc2c(Cc3c(O)c(cc4ccccc34)C(O)=O)c1O | | InChi: | InChI=1S/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29) | | Definition date: | 2021-05-12 | | Last modified: | 2022-01-14 | | Release date: | 2022-01-19 | | Identifier: | 4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid |
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 | | XR4 | | Name: | N,N'-[(1,19-dioxo-4,7,10,13,16-pentaoxanonadecane-1,19-diyl)di(piperidine-1,4-diyl)]bis(4-{[4-({3-[(tert-butylsulfonyl)amino]-4-chlorophenyl}amino)-5-methylpyrimidin-2-yl]amino}-2-fluorobenzamide) | | Formula: | C68 H88 Cl2 F2 N14 O13 S2 | | SMILES: | c6(C(NC5CCN(C(=O)CCOCCOCCOCCOCCOCCC(N1CCC(CC1)NC(=O)c2c(cc(cc2)Nc3ncc(c(n3)Nc4cc(c(cc4)Cl)NS(C(C)(C)C)(=O)=O)C)F)=O)CC5)=O)ccc(cc6F)Nc7nc(c(C)cn7)Nc8ccc(c(c8)NS(C(C)(C)C)(=O)=O)Cl | | InChi: | InChI=1S/C68H88Cl2F2N14O13S2/c1-43-41-73-65(81-61(43)75-49-11-15-53(69)57(39-49)83-100(91,92)67(3,4)5)79-47-9-13-51(55(71)37-47)63(89)77-45-17-23-85(24-18-45)59(87)21-27-95-29-31-97-33-35-99-36-34-98-32-30-96-28-22-60(88)86-25-19-46(20-26-86)78-64(90)52-14-10-48(38-56(52)72)80-66-74-42-44(2)62(82-66)76-50-12-16-54(70)58(40-50)84-101(93,94)68(6,7)8/h9-16,37-42,45-46,83-84H,17-36H2,1-8H3,(H,77,89)(H,78,90)(H2,73,75,79,81)(H2,74,76,80,82) | | Definition date: | 2021-01-07 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | N,N'-[(1,19-dioxo-4,7,10,13,16-pentaoxanonadecane-1,19-diyl)di(piperidine-1,4-diyl)]bis(4-{[4-({3-[(tert-butylsulfonyl)amino]-4-chlorophenyl}amino)-5-methylpyrimidin-2-yl]amino}-2-fluorobenzamide) |
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 | | XR7 | | Name: | N,N'-(oxybis{(ethane-2,1-diyl)oxyethane-2,1-diyloxy[3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)-4,1-phenylene]})di(ethane-1-sulfonamide) | | Formula: | C44 H50 N4 O11 S2 | | SMILES: | c1(NS(CC)(=O)=O)ccc(c(c1)C=3c2ccccc2C(N(C=3)C)=O)OCCOCCOCCOCCOc4c(cc(cc4)NS(CC)(=O)=O)C5=CN(C)C(=O)c6ccccc56 | | InChi: | InChI=1S/C44H50N4O11S2/c1-5-60(51,52)45-31-15-17-41(37(27-31)39-29-47(3)43(49)35-13-9-7-11-33(35)39)58-25-23-56-21-19-55-20-22-57-24-26-59-42-18-16-32(46-61(53,54)6-2)28-38(42)40-30-48(4)44(50)36-14-10-8-12-34(36)40/h7-18,27-30,45-46H,5-6,19-26H2,1-4H3 | | Definition date: | 2021-01-07 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | N,N'-(oxybis{(ethane-2,1-diyl)oxyethane-2,1-diyloxy[3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)-4,1-phenylene]})di(ethane-1-sulfonamide) |
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 | | Y5D | | Name: | {1-(ethylsulfonyl)-3-[4-(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile | | Formula: | C28 H32 F N9 O2 S | | SMILES: | c5c(c4c1c(ncc1)nc(Nc3ccc(C2CCN(C)CC2)c(c3)F)n4)cnn5C6(CN(C6)S(CC)(=O)=O)CC#N | | InChi: | InChI=1S/C28H32FN9O2S/c1-3-41(39,40)37-17-28(18-37,9-10-30)38-16-20(15-32-38)25-23-6-11-31-26(23)35-27(34-25)33-21-4-5-22(24(29)14-21)19-7-12-36(2)13-8-19/h4-6,11,14-16,19H,3,7-9,12-13,17-18H2,1-2H3,(H2,31,33,34,35) | | Definition date: | 2021-02-04 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | {1-(ethylsulfonyl)-3-[4-(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile |
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 | | Y5G | | Name: | {1-(ethylsulfonyl)-3-[4-(2-{[4-(1-methylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile | | Formula: | C28 H33 N9 O2 S | | SMILES: | c5c(c3c4c(nc(Nc2ccc(C1CCN(C)CC1)cc2)n3)ncc4)cnn5C6(CN(C6)S(CC)(=O)=O)CC#N | | InChi: | InChI=1S/C28H33N9O2S/c1-3-40(38,39)36-18-28(19-36,11-12-29)37-17-22(16-31-37)25-24-8-13-30-26(24)34-27(33-25)32-23-6-4-20(5-7-23)21-9-14-35(2)15-10-21/h4-8,13,16-17,21H,3,9-11,14-15,18-19H2,1-2H3,(H2,30,32,33,34) | | Definition date: | 2021-02-04 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | {1-(ethylsulfonyl)-3-[4-(2-{[4-(1-methylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile |
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 | | XSM | | Name: | (2R)-4-borono-2-{[(1H-imidazol-4-yl)methyl]amino}butanoic acid | | Formula: | C8 H14 B N3 O4 | | SMILES: | c1c(ncn1)CNC(C(O)=O)CCB(O)O | | InChi: | InChI=1S/C8H14BN3O4/c13-8(14)7(1-2-9(15)16)11-4-6-3-10-5-12-6/h3,5,7,11,15-16H,1-2,4H2,(H,10,12)(H,13,14)/t7-/m1/s1 | | Definition date: | 2021-01-10 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | (2R)-4-borono-2-{[(1H-imidazol-4-yl)methyl]amino}butanoic acid |
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