 | QQM | Name: | N-[3-({4-[4-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide | Formula: | C27 H28 F N5 O3 | SMILES: | c4c(ccc(c1nc(CCCO)nc1c2cc(ncc2)Nc3c(ccc(NC(CC)=O)c3)OC)c4)F | InChi: | InChI=1S/C27H28FN5O3/c1-3-25(35)30-20-10-11-22(36-2)21(16-20)31-24-15-18(12-13-29-24)27-26(17-6-8-19(28)9-7-17)32-23(33-27)5-4-14-34/h6-13,15-16,34H,3-5,14H2,1-2H3,(H,29,31)(H,30,35)(H,32,33) | Definition date: | 2019-12-09 | Last modified: | 2024-09-27 | Release date: | 2020-04-22 | Identifier: | N-[3-({4-[4-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide |
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 | RIP | Name: | beta-D-ribopyranose | Formula: | C5 H10 O5 | SMILES: | OC1C(O)COC(O)C1O | InChi: | InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5-/m1/s1 | Synonyms: | beta-D-ribose | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | beta-D-ribopyranose |
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 | A1AQQ | Name: | [(2-{[(2S)-1-{(2S,4S)-4-[(7-{2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}hept-6-yn-1-yl)oxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl}-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl}-1-benzothiophen-5-yl)di(fluoro)methyl]phosphonic acid | Formula: | C51 H56 F2 N5 O11 P S | SMILES: | O=C1NC(=O)CCC1N1Cc2c(cccc2C#CCCCCCOC2CC(C(=O)N3CC(OCC3)c3ccccc3)N(C2)C(=O)C(NC(=O)c2cc3cc(ccc3s2)C(F)(F)P(=O)(O)O)C(C)(C)C)C1=O | InChi: | InChI=1S/C51H56F2N5O11PS/c1-50(2,3)44(55-46(61)42-26-33-25-34(18-20-41(33)71-42)51(52,53)70(65,66)67)49(64)57-28-35(27-39(57)48(63)56-22-24-69-40(30-56)32-14-9-7-10-15-32)68-23-11-6-4-5-8-13-31-16-12-17-36-37(31)29-58(47(36)62)38-19-21-43(59)54-45(38)60/h7,9-10,12,14-18,20,25-26,35,38-40,44H,4-6,11,19,21-24,27-30H2,1-3H3,(H,55,61)(H,54,59,60)(H2,65,66,67)/t35-,38+,39-,40-,44+/m0/s1 | Definition date: | 2024-05-01 | Last modified: | 2024-09-27 | Release date: | 2024-10-02 | Identifier: | [(2-{[(2S)-1-{(2S,4S)-4-[(7-{2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}hept-6-yn-1-yl)oxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl}-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl}-1-benzothiophen-5-yl)di(fluoro)methyl]phosphonic acid |
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 | UQN | Name: | 1-(3-bromanyl-4-methyl-phenyl)-2-(2-bromophenyl)imidazole | Formula: | C16 H12 Br2 N2 | SMILES: | Cc1ccc(cc1Br)n2ccnc2c3ccccc3Br | InChi: | InChI=1S/C16H12Br2N2/c1-11-6-7-12(10-15(11)18)20-9-8-19-16(20)13-4-2-3-5-14(13)17/h2-10H,1H3 | Definition date: | 2021-03-09 | Last modified: | 2024-09-27 | Release date: | 2021-06-16 | Identifier: | 1-(3-bromanyl-4-methyl-phenyl)-2-(2-bromophenyl)imidazole |
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 | UQO | Name: | (1S,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Formula: | C24 H37 N3 O10 S2 | SMILES: | CC(C)CC(NC(=O)OCC(C)(C)S(=O)(=O)c1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O | InChi: | InChI=1S/C24H37N3O10S2/c1-15(2)12-18(21(29)26-19(22(30)39(34,35)36)13-16-10-11-25-20(16)28)27-23(31)37-14-24(3,4)38(32,33)17-8-6-5-7-9-17/h5-9,15-16,18-19,22,30H,10-14H2,1-4H3,(H,25,28)(H,26,29)(H,27,31)(H,34,35,36)/t16-,18-,19-,22-/m0/s1 | Definition date: | 2022-08-23 | Last modified: | 2024-09-27 | Release date: | 2022-09-21 | Identifier: | (1S,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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 | RX9 | Name: | Dehydroisoleucine | Formula: | C6 H11 N O2 | SMILES: | CCC(C)=C(N)C(O)=O | InChi: | InChI=1S/C6H11NO2/c1-3-4(2)5(7)6(8)9/h3,7H2,1-2H3,(H,8,9)/b5-4+ | Synonyms: | (E)-2-azanyl-3-methyl-pent-2-enoic acid | Definition date: | 2022-12-09 | Last modified: | 2024-09-27 | Release date: | 2023-01-18 | Identifier: | (~{E})-2-azanyl-3-methyl-pent-2-enoic acid |
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 | V4K | Name: | 4-[4-(2-hydroxyethyl)piperidin-1-yl]carbonylbenzaldehyde | Formula: | C15 H19 N O3 | SMILES: | OCCC1CCN(CC1)C(=O)c2ccc(C=O)cc2 | InChi: | InChI=1S/C15H19NO3/c17-10-7-12-5-8-16(9-6-12)15(19)14-3-1-13(11-18)2-4-14/h1-4,11-12,17H,5-10H2 | Definition date: | 2021-04-12 | Last modified: | 2024-09-27 | Release date: | 2021-06-09 | Identifier: | 4-[4-(2-hydroxyethyl)piperidin-1-yl]carbonylbenzaldehyde |
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 | ZUV | Name: | ethyl (R)-(10-{[(but-3-yn-1-yl)carbamoyl]oxy}decyl)phosphonofluoridate | Formula: | C17 H31 F N O4 P | SMILES: | FP(=O)(CCCCCCCCCCOC(=O)NCCC#C)OCC | InChi: | InChI=1S/C17H31FNO4P/c1-3-5-14-19-17(20)22-15-12-10-8-6-7-9-11-13-16-24(18,21)23-4-2/h1H,4-16H2,2H3,(H,19,20)/t24-/m1/s1 | Definition date: | 2023-04-04 | Last modified: | 2024-09-27 | Release date: | 2024-04-17 | Identifier: | ethyl (R)-(10-{[(but-3-yn-1-yl)carbamoyl]oxy}decyl)phosphonofluoridate |
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 | 4KU | Name: | 2,2'-ethane-1,2-diylbis{5-[(sulfanylmethyl)amino]benzenesulfonic acid} | Formula: | C16 H20 N2 O6 S4 | SMILES: | OS(=O)(c1c(ccc(c1)NCS)CCc2ccc(NCS)cc2S(=O)(O)=O)=O | InChi: | InChI=1S/C16H20N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h3-8,17-18,25-26H,1-2,9-10H2,(H,19,20,21)(H,22,23,24) | Definition date: | 2015-04-01 | Last modified: | 2024-09-27 | Release date: | 2015-11-04 | Identifier: | 2,2'-ethane-1,2-diylbis{5-[(sulfanylmethyl)amino]benzenesulfonic acid} |
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 | PWW | Name: | 4-[[(~{E})-5-oxidanylidenepentanoyldiazenyl]methyl]benzoic acid | Formula: | C13 H14 N2 O4 | SMILES: | OC(=O)c1ccc(cc1)C=NNC(=O)CCCC=O | InChi: | InChI=1S/C13H14N2O4/c16-8-2-1-3-12(17)15-14-9-10-4-6-11(7-5-10)13(18)19/h4-9H,1-3H2,(H,15,17)(H,18,19)/b14-9+ | Definition date: | 2020-04-30 | Last modified: | 2024-09-27 | Release date: | 2021-01-20 | Identifier: | 4-[(~{E})-(5-oxidanylidenepentanoylhydrazinylidene)methyl]benzoic acid |
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 | KMF | Name: | N-[2-(4-acetylpiperazin-1-yl)ethyl]naphthalene-1-carboxamide | Formula: | C19 H23 N3 O2 | SMILES: | CC(=O)N1CCN(CCNC(=O)c2cccc3ccccc32)CC1 | InChi: | InChI=1S/C19H23N3O2/c1-15(23)22-13-11-21(12-14-22)10-9-20-19(24)18-8-4-6-16-5-2-3-7-17(16)18/h2-8H,9-14H2,1H3,(H,20,24) | Definition date: | 2023-08-14 | Last modified: | 2024-09-27 | Release date: | 2023-11-08 | Identifier: | N-[2-(4-acetylpiperazin-1-yl)ethyl]naphthalene-1-carboxamide |
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 | NG9 | Name: | 2-chloranyl-N-[[1-[4-[(4-chlorophenyl)amino]-2,2,6,6-tetramethyl-oxan-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide | Formula: | C24 H35 Cl2 N3 O3 | SMILES: | CC1(C)CC(CC(C)(C)O1)(Nc2ccc(Cl)cc2)C(=O)N3CCC(CC3)CNC(=O)CCl | InChi: | InChI=1S/C24H35Cl2N3O3/c1-22(2)15-24(16-23(3,4)32-22,28-19-7-5-18(26)6-8-19)21(31)29-11-9-17(10-12-29)14-27-20(30)13-25/h5-8,17,28H,9-16H2,1-4H3,(H,27,30) | Definition date: | 2022-08-17 | Last modified: | 2024-09-27 | Release date: | 2023-09-20 | Identifier: | 2-chloranyl-~{N}-[[1-[4-[(4-chlorophenyl)amino]-2,2,6,6-tetramethyl-oxan-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide |
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 | SBZ | Name: | [4-(1,3,2-DIOXABOROLAN-2-YLOXY)METHYL]BENZAMIDINE | Formula: | C10 H14 B N2 O3 | SMILES: | O(B1OCCO1)Cc2ccc(C(=[NH2+])N)cc2 | InChi: | InChI=1S/C10H13BN2O3/c12-10(13)9-3-1-8(2-4-9)7-16-11-14-5-6-15-11/h1-4H,5-7H2,(H3,12,13)/p+1 | Definition date: | 2004-02-02 | Last modified: | 2024-09-27 | Identifier: | amino{4-[(1,3,2-dioxaborolan-2-yloxy)methyl]phenyl}methaniminium |
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 | NGA | Name: | 2-acetamido-2-deoxy-beta-D-galactopyranose | Formula: | C8 H15 N O6 | SMILES: | O=C(NC1C(O)C(O)C(OC1O)CO)C | InChi: | InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1 | Synonyms: | N-acetyl-beta-D-galactosamine | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | 2-(acetylamino)-2-deoxy-beta-D-galactopyranose |
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 | V4N | Name: | (5-methanoyl-2-nitro-phenyl) 3-chloranylbenzoate | Formula: | C14 H8 Cl N O5 | SMILES: | [O-][N+](=O)c1ccc(C=O)cc1OC(=O)c2cccc(Cl)c2 | InChi: | InChI=1S/C14H8ClNO5/c15-11-3-1-2-10(7-11)14(18)21-13-6-9(8-17)4-5-12(13)16(19)20/h1-8H | Definition date: | 2021-04-12 | Last modified: | 2024-09-27 | Release date: | 2021-06-09 | Identifier: | (5-methanoyl-2-nitro-phenyl) 3-chloranylbenzoate |
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 | ZDC | Name: | 3,7-anhydro-2,8-dideoxy-L-glycero-D-gluco-octonic acid | Formula: | C8 H14 O6 | SMILES: | O=C(O)CC1OC(C(O)C(O)C1O)C | InChi: | InChI=1S/C8H14O6/c1-3-6(11)8(13)7(12)4(14-3)2-5(9)10/h3-4,6-8,11-13H,2H2,1H3,(H,9,10)/t3-,4-,6+,7+,8+/m0/s1 | Definition date: | 2012-12-17 | Last modified: | 2024-09-27 | Release date: | 2016-02-10 | Identifier: | 3,7-anhydro-2,8-dideoxy-L-glycero-D-gluco-octonic acid |
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 | 4KY | Name: | (4R)-1-acetyl-4-(oct-7-en-1-yloxy)-L-proline | Formula: | C15 H25 N O4 | SMILES: | C(=C)CCCCCCOC1CC(C(=O)O)N(C1)C(C)=O | InChi: | InChI=1S/C15H25NO4/c1-3-4-5-6-7-8-9-20-13-10-14(15(18)19)16(11-13)12(2)17/h3,13-14H,1,4-11H2,2H3,(H,18,19)/t13-,14+/m1/s1 | Definition date: | 2015-04-01 | Last modified: | 2024-09-27 | Release date: | 2015-07-29 | Identifier: | (4R)-1-acetyl-4-(oct-7-en-1-yloxy)-L-proline |
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 | R50 | Name: | 2-methyl-1-[(4P)-3-methyl-4-(2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl]prop-2-en-1-one, bound form | Formula: | C22 H25 N3 O | SMILES: | CC(C)C(=O)n1cc(C)c2c1cncc2c1ccc2CN(C)CCc2c1 | InChi: | InChI=1S/C22H25N3O/c1-14(2)22(26)25-12-15(3)21-19(10-23-11-20(21)25)17-5-6-18-13-24(4)8-7-16(18)9-17/h5-6,9-12,14H,7-8,13H2,1-4H3 | Definition date: | 2022-06-16 | Last modified: | 2024-09-27 | Release date: | 2022-10-12 | Identifier: | 2-methyl-1-[(4P)-3-methyl-4-(2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl]propan-1-one |
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 | 4KZ | Name: | N-[(1R)-1-(dihydroxyboranyl)-2-phenylethyl]-Nalpha-(pyrazin-2-ylcarbonyl)-L-phenylalaninamide | Formula: | C22 H23 B N4 O4 | SMILES: | c3(C(=O)NC(C(=O)NC(Cc1ccccc1)B(O)O)Cc2ccccc2)cnccn3 | InChi: | InChI=1S/C22H23BN4O4/c28-21(27-20(23(30)31)14-17-9-5-2-6-10-17)18(13-16-7-3-1-4-8-16)26-22(29)19-15-24-11-12-25-19/h1-12,15,18,20,30-31H,13-14H2,(H,26,29)(H,27,28)/t18-,20-/m0/s1 | Definition date: | 2015-04-02 | Last modified: | 2024-09-27 | Release date: | 2016-03-16 | Identifier: | N-[(1R)-1-(dihydroxyboranyl)-2-phenylethyl]-Nalpha-(pyrazin-2-ylcarbonyl)-L-phenylalaninamide |
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 | UDI | Name: | butane-1,4-dithiol | Formula: | C4 H10 S2 | SMILES: | SCCCCS | InChi: | InChI=1S/C4H10S2/c5-3-1-2-4-6/h5-6H,1-4H2 | Synonyms: | 1,2-dithiane 1-oxide (reacted) | Definition date: | 2023-02-01 | Last modified: | 2024-09-27 | Release date: | 2023-12-13 | Identifier: | butane-1,4-dithiol |
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 | QQV | Name: | (1R,2R,4R)-N-(2-azanylideneethyl)-2-morpholin-4-ylcarbonyl-4-(phenylsulfonyl)cyclopentane-1-carboxamide | Formula: | C19 H25 N3 O5 S | SMILES: | O=C(N1CCOCC1)C3CC(S(=O)(=O)c2ccccc2)CC3C(=O)NCC=[N@H] | InChi: | InChI=1S/C19H25N3O5S/c20-6-7-21-18(23)16-12-15(28(25,26)14-4-2-1-3-5-14)13-17(16)19(24)22-8-10-27-11-9-22/h1-6,15-17,20H,7-13H2,(H,21,23)/b20-6+/t15-,16-,17-/m1/s1 | Definition date: | 2013-06-11 | Last modified: | 2024-09-27 | Release date: | 2013-11-27 | Identifier: | (1R,2R,4R)-N-[(2E)-2-iminoethyl]-2-(morpholin-4-ylcarbonyl)-4-(phenylsulfonyl)cyclopentanecarboxamide |
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 | PX1 | Name: | (1Z)-7-AMINO-1-(HYDROXYMETHYLENE)-2-IMINO-4,6-DIMETHYL-3-OXO-2,3-DIHYDRO-1H-PHENOXAZINE-9-CARBALDEHYDE | Formula: | C16 H13 N3 O6 | SMILES: | O=C2C(=[N@H])/C(/C1=Nc3c(OC1=C2C)c(c(cc3C=O)N)C)=CO | InChi: | InChI=1S/C16H13N3O6/c1-4-7(17)3-6(15(21)22)10-13(4)25-14-5(2)12(20)9(18)8(16(23)24)11(14)19-10/h3,18,23-24H,17H2,1-2H3,(H,21,22)/b18-9- | Definition date: | 2003-09-10 | Last modified: | 2024-09-27 | Identifier: | (1E,2E)-7-amino-1-(hydroxymethylidene)-2-imino-4,6-dimethyl-3-oxo-2,3-dihydro-1H-phenoxazine-9-carbaldehyde |
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 | ZV4 | Name: | (2S)-2-azanyl-3-(4-phosphonophenyl)propanoic acid | Formula: | C9 H12 N O5 P | SMILES: | N[CH](Cc1ccc(cc1)[P](O)(O)=O)C(O)=O | InChi: | InChI=1S/C9H12NO5P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1 | Synonyms: | phosphophenylalanine | Definition date: | 2023-04-06 | Last modified: | 2024-09-27 | Release date: | 2023-04-19 | Identifier: | (2~{S})-2-azanyl-3-(4-phosphonophenyl)propanoic acid |
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 | 4L0 | Name: | (4R)-1-acetyl-4-(hexyloxy)-L-proline | Formula: | C13 H23 N O4 | SMILES: | N1(CC(CC1C(=O)O)OCCCCCC)C(C)=O | InChi: | InChI=1S/C13H23NO4/c1-3-4-5-6-7-18-11-8-12(13(16)17)14(9-11)10(2)15/h11-12H,3-9H2,1-2H3,(H,16,17)/t11-,12+/m1/s1 | Synonyms: | (4R)-1-acetyl-4-(hex-5-en-1-yloxy)-L-proline (bound form) | Definition date: | 2015-04-02 | Last modified: | 2024-09-27 | Release date: | 2015-07-29 | Identifier: | (4R)-1-acetyl-4-(hexyloxy)-L-proline |
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 | LFI | Name: | 1-[3,5-bis(3-bromanylpropanoyl)-1,3,5-triazinan-1-yl]-3-bromanyl-propan-1-one | Formula: | C12 H18 Br3 N3 O3 | SMILES: | BrCCC(=O)N1CN(CN(C1)C(=O)CCBr)C(=O)CCBr | InChi: | InChI=1S/C12H18Br3N3O3/c13-4-1-10(19)16-7-17(11(20)2-5-14)9-18(8-16)12(21)3-6-15/h1-9H2 | Synonyms: | Chemical crosslinker | Definition date: | 2022-07-01 | Last modified: | 2024-09-27 | Release date: | 2023-09-20 | Identifier: | 1-[3,5-bis(3-bromanylpropanoyl)-1,3,5-triazinan-1-yl]-3-bromanyl-propan-1-one |
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