 | RJA | Name: | Ratjadone A, bound form | Formula: | C28 H44 O6 | SMILES: | O=C(O)CCCC(O)/C=C/C(=CC(C)CC(=CC=CC(O)C1OC(/C=C/C)C(C(O)C1)C)C)C | InChi: | InChI=1S/C28H44O6/c1-6-9-26-22(5)25(31)18-27(34-26)24(30)12-7-10-19(2)16-21(4)17-20(3)14-15-23(29)11-8-13-28(32)33/h6-7,9-10,12,14-15,17,21-27,29-31H,8,11,13,16,18H2,1-5H3,(H,32,33)/b9-6+,12-7+,15-14+,19-10+,20-17-/t21-,22+,23-,24-,25-,26+,27-/m1/s1 | Definition date: | 2012-10-11 | Last modified: | 2024-09-27 | Release date: | 2013-01-04 | Identifier: | (1S,5R)-1,5-anhydro-5-[(1R,2E,4E,7R,8Z,10E,12R)-15-carboxy-1,12-dihydroxy-5,7,9-trimethylpentadeca-2,4,8,10-tetraen-1-yl]-2,4-dideoxy-2-methyl-1-[(1E)-prop-1-en-1-yl]-D-threo-pentitol |
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 | KMX | Name: | 1-{4-[(2-benzyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl}ethan-1-one | Formula: | C17 H21 N3 O S | SMILES: | CC(=O)N1CCN(CC1)Cc1cnc(Cc2ccccc2)s1 | InChi: | InChI=1S/C17H21N3OS/c1-14(21)20-9-7-19(8-10-20)13-16-12-18-17(22-16)11-15-5-3-2-4-6-15/h2-6,12H,7-11,13H2,1H3 | Definition date: | 2023-08-14 | Last modified: | 2024-09-27 | Release date: | 2023-11-08 | Identifier: | 1-{4-[(2-benzyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl}ethan-1-one |
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 | ZE9 | Name: | 1-[(3R,5R)-5-(furan-2-yl)-3-(5-methylfuran-2-yl)pyrazolidin-1-yl]ethan-1-one | Formula: | C14 H16 N2 O3 | SMILES: | CC(=O)N1NC(CC1c1ccco1)c1ccc(C)o1 | InChi: | InChI=1S/C14H16N2O3/c1-9-5-6-13(19-9)11-8-12(14-4-3-7-18-14)16(15-11)10(2)17/h3-7,11-12,15H,8H2,1-2H3/t11-,12-/m1/s1 | Definition date: | 2023-06-23 | Last modified: | 2024-09-27 | Release date: | 2023-07-12 | Identifier: | 1-[(3R,5R)-5-(furan-2-yl)-3-(5-methylfuran-2-yl)pyrazolidin-1-yl]ethan-1-one |
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 | T5Q | Name: | 2-[3,5-bis(fluoranyl)phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide | Formula: | C12 H15 F2 N O2 S | SMILES: | CC(C)(Oc1cc(F)cc(F)c1)C(=O)NCCS | InChi: | InChI=1S/C12H15F2NO2S/c1-12(2,11(16)15-3-4-18)17-10-6-8(13)5-9(14)7-10/h5-7,18H,3-4H2,1-2H3,(H,15,16) | Definition date: | 2020-12-15 | Last modified: | 2024-09-27 | Release date: | 2021-07-07 | Identifier: | 2-[3,5-bis(fluoranyl)phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide |
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 | PXF | Name: | 2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO-8-FLUORO-3-OXOPHENOXAZINE | Formula: | C16 H11 F N2 O6 | SMILES: | C1(C=O)=C(N)C(=O)C(=C2Oc3c(cc(F)c(C=O)c3N=C12)C)C | InChi: | InChI=1S/C16H11FN2O6/c1-4-3-6(17)7(15(21)22)10-13(4)25-14-5(2)12(20)9(18)8(16(23)24)11(14)19-10/h3H,18H2,1-2H3,(H,21,22)(H,23,24) | Synonyms: | 8-FLUORO-PHENOXAZINE | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | 2-amino-8-fluoro-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarbaldehyde |
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 | URE | Name: | UREA | Formula: | C H4 N2 O | SMILES: | O=C(N)N | InChi: | InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | urea |
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 | NUO | Name: | 2-chloranyl-~{N}-[[1-(1-phenylazanylcyclobutyl)carbonylpiperidin-4-yl]methyl]ethanamide | Formula: | C19 H26 Cl N3 O2 | SMILES: | ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCC2)Nc3ccccc3 | InChi: | InChI=1S/C19H26ClN3O2/c20-13-17(24)21-14-15-7-11-23(12-8-15)18(25)19(9-4-10-19)22-16-5-2-1-3-6-16/h1-3,5-6,15,22H,4,7-14H2,(H,21,24) | Definition date: | 2022-08-23 | Last modified: | 2024-09-27 | Release date: | 2023-09-20 | Identifier: | 2-chloranyl-~{N}-[[1-(1-phenylazanylcyclobutyl)carbonylpiperidin-4-yl]methyl]ethanamide |
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 | SCH | Name: | S-METHYL-THIO-CYSTEINE | Formula: | C4 H9 N O2 S2 | SMILES: | O=C(O)C(N)CSSC | InChi: | InChI=1S/C4H9NO2S2/c1-8-9-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | 3-(methyldisulfanyl)-L-alanine |
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 | 4LF | Name: | N-[2-[2,5-bis(oxidanylidene)pyrrol-1-yl]ethyl]-2,3-bis(oxidanyl)benzamide | Formula: | C13 H12 N2 O5 | SMILES: | Oc1cccc(C(=O)NCCN2C(=O)C=CC2=O)c1O | InChi: | InChI=1S/C13H12N2O5/c16-9-3-1-2-8(12(9)19)13(20)14-6-7-15-10(17)4-5-11(15)18/h1-5,16,19H,6-7H2,(H,14,20) | Definition date: | 2015-08-06 | Last modified: | 2024-09-27 | Release date: | 2015-11-18 | Identifier: | N-[2-[2,5-bis(oxidanylidene)pyrrol-1-yl]ethyl]-2,3-bis(oxidanyl)benzamide |
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 | PXH | Name: | (2~{R},4~{S})-5,5-dimethyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-5-thiophen-2-yl-pentan-2-yl]-1,3-thiazolidine-4-carboxylic acid | Formula: | C15 H21 N O4 S2 | SMILES: | CC1(C)S[CH](N[CH]1C(O)=O)[CH](C=O)[CH](O)CCc2sccc2 | InChi: | InChI=1S/C15H21NO4S2/c1-15(2)12(14(19)20)16-13(22-15)10(8-17)11(18)6-5-9-4-3-7-21-9/h3-4,7-8,10-13,16,18H,5-6H2,1-2H3,(H,19,20)/t10-,11-,12+,13-/m1/s1 | Definition date: | 2017-08-08 | Last modified: | 2024-09-27 | Release date: | 2017-09-27 | Identifier: | (2~{R},4~{S})-5,5-dimethyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-5-thiophen-2-yl-pentan-2-yl]-1,3-thiazolidine-4-carboxylic acid |
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 | 4LH | Name: | N-(3-{[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]methyl}phenyl)prop-2-enamide | Formula: | C26 H30 Cl N7 O2 | SMILES: | c3(Nc1c(OC)cc(cc1)N2CCN(C)CC2)ncc(c(n3)NCc4cc(NC(/C=C)=O)ccc4)Cl | InChi: | InChI=1S/C26H30ClN7O2/c1-4-24(35)30-19-7-5-6-18(14-19)16-28-25-21(27)17-29-26(32-25)31-22-9-8-20(15-23(22)36-3)34-12-10-33(2)11-13-34/h4-9,14-15,17H,1,10-13,16H2,2-3H3,(H,30,35)(H2,28,29,31,32) | Definition date: | 2015-04-10 | Last modified: | 2024-09-27 | Release date: | 2016-02-10 | Identifier: | N-(3-{[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]methyl}phenyl)prop-2-enamide |
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 | RXW | Name: | (5-methyl-1H-indazol-6-yl)boronic acid | Formula: | C8 H9 B N2 O2 | SMILES: | Cc1cc2cn[nH]c2cc1B(O)O | InChi: | InChI=1S/C8H9BN2O2/c1-5-2-6-4-10-11-8(6)3-7(5)9(12)13/h2-4,12-13H,1H3,(H,10,11) | Synonyms: | 5-Methyl-1H-indazole-6-boronic acid | Definition date: | 2020-10-31 | Last modified: | 2024-09-27 | Release date: | 2021-08-11 | Identifier: | (5-methyl-1~{H}-indazol-6-yl)boronic acid |
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 | UE1 | Name: | (4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-1-[({4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5-dihydro-
1H-1,2,4-triazol-1-yl}sulfonyl)amino]-4-formyl-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oate | Formula: | C23 H27 N10 O13 S2 | SMILES: | O=C1N(C(=NN1S(=O)(=O)NC(=O)NCC(C=O)NC(=O)C(=NOC(C([O-])=O)(C)C)/c2nc(sc2)N)c3ncc(O)c(O)c3)CC(O)CO | InChi: | InChI=1S/C23H28N10O13S2/c1-23(2,19(40)41)46-30-16(13-9-47-20(24)28-13)18(39)27-10(7-34)4-26-21(42)31-48(44,45)33-22(43)32(6-11(36)8-35)17(29-33)12-3-14(37)15(38)5-25-12/h3,5,7,9-11,35-36,38H,4,6,8H2,1-2H3,(H2,24,28)(H,25,37)(H,27,39)(H,40,41)(H2,26,31,42)/p-1/b30-16-/t10-,11+/m0/s1 | Synonyms: | MC-1 (open form) | Definition date: | 2011-11-14 | Last modified: | 2024-09-27 | Identifier: | (4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-1-[({4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-4-formyl-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oate |
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 | 4LJ | Name: | 1.7.6 3-bromanylpropan-1-amine | Formula: | C3 H8 Br N | SMILES: | NCCCBr | InChi: | InChI=1S/C3H8BrN/c4-2-1-3-5/h1-3,5H2 | Definition date: | 2015-04-10 | Last modified: | 2024-09-27 | Release date: | 2015-09-16 | Identifier: | 3-bromanylpropan-1-amine |
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 | T5W | Name: | 2-[3,5-bis(chloranyl)phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide | Formula: | C12 H15 Cl2 N O2 S | SMILES: | CC(C)(Oc1cc(Cl)cc(Cl)c1)C(=O)NCCS | InChi: | InChI=1S/C12H15Cl2NO2S/c1-12(2,11(16)15-3-4-18)17-10-6-8(13)5-9(14)7-10/h5-7,18H,3-4H2,1-2H3,(H,15,16) | Definition date: | 2020-12-15 | Last modified: | 2024-09-27 | Release date: | 2021-07-07 | Identifier: | 2-[3,5-bis(chloranyl)phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide |
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 | R5P | Name: | RIBOSE-5-PHOSPHATE | Formula: | C5 H11 O8 P | SMILES: | O=P(OCC(O)C(O)C(O)C=O)(O)O | InChi: | InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1 | Definition date: | 2001-06-19 | Last modified: | 2024-09-27 | Identifier: | 5-O-phosphono-D-ribose |
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 | URK | Name: | [(1S)-2-[(2,3-dimethoxyphenyl)methylamino]-1-(4-nitrophenyl)-2-oxidanylidene-ethyl] prop-2-enoate | Formula: | C20 H20 N2 O7 | SMILES: | COc1cccc(CNC(=O)[CH](OC(=O)C=C)c2ccc(cc2)[N+]([O-])=O)c1OC | InChi: | InChI=1S/C20H20N2O7/c1-4-17(23)29-19(13-8-10-15(11-9-13)22(25)26)20(24)21-12-14-6-5-7-16(27-2)18(14)28-3/h4-11,19H,1,12H2,2-3H3,(H,21,24)/t19-/m0/s1 | Synonyms: | [(1~{S})-2-[(2,3-dimethoxyphenyl)methylamino]-1-(4-nitrophenyl)-2-oxidanylidene-ethyl] prop-2-enoate | Definition date: | 2021-03-10 | Last modified: | 2024-09-27 | Release date: | 2021-06-16 | Identifier: | [(1~{S})-2-[(2,3-dimethoxyphenyl)methylamino]-1-(4-nitrophenyl)-2-oxidanylidene-ethyl] prop-2-enoate |
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 | PXL | Name: | 3-HYDROXY-5-(HYDROXYMETHYL)-2-METHYLISONICOTINALDEHYDE | Formula: | C8 H9 N O3 | SMILES: | O=Cc1c(cnc(c1O)C)CO | InChi: | InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 | Synonyms: | PYRIDOXAL | Definition date: | 2004-05-24 | Last modified: | 2024-09-27 | Identifier: | 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde |
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 | URL | Name: | [(2~{S})-2-azanyl-4-methyl-pentyl]carbamic acid | Formula: | C7 H16 N2 O2 | SMILES: | CC(C)C[CH](N)CNC(O)=O | InChi: | InChI=1S/C7H16N2O2/c1-5(2)3-6(8)4-9-7(10)11/h5-6,9H,3-4,8H2,1-2H3,(H,10,11)/t6-/m0/s1 | Definition date: | 2018-08-22 | Last modified: | 2024-09-27 | Release date: | 2021-02-17 | Identifier: | [(2~{S})-2-azanyl-4-methyl-pentyl]carbamic acid |
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 | YFF | Name: | 2-{[(2S)-1-amino-5-{[(1Z)-2-fluoroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid | Formula: | C15 H19 F N4 O4 | SMILES: | FCC(=[N@H])NCCCC(C(=O)N)NC(=O)c1ccccc1C(=O)O | InChi: | InChI=1S/C15H19FN4O4/c16-8-12(17)19-7-3-6-11(13(18)21)20-14(22)9-4-1-2-5-10(9)15(23)24/h1-2,4-5,11H,3,6-8H2,(H2,17,19)(H2,18,21)(H,20,22)(H,23,24)/t11-/m0/s1 | Synonyms: | o-F-amidine | Definition date: | 2011-08-16 | Last modified: | 2024-09-27 | Identifier: | 2-{[(2S)-1-amino-5-{[(1Z)-2-fluoroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid |
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 | OAR | Name: | N-(4-AMINO-5-HYDROXY-PENTYL)-GUANIDINE | Formula: | C6 H16 N4 O | SMILES: | [N@H]=C(NCCCC(N)CO)N | InChi: | InChI=1S/C6H16N4O/c7-5(4-11)2-1-3-10-6(8)9/h5,11H,1-4,7H2,(H4,8,9,10)/t5-/m0/s1 | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | 1-[(4S)-4-amino-5-hydroxypentyl]guanidine |
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 | X9Z | Name: | (1R,2S,5S)-N-[(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-1-yl)butan-2-yl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide | Formula: | C27 H40 F3 N5 O6 | SMILES: | CC1(C)C2C(C(=O)NC(CN3CCCC3=O)C(O)C(=O)N3CCC3)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C | InChi: | InChI=1S/C27H40F3N5O6/c1-25(2,3)20(32-24(41)27(28,29)30)23(40)35-12-14-17(26(14,4)5)18(35)21(38)31-15(13-34-9-6-8-16(34)36)19(37)22(39)33-10-7-11-33/h14-15,17-20,37H,6-13H2,1-5H3,(H,31,38)(H,32,41)/t14-,15-,17-,18-,19+,20+/m0/s1 | Definition date: | 2022-11-08 | Last modified: | 2024-09-27 | Release date: | 2023-10-11 | Identifier: | (1R,2S,5S)-N-[(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-1-yl)butan-2-yl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide |
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 | ZEK | Name: | 3-acetamido-N-methylbenzamide | Formula: | C10 H12 N2 O2 | SMILES: | O=C(C)Nc1cc(ccc1)C(=O)NC | InChi: | InChI=1S/C10H12N2O2/c1-7(13)12-9-5-3-4-8(6-9)10(14)11-2/h3-6H,1-2H3,(H,11,14)(H,12,13) | Definition date: | 2023-06-23 | Last modified: | 2024-09-27 | Release date: | 2023-07-12 | Identifier: | 3-acetamido-N-methylbenzamide |
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 | SCN | Name: | THIOCYANATE ION | Formula: | C N S | SMILES: | [S-]C#N | InChi: | InChI=1S/CHNS/c2-1-3/h3H/p-1 | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | thiocyanate |
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 | OAS | Name: | O-ACETYLSERINE | Formula: | C5 H9 N O4 | SMILES: | O=C(OCC(N)C(=O)O)C | InChi: | InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1 | Definition date: | 2000-02-01 | Last modified: | 2024-09-27 | Identifier: | O-acetyl-L-serine |
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