| RMD | Name: | [(1,2,5,6-eta)-cyclooctane-1,2,5,6-tetrayl]{(1,2,3,4,5-eta)-1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]cyclopentadienyl}rhodium | Formula: | C19 H24 N O2 Rh | SMILES: | O=C1N(C(=O)CC1)CCC2%10C7C8C9C2[Rh]789%10456C3CCC6C5CCC34 | InChi: | InChI=1S/C11H12NO2.C8H12.Rh/c13-10-5-6-11(14)12(10)8-7-9-3-1-2-4-9 | Definition date: | 2013-10-18 | Last modified: | 2024-09-27 | Release date: | 2014-04-09 | Identifier: | [(1,2,5,6-eta)-cyclooctane-1,2,5,6-tetrayl]{(1,2,3,4,5-eta)-1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]cyclopentadienyl}rhodium |
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| WZJ | Name: | N-methyl-L-alloisoleucine | Formula: | C7 H15 N O2 | SMILES: | N(C)C(C(=O)O)C(C)CC | InChi: | InChI=1S/C7H15NO2/c1-4-5(2)6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t5-,6+/m1/s1 | Definition date: | 2020-11-19 | Last modified: | 2024-09-27 | Release date: | 2020-12-30 | Identifier: | N-methyl-L-alloisoleucine |
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| CFU | Name: | (2R)-2-[(1R)-1-(acetylamino)-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid | Formula: | C10 H14 N2 O4 S | SMILES: | O=CC(NC(=O)C)C1SCC(=C(C(=O)O)N1)C | InChi: | InChI=1S/C10H14N2O4S/c1-5-4-17-9(12-8(5)10(15)16)7(3-13)11-6(2)14/h3,7,9,12H,4H2,1-2H3,(H,11,14)(H,15,16)/t7-,9-/m1/s1 | Definition date: | 2014-09-05 | Last modified: | 2024-09-27 | Release date: | 2014-09-17 | Identifier: | (2R)-2-[(1R)-1-(acetylamino)-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
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| IML | Name: | N-METHYL-ISOLEUCINE | Formula: | C7 H15 N O2 | SMILES: | O=C(O)C(NC)C(CC)C | InChi: | InChI=1S/C7H15NO2/c1-4-5(2)6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t5-,6-/m0/s1 | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | N-methyl-L-isoleucine |
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| VOB | Name: | ~{N},~{N}-diethyl-2-(4-nitrophenoxy)ethanamine | Formula: | C12 H18 N2 O3 | SMILES: | CCN(CC)CCOc1ccc(cc1)[N+4](=O)=O | InChi: | InChI=1S/C12H18N2O3/c1-3-13(4-2)9-10-17-12-7-5-11(6-8-12)14(15)16/h5-8H,3-4,9-10H2,1-2H3/q+4 | Definition date: | 2023-03-21 | Last modified: | 2024-03-29 | Release date: | 2024-04-03 | Identifier: | ~{N},~{N}-diethyl-2-(4-nitrophenoxy)ethanamine |
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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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| KNX | Name: | 5'-([(3S)-3-amino-3-carboxypropyl]{4-[(4R)-7,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]butyl}amino)-5'-deoxyadenosine | Formula: | C27 H36 Cl2 N8 O5 | SMILES: | O=C(O)C(N)CCN(CCCCC1CNCc2c1ccc(Cl)c2Cl)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O | InChi: | InChI=1S/C27H36Cl2N8O5/c28-17-5-4-15-14(9-32-10-16(15)20(17)29)3-1-2-7-36(8-6-18(30)27(40)41)11-19-22(38)23(39)26(42-19)37-13-35-21-24(31)33-12-34-25(21)37/h4-5,12-14,18-19,22-23,26,32,38-39H,1-3,6-11,30H2,(H,40,41)(H2,31,33,34)/t14-,18-,19+,22+,23+,26+/m0/s1 | Definition date: | 2022-02-08 | Last modified: | 2023-02-10 | Release date: | 2023-02-15 | Identifier: | 5'-([(3S)-3-amino-3-carboxypropyl]{4-[(4R)-7,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]butyl}amino)-5'-deoxyadenosine |
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| EQ0 | Name: | [(2~{R},3~{S},4~{R},5~{R})-5-(5-azanyl-7-oxidanyl-imidazo[4,5-b]pyridin-3-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate | Formula: | C11 H15 N4 O8 P | SMILES: | Nc1cc(O)c2ncn([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)c2n1 | InChi: | InChI=1S/C11H15N4O8P/c12-6-1-4(16)7-10(14-6)15(3-13-7)11-9(18)8(17)5(23-11)2-22-24(19,20)21/h1,3,5,8-9,11,17-18H,2H2,(H3,12,14,16)(H2,19,20,21)/t5-,8-,9-,11-/m1/s1 | Definition date: | 2022-01-12 | Last modified: | 2022-08-22 | Release date: | 2022-07-20 | Identifier: | [(2~{R},3~{S},4~{R},5~{R})-5-(5-azanyl-7-oxidanyl-imidazo[4,5-b]pyridin-3-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
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| QV1 | Name: | (3S,4S)-4-methyl-1-(2-oxo-2,3-dihydro-1,3-benzoxazole-7-carbonyl)pyrrolidine-3-carboxylic acid | Formula: | C14 H14 N2 O5 | SMILES: | O=C(O)C1CN(CC1C)C(=O)c1cccc2NC(=O)Oc12 | InChi: | InChI=1S/C14H14N2O5/c1-7-5-16(6-9(7)13(18)19)12(17)8-3-2-4-10-11(8)21-14(20)15-10/h2-4,7,9H,5-6H2,1H3,(H,15,20)(H,18,19)/t7-,9-/m1/s1 | Definition date: | 2022-06-14 | Last modified: | 2022-07-01 | Release date: | 2022-07-06 | Identifier: | (3S,4S)-4-methyl-1-(2-oxo-2,3-dihydro-1,3-benzoxazole-7-carbonyl)pyrrolidine-3-carboxylic acid |
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| 83I | Name: | ethyl 4-chloranyl-3-oxidanylidene-butanoate | Formula: | C6 H9 Cl O3 | SMILES: | CCOC(=O)CC(=O)CCl | InChi: | InChI=1S/C6H9ClO3/c1-2-10-6(9)3-5(8)4-7/h2-4H2,1H3 | Definition date: | 2021-11-19 | Last modified: | 2022-04-01 | Release date: | 2022-04-06 | Identifier: | ethyl 4-chloranyl-3-oxidanylidene-butanoate |
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| 63I | Name: | (1R)-1-[7-[(2-fluoranyl-4-pyrazol-1-yl-phenyl)amino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol | Formula: | C25 H27 F N6 O | SMILES: | CN1CCC(CC1)[C](C)(O)c2ccc3cnc(Nc4ccc(cc4F)n5cccn5)cc3n2 | InChi: | InChI=1S/C25H27FN6O/c1-25(33,18-8-12-31(2)13-9-18)23-7-4-17-16-27-24(15-22(17)29-23)30-21-6-5-19(14-20(21)26)32-11-3-10-28-32/h3-7,10-11,14-16,18,33H,8-9,12-13H2,1-2H3,(H,27,30)/t25-/m1/s1 | Definition date: | 2021-09-09 | Last modified: | 2022-03-04 | Release date: | 2022-03-09 | Identifier: | (1~{R})-1-[7-[(2-fluoranyl-4-pyrazol-1-yl-phenyl)amino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol |
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| RK5 | Name: | 4-(2,3-dimethyl-1-benzofuran-5-yl)pyridine-2,6-diamine | Formula: | C15 H15 N3 O | SMILES: | Cc1oc2ccc(cc2c1C)c3cc(N)nc(N)c3 | InChi: | InChI=1S/C15H15N3O/c1-8-9(2)19-13-4-3-10(5-12(8)13)11-6-14(16)18-15(17)7-11/h3-7H,1-2H3,(H4,16,17,18) | Definition date: | 2020-09-30 | Last modified: | 2021-05-21 | Release date: | 2021-05-26 | Identifier: | 4-(2,3-dimethyl-1-benzofuran-5-yl)pyridine-2,6-diamine |
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| OEZ | Name: | ~{N}-cyclobutyl-3-(6-ethanoylpyrrolo[1,2-a]pyrimidin-8-yl)-4-methoxy-benzamide | Formula: | C21 H21 N3 O3 | SMILES: | COc1ccc(cc1c2cc(n3cccnc23)C(C)=O)C(=O)NC4CCC4 | InChi: | InChI=1S/C21H21N3O3/c1-13(25)18-12-17(20-22-9-4-10-24(18)20)16-11-14(7-8-19(16)27-2)21(26)23-15-5-3-6-15/h4,7-12,15H,3,5-6H2,1-2H3,(H,23,26) | Definition date: | 2020-03-02 | Last modified: | 2021-03-26 | Release date: | 2021-03-31 | Identifier: | ~{N}-cyclobutyl-3-(6-ethanoylpyrrolo[1,2-a]pyrimidin-8-yl)-4-methoxy-benzamide |
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| A6U | Name: | 1,5-anhydro-2-deoxy-2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-6-O-phosphono-D-altritol | Formula: | C10 H15 N2 O9 P | SMILES: | O=P(O)(O)OCC2OCC(N1C(=O)NC(=O)C=C1)C(O)C2O | InChi: | InChI=1S/C10H15N2O9P/c13-7-1-2-12(10(16)11-7)5-3-20-6(9(15)8(5)14)4-21-22(17,18)19/h1-2,5-6,8-9,14-15H,3-4H2,(H,11,13,16)(H2,17,18,19)/t5-,6-,8+,9-/m1/s1 | Synonyms: | ((2R,3S,4S,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydro-2H-pyran-2-yl)methyl dihydrogen phosphate | Definition date: | 2010-08-26 | Last modified: | 2021-03-13 | Identifier: | 1,5-anhydro-2-deoxy-2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-6-O-phosphono-D-altritol |
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| LDE | Name: | (2R)-2-{[(S)-[(1R)-1-amino-3-methylbutyl](hydroxy)phosphoryl]methyl}pentanedioic acid | Formula: | C11 H22 N O6 P | SMILES: | O=P(O)(CC(C(=O)O)CCC(=O)O)C(N)CC(C)C | InChi: | InChI=1S/C11H22NO6P/c1-7(2)5-9(12)19(17,18)6-8(11(15)16)3-4-10(13)14/h7-9H,3-6,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t8-,9+/m0/s1 | Synonyms: | L-LEU-D-GLU PHOSPHINATE PSEUDODIPEPTIDE | Definition date: | 2011-05-18 | Last modified: | 2021-03-01 | Identifier: | (2R)-2-{[(S)-[(1R)-1-amino-3-methylbutyl](hydroxy)phosphoryl]methyl}pentanedioic acid |
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| 0HG | Name: | N-[(4S)-4-ammonio-4-carboxybutanoyl]-S-(4-bromobenzyl)-L-cysteinylglycine | Formula: | C17 H23 Br N3 O6 S | SMILES: | Brc1ccc(cc1)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)[NH3+] | InChi: | InChI=1S/C17H22BrN3O6S/c18-11-3-1-10(2-4-11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/p+1/t12-,13-/m0/s1 | Synonyms: | S-(p-bromobenzyl)-glutathione | Definition date: | 2008-09-14 | Last modified: | 2021-03-01 | Identifier: | N-[(4S)-4-ammonio-4-carboxybutanoyl]-S-(4-bromobenzyl)-L-cysteinylglycine |
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| VUM | Name: | 5-[(4-{trans-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl}piperazin-1-yl)methyl]pyridin-2(1H)-one | Formula: | C23 H28 F3 N3 O2 | SMILES: | C1(C=CC(=CN1)CN2CCN(CC2)C4CCC(O)(c3cc(ccc3)C(F)(F)F)CC4)=O | InChi: | InChI=1S/C23H28F3N3O2/c24-23(25,26)19-3-1-2-18(14-19)22(31)8-6-20(7-9-22)29-12-10-28(11-13-29)16-17-4-5-21(30)27-15-17/h1-5,14-15,20,31H,6-13,16H2,(H,27,30)/t20-,22- | Definition date: | 2020-09-16 | Last modified: | 2020-12-04 | Release date: | 2020-12-09 | Identifier: | 5-[(4-{trans-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl}piperazin-1-yl)methyl]pyridin-2(1H)-one |
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| MKB | Name: | 6-[4-(1~{H}-indol-5-ylcarbonyl)piperazin-1-yl]sulfonyl-3~{H}-1,3-benzoxazol-2-one | Formula: | C20 H18 N4 O5 S | SMILES: | O=C1Nc2ccc(cc2O1)[S](=O)(=O)N3CCN(CC3)C(=O)c4ccc5[nH]ccc5c4 | InChi: | InChI=1S/C20H18N4O5S/c25-19(14-1-3-16-13(11-14)5-6-21-16)23-7-9-24(10-8-23)30(27,28)15-2-4-17-18(12-15)29-20(26)22-17/h1-6,11-12,21H,7-10H2,(H,22,26) | Definition date: | 2019-10-16 | Last modified: | 2020-07-24 | Release date: | 2020-07-29 | Identifier: | 6-[4-(1~{H}-indol-5-ylcarbonyl)piperazin-1-yl]sulfonyl-3~{H}-1,3-benzoxazol-2-one |
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| KWW | Name: | 1-(2-azanylethyl)-3-(3,4-dichlorophenyl)-~{N}-(phenylmethyl)pyrazole-4-carboxamide | Formula: | C19 H18 Cl2 N4 O | SMILES: | NCCn1cc(C(=O)NCc2ccccc2)c(n1)c3ccc(Cl)c(Cl)c3 | InChi: | InChI=1S/C19H18Cl2N4O/c20-16-7-6-14(10-17(16)21)18-15(12-25(24-18)9-8-22)19(26)23-11-13-4-2-1-3-5-13/h1-7,10,12H,8-9,11,22H2,(H,23,26) | Definition date: | 2019-07-02 | Last modified: | 2020-07-17 | Release date: | 2020-07-22 | Identifier: | 1-(2-azanylethyl)-3-(3,4-dichlorophenyl)-~{N}-(phenylmethyl)pyrazole-4-carboxamide |
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| CNP | Name: | 2-propenyl-N-acetyl-neuraminic acid | Formula: | C14 H23 N O8 | SMILES: | O=C(O)C1(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1)CC=C | InChi: | InChI=1S/C14H23NO8/c1-3-4-14(13(21)22)5-8(18)10(15-7(2)17)12(23-14)11(20)9(19)6-16/h3,8-12,16,18-20H,1,4-6H2,2H3,(H,15,17)(H,21,22)/t8-,9+,10+,11+,12+,14+/m0/s1 | Synonyms: | 2-PROPENYL-N-ACETYL-NEURAMIC ACID | Definition date: | 1999-07-08 | Last modified: | 2020-07-17 | Identifier: | 5-(acetylamino)-2,6-anhydro-3,5-dideoxy-2-prop-2-en-1-yl-D-erythro-L-manno-nononic acid |
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| 20C | Name: | 2-hydroxy-4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid | Formula: | C16 H11 N O5 | SMILES: | O=C(O)c1ccc(cc1O)N3C(=O)c2cccc(c2C3=O)C | InChi: | InChI=1S/C16H11NO5/c1-8-3-2-4-11-13(8)15(20)17(14(11)19)9-5-6-10(16(21)22)12(18)7-9/h2-7,18H,1H3,(H,21,22) | Synonyms: | 2-hydroxy-4-(4-methyl-1,3-dioxo-2,3-dihydro-1H- isoindol-2-yl)benzoic acid | Definition date: | 2009-08-06 | Last modified: | 2020-06-17 | Identifier: | 2-hydroxy-4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid |
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| 9B7 | Name: | 3',3'-cdIMP | Formula: | C20 H22 N8 O14 P2 | SMILES: | C5(C(C1C(COP(=O)(OC2C(COP(O1)(O)=O)OC(C2O)n4c3c(C(N=CN3)=O)nc4)O)O5)O)n7c6NC=NC(=O)c6nc7 | InChi: | InChI=1S/C20H22N8O14P2/c29-11-13-7(39-19(11)27-5-25-9-15(27)21-3-23-17(9)31)1-37-43(33,34)42-14-8(2-38-44(35,36)41-13)40-20(12(14)30)28-6-26-10-16(28)22-4-24-18(10)32/h3-8,11-14,19-20,29-30H,1-2H2,(H,33,34)(H,35,36)(H,21,23,31)(H,22,24,32)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 | Synonyms: | (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-3,5,10,12-tetrahydroxy-2,9-bis(6-oxo-3,6-dihydro-9H-purin-9-yl)octahydro-2H,5H,
7H,12H-5lambda~5~,12lambda~5~-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-5,12-dione | Definition date: | 2017-04-17 | Last modified: | 2020-06-17 | Release date: | 2017-09-27 | Identifier: | (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-3,5,10,12-tetrahydroxy-2,9-bis(6-oxo-3,6-dihydro-9H-purin-9-yl)octahydro-2H,5H,7H,12H-5lambda~5~,12lambda~5~-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-5,12-dione |
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| H1J | Name: | N-(3-chlorophenyl)-2-(4-fluorophenyl)acetamide | Formula: | C14 H11 Cl F N O | SMILES: | N(C(Cc1ccc(cc1)F)=O)c2cccc(c2)Cl | InChi: | InChI=1S/C14H11ClFNO/c15-11-2-1-3-13(9-11)17-14(18)8-10-4-6-12(16)7-5-10/h1-7,9H,8H2,(H,17,18) | Definition date: | 2018-06-08 | Last modified: | 2019-03-22 | Release date: | 2019-03-27 | Identifier: | N-(3-chlorophenyl)-2-(4-fluorophenyl)acetamide |
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| FFK | Name: | [(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl] [oxidanyl-[(2~{Z},6~{Z},10~{Z})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] hydrogen phosphate | Formula: | C28 H49 N O12 P2 | SMILES: | CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)O[P](O)(=O)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O | InChi: | InChI=1S/C28H49NO12P2/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-38-42(34,35)41-43(36,37)40-28-25(29-23(6)31)27(33)26(32)24(18-30)39-28/h10,12,14,16,24-28,30,32-33H,7-9,11,13,15,17-18H2,1-6H3,(H,29,31)(H,34,35)(H,36,37)/b20-12-,21-14-,22-16-/t24-,25-,26-,27-,28-/m1/s1 | Definition date: | 2018-06-27 | Last modified: | 2018-11-09 | Release date: | 2018-11-14 | Identifier: | [(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl] [oxidanyl-[(2~{Z},6~{Z},10~{Z})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] hydrogen phosphate |
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| AYK | Name: | (3~{S})-3-[(1~{S},3~{a}~{S},4~{E},7~{a}~{S})-7~{a}-methyl-4-[(2~{Z})-2-[(5~{S})-2-methylidene-5-oxidanyl-cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-3-oxidanyl-~{N}-propan-2-yl-butanamide | Formula: | C26 H41 N O3 | SMILES: | CC(C)NC(=O)C[C](C)(O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C | InChi: | InChI=1S/C26H41NO3/c1-17(2)27-24(29)16-26(5,30)23-13-12-22-19(7-6-14-25(22,23)4)9-10-20-15-21(28)11-8-18(20)3/h9-10,17,21-23,28,30H,3,6-8,11-16H2,1-2,4-5H3,(H,27,29)/b19-9+,20-10-/t21-,22-,23-,25-,26-/m0/s1 | Definition date: | 2017-08-31 | Last modified: | 2018-02-02 | Release date: | 2018-02-07 | Identifier: | (3~{S})-3-[(1~{S},3~{a}~{S},4~{E},7~{a}~{S})-7~{a}-methyl-4-[(2~{Z})-2-[(5~{S})-2-methylidene-5-oxidanyl-cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-3-oxidanyl-~{N}-propan-2-yl-butanamide |
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