 | | YRQ | | Name: | [(2S)-1-hydroxypropan-2-yl]phosphonic acid | | Formula: | C3 H9 O4 P | | SMILES: | CC(CO)P(=O)(O)O | | InChi: | InChI=1S/C3H9O4P/c1-3(2-4)8(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/t3-/m0/s1 | | Definition date: | 2023-02-17 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | [(2S)-1-hydroxypropan-2-yl]phosphonic acid |
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 | | WDE | | Name: | 3-{[(E)-anilino(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]sulfanyl}propanoic acid | | Formula: | C18 H16 N2 O3 S | | SMILES: | O=C(O)CCSC(Nc1ccccc1)=C1/c2ccccc2NC1=O | | InChi: | InChI=1S/C18H16N2O3S/c21-15(22)10-11-24-18(19-12-6-2-1-3-7-12)16-13-8-4-5-9-14(13)20-17(16)23/h1-9,19H,10-11H2,(H,20,23)(H,21,22)/b18-16+ | | Definition date: | 2023-05-12 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | 3-{[(E)-anilino(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]sulfanyl}propanoic acid |
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 | | WER | | Name: | (3M,6P)-N-methyl-6-(3-methylthiophen-2-yl)-4-phenyl-N-(propan-2-yl)-3-(1H-tetrazol-5-yl)pyridin-2-amine | | Formula: | C21 H22 N6 S | | SMILES: | Cc1ccsc1c1nc(N(C)C(C)C)c(c2nnn[NH]2)c(c1)c1ccccc1 | | InChi: | InChI=1S/C21H22N6S/c1-13(2)27(4)21-18(20-23-25-26-24-20)16(15-8-6-5-7-9-15)12-17(22-21)19-14(3)10-11-28-19/h5-13H,1-4H3,(H,23,24,25,26) | | Definition date: | 2023-05-12 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | (3M,6P)-N-methyl-6-(3-methylthiophen-2-yl)-4-phenyl-N-(propan-2-yl)-3-(1H-tetrazol-5-yl)pyridin-2-amine |
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 | | WF6 | | Name: | 5-[(2-chlorophenoxy)methyl]-4-(propan-2-yl)-4H-1,2,4-triazole-3-thiol | | Formula: | C12 H14 Cl N3 O S | | SMILES: | Sc1nnc(COc2ccccc2Cl)n1C(C)C | | InChi: | InChI=1S/C12H14ClN3OS/c1-8(2)16-11(14-15-12(16)18)7-17-10-6-4-3-5-9(10)13/h3-6,8H,7H2,1-2H3,(H,15,18) | | Definition date: | 2023-05-12 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | 5-[(2-chlorophenoxy)methyl]-4-(propan-2-yl)-4H-1,2,4-triazole-3-thiol |
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 | | WZ8 | | Name: | 2-[(3R)-piperidin-3-yl]oxy-8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine | | Formula: | C23 H28 N8 O | | SMILES: | CC(C)c1cnn2c(NCc3ccccc3n4cccn4)nc(O[CH]5CCCNC5)nc12 | | InChi: | InChI=1S/C23H28N8O/c1-16(2)19-15-27-31-21(19)28-23(32-18-8-5-10-24-14-18)29-22(31)25-13-17-7-3-4-9-20(17)30-12-6-11-26-30/h3-4,6-7,9,11-12,15-16,18,24H,5,8,10,13-14H2,1-2H3,(H,25,28,29)/t18-/m1/s1 | | Definition date: | 2023-05-24 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | 2-[(3~{R})-piperidin-3-yl]oxy-8-propan-2-yl-~{N}-[(2-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine |
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 | | VLQ | | Name: | 6-chloro-4-phenyl-2-(propan-2-yl)quinoline-3-carboxylic acid | | Formula: | C19 H16 Cl N O2 | | SMILES: | O=C(O)c1c(c2cc(Cl)ccc2nc1C(C)C)c1ccccc1 | | InChi: | InChI=1S/C19H16ClNO2/c1-11(2)18-17(19(22)23)16(12-6-4-3-5-7-12)14-10-13(20)8-9-15(14)21-18/h3-11H,1-2H3,(H,22,23) | | Definition date: | 2023-05-09 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | 6-chloro-4-phenyl-2-(propan-2-yl)quinoline-3-carboxylic acid |
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 | | WJ3 | | Name: | 2,6-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol | | Formula: | C9 H4 Cl2 F6 O2 | | SMILES: | Clc1cc(cc(Cl)c1O)C(O)(C(F)(F)F)C(F)(F)F | | InChi: | InChI=1S/C9H4Cl2F6O2/c10-4-1-3(2-5(11)6(4)18)7(19,8(12,13)14)9(15,16)17/h1-2,18-19H | | Definition date: | 2023-05-15 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | 2,6-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol |
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 | | VM8 | | Name: | 5-(2-methyl-1-phenyl-propan-2-yl)imidazo[2,1-a]isoquinoline | | Formula: | C21 H20 N2 | | SMILES: | CC(C)(Cc1ccccc1)c2cc3ccccc3c4nccn24 | | InChi: | InChI=1S/C21H20N2/c1-21(2,15-16-8-4-3-5-9-16)19-14-17-10-6-7-11-18(17)20-22-12-13-23(19)20/h3-14H,15H2,1-2H3 | | Definition date: | 2023-03-20 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | 5-(2-methyl-1-phenyl-propan-2-yl)imidazo[2,1-a]isoquinoline |
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 | | WL0 | | Name: | 3-[(4-phenyl-5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1-sulfonic acid | | Formula: | C11 H12 N2 O3 S4 | | SMILES: | S=C1SC(=NN1c1ccccc1)SCCCS(=O)(=O)O | | InChi: | InChI=1S/C11H12N2O3S4/c14-20(15,16)8-4-7-18-10-12-13(11(17)19-10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,14,15,16) | | Definition date: | 2023-05-15 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | 3-[(4-phenyl-5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1-sulfonic acid |
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 | | SGO | | Name: | (3S)-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid | | Formula: | C22 H25 N O3 | | SMILES: | Cc1ccc(cc1)[CH](CC(O)=O)NC(=O)Cc2ccc3CCCCc3c2 | | InChi: | InChI=1S/C22H25NO3/c1-15-6-9-18(10-7-15)20(14-22(25)26)23-21(24)13-16-8-11-17-4-2-3-5-19(17)12-16/h6-12,20H,2-5,13-14H2,1H3,(H,23,24)(H,25,26)/t20-/m0/s1 | | Definition date: | 2023-04-12 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | (3~{S})-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid |
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 | | SIU | | Name: | (2R,3S)-2-methyl-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid | | Formula: | C23 H27 N O3 | | SMILES: | C[CH]([CH](NC(=O)Cc1ccc2CCCCc2c1)c3ccc(C)cc3)C(O)=O | | InChi: | InChI=1S/C23H27NO3/c1-15-7-10-19(11-8-15)22(16(2)23(26)27)24-21(25)14-17-9-12-18-5-3-4-6-20(18)13-17/h7-13,16,22H,3-6,14H2,1-2H3,(H,24,25)(H,26,27)/t16-,22+/m1/s1 | | Definition date: | 2023-04-12 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | (2~{R},3~{S})-2-methyl-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid |
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 | | SW6 | | Name: | 2-[4-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-3-methyl-5-propanoyl-thiophen-2-yl]ethyl dihydrogen phosphate | | Formula: | C16 H22 N3 O5 P S | | SMILES: | CCC(=O)c1sc(CCO[P](O)(O)=O)c(C)c1Cc2cnc(C)nc2N | | InChi: | InChI=1S/C16H22N3O5PS/c1-4-13(20)15-12(7-11-8-18-10(3)19-16(11)17)9(2)14(26-15)5-6-24-25(21,22)23/h8H,4-7H2,1-3H3,(H2,17,18,19)(H2,21,22,23) | | Definition date: | 2022-12-19 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | 2-[4-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-3-methyl-5-propanoyl-thiophen-2-yl]ethyl dihydrogen phosphate |
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 | | T6I | | Name: | (2R,3S)-3-[[(2S)-2-fluoranyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid | | Formula: | C23 H26 F N O3 | | SMILES: | C[CH]([CH](NC(=O)[CH](F)c1ccc2CCCCc2c1)c3ccc(C)cc3)C(O)=O | | InChi: | InChI=1S/C23H26FNO3/c1-14-7-9-17(10-8-14)21(15(2)23(27)28)25-22(26)20(24)19-12-11-16-5-3-4-6-18(16)13-19/h7-13,15,20-21H,3-6H2,1-2H3,(H,25,26)(H,27,28)/t15-,20+,21+/m1/s1 | | Definition date: | 2023-04-20 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | (2~{R},3~{S})-3-[[(2~{S})-2-fluoranyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid |
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 | | LE0 | | Name: | {[3-(trifluoromethyl)phenyl]methyl}propanedioic acid | | Formula: | C11 H9 F3 O4 | | SMILES: | FC(F)(F)c1cccc(CC(C(=O)O)C(=O)O)c1 | | InChi: | InChI=1S/C11H9F3O4/c12-11(13,14)7-3-1-2-6(4-7)5-8(9(15)16)10(17)18/h1-4,8H,5H2,(H,15,16)(H,17,18) | | Definition date: | 2022-03-03 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | {[3-(trifluoromethyl)phenyl]methyl}propanedioic acid |
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 | | M8I | | Name: | 3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid | | Formula: | C20 H17 F N2 O3 | | SMILES: | NC(=O)c1ccc(cc1)n1c(ccc1CCC(=O)O)c1ccc(F)cc1 | | InChi: | InChI=1S/C20H17FN2O3/c21-15-5-1-13(2-6-15)18-11-9-17(10-12-19(24)25)23(18)16-7-3-14(4-8-16)20(22)26/h1-9,11H,10,12H2,(H2,22,26)(H,24,25) | | Definition date: | 2023-05-05 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | 3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid |
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 | | 64X | | Name: | 5-bromo-L-tryptophan | | Formula: | C11 H11 Br N2 O2 | | SMILES: | N[CH](Cc1c[nH]c2ccc(Br)cc12)C(O)=O | | InChi: | InChI=1S/C11H11BrN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1 | | Definition date: | 2023-01-12 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | (2~{S})-2-azanyl-3-(5-bromanyl-1~{H}-indol-3-yl)propanoic acid |
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 | | N1I | | Name: | 3-[5-(3,5-dichlorophenyl)-2H-tetrazol-2-yl]propanoic acid | | Formula: | C10 H8 Cl2 N4 O2 | | SMILES: | OC(=O)CCn1nc(nn1)c1cc(Cl)cc(Cl)c1 | | InChi: | InChI=1S/C10H8Cl2N4O2/c11-7-3-6(4-8(12)5-7)10-13-15-16(14-10)2-1-9(17)18/h3-5H,1-2H2,(H,17,18) | | Definition date: | 2023-05-05 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | 3-[5-(3,5-dichlorophenyl)-2H-tetrazol-2-yl]propanoic acid |
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 | | OKF | | Name: | 3-(5-methyl-2,3-diphenyl-1H-indol-1-yl)propanoic acid | | Formula: | C24 H21 N O2 | | SMILES: | O=C(O)CCn1c2ccc(C)cc2c(c2ccccc2)c1c1ccccc1 | | InChi: | InChI=1S/C24H21NO2/c1-17-12-13-21-20(16-17)23(18-8-4-2-5-9-18)24(19-10-6-3-7-11-19)25(21)15-14-22(26)27/h2-13,16H,14-15H2,1H3,(H,26,27) | | Definition date: | 2023-05-05 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | 3-(5-methyl-2,3-diphenyl-1H-indol-1-yl)propanoic acid |
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 | | Q1I | | Name: | (3P)-6-cyclopentyl-N,5-dimethyl-4-phenyl-N-(propan-2-yl)-3-(1H-tetrazol-5-yl)pyridin-2-amine | | Formula: | C22 H28 N6 | | SMILES: | CC(C)N(C)c1nc(C2CCCC2)c(C)c(c1c1nnn[NH]1)c1ccccc1 | | InChi: | InChI=1S/C22H28N6/c1-14(2)28(4)22-19(21-24-26-27-25-21)18(16-10-6-5-7-11-16)15(3)20(23-22)17-12-8-9-13-17/h5-7,10-11,14,17H,8-9,12-13H2,1-4H3,(H,24,25,26,27) | | Definition date: | 2023-05-05 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | (3P)-6-cyclopentyl-N,5-dimethyl-4-phenyl-N-(propan-2-yl)-3-(1H-tetrazol-5-yl)pyridin-2-amine |
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 | | Q6I | | Name: | (3-bromophenyl)[(2Z)-2-(phenylimino)-1,3-thiazepan-3-yl]methanone | | Formula: | C18 H17 Br N2 O S | | SMILES: | O=C(N1CCCCSC1=N/c1ccccc1)c1cccc(Br)c1 | | InChi: | InChI=1S/C18H17BrN2OS/c19-15-8-6-7-14(13-15)17(22)21-11-4-5-12-23-18(21)20-16-9-2-1-3-10-16/h1-3,6-10,13H,4-5,11-12H2/b20-18- | | Definition date: | 2023-05-08 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | (3-bromophenyl)[(2Z)-2-(phenylimino)-1,3-thiazepan-3-yl]methanone |
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 | | QD6 | | Name: | (2S)-tert-butoxy{4-(4-chlorophenyl)-2,6-dimethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}acetic acid | | Formula: | C26 H29 Cl N4 O3 | | SMILES: | Cn1cc(Cn2c(C)cc3c(c4ccc(Cl)cc4)c(C(OC(C)(C)C)C(=O)O)c(C)nc23)cn1 | | InChi: | InChI=1S/C26H29ClN4O3/c1-15-11-20-22(18-7-9-19(27)10-8-18)21(23(25(32)33)34-26(3,4)5)16(2)29-24(20)31(15)14-17-12-28-30(6)13-17/h7-13,23H,14H2,1-6H3,(H,32,33)/t23-/m0/s1 | | Definition date: | 2022-06-07 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | (2S)-tert-butoxy{4-(4-chlorophenyl)-2,6-dimethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}acetic acid |
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 | | QZI | | Name: | 2-methyl-2-(pentachlorophenoxy)propanoic acid | | Formula: | C10 H7 Cl5 O3 | | SMILES: | Clc1c(OC(C)(C)C(=O)O)c(Cl)c(Cl)c(Cl)c1Cl | | InChi: | InChI=1S/C10H7Cl5O3/c1-10(2,9(16)17)18-8-6(14)4(12)3(11)5(13)7(8)15/h1-2H3,(H,16,17) | | Definition date: | 2023-05-08 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | 2-methyl-2-(pentachlorophenoxy)propanoic acid |
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 | | RJM | | Name: | (1S,3R)-3-[([1,1'-biphenyl]-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid | | Formula: | C19 H19 N O3 | | SMILES: | O=C(Nc1ccccc1c1ccccc1)C1C(C(O)=O)C1(C)C | | InChi: | InChI=1S/C19H19NO3/c1-19(2)15(16(19)18(22)23)17(21)20-14-11-7-6-10-13(14)12-8-4-3-5-9-12/h3-11,15-16H,1-2H3,(H,20,21)(H,22,23)/t15-,16+/m0/s1 | | Definition date: | 2023-05-09 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | (1S,3R)-3-[([1,1'-biphenyl]-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid |
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 | | U5L | | Name: | (2~{S})-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid | | Formula: | C26 H32 O4 | | SMILES: | Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3C)c1[CH](OC(C)(C)C)C(O)=O | | InChi: | InChI=1S/C26H32O4/c1-15-8-11-20(17-9-10-17)23(22(15)24(25(27)28)30-26(3,4)5)19-12-13-21-18(16(19)2)7-6-14-29-21/h8,11-13,17,24H,6-7,9-10,14H2,1-5H3,(H,27,28)/t24-/m0/s1 | | Definition date: | 2023-01-26 | | Last modified: | 2023-06-02 | | Release date: | 2023-06-07 | | Identifier: | (2~{S})-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid |
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 | | I8F | | Name: | (2~{S})-2-[[(2~{S})-1-(3-cyclohexylpropanoyl)piperidin-2-yl]carbonylamino]-3-phenyl-propanoic acid | | Formula: | C24 H34 N2 O4 | | SMILES: | OC(=O)[CH](Cc1ccccc1)NC(=O)[CH]2CCCCN2C(=O)CCC3CCCCC3 | | InChi: | InChI=1S/C24H34N2O4/c27-22(15-14-18-9-3-1-4-10-18)26-16-8-7-13-21(26)23(28)25-20(24(29)30)17-19-11-5-2-6-12-19/h2,5-6,11-12,18,20-21H,1,3-4,7-10,13-17H2,(H,25,28)(H,29,30)/t20-,21-/m0/s1 | | Definition date: | 2022-06-14 | | Last modified: | 2023-06-02 | | Release date: | 2023-06-07 | | Identifier: | (2~{S})-2-[[(2~{S})-1-(3-cyclohexylpropanoyl)piperidin-2-yl]carbonylamino]-3-phenyl-propanoic acid |
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