 | | U1Q | | Name: | 5-fluoranylpyridin-2-amine | | Formula: | C5 H5 F N2 | | SMILES: | Nc1ccc(F)cn1 | | InChi: | InChI=1S/C5H5FN2/c6-4-1-2-5(7)8-3-4/h1-3H,(H2,7,8) | | Definition date: | 2021-01-18 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | 5-fluoranylpyridin-2-amine |
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 | | U1Z | | Name: | 4-[5-(1-methylpyrazol-4-yl)-3-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-4-yl]benzenecarbonitrile | | Formula: | C20 H19 N7 | | SMILES: | Cn1cc(CCn2cnc(c3cnn(C)c3)c2c4ccc(cc4)C#N)cn1 | | InChi: | InChI=1S/C20H19N7/c1-25-12-16(10-23-25)7-8-27-14-22-19(18-11-24-26(2)13-18)20(27)17-5-3-15(9-21)4-6-17/h3-6,10-14H,7-8H2,1-2H3 | | Synonyms: | BAZ2-ICR | | Definition date: | 2021-01-18 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | 4-[5-(1-methylpyrazol-4-yl)-3-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-4-yl]benzenecarbonitrile |
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 | | UGW | | Name: | 2,4-di~{tert}-butylphenol | | Formula: | C14 H22 O | | SMILES: | CC(C)(C)c1ccc(O)c(c1)C(C)(C)C | | InChi: | InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3 | | Definition date: | 2021-02-22 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | 2,4-di~{tert}-butylphenol |
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 | | ZKS | | Name: | (1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate | | Formula: | C6 H19 O27 P7 | | SMILES: | O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)OP(=O)(O)O | | InChi: | InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-/m1/s1 | | Definition date: | 2021-05-03 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | (1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate |
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 | | U2E | | Name: | methyl 5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]-2-(2-piperazin-1-ylethoxy)benzoate | | Formula: | C25 H31 N3 O6 | | SMILES: | CCOc1ccc(cc1NC(=O)c2ccc(OCCN3CCNCC3)c(c2)C(=O)OC)C(C)=O | | InChi: | InChI=1S/C25H31N3O6/c1-4-33-23-8-5-18(17(2)29)16-21(23)27-24(30)19-6-7-22(20(15-19)25(31)32-3)34-14-13-28-11-9-26-10-12-28/h5-8,15-16,26H,4,9-14H2,1-3H3,(H,27,30) | | Definition date: | 2021-01-19 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | methyl 5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]-2-(2-piperazin-1-ylethoxy)benzoate |
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 | | U2K | | Name: | 1-[3-(6-Methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)indol-1-yl]ethanone | | Formula: | C16 H15 N3 O2 | | SMILES: | CC(=O)n1cc(c2ccccc12)c3c(C)nn4CCOc34 | | InChi: | InChI=1S/C16H15N3O2/c1-10-15(16-19(17-10)7-8-21-16)13-9-18(11(2)20)14-6-4-3-5-12(13)14/h3-6,9H,7-8H2,1-2H3 | | Definition date: | 2021-01-19 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | 1-[3-(6-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)indol-1-yl]ethanone |
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 | | U2Q | | Name: | 2-[(3-Nitro-2-pyridyl)thio]acetic acid | | Formula: | C7 H6 N2 O4 S | | SMILES: | OC(=O)CSc1ncccc1[N+]([O-])=O | | InChi: | InChI=1S/C7H6N2O4S/c10-6(11)4-14-7-5(9(12)13)2-1-3-8-7/h1-3H,4H2,(H,10,11) | | Synonyms: | 2-[3-[bis(oxidanyl)amino]pyridin-2-yl]sulfanylethanoic acid | | Definition date: | 2021-01-19 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | 2-(3-nitropyridin-2-yl)sulfanylethanoic acid |
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 | | U2T | | Name: | 3-(4-~{tert}-butylphenyl)-1,2,4-oxadiazole-5-carbohydrazide | | Formula: | C13 H16 N4 O2 | | SMILES: | CC(C)(C)c1ccc(cc1)c2noc(n2)C(=O)NN | | InChi: | InChI=1S/C13H16N4O2/c1-13(2,3)9-6-4-8(5-7-9)10-15-12(19-17-10)11(18)16-14/h4-7H,14H2,1-3H3,(H,16,18) | | Definition date: | 2021-01-19 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | 3-(4-~{tert}-butylphenyl)-1,2,4-oxadiazole-5-carbohydrazide |
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 | | U2W | | Name: | 4,5-bis(chloranyl)-3-nitro-1~{H}-pyridazin-6-one | | Formula: | C4 H Cl2 N3 O3 | | SMILES: | ClC1=C(Cl)C(=NNC1=O)[N](=O)=O | | InChi: | InChI=1S/C4HCl2N3O3/c5-1-2(6)4(10)8-7-3(1)9(11)12/h(H,8,10) | | Definition date: | 2021-01-19 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | 4,5-bis(chloranyl)-3-nitro-1~{H}-pyridazin-6-one |
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 | | VQA | | Name: | 10-[(3aR,6R,6aR)-6-hydroxy-3-phenyl-3a-(1-phenylethenyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid | | Formula: | C32 H40 O3 | | SMILES: | c4ccc(C(=C)/C31C(CC(CCCCCCCCCC(O)=O)=C1c2ccccc2)C(O)CC3)cc4 | | InChi: | InChI=1S/C32H40O3/c1-24(25-15-10-7-11-16-25)32-22-21-29(33)28(32)23-27(31(32)26-17-12-8-13-18-26)19-9-5-3-2-4-6-14-20-30(34)35/h7-8,10-13,15-18,28-29,33H,1-6,9,14,19-23H2,(H,34,35)/t28-,29+,32-/m0/s1 | | Definition date: | 2020-09-08 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | 10-[(3aR,6R,6aR)-6-hydroxy-3-phenyl-3a-(1-phenylethenyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid |
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 | | U35 | | Name: | (2~{S})-3-methyl-2-[pentanoyl-[[4-[2-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid | | Formula: | C24 H29 N5 O3 | | SMILES: | CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[CH](C(C)C)C(O)=O | | InChi: | InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 | | Synonyms: | (2~{S})-3-methyl-2-[pentanoyl-[[4-[2-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid | | Definition date: | 2021-01-19 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | (2~{S})-3-methyl-2-[pentanoyl-[[4-[2-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid |
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 | | U3N | | Name: | 1-(4-fluorophenyl)-3-(4-sulfamoylphenyl)selenourea | | Formula: | C13 H12 F N3 O2 S Se | | SMILES: | N[S](=O)(=O)c1ccc(NC(=[Se])Nc2ccc(F)cc2)cc1 | | InChi: | InChI=1S/C13H12FN3O2SSe/c14-9-1-3-10(4-2-9)16-13(21)17-11-5-7-12(8-6-11)20(15,18)19/h1-8H,(H2,15,18,19)(H2,16,17,21) | | Definition date: | 2021-01-19 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | 1-(4-fluorophenyl)-3-(4-sulfamoylphenyl)selenourea |
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 | | VQY | | Name: | 9-[(3~{a}~{R},6~{R},6~{a}~{R})-6-oxidanyl-3-phenyl-3~{a}-(1-phenylethenyl)-4,5,6,6~{a}-tetrahydro-1~{H}-pentalen-2-yl]nonyl 2-(trimethyl-$l^{4}-azanyl)ethyl hydrogen phosphate | | Formula: | C36 H53 N O5 P | | SMILES: | c4ccc(C(/C31C(CC(=C1c2ccccc2)CCCCCCCCCOP(OCC[N+](C)(C)C)(=O)O)C(O)CC3)=C)cc4 | | InChi: | InChI=1S/C36H52NO5P/c1-29(30-18-13-10-14-19-30)36-24-23-34(38)33(36)28-32(35(36)31-20-15-11-16-21-31)22-12-8-6-5-7-9-17-26-41-43(39,40)42-27-25-37(2,3)4/h10-11,13-16,18-21,33-34,38H,1,5-9,12,17,22-28H2,2-4H3/p+1/t33-,34+,36-/m0/s1 | | Definition date: | 2020-09-09 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | 2-{[(S)-hydroxy({9-[(3aR,6R,6aR)-6-hydroxy-3-phenyl-3a-(1-phenylethenyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]nonyl}oxy)phosphoryl]oxy}-N,N,N-trimethylethan-1-aminium |
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 | | U3Q | | Name: | 1-Naphthalenepentanoic acid | | Formula: | C15 H16 O2 | | SMILES: | OC(=O)CCCCc1cccc2ccccc12 | | InChi: | InChI=1S/C15H16O2/c16-15(17)11-4-2-7-13-9-5-8-12-6-1-3-10-14(12)13/h1,3,5-6,8-10H,2,4,7,11H2,(H,16,17) | | Synonyms: | 5-naphthalen-1-ylpentanoic acid | | Definition date: | 2021-01-19 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | 5-naphthalen-1-ylpentanoic acid |
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 | | U3T | | Name: | 6-(2-prop-2-ynoxyphenyl)hexanoic acid | | Formula: | C15 H18 O3 | | SMILES: | OC(=O)CCCCCc1ccccc1OCC#C | | InChi: | InChI=1S/C15H18O3/c1-2-12-18-14-10-7-6-9-13(14)8-4-3-5-11-15(16)17/h1,6-7,9-10H,3-5,8,11-12H2,(H,16,17) | | Synonyms: | Benzenehexanoic acid, 2-(2-propyn-1-yloxy)- | | Definition date: | 2021-01-19 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | 6-(2-prop-2-ynoxyphenyl)hexanoic acid |
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 | | U3W | | Name: | 2-methyl-4-(phenylmethyl)-1,2,4-thiadiazolidine-3,5-dione | | Formula: | C10 H10 N2 O2 S | | SMILES: | CN1SC(=O)N(Cc2ccccc2)C1=O | | InChi: | InChI=1S/C10H10N2O2S/c1-11-9(13)12(10(14)15-11)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3 | | Definition date: | 2021-01-20 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | 2-methyl-4-(phenylmethyl)-1,2,4-thiadiazolidine-3,5-dione |
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 | | U4K | | Name: | 2-isoquinolin-1-ylsulfanylethanoic acid | | Formula: | C11 H9 N O2 S | | SMILES: | OC(=O)CSc1nccc2ccccc12 | | InChi: | InChI=1S/C11H9NO2S/c13-10(14)7-15-11-9-4-2-1-3-8(9)5-6-12-11/h1-6H,7H2,(H,13,14) | | Synonyms: | (Isoquinolin-1-ylsulfanyl)-acetic acid | | Definition date: | 2021-01-21 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | 2-isoquinolin-1-ylsulfanylethanoic acid |
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 | | U4T | | Name: | 4H,5H-naphtho[1,2-b]thiophene-2-carboxylic acid | | Formula: | C13 H10 O2 S | | SMILES: | OC(=O)c1sc2c(CCc3ccccc23)c1 | | InChi: | InChI=1S/C13H10O2S/c14-13(15)11-7-9-6-5-8-3-1-2-4-10(8)12(9)16-11/h1-4,7H,5-6H2,(H,14,15) | | Synonyms: | 4,5-Dihydronaphtho[1,2-b]thiophene-2-carboxylic acid | | Definition date: | 2021-01-21 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid |
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 | | U58 | | Name: | 3-(quinazolin-4-ylsulfanyl)propanoic acid | | Formula: | C11 H10 N2 O2 S | | SMILES: | OC(=O)CCSc1ncnc2ccccc12 | | InChi: | InChI=1S/C11H10N2O2S/c14-10(15)5-6-16-11-8-3-1-2-4-9(8)12-7-13-11/h1-4,7H,5-6H2,(H,14,15) | | Synonyms: | 3-quinazolin-4-ylsulfanylpropanoic acid | | Definition date: | 2021-01-21 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | 3-quinazolin-4-ylsulfanylpropanoic acid |
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 | | U5B | | Name: | 2-(1,2-dihydroacenaphthylen-5-ylsulfanyl)ethanoic acid | | Formula: | C14 H12 O2 S | | SMILES: | OC(=O)CSc1ccc2CCc3cccc1c23 | | InChi: | InChI=1S/C14H12O2S/c15-13(16)8-17-12-7-6-10-5-4-9-2-1-3-11(12)14(9)10/h1-3,6-7H,4-5,8H2,(H,15,16) | | Synonyms: | (Acenaphthen-5-ylsulfanyl)-acetic acid | | Definition date: | 2021-01-21 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | 2-(1,2-dihydroacenaphthylen-5-ylsulfanyl)ethanoic acid |
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 | | U5E | | Name: | N-methyl-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide | | Formula: | C14 H13 N O S | | SMILES: | CNC(=O)c1sc2c(CCc3ccccc23)c1 | | InChi: | InChI=1S/C14H13NOS/c1-15-14(16)12-8-10-7-6-9-4-2-3-5-11(9)13(10)17-12/h2-5,8H,6-7H2,1H3,(H,15,16) | | Synonyms: | ~{N}-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide | | Definition date: | 2021-01-22 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | ~{N}-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide |
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 | | 80X | | Name: | N-(3-chlorophenyl)-2-[(2R)-1-ethanoyl-3-oxidanylidene-piperazin-2-yl]ethanamide | | Formula: | C14 H16 Cl N3 O3 | | SMILES: | CC(=O)N1CCNC(=O)[CH]1CC(=O)Nc2cccc(Cl)c2 | | InChi: | InChI=1S/C14H16ClN3O3/c1-9(19)18-6-5-16-14(21)12(18)8-13(20)17-11-4-2-3-10(15)7-11/h2-4,7,12H,5-6,8H2,1H3,(H,16,21)(H,17,20)/t12-/m1/s1 | | Definition date: | 2021-11-09 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | ~{N}-(3-chlorophenyl)-2-[(2~{R})-1-ethanoyl-3-oxidanylidene-piperazin-2-yl]ethanamide |
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 | | 83E | | Name: | N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[([1,1'-biphenyl]-4-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-L-leucinamide | | Formula: | C49 H67 N5 O6 | | SMILES: | O=C(CCC(CCc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)N(C)C)N1C(=O)C=C(OC)C1Cc1ccc(cc1)c1ccccc1 | | InChi: | InChI=1S/C49H67N5O6/c1-32(2)28-40(51-48(58)41(29-33(3)4)52-49(59)46(34(5)6)53(7)8)47(57)50-39(25-22-35-16-12-10-13-17-35)26-27-44(55)54-42(43(60-9)31-45(54)56)30-36-20-23-38(24-21-36)37-18-14-11-15-19-37/h10-21,23-24,31-34,39-42,46H,22,25-30H2,1-9H3,(H,50,57)(H,51,58)(H,52,59)/t39-,40-,41-,42-,46-/m0/s1 | | Definition date: | 2021-09-03 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[([1,1'-biphenyl]-4-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-L-leucinamide |
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 | | 83K | | Name: | N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[(1H-indol-3-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-L-leucinamide | | Formula: | C45 H64 N6 O6 | | SMILES: | O=C(CCC(CCc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)N(C)C)N1C(=O)C=C(OC)C1Cc1c[NH]c2ccccc12 | | InChi: | InChI=1S/C45H64N6O6/c1-28(2)23-36(48-44(55)37(24-29(3)4)49-45(56)42(30(5)6)50(7)8)43(54)47-33(20-19-31-15-11-10-12-16-31)21-22-40(52)51-38(39(57-9)26-41(51)53)25-32-27-46-35-18-14-13-17-34(32)35/h10-18,26-30,33,36-38,42,46H,19-25H2,1-9H3,(H,47,54)(H,48,55)(H,49,56)/t33-,36-,37-,38-,42-/m0/s1 | | Definition date: | 2021-09-03 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[(1H-indol-3-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-L-leucinamide |
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 | | 83V | | Name: | (4S)-4-amino-6-phenylhexanoic acid | | Formula: | C12 H17 N O2 | | SMILES: | O=C(O)CCC(N)CCc1ccccc1 | | InChi: | InChI=1S/C12H17NO2/c13-11(8-9-12(14)15)7-6-10-4-2-1-3-5-10/h1-5,11H,6-9,13H2,(H,14,15)/t11-/m0/s1 | | Definition date: | 2021-09-03 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | (4S)-4-amino-6-phenylhexanoic acid |
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