 | | 97L | | Name: | (2M)-2-{4-[4-(aminomethyl)-1-oxo-1,2-dihydrophthalazin-6-yl]-1-methyl-1H-pyrazol-5-yl}-1-benzothiophene-3-carbonitrile | | Formula: | C22 H16 N6 O S | | SMILES: | O=C1NN=C(CN)c2cc(ccc12)c1cnn(C)c1c1sc2ccccc2c1C#N | | InChi: | InChI=1S/C22H16N6OS/c1-28-20(21-16(9-23)13-4-2-3-5-19(13)30-21)17(11-25-28)12-6-7-14-15(8-12)18(10-24)26-27-22(14)29/h2-8,11H,10,24H2,1H3,(H,27,29) | | Definition date: | 2021-10-05 | | Last modified: | 2022-01-21 | | Release date: | 2022-01-26 | | Identifier: | (2M)-2-{4-[4-(aminomethyl)-1-oxo-1,2-dihydrophthalazin-6-yl]-1-methyl-1H-pyrazol-5-yl}-1-benzothiophene-3-carbonitrile |
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 | | 97X | | Name: | (2P)-2-{4-[4-(aminomethyl)-1-oxo-1,2-dihydrophthalazin-6-yl]-1-methyl-1H-pyrazol-5-yl}naphthalene-1-carbonitrile | | Formula: | C24 H18 N6 O | | SMILES: | N#Cc1c2ccccc2ccc1c1n(C)ncc1c1ccc2C(=O)NN=C(CN)c2c1 | | InChi: | InChI=1S/C24H18N6O/c1-30-23(17-8-6-14-4-2-3-5-16(14)20(17)11-25)21(13-27-30)15-7-9-18-19(10-15)22(12-26)28-29-24(18)31/h2-10,13H,12,26H2,1H3,(H,29,31) | | Definition date: | 2021-10-05 | | Last modified: | 2022-01-21 | | Release date: | 2022-01-26 | | Identifier: | (2P)-2-{4-[4-(aminomethyl)-1-oxo-1,2-dihydrophthalazin-6-yl]-1-methyl-1H-pyrazol-5-yl}naphthalene-1-carbonitrile |
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 | | EY3 | | Name: | 5-propan-2-yloxy-1H-indole | | Formula: | C11 H13 N O | | SMILES: | CC(C)Oc1ccc2[nH]ccc2c1 | | InChi: | InChI=1S/C11H13NO/c1-8(2)13-10-3-4-11-9(7-10)5-6-12-11/h3-8,12H,1-2H3 | | Definition date: | 2020-02-18 | | Last modified: | 2022-01-21 | | Release date: | 2022-01-26 | | Identifier: | 5-propan-2-yloxy-1~{H}-indole |
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 | | HQ0 | | Name: | 1-but-3-enyl-5-methyl-imidazole-2-carboxylic acid | | Formula: | C9 H12 N2 O2 | | SMILES: | Cc1cnc(n1CCC=C)C(O)=O | | InChi: | InChI=1S/C9H12N2O2/c1-3-4-5-11-7(2)6-10-8(11)9(12)13/h3,6H,1,4-5H2,2H3,(H,12,13) | | Definition date: | 2021-01-26 | | Last modified: | 2022-01-21 | | Release date: | 2022-01-26 | | Identifier: | 1-but-3-enyl-5-methyl-imidazole-2-carboxylic acid |
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 | | HQ3 | | Name: | 5-methyl-1-(phenylmethyl)imidazole-2-carboxylic acid | | Formula: | C12 H12 N2 O2 | | SMILES: | Cc1cnc(n1Cc2ccccc2)C(O)=O | | InChi: | InChI=1S/C12H12N2O2/c1-9-7-13-11(12(15)16)14(9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,16) | | Definition date: | 2021-01-27 | | Last modified: | 2022-01-21 | | Release date: | 2022-01-26 | | Identifier: | 5-methyl-1-(phenylmethyl)imidazole-2-carboxylic acid |
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 | | HQR | | Name: | 1-but-3-enyl-4-methyl-imidazole-2-carboxylic acid | | Formula: | C9 H12 N2 O2 | | SMILES: | Cc1cn(CCC=C)c(n1)C(O)=O | | InChi: | InChI=1S/C9H12N2O2/c1-3-4-5-11-6-7(2)10-8(11)9(12)13/h3,6H,1,4-5H2,2H3,(H,12,13) | | Definition date: | 2021-01-27 | | Last modified: | 2022-01-21 | | Release date: | 2022-01-26 | | Identifier: | 1-but-3-enyl-4-methyl-imidazole-2-carboxylic acid |
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 | | HR0 | | Name: | 5-hydroxy-2-methylpyrazolo[1,5-a]pyrido[3,2-e]pyrimidine-3-carbonitrile | | Formula: | C11 H7 N5 O | | SMILES: | Cc1nn2c3ncccc3c(O)nc2c1C#N | | InChi: | InChI=1S/C11H7N5O/c1-6-8(5-12)10-14-11(17)7-3-2-4-13-9(7)16(10)15-6/h2-4H,1H3,(H,14,17) | | Definition date: | 2021-01-28 | | Last modified: | 2022-01-21 | | Release date: | 2022-01-26 | | Identifier: | 4-methyl-8-oxidanyl-2,3,7,13-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,10,12-hexaene-5-carbonitrile |
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 | | 62S | | Name: | [(2~{S})-3-[[(2~{S})-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-2-[[3-(2-hydroxyphenyl)-1,2-oxazol-5-yl]methyl]-3-oxidanylidene-propyl]-[(1~{R})-1-azanyl-3-phenyl-propyl]phosphinic acid | | Formula: | C31 H35 N4 O6 P | | SMILES: | N[CH](CCc1ccccc1)[P](O)(=O)C[CH](Cc2onc(c2)c3ccccc3O)C(=O)N[CH](Cc4ccccc4)C(N)=O | | InChi: | InChI=1S/C31H35N4O6P/c32-29(16-15-21-9-3-1-4-10-21)42(39,40)20-23(18-24-19-26(35-41-24)25-13-7-8-14-28(25)36)31(38)34-27(30(33)37)17-22-11-5-2-6-12-22/h1-14,19,23,27,29,36H,15-18,20,32H2,(H2,33,37)(H,34,38)(H,39,40)/t23-,27+,29-/m1/s1 | | Definition date: | 2021-07-23 | | Last modified: | 2022-01-21 | | Release date: | 2022-01-26 | | Identifier: | [(2~{S})-3-[[(2~{S})-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-2-[[3-(2-hydroxyphenyl)-1,2-oxazol-5-yl]methyl]-3-oxidanylidene-propyl]-[(1~{R})-1-azanyl-3-phenyl-propyl]phosphinic acid |
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 | | 674 | | Name: | 6,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one | | Formula: | C15 H10 O5 | | SMILES: | O=C1c3c(OC=C1c2ccc(O)cc2)cc(O)c(O)c3 | | InChi: | InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7,16-18H | | Definition date: | 2007-08-28 | | Last modified: | 2022-01-21 | | Release date: | 2022-01-26 | | Identifier: | 6,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one |
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 | | 7OO | | Name: | [(2~{S})-3-[[(2~{S})-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-[(3,5-diphenylphenyl)methyl]-3-oxidanylidene-propyl]-[(1~{R})-1-azanyl-3-phenyl-propyl]phosphinic acid | | Formula: | C37 H44 N3 O4 P | | SMILES: | CC(C)C[CH](NC(=O)[CH](Cc1cc(cc(c1)c2ccccc2)c3ccccc3)C[P](O)(=O)[CH](N)CCc4ccccc4)C(N)=O | | InChi: | InChI=1S/C37H44N3O4P/c1-26(2)20-34(36(39)41)40-37(42)33(25-45(43,44)35(38)19-18-27-12-6-3-7-13-27)23-28-21-31(29-14-8-4-9-15-29)24-32(22-28)30-16-10-5-11-17-30/h3-17,21-22,24,26,33-35H,18-20,23,25,38H2,1-2H3,(H2,39,41)(H,40,42)(H,43,44)/t33-,34+,35-/m1/s1 | | Definition date: | 2021-08-12 | | Last modified: | 2022-01-21 | | Release date: | 2022-01-26 | | Identifier: | [(2~{S})-3-[[(2~{S})-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-[(3,5-diphenylphenyl)methyl]-3-oxidanylidene-propyl]-[(1~{R})-1-azanyl-3-phenyl-propyl]phosphinic acid |
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 | | 81X | | Name: | 4-(aminomethyl)phthalazin-1(2H)-one | | Formula: | C9 H9 N3 O | | SMILES: | O=C1NN=C(CN)c2ccccc12 | | InChi: | InChI=1S/C9H9N3O/c10-5-8-6-3-1-2-4-7(6)9(13)12-11-8/h1-4H,5,10H2,(H,12,13) | | Definition date: | 2021-09-02 | | Last modified: | 2022-01-21 | | Release date: | 2022-01-26 | | Identifier: | 4-(aminomethyl)phthalazin-1(2H)-one |
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 | | 84W | | Name: | [7-(1-methyl-1H-pyrazol-4-yl)-4-oxo-3,4-dihydrophthalazin-1-yl]methanaminium | | Formula: | C13 H14 N5 O | | SMILES: | Cn1cc(cn1)c1ccc2C(=O)NN=C(C[NH3+])c2c1 | | InChi: | InChI=1S/C13H13N5O/c1-18-7-9(6-15-18)8-2-3-10-11(4-8)12(5-14)16-17-13(10)19/h2-4,6-7H,5,14H2,1H3,(H,17,19)/p+1 | | Definition date: | 2021-09-04 | | Last modified: | 2022-01-21 | | Release date: | 2022-01-26 | | Identifier: | [7-(1-methyl-1H-pyrazol-4-yl)-4-oxo-3,4-dihydrophthalazin-1-yl]methanaminium |
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 | | 85E | | Name: | {7-[(5M)-5-(1-cyano-3-fluoronaphthalen-2-yl)-1-methyl-1H-pyrazol-4-yl]-4-oxo-3,4-dihydrophthalazin-1-yl}methanaminium | | Formula: | C24 H18 F N6 O | | SMILES: | N#Cc1c2ccccc2cc(F)c1c1n(C)ncc1c1ccc2C(=O)NN=C(C[NH3+])c2c1 | | InChi: | InChI=1S/C24H17FN6O/c1-31-23(22-18(10-26)15-5-3-2-4-13(15)9-20(22)25)19(12-28-31)14-6-7-16-17(8-14)21(11-27)29-30-24(16)32/h2-9,12H,11,27H2,1H3,(H,30,32)/p+1 | | Definition date: | 2021-09-04 | | Last modified: | 2022-01-21 | | Release date: | 2022-01-26 | | Identifier: | {7-[(5M)-5-(1-cyano-3-fluoronaphthalen-2-yl)-1-methyl-1H-pyrazol-4-yl]-4-oxo-3,4-dihydrophthalazin-1-yl}methanaminium |
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 | | 85K | | Name: | (7-{(5M)-5-[3-chloro-6-cyano-5-(cyclopropyloxy)-2-fluorophenyl]-1-methyl-1H-pyrazol-4-yl}-4-oxo-3,4-dihydrophthalazin-1-yl)methanaminium | | Formula: | C23 H19 Cl F N6 O2 | | SMILES: | N#Cc1c(OC2CC2)cc(Cl)c(F)c1c1n(C)ncc1c1ccc2C(=O)NN=C(C[NH3+])c2c1 | | InChi: | InChI=1S/C23H18ClFN6O2/c1-31-22(20-15(8-26)19(33-12-3-4-12)7-17(24)21(20)25)16(10-28-31)11-2-5-13-14(6-11)18(9-27)29-30-23(13)32/h2,5-7,10,12H,3-4,9,27H2,1H3,(H,30,32)/p+1 | | Definition date: | 2021-09-04 | | Last modified: | 2022-01-21 | | Release date: | 2022-01-26 | | Identifier: | (7-{(5M)-5-[3-chloro-6-cyano-5-(cyclopropyloxy)-2-fluorophenyl]-1-methyl-1H-pyrazol-4-yl}-4-oxo-3,4-dihydrophthalazin-1-yl)methanaminium |
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 | | UJW | | Name: | 5-(2-azanylethyl)-4-phenyl-thiophene-2-carboximidamide | | Formula: | C13 H15 N3 S | | SMILES: | NCCc1sc(cc1c2ccccc2)C(N)=N | | InChi: | InChI=1S/C13H15N3S/c14-7-6-11-10(8-12(17-11)13(15)16)9-4-2-1-3-5-9/h1-5,8H,6-7,14H2,(H3,15,16) | | Synonyms: | 5-(2-aminoethyl)-4-phenylthiophene-2-carboximidamide | | Definition date: | 2021-02-25 | | Last modified: | 2022-01-20 | | Release date: | 2022-01-12 | | Identifier: | 5-(2-azanylethyl)-4-phenyl-thiophene-2-carboximidamide |
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 | | WOV | | Name: | 2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-hydroxybenzoic acid | | Formula: | C13 H13 N O3 | | SMILES: | c1(C)ccc(n1c2ccc(cc2C(O)=O)O)C | | InChi: | InChI=1S/C13H13NO3/c1-8-3-4-9(2)14(8)12-6-5-10(15)7-11(12)13(16)17/h3-7,15H,1-2H3,(H,16,17) | | Definition date: | 2020-11-02 | | Last modified: | 2022-01-14 | | Release date: | 2022-01-19 | | Identifier: | 2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-hydroxybenzoic acid |
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 | | ZPJ | | Name: | cyclopropanecarboxylic acid | | Formula: | C4 H6 O2 | | SMILES: | O=C(O)C1CC1 | | InChi: | InChI=1S/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6) | | Definition date: | 2021-05-18 | | Last modified: | 2022-01-14 | | Release date: | 2022-01-19 | | Identifier: | cyclopropanecarboxylic acid |
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 | | ZPM | | Name: | cyclobutanecarboxylic acid | | Formula: | C5 H8 O2 | | SMILES: | O=C(O)C1CCC1 | | InChi: | InChI=1S/C5H8O2/c6-5(7)4-2-1-3-4/h4H,1-3H2,(H,6,7) | | Definition date: | 2021-05-18 | | Last modified: | 2022-01-14 | | Release date: | 2022-01-19 | | Identifier: | cyclobutanecarboxylic acid |
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 | | ZPS | | Name: | cyclobutane-1,1-dicarboxylic acid | | Formula: | C6 H8 O4 | | SMILES: | O=C(O)C1(CCC1)C(O)=O | | InChi: | InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10) | | Definition date: | 2021-05-18 | | Last modified: | 2022-01-14 | | Release date: | 2022-01-19 | | Identifier: | cyclobutane-1,1-dicarboxylic acid |
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 | | VCW | | Name: | [(2S,3S,4S,5R,6S)-6-[(2R)-2,3-bis(oxidanyl)propoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid | | Formula: | C9 H18 O10 S | | SMILES: | OC[CH](O)CO[CH]1O[CH](C[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C9H18O10S/c10-1-4(11)2-18-9-8(14)7(13)6(12)5(19-9)3-20(15,16)17/h4-14H,1-3H2,(H,15,16,17)/t4-,5-,6-,7+,8-,9+/m1/s1 | | Synonyms: | sulfoquinovosyl glycerol | | Definition date: | 2021-05-05 | | Last modified: | 2022-01-14 | | Release date: | 2022-01-19 | | Identifier: | [(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[(2~{R})-2,3-bis(oxidanyl)propoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid |
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 | | XA4 | | Name: | (20R)-10,15,20-trimethyl-2-[(4-methylpiperazin-1-yl)methyl]-18,19,20,21-tetrahydro-15H,17H-12,8-(metheno)pyrazolo[3',4':2,3][1,5,10,12]oxatriazacycloheptadecino[12,11-a]benzimidazol-7(6H)-one | | Formula: | C30 H38 N8 O2 | | SMILES: | c2c1c6nc(cc(C(=O)N=C5N(CC(C)CCCOc1n(C)n2)c3c(ccc(c3)CN4CCN(CC4)C)N5)c6)C | | InChi: | InChI=1S/C30H38N8O2/c1-20-6-5-13-40-29-24(17-31-36(29)4)26-16-23(14-21(2)32-26)28(39)34-30-33-25-8-7-22(15-27(25)38(30)18-20)19-37-11-9-35(3)10-12-37/h7-8,14-17,20H,5-6,9-13,18-19H2,1-4H3,(H,33,34,39)/t20-/m1/s1 | | Definition date: | 2020-12-07 | | Last modified: | 2022-01-14 | | Release date: | 2022-01-19 | | Identifier: | (5aE,20R)-10,15,20-trimethyl-2-[(4-methylpiperazin-1-yl)methyl]-18,19,20,21-tetrahydro-15H,17H-12,8-(metheno)pyrazolo[3',4':2,3][1,5,10,12]oxatriazacycloheptadecino[12,11-a]benzimidazol-7(5H)-one |
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 | | XRP | | Name: | 3-{[(4-methylphenyl)methyl]sulfanyl}-1-phenyl-1H-1,2,4-triazole | | Formula: | C16 H15 N3 S | | SMILES: | c1cccc(c1)n2cnc(n2)SCc3ccc(cc3)C | | InChi: | InChI=1S/C16H15N3S/c1-13-7-9-14(10-8-13)11-20-16-17-12-19(18-16)15-5-3-2-4-6-15/h2-10,12H,11H2,1H3 | | Definition date: | 2021-01-07 | | Last modified: | 2022-01-14 | | Release date: | 2022-01-19 | | Identifier: | 3-{[(4-methylphenyl)methyl]sulfanyl}-1-phenyl-1H-1,2,4-triazole |
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 | | WDP | | Name: | Sequanamycin 9 | | Formula: | C61 H102 N4 O20 S | | SMILES: | CC3C(OC1C(C(/CC(C)O1)=N/OC)O)C(C(C(C(=O)OC(C(C(C(C(C(C)(OC(=O)NC(C)(CNS(c2ccccc2)(=O)=O)C)C3)=O)C)OC(=O)CC(C)C)C)C(C)COC4C(C(C(C(C)O4)O)OC)OC)C)OC5OC(CN(C(C5)C)C)C)C | | InChi: | InChI=1S/C61H102N4O20S/c1-32(2)25-45(66)81-51-39(9)50(34(4)30-77-58-54(75-18)53(74-17)47(67)42(12)80-58)83-56(70)41(11)52(82-46-26-35(5)65(16)29-37(7)78-46)38(8)49(84-57-48(68)44(64-76-19)27-36(6)79-57)33(3)28-61(15,55(69)40(51)10)85-59(71)63-60(13,14)31-62-86(72,73)43-23-21-20-22-24-43/h20-24,32-42,46-54,57-58,62,67-68H,25-31H2,1-19H3,(H,63,71)/b64-44+/t33-,34-,35+,36+,37-,38+,39-,40+,41+,42+,46-,47+,48+,49-,50+,51+,52-,53+,54+,57-,58+,61-/m0/s1 | | Definition date: | 2020-10-19 | | Last modified: | 2022-01-14 | | Release date: | 2022-01-19 | | Identifier: | (2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-2-[(2S)-1-{[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}propan-2-yl]-10-{[(2S,3R,4E,6R)-3-hydroxy-4-(methoxyimino)-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-7-[({2-methyl-1-[(phenylsulfonyl)amino]propan-2-yl}carbamoyl)oxy]-6,14-dioxo-12-{[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy}-1-oxacyclotetradecan-4-yl 3-methylbutanoate (non-preferred name) |
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 | | V4J | | Name: | 2-{[(4R)-4-hydroxyhexyl]oxy}ethyl 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate | | Formula: | C18 H32 N2 O5 S | | SMILES: | C(CCC(OCCOCCCC(CC)O)=O)CC1C2C(CS1)NC(N2)=O | | InChi: | InChI=1S/C18H32N2O5S/c1-2-13(21)6-5-9-24-10-11-25-16(22)8-4-3-7-15-17-14(12-26-15)19-18(23)20-17/h13-15,17,21H,2-12H2,1H3,(H2,19,20,23)/t13-,14+,15+,17+/m1/s1 | | Definition date: | 2020-06-25 | | Last modified: | 2022-01-14 | | Release date: | 2022-01-19 | | Identifier: | 2-{[(4R)-4-hydroxyhexyl]oxy}ethyl 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate |
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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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