 | | X3C | | Name: | 6-chloranyl-3-(2,5-dimethylpyrazol-3-yl)-1-methyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione | | Formula: | C21 H19 Cl N4 O5 | | SMILES: | Cn1nc(C)cc1N2C(=O)N(C)c3cc(c(Cl)cc3C2=O)C(=O)C4=C(O)CCCC4=O | | InChi: | InChI=1S/C21H19ClN4O5/c1-10-7-17(25(3)23-10)26-20(30)12-8-13(22)11(9-14(12)24(2)21(26)31)19(29)18-15(27)5-4-6-16(18)28/h7-9,27H,4-6H2,1-3H3 | | Definition date: | 2023-10-20 | | Last modified: | 2024-10-04 | | Release date: | 2024-10-09 | | Identifier: | 6-chloranyl-3-(2,5-dimethylpyrazol-3-yl)-1-methyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione |
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 | | X6N | | Name: | [(2~{R},3~{S},4~{R},5~{S})-2-(hydroxymethyl)-5-methoxy-4,6-bis(oxidanyl)oxan-3-yl] dihydrogen phosphate | | Formula: | C7 H15 O9 P | | SMILES: | CO[CH]1[CH](O)O[CH](CO)[CH](O[P](O)(O)=O)[CH]1O | | InChi: | InChI=1S/C7H15O9P/c1-14-6-4(9)5(16-17(11,12)13)3(2-8)15-7(6)10/h3-10H,2H2,1H3,(H2,11,12,13)/t3-,4+,5-,6+,7?/m1/s1 | | Definition date: | 2023-10-24 | | Last modified: | 2024-10-04 | | Release date: | 2024-10-09 | | Identifier: | [(2~{R},3~{S},4~{R},5~{S})-2-(hydroxymethyl)-5-methoxy-4,6-bis(oxidanyl)oxan-3-yl] dihydrogen phosphate |
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 | | ZUY | | Name: | 9-(pent-4-yn-1-yl)-8-[(2,4,6-trimethylphenyl)sulfanyl]-9H-purin-6-amine | | Formula: | C19 H21 N5 S | | SMILES: | Cc1cc(C)cc(C)c1Sc1nc2c(N)ncnc2n1CCCC#C | | InChi: | InChI=1S/C19H21N5S/c1-5-6-7-8-24-18-15(17(20)21-11-22-18)23-19(24)25-16-13(3)9-12(2)10-14(16)4/h1,9-11H,6-8H2,2-4H3,(H2,20,21,22) | | Definition date: | 2023-04-05 | | Last modified: | 2024-10-04 | | Release date: | 2024-10-09 | | Identifier: | 9-(pent-4-yn-1-yl)-8-[(2,4,6-trimethylphenyl)sulfanyl]-9H-purin-6-amine |
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 | | A1AJA | | Name: | 1-({(2P)-1-{(1R)-1-(2-bromophenyl)-3-[5-(methanesulfonamido)-2-methylanilino]-3-oxopropyl}-2-[3-(4-chlorophenoxy)phenyl]-1H-1,3-benzimidazol-6-yl}methyl)-N-methyl-D-prolinamide | | Formula: | C43 H42 Br Cl N6 O5 S | | SMILES: | CS(=O)(=O)Nc1cc(NC(=O)CC(c2ccccc2Br)n2c3cc(CN4CCCC4C(=O)NC)ccc3nc2c2cccc(Oc3ccc(Cl)cc3)c2)c(C)cc1 | | InChi: | InChI=1S/C43H42BrClN6O5S/c1-27-13-17-31(49-57(3,54)55)24-37(27)47-41(52)25-39(34-10-4-5-11-35(34)44)51-40-22-28(26-50-21-7-12-38(50)43(53)46-2)14-20-36(40)48-42(51)29-8-6-9-33(23-29)56-32-18-15-30(45)16-19-32/h4-6,8-11,13-20,22-24,38-39,49H,7,12,21,25-26H2,1-3H3,(H,46,53)(H,47,52) | | Definition date: | 2024-04-02 | | Last modified: | 2024-10-04 | | Release date: | 2024-10-09 | | Identifier: | 1-({(2P)-1-{(1R)-1-(2-bromophenyl)-3-[5-(methanesulfonamido)-2-methylanilino]-3-oxopropyl}-2-[3-(4-chlorophenoxy)phenyl]-1H-1,3-benzimidazol-6-yl}methyl)-N-methyl-D-prolinamide |
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 | | A1AJB | | Name: | (1P)-N~3'~-[(2S)-3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]-N~3~,N~3~-diethyl-4-fluoro-5'-{[4-(4-phenylbutyl)piperazin-1-yl]methyl}[1,1'-biphenyl]-3,3'-dicarboxamide | | Formula: | C43 H58 F N5 O3 | | SMILES: | CCN(CC)C(=O)c1cc(ccc1F)c1cc(cc(c1)C(=O)NC(CC1CCCCC1)C(=O)NC)CN1CCN(CCCCc2ccccc2)CC1 | | InChi: | InChI=1S/C43H58FN5O3/c1-4-49(5-2)43(52)38-30-35(19-20-39(38)44)36-26-34(31-48-24-22-47(23-25-48)21-13-12-16-32-14-8-6-9-15-32)27-37(29-36)41(50)46-40(42(51)45-3)28-33-17-10-7-11-18-33/h6,8-9,14-15,19-20,26-27,29-30,33,40H,4-5,7,10-13,16-18,21-25,28,31H2,1-3H3,(H,45,51)(H,46,50) | | Definition date: | 2024-04-02 | | Last modified: | 2024-10-04 | | Release date: | 2024-10-09 | | Identifier: | (1P)-N~3'~-[(2S)-3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]-N~3~,N~3~-diethyl-4-fluoro-5'-{[4-(4-phenylbutyl)piperazin-1-yl]methyl}[1,1'-biphenyl]-3,3'-dicarboxamide |
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 | | A1APF | | Name: | (5P)-2-amino-5-(1-methyl-1H-pyrazol-4-yl)-N-{(1R,2S)-2-[(4'-{2-[4-(2-oxoethyl)piperazin-1-yl]propan-2-yl}[1,1'-biphenyl]-4-yl)methoxy]cyclopentyl}pyridine-3-carboxamide | | Formula: | C37 H45 N7 O3 | | SMILES: | Cn1cc(cn1)c1cnc(N)c(c1)C(=O)NC1CCCC1OCc1ccc(cc1)c1ccc(cc1)C(C)(C)N1CCN(CC=O)CC1 | | InChi: | InChI=1S/C37H45N7O3/c1-37(2,44-17-15-43(16-18-44)19-20-45)31-13-11-28(12-14-31)27-9-7-26(8-10-27)25-47-34-6-4-5-33(34)41-36(46)32-21-29(22-39-35(32)38)30-23-40-42(3)24-30/h7-14,20-24,33-34H,4-6,15-19,25H2,1-3H3,(H2,38,39)(H,41,46)/t33-,34+/m1/s1 | | Definition date: | 2024-04-22 | | Last modified: | 2024-10-04 | | Release date: | 2024-10-09 | | Identifier: | (5P)-2-amino-5-(1-methyl-1H-pyrazol-4-yl)-N-{(1R,2S)-2-[(4'-{2-[4-(2-oxoethyl)piperazin-1-yl]propan-2-yl}[1,1'-biphenyl]-4-yl)methoxy]cyclopentyl}pyridine-3-carboxamide |
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 | | A1IGC | | Name: | swainsonine-configured alkyl indolizidine | | Formula: | C15 H29 N O3 | | SMILES: | CCCCCCC[CH]1[CH](O)[CH](O)[CH]2[CH](O)CCCN12 | | InChi: | InChI=1S/C15H29NO3/c1-2-3-4-5-6-8-11-14(18)15(19)13-12(17)9-7-10-16(11)13/h11-15,17-19H,2-10H2,1H3/t11?,12-,13-,14-,15+/m1/s1 | | Synonyms: | (1S,2R,8R,8aR)-3-heptyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol | | Definition date: | 2024-06-27 | | Last modified: | 2024-10-04 | | Release date: | 2024-10-09 | | Identifier: | (1~{S},2~{R},8~{R},8~{a}~{R})-3-heptyl-1,2,3,5,6,7,8,8~{a}-octahydroindolizine-1,2,8-triol |
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 | | XT9 | | Name: | 6beta-amino-17-propyl-5alpha,9alpha,13alpha-4,5-epoxymorphinan-3,14-diol | | Formula: | C19 H26 N2 O3 | | SMILES: | Oc1ccc2CC3N(CCC45C(Oc1c24)C(N)CCC35O)CCC | | InChi: | InChI=1S/C19H26N2O3/c1-2-8-21-9-7-18-15-11-3-4-13(22)16(15)24-17(18)12(20)5-6-19(18,23)14(21)10-11/h3-4,12,14,17,22-23H,2,5-10,20H2,1H3/t12-,14+,17+,18-,19-/m1/s1 | | Definition date: | 2022-12-07 | | Last modified: | 2024-10-02 | | Release date: | 2023-12-06 | | Identifier: | 6beta-amino-17-propyl-5alpha,9alpha,13alpha-4,5-epoxymorphinan-3,14-diol |
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 | | YRV | | Name: | S-[(3-methylphenyl)methyl]-L-cysteine | | Formula: | C11 H15 N O2 S | | SMILES: | O=C(O)C(N)CSCc1cccc(C)c1 | | InChi: | InChI=1S/C11H15NO2S/c1-8-3-2-4-9(5-8)6-15-7-10(12)11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)/t10-/m0/s1 | | Definition date: | 2021-03-29 | | Last modified: | 2024-10-02 | | Release date: | 2024-04-24 | | Identifier: | S-[(3-methylphenyl)methyl]-L-cysteine |
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 | | W3T | | Name: | 1-[(1~{S},5~{R})-3-[7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone | | Formula: | C35 H33 F3 N6 O3 | | SMILES: | CC(=O)N1[CH]2CC[CH]1CN(C2)c3nc(OC[C]45CCCN4C[CH](F)C5)nc6c(F)c(ncc36)c7cc(O)cc8ccc(F)c(C#C)c78 | | InChi: | InChI=1S/C35H33F3N6O3/c1-3-25-28(37)8-5-20-11-24(46)12-26(29(20)25)31-30(38)32-27(14-39-31)33(42-16-22-6-7-23(17-42)44(22)19(2)45)41-34(40-32)47-18-35-9-4-10-43(35)15-21(36)13-35/h1,5,8,11-12,14,21-23,46H,4,6-7,9-10,13,15-18H2,2H3/t21-,22-,23+,35+/m1/s1 | | Definition date: | 2023-09-19 | | Last modified: | 2024-10-02 | | Release date: | 2024-09-11 | | Identifier: | 1-[(1~{S},5~{R})-3-[7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone |
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 | | LBY | | Name: | N~6~-(tert-butoxycarbonyl)-L-lysine | | Formula: | C11 H22 N2 O4 | | SMILES: | O=C(OC(C)(C)C)NCCCCC(C(=O)O)N | | InChi: | InChI=1S/C11H22N2O4/c1-11(2,3)17-10(16)13-7-5-4-6-8(12)9(14)15/h8H,4-7,12H2,1-3H3,(H,13,16)(H,14,15)/t8-/m0/s1 | | Definition date: | 2005-07-05 | | Last modified: | 2024-10-02 | | Identifier: | N~6~-(tert-butoxycarbonyl)-L-lysine |
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 | | A1ADY | | Name: | (2~{S})-2-azanyl-3-[2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]propan-1-ol | | Formula: | C9 H10 N2 O4 | | SMILES: | O=[N+]([O-])c1ccccc1CC(N)C(=O)O | | InChi: | InChI=1S/C9H10N2O4/c10-7(9(12)13)5-6-3-1-2-4-8(6)11(14)15/h1-4,7H,5,10H2,(H,12,13)/t7-/m0/s1 | | Definition date: | 2024-01-29 | | Last modified: | 2024-10-02 | | Release date: | 2024-03-13 | | Identifier: | 2-nitro-L-phenylalanine |
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 | | A1ADZ | | Name: | (2S)-2-amino-3-(2-methoxyphenyl)propan-1-ol | | Formula: | C10 H13 N O3 | | SMILES: | COc1ccccc1CC(N)C(=O)O | | InChi: | InChI=1S/C10H13NO3/c1-14-9-5-3-2-4-7(9)6-8(11)10(12)13/h2-5,8H,6,11H2,1H3,(H,12,13)/t8-/m0/s1 | | Definition date: | 2024-01-29 | | Last modified: | 2024-10-02 | | Release date: | 2024-03-13 | | Identifier: | 2-methoxy-L-phenylalanine |
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 | | A1L0C | | Name: | [(1R)-1-[(1-cyclohexyl-1,2,3-triazol-4-yl)carbonylamino]-3-methyl-butyl]boronic acid | | Formula: | C14 H25 B N4 O3 | | SMILES: | CC(C)C[CH](NC(=O)c1cn(nn1)C2CCCCC2)B(O)O | | InChi: | InChI=1S/C14H25BN4O3/c1-10(2)8-13(15(21)22)16-14(20)12-9-19(18-17-12)11-6-4-3-5-7-11/h9-11,13,21-22H,3-8H2,1-2H3,(H,16,20)/t13-/m0/s1 | | Definition date: | 2024-04-09 | | Last modified: | 2024-10-02 | | Release date: | 2024-07-31 | | Identifier: | [(1~{R})-1-[(1-cyclohexyl-1,2,3-triazol-4-yl)carbonylamino]-3-methyl-butyl]boronic acid |
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 | | A1L0D | | Name: | [(~{R})-cyclohexyl-[(1-cyclohexyl-1,2,3-triazol-4-yl)carbonylamino]methyl]boronic acid | | Formula: | C16 H27 B N4 O3 | | SMILES: | OB(O)[CH](NC(=O)c1cn(nn1)C2CCCCC2)C3CCCCC3 | | InChi: | InChI=1S/C16H27BN4O3/c22-16(18-15(17(23)24)12-7-3-1-4-8-12)14-11-21(20-19-14)13-9-5-2-6-10-13/h11-13,15,23-24H,1-10H2,(H,18,22)/t15-/m0/s1 | | Definition date: | 2024-04-09 | | Last modified: | 2024-10-02 | | Release date: | 2024-07-31 | | Identifier: | [(~{R})-cyclohexyl-[(1-cyclohexyl-1,2,3-triazol-4-yl)carbonylamino]methyl]boronic acid |
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 | | I6W | | Name: | ethyl 5'-formyl[2,2'-bipyridine]-5-carboxylate | | Formula: | C14 H12 N2 O4 | | SMILES: | O=C(OCC)c1cnc(cc1)c1ncc(C=O)cc1 | | InChi: | InChI=1S/C14H12N2O4/c1-2-20-14(19)10-4-6-12(16-8-10)11-5-3-9(7-15-11)13(17)18/h3-8H,2H2,1H3,(H,17,18) | | Definition date: | 2022-01-20 | | Last modified: | 2024-10-02 | | Release date: | 2022-04-20 | | Identifier: | ethyl 5'-formyl[2,2'-bipyridine]-5-carboxylate |
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 | | I77 | | Name: | 5'-(hydrazinecarbonyl)[2,2'-bipyridine]-5-carboxamide | | Formula: | C12 H11 N5 O2 | | SMILES: | NC(=O)c1cnc(cc1)c1ccc(cn1)C(=O)NN | | InChi: | InChI=1S/C12H11N5O2/c13-11(18)7-1-3-9(15-5-7)10-4-2-8(6-16-10)12(19)17-14/h1-6H,14H2,(H2,13,18)(H,17,19) | | Definition date: | 2022-01-20 | | Last modified: | 2024-10-02 | | Release date: | 2022-04-20 | | Identifier: | 5'-(hydrazinecarbonyl)[2,2'-bipyridine]-5-carboxamide |
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 | | T81 | | Name: | 1-{4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one | | Formula: | C11 H15 Br N2 O S | | SMILES: | N1(CCN(CC1)C(C)=O)Cc2ccc(s2)Br | | InChi: | InChI=1S/C11H15BrN2OS/c1-9(15)14-6-4-13(5-7-14)8-10-2-3-11(12)16-10/h2-3H,4-8H2,1H3 | | Definition date: | 2020-03-16 | | Last modified: | 2024-09-27 | | Release date: | 2020-03-25 | | Identifier: | 1-{4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one |
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 | | U1A | | Name: | 1-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one | | Formula: | C13 H18 N2 O3 S | | SMILES: | N1(CCN(CC1)S(c2ccc(cc2)C)(=O)=O)C(=O)C | | InChi: | InChI=1S/C13H18N2O3S/c1-11-3-5-13(6-4-11)19(17,18)15-9-7-14(8-10-15)12(2)16/h3-6H,7-10H2,1-2H3 | | Definition date: | 2020-04-08 | | Last modified: | 2024-09-27 | | Release date: | 2020-04-15 | | Identifier: | 1-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one |
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 | | U1B | | Name: | 4-nitro-3-[(3S)-3-oxidanylpiperidin-1-yl]benzaldehyde | | Formula: | C12 H14 N2 O4 | | SMILES: | O[CH]1CCCN(C1)c2cc(C=O)ccc2[N](=O)=O | | InChi: | InChI=1S/C12H14N2O4/c15-8-9-3-4-11(14(17)18)12(6-9)13-5-1-2-10(16)7-13/h3-4,6,8,10,16H,1-2,5,7H2/t10-/m0/s1 | | Synonyms: | 4-nitro-3-[(3~{S})-3-oxidanylpiperidin-1-yl]benzaldehyde | | Definition date: | 2021-01-17 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-09 | | Identifier: | 4-nitro-3-[(3~{S})-3-oxidanylpiperidin-1-yl]benzaldehyde |
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 | | ZI3 | | Name: | N-[3-(4-chlorophenyl)oxetan-3-yl]-1-propanoyl-1,2,3,4-tetrahydroquinoline-5-carboxamide | | Formula: | C22 H23 Cl N2 O3 | | SMILES: | O=C(NC1(COC1)c1ccc(Cl)cc1)c1cccc2N(CCCc21)C(=O)CC | | InChi: | InChI=1S/C22H23ClN2O3/c1-2-20(26)25-12-4-6-17-18(5-3-7-19(17)25)21(27)24-22(13-28-14-22)15-8-10-16(23)11-9-15/h3,5,7-11H,2,4,6,12-14H2,1H3,(H,24,27) | | Definition date: | 2023-06-23 | | Last modified: | 2024-09-27 | | Release date: | 2023-07-05 | | Identifier: | N-[3-(4-chlorophenyl)oxetan-3-yl]-1-propanoyl-1,2,3,4-tetrahydroquinoline-5-carboxamide |
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 | | WKE | | Name: | (2~{R})-~{N}-[(2~{R},3~{S},4~{S},5~{R},6~{R})-5-acetamido-2-methyl-4,6-bis(oxidanyl)oxan-3-yl]-2,3-bis(oxidanyl)propanamide | | Formula: | C11 H20 N2 O7 | | SMILES: | C[CH]1O[CH](O)[CH](NC(C)=O)[CH](O)[CH]1NC(=O)[CH](O)CO | | InChi: | InChI=1S/C11H20N2O7/c1-4-7(13-10(18)6(16)3-14)9(17)8(11(19)20-4)12-5(2)15/h4,6-9,11,14,16-17,19H,3H2,1-2H3,(H,12,15)(H,13,18)/t4-,6-,7-,8-,9+,11-/m1/s1 | | Definition date: | 2023-05-17 | | Last modified: | 2024-09-27 | | Release date: | 2024-04-03 | | Identifier: | (2~{R})-~{N}-[(2~{R},3~{S},4~{S},5~{R},6~{R})-5-acetamido-2-methyl-4,6-bis(oxidanyl)oxan-3-yl]-2,3-bis(oxidanyl)propanamide |
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 | | UST | | Name: | 4-(2,3-dihydroindol-1-ylsulfonyl)benzaldehyde | | Formula: | C15 H13 N O3 S | | SMILES: | O=Cc1ccc(cc1)[S](=O)(=O)N2CCc3ccccc23 | | InChi: | InChI=1S/C15H13NO3S/c17-11-12-5-7-14(8-6-12)20(18,19)16-10-9-13-3-1-2-4-15(13)16/h1-8,11H,9-10H2 | | Definition date: | 2021-03-15 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-09 | | Identifier: | 4-(2,3-dihydroindol-1-ylsulfonyl)benzaldehyde |
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 | | VNW | | Name: | 8-azanyl-4-methylselanyl-quinoline-2-carboxylic acid | | Formula: | C11 H10 N2 O2 Se | | SMILES: | C[Se]c1cc(nc2c(N)cccc12)C(O)=O | | InChi: | InChI=1S/C11H10N2O2Se/c1-16-9-5-8(11(14)15)13-10-6(9)3-2-4-7(10)12/h2-5H,12H2,1H3,(H,14,15) | | Definition date: | 2023-09-14 | | Last modified: | 2024-09-27 | | Release date: | 2023-10-11 | | Identifier: | 8-azanyl-4-methylselanyl-quinoline-2-carboxylic acid |
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 | | T84 | | Name: | 1-{4-[(thiophen-3-yl)methyl]piperazin-1-yl}ethan-1-one | | Formula: | C11 H16 N2 O S | | SMILES: | N1(CCN(CC1)C(C)=O)Cc2ccsc2 | | InChi: | InChI=1S/C11H16N2OS/c1-10(14)13-5-3-12(4-6-13)8-11-2-7-15-9-11/h2,7,9H,3-6,8H2,1H3 | | Definition date: | 2020-03-16 | | Last modified: | 2024-09-27 | | Release date: | 2020-03-25 | | Identifier: | 1-{4-[(thiophen-3-yl)methyl]piperazin-1-yl}ethan-1-one |
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