| F8O | Name: | (2~{R},4~{R})-2,4-dimethyloctanal | Formula: | C10 H20 O2 | SMILES: | CCCC[CH](C)C[CH](C)C(O)=O | InChi: | InChI=1S/C10H20O2/c1-4-5-6-8(2)7-9(3)10(11)12/h8-9H,4-7H2,1-3H3,(H,11,12)/t8-,9-/m1/s1 | Definition date: | 2023-07-19 | Last modified: | 2024-07-03 | Release date: | 2024-05-08 | Identifier: | (2~{R},4~{R})-2,4-dimethyloctanoic acid |
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| X6I | Name: | S-{2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]ethyl}-L-cysteine | Formula: | C13 H20 N3 O7 P S | SMILES: | Oc1c(/C=N/CCSCC(N)C(=O)O)c(cnc1C)COP(=O)(O)O | InChi: | InChI=1S/C13H20N3O7PS/c1-8-12(17)10(9(4-16-8)6-23-24(20,21)22)5-15-2-3-25-7-11(14)13(18)19/h4-5,11,17H,2-3,6-7,14H2,1H3,(H,18,19)(H2,20,21,22)/b15-5+/t11-/m0/s1 | Definition date: | 2023-06-02 | Last modified: | 2024-06-28 | Release date: | 2024-07-03 | Identifier: | S-{2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]ethyl}-L-cysteine |
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| ZO1 | Name: | 3-(trifluoromethyl)benzaldehyde | Formula: | C8 H5 F3 O2 | SMILES: | FC(F)(F)c1cccc(C=O)c1 | InChi: | InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13) | Definition date: | 2021-05-12 | Last modified: | 2024-06-28 | Release date: | 2022-03-02 | Identifier: | 3-(trifluoromethyl)benzaldehyde |
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| V00 | Name: | ~{N}-[(3-fluorophenyl)methyl]-1-[(1~{R})-1-(3-methoxynaphthalen-1-yl)ethyl]piperidine-4-carboxamide | Formula: | C26 H29 F N2 O2 | SMILES: | COc1cc2ccccc2c(c1)[CH](C)N3CCC(CC3)C(=O)NCc4cccc(F)c4 | InChi: | InChI=1S/C26H29FN2O2/c1-18(25-16-23(31-2)15-21-7-3-4-9-24(21)25)29-12-10-20(11-13-29)26(30)28-17-19-6-5-8-22(27)14-19/h3-9,14-16,18,20H,10-13,17H2,1-2H3,(H,28,30)/t18-/m1/s1 | Definition date: | 2023-06-30 | Last modified: | 2024-06-28 | Release date: | 2024-07-03 | Identifier: | ~{N}-[(3-fluorophenyl)methyl]-1-[(1~{R})-1-(3-methoxynaphthalen-1-yl)ethyl]piperidine-4-carboxamide |
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| ZS9 | Name: | dehydrocostus lactone, bound form | Formula: | C15 H20 O2 | SMILES: | C=C1CCC2C(C)C(=O)OC2C2C1CCC2=C | InChi: | InChI=1S/C15H20O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h10-14H,1-2,4-7H2,3H3/t10-,11-,12+,13-,14+/m0/s1 | Definition date: | 2023-07-03 | Last modified: | 2024-06-28 | Release date: | 2024-07-03 | Identifier: | (3S,3aR,6aR,9aR,9bR)-3-methyl-6,9-dimethylidenedecahydroazuleno[4,5-b]furan-2(3H)-one |
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| TUK | Name: | 2-[2-[(1~{S})-1-azanyl-3-methylsulfanyl-propyl]-4-(1~{H}-indol-3-ylmethyl)-5-oxidanylidene-2~{H}-imidazol-1-yl]ethanal | Formula: | C18 H22 N4 O3 S | SMILES: | CSCC[CH](N)[CH]1N=C(Cc2c[nH]c3ccccc23)C(=O)N1CC(O)=O | InChi: | InChI=1S/C18H22N4O3S/c1-26-7-6-13(19)17-21-15(18(25)22(17)10-16(23)24)8-11-9-20-14-5-3-2-4-12(11)14/h2-5,9,13,17,20H,6-8,10,19H2,1H3,(H,23,24)/t13-,17-/m0/s1 | Definition date: | 2021-01-13 | Last modified: | 2024-06-28 | Release date: | 2022-03-02 | Identifier: | 2-[2-[(1~{S})-1-azanyl-3-methylsulfanyl-propyl]-4-(1~{H}-indol-3-ylmethyl)-5-oxidanylidene-2~{H}-imidazol-1-yl]ethanoic acid |
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| Y9T | Name: | N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide | Formula: | C22 H25 F3 N4 O3 | SMILES: | FC(F)(F)c1cccc(n1)C(=O)Nc1cc2cn(nc2cc1C(C)(C)O)CCC(C)(C)O | InChi: | InChI=1S/C22H25F3N4O3/c1-20(2,31)8-9-29-12-13-10-17(14(21(3,4)32)11-16(13)28-29)27-19(30)15-6-5-7-18(26-15)22(23,24)25/h5-7,10-12,31-32H,8-9H2,1-4H3,(H,27,30) | Definition date: | 2023-11-28 | Last modified: | 2024-06-28 | Release date: | 2024-07-03 | Identifier: | N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide |
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| XV9 | Name: | (phenylmethyl) ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[[iminomethyl-(phenylmethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate | Formula: | C36 H46 N6 O5 | SMILES: | CC[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C(=O)N[CH](Cc2ccccc2)C(=O)N(C)N(Cc3ccccc3)C=N)C(C)(C)C | InChi: | InChI=1S/C36H46N6O5/c1-6-29(39-35(46)47-24-28-20-14-9-15-21-28)32(43)40-31(36(2,3)4)33(44)38-30(22-26-16-10-7-11-17-26)34(45)41(5)42(25-37)23-27-18-12-8-13-19-27/h7-21,25,29-31,37H,6,22-24H2,1-5H3,(H,38,44)(H,39,46)(H,40,43)/b37-25-/t29-,30-,31+/m0/s1 | Definition date: | 2023-11-14 | Last modified: | 2024-06-28 | Release date: | 2024-07-03 | Identifier: | (phenylmethyl) ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[[iminomethyl-(phenylmethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate |
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| ZX4 | Name: | 5'-S-{(2R,4R)-1-[3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]-2-carboxypiperidin-4-yl}-5'-thioadenosine | Formula: | C25 H32 N10 O6 S | SMILES: | O=C(O)C1CC(CCN1CCCc1c[NH]c2N=C(N)NC(=O)c21)SCC1OC(n2cnc3c(N)ncnc32)C(O)C1O | InChi: | InChI=1S/C25H32N10O6S/c26-19-16-21(30-9-29-19)35(10-31-16)23-18(37)17(36)14(41-23)8-42-12-3-5-34(13(6-12)24(39)40)4-1-2-11-7-28-20-15(11)22(38)33-25(27)32-20/h7,9-10,12-14,17-18,23,36-37H,1-6,8H2,(H,39,40)(H2,26,29,30)(H4,27,28,32,33,38)/t12-,13-,14-,17-,18-,23-/m1/s1 | Definition date: | 2023-04-17 | Last modified: | 2024-06-28 | Release date: | 2024-07-03 | Identifier: | 5'-S-{(2R,4R)-1-[3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]-2-carboxypiperidin-4-yl}-5'-thioadenosine |
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| ZXW | Name: | 5'-O-[(S)-{[(R)-{[(R)-[(2-{[(2S)-2-amino-3-oxopropyl]amino}-2-oxoethyl)sulfanyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine | Formula: | C15 H24 N7 O15 P3 S | SMILES: | NC(CNC(CSP(OP(OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)(=O)O)(O)=O)=O)C=O | InChi: | InChI=1S/C15H24N7O15P3S/c16-6(15(26)27)1-18-8(23)3-41-40(32,33)37-39(30,31)36-38(28,29)34-2-7-10(24)11(25)14(35-7)22-5-21-9-12(17)19-4-20-13(9)22/h4-7,10-11,14,24-25H,1-3,16H2,(H,18,23)(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H2,17,19,20)/t6-,7+,10+,11+,14+/m0/s1 | Definition date: | 2018-01-18 | Last modified: | 2024-06-28 | Release date: | 2018-08-22 | Identifier: | 5'-O-[(S)-{[(R)-{[(R)-[(2-{[(2S)-2-amino-3-oxopropyl]amino}-2-oxoethyl)sulfanyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine |
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| V6W | Name: | NE-Acetyl-L-tryptophan | Formula: | C13 H14 N2 O4 | SMILES: | N[CH](Cc1cn(CC(O)=O)c2ccccc12)C(O)=O | InChi: | InChI=1S/C13H14N2O4/c14-10(13(18)19)5-8-6-15(7-12(16)17)11-4-2-1-3-9(8)11/h1-4,6,10H,5,7,14H2,(H,16,17)(H,18,19)/t10-/m0/s1 | Definition date: | 2021-04-20 | Last modified: | 2024-06-28 | Release date: | 2023-08-16 | Identifier: | (2~{S})-2-azanyl-3-[1-(2-hydroxy-2-oxoethyl)indol-3-yl]propanoic acid |
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| XY5 | Name: | 2-[[(5~{Z})-8-azanyl-11,12-dihydrobenzo[c][1,2]benzodiazocin-3-yl]amino]ethanal | Formula: | C16 H16 N4 O2 | SMILES: | Nc1ccc2CCc3ccc(NCC(O)=O)cc3N=Nc2c1 | InChi: | InChI=1S/C16H16N4O2/c17-12-5-3-10-1-2-11-4-6-13(18-9-16(21)22)8-15(11)20-19-14(10)7-12/h3-8,18H,1-2,9,17H2,(H,21,22)/b20-19- | Definition date: | 2018-11-27 | Last modified: | 2024-06-28 | Release date: | 2019-02-06 | Identifier: | 2-[[(5~{Z})-8-azanyl-11,12-dihydrobenzo[c][1,2]benzodiazocin-3-yl]amino]ethanoic acid |
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| V7P | Name: | (2S)-2-amino-3-(6-fluoroquinolin-4-yl)propanal | Formula: | C12 H11 F N2 O2 | SMILES: | c2(F)ccc1c(c(ccn1)CC(C=O)N)c2 | InChi: | InChI=1S/C12H11FN2O2/c13-8-1-2-11-9(6-8)7(3-4-15-11)5-10(14)12(16)17/h1-4,6,10H,5,14H2,(H,16,17)/t10-/m0/s1 | Definition date: | 2020-07-13 | Last modified: | 2024-06-28 | Release date: | 2020-11-18 | Identifier: | (2S)-2-amino-3-(6-fluoroquinolin-4-yl)propanal |
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| W3O | Name: | 1-[3-[~{tert}-butyl(dimethyl)silyl]oxypropyl]pyridine-3-carboxamide | Formula: | C15 H27 N2 O2 Si | SMILES: | O=C(N)c1ccc[n+](CCCO[Si](C)(C)C(C)(C)C)c1 | InChi: | InChI=1S/C15H26N2O2Si/c1-15(2,3)20(4,5)19-11-7-10-17-9-6-8-13(12-17)14(16)18/h6,8-9,12H,7,10-11H2,1-5H3,(H-,16,18)/p+1 | Definition date: | 2023-09-22 | Last modified: | 2024-06-28 | Release date: | 2024-07-03 | Identifier: | 1-(3-{[tert-butyl(dimethyl)silyl]oxy}propyl)-3-carbamoylpyridin-1-ium |
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| W3X | Name: | 1-[2-(4-hydroxyphenyl)ethyl]-1,4-dihydropyridine-3-carboxamide | Formula: | C14 H16 N2 O2 | SMILES: | NC(=O)C=1CC=CN(CCc2ccc(O)cc2)C=1 | InChi: | InChI=1S/C14H16N2O2/c15-14(18)12-2-1-8-16(10-12)9-7-11-3-5-13(17)6-4-11/h1,3-6,8,10,17H,2,7,9H2,(H2,15,18) | Definition date: | 2023-09-22 | Last modified: | 2024-06-28 | Release date: | 2024-07-03 | Identifier: | 1-[2-(4-hydroxyphenyl)ethyl]-1,4-dihydropyridine-3-carboxamide |
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| W46 | Name: | 1-{[4-(hydroxymethyl)phenyl]methyl}-1,4-dihydropyridine-3-carboxamide | Formula: | C14 H16 N2 O2 | SMILES: | NC(=O)C=1CC=CN(Cc2ccc(CO)cc2)C=1 | InChi: | InChI=1S/C14H16N2O2/c15-14(18)13-2-1-7-16(9-13)8-11-3-5-12(10-17)6-4-11/h1,3-7,9,17H,2,8,10H2,(H2,15,18) | Definition date: | 2023-09-22 | Last modified: | 2024-06-28 | Release date: | 2024-07-03 | Identifier: | 1-{[4-(hydroxymethyl)phenyl]methyl}-1,4-dihydropyridine-3-carboxamide |
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| W4F | Name: | 2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenol | Formula: | C18 H22 O5 | SMILES: | COc1ccc(CCc2cc(OC)c(OC)c(OC)c2)cc1O | InChi: | InChI=1S/C18H22O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h7-11,19H,5-6H2,1-4H3 | Synonyms: | Erianin | Definition date: | 2023-09-20 | Last modified: | 2024-06-28 | Release date: | 2024-07-03 | Identifier: | 2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenol |
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| YJU | Name: | N-{2-[(1r,4r)-4-(hydroxymethyl)cyclohexyl]-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl}-6-(trifluoromethyl)pyridine-2-carboxamide | Formula: | C24 H27 F3 N4 O3 | SMILES: | FC(F)(F)c1cccc(n1)C(=O)Nc1cc2cn(nc2cc1C(C)(C)O)C1CCC(CO)CC1 | InChi: | InChI=1S/C24H27F3N4O3/c1-23(2,34)17-11-19-15(12-31(30-19)16-8-6-14(13-32)7-9-16)10-20(17)29-22(33)18-4-3-5-21(28-18)24(25,26)27/h3-5,10-12,14,16,32,34H,6-9,13H2,1-2H3,(H,29,33)/t14-,16- | Definition date: | 2023-12-04 | Last modified: | 2024-06-28 | Release date: | 2024-07-03 | Identifier: | N-{2-[(1r,4r)-4-(hydroxymethyl)cyclohexyl]-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl}-6-(trifluoromethyl)pyridine-2-carboxamide |
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| 0TJ | Name: | N-(6-oxohexyl)-2-(4,5,6,7-tetrabromo-1H-benzimidazol-1-yl)acetamide | Formula: | C15 H15 Br4 N3 O3 | SMILES: | O=CCCCCCNC(=O)Cn1c2c(Br)c(Br)c(Br)c(Br)c2nc1 | InChi: | InChI=1S/C15H15Br4N3O3/c16-10-11(17)13(19)15-14(12(10)18)21-7-22(15)6-8(23)20-5-3-1-2-4-9(24)25/h7H,1-6H2,(H,20,23)(H,24,25) | Definition date: | 2012-06-06 | Last modified: | 2024-06-28 | Release date: | 2012-10-12 | Identifier: | N-(6-oxohexyl)-2-(4,5,6,7-tetrabromo-1H-benzimidazol-1-yl)acetamide |
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| YK0 | Name: | N-{2-[4-(hydroxymethyl)phenyl]-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl}-6-(trifluoromethyl)pyridine-2-carboxamide | Formula: | C24 H21 F3 N4 O3 | SMILES: | FC(F)(F)c1cccc(n1)C(=O)Nc1cc2cn(nc2cc1C(C)(C)O)c1ccc(CO)cc1 | InChi: | InChI=1S/C24H21F3N4O3/c1-23(2,34)17-11-19-15(12-31(30-19)16-8-6-14(13-32)7-9-16)10-20(17)29-22(33)18-4-3-5-21(28-18)24(25,26)27/h3-12,32,34H,13H2,1-2H3,(H,29,33) | Definition date: | 2023-12-04 | Last modified: | 2024-06-28 | Release date: | 2024-07-03 | Identifier: | N-{2-[4-(hydroxymethyl)phenyl]-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl}-6-(trifluoromethyl)pyridine-2-carboxamide |
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| ZMX | Name: | (2M)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-[5-(4-methylphenyl)-1,3-oxazol-2-yl]benzamide | Formula: | C28 H24 N4 O3 | SMILES: | CC=1N(C)N(c2ccccc2)C(=O)C=1NC(=O)c1ccccc1c1ncc(o1)c1ccc(C)cc1 | InChi: | InChI=1S/C28H24N4O3/c1-18-13-15-20(16-14-18)24-17-29-27(35-24)23-12-8-7-11-22(23)26(33)30-25-19(2)31(3)32(28(25)34)21-9-5-4-6-10-21/h4-17H,1-3H3,(H,30,33) | Definition date: | 2023-06-29 | Last modified: | 2024-06-28 | Release date: | 2024-07-03 | Identifier: | (2M)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-[5-(4-methylphenyl)-1,3-oxazol-2-yl]benzamide |
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| 85L | Name: | [[(2~{R})-2-azanyl-3-oxidanylidene-propyl]-(chloranylaurio)sulfanuidyl]-chloranyl-gold | Formula: | C3 H6 Au2 Cl2 N O2 S | SMILES: | N[CH](C[S-]([Au]Cl)[Au]Cl)C(O)=O | InChi: | InChI=1S/C3H7NO2S.2Au.2ClH/c4-2(1-7)3(5)6 | Definition date: | 2021-10-01 | Last modified: | 2024-06-28 | Release date: | 2023-04-19 | Identifier: | [[(2~{R})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-(chloranylaurio)sulfanuidyl]-chloranyl-gold |
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| 9JC | Name: | 4-(aminomethyl)-8-azanyl-quinoline-2-carbaldehyde | Formula: | C11 H11 N3 O2 | SMILES: | NCc1cc(nc2c(N)cccc12)C(O)=O | InChi: | InChI=1S/C11H11N3O2/c12-5-6-4-9(11(15)16)14-10-7(6)2-1-3-8(10)13/h1-4H,5,12-13H2,(H,15,16) | Definition date: | 2021-11-15 | Last modified: | 2024-06-28 | Release date: | 2023-09-27 | Identifier: | 4-(aminomethyl)-8-azanyl-quinoline-2-carboxylic acid |
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| LTE | Name: | 1-[3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]propyl]-3-[(4~{S})-4-azanyl-5-oxidanylidene-pentyl]guanidine | Formula: | C18 H29 N9 O5 | SMILES: | N[CH](CCCNC(=N)NCCC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O | InChi: | InChI=1S/C18H29N9O5/c19-9(17(30)31)3-1-5-22-18(21)23-6-2-4-10-12(28)13(29)16(32-10)27-8-26-11-14(20)24-7-25-15(11)27/h7-10,12-13,16,28-29H,1-6,19H2,(H,30,31)(H2,20,24,25)(H3,21,22,23)/t9-,10+,12+,13+,16+/m0/s1 | Definition date: | 2019-09-04 | Last modified: | 2024-06-28 | Release date: | 2020-09-30 | Identifier: | (2~{S})-5-[[~{N}-[3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]propyl]carbamimidoyl]amino]-2-azanyl-pentanoic acid |
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| 2UC | Name: | 1-[3-(2-oxoethyl)benzyl]guanidine | Formula: | C10 H13 N3 O2 | SMILES: | O=CCc1cccc(c1)CNC(=[N@H])N | InChi: | InChI=1S/C10H13N3O2/c11-10(12)13-6-8-3-1-2-7(4-8)5-9(14)15/h1-4H,5-6H2,(H,14,15)(H4,11,12,13) | Definition date: | 2014-02-07 | Last modified: | 2024-06-28 | Release date: | 2014-04-09 | Identifier: | 1-[3-(2-oxoethyl)benzyl]guanidine |
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