 | | DMK | | Name: | 3,3-DIMETHYL ASPARTIC ACID | | Formula: | C6 H11 N O4 | | SMILES: | NC(C(C(O)=O)(C)C)C(=O)O | | InChi: | InChI=1S/C6H11NO4/c1-6(2,5(10)11)3(7)4(8)9/h3H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-/m1/s1 | | Definition date: | 2003-01-30 | | Last modified: | 2023-11-03 | | Identifier: | 3,3-dimethyl-L-aspartic acid |
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 | | H5M | | Name: | TRANS-3-HYDROXY-5-METHYLPROLINE | | Formula: | C6 H11 N O3 | | SMILES: | O=C(O)C1NC(C)CC1O | | InChi: | InChI=1S/C6H11NO3/c1-3-2-4(8)5(7-3)6(9)10/h3-5,7-8H,2H2,1H3,(H,9,10)/t3-,4-,5-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2023-11-03 | | Identifier: | (3S,5S)-3-hydroxy-5-methyl-L-proline |
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 | | HIC | | Name: | 4-METHYL-HISTIDINE | | Formula: | C7 H11 N3 O2 | | SMILES: | O=C(O)C(N)Cc1ncn(c1)C | | InChi: | InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2023-11-03 | | Identifier: | 1-methyl-L-histidine |
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 | | VLI | | Name: | (3S)-3-hydroxy-6-methyl-3-(trifluoromethyl)-1,3-dihydro-2H-indol-2-one | | Formula: | C10 H8 F3 N O2 | | SMILES: | FC(F)(F)C1(O)c2ccc(C)cc2NC1=O | | InChi: | InChI=1S/C10H8F3NO2/c1-5-2-3-6-7(4-5)14-8(15)9(6,16)10(11,12)13/h2-4,16H,1H3,(H,14,15)/t9-/m0/s1 | | Definition date: | 2022-08-29 | | Last modified: | 2022-10-28 | | Release date: | 2022-11-02 | | Identifier: | (3S)-3-hydroxy-6-methyl-3-(trifluoromethyl)-1,3-dihydro-2H-indol-2-one |
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 | | W36 | | Name: | 2-amino-N-(3-fluoro-4-methylphenyl)ethane-1-sulfonamide | | Formula: | C9 H13 F N2 O2 S | | SMILES: | O=S(=O)(Nc1ccc(C)c(F)c1)CCN | | InChi: | InChI=1S/C9H13FN2O2S/c1-7-2-3-8(6-9(7)10)12-15(13,14)5-4-11/h2-3,6,12H,4-5,11H2,1H3 | | Definition date: | 2022-09-02 | | Last modified: | 2022-10-28 | | Release date: | 2022-11-02 | | Identifier: | 2-amino-N-(3-fluoro-4-methylphenyl)ethane-1-sulfonamide |
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 | | U1B | | Name: | 4-nitro-3-[(3S)-3-oxidanylpiperidin-1-yl]benzaldehyde | | Formula: | C12 H14 N2 O4 | | SMILES: | O[CH]1CCCN(C1)c2cc(C=O)ccc2[N](=O)=O | | InChi: | InChI=1S/C12H14N2O4/c15-8-9-3-4-11(14(17)18)12(6-9)13-5-1-2-10(16)7-13/h3-4,6,8,10,16H,1-2,5,7H2/t10-/m0/s1 | | Synonyms: | 4-nitro-3-[(3~{S})-3-oxidanylpiperidin-1-yl]benzaldehyde | | Definition date: | 2021-01-17 | | Last modified: | 2021-06-04 | | Release date: | 2021-06-09 | | Identifier: | 4-nitro-3-[(3~{S})-3-oxidanylpiperidin-1-yl]benzaldehyde |
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 | | YED | | Name: | (3S,6S,9S,15aR)-9-[(2S)-butan-2-yl]-3-(6,6-dihydroxyoctyl)-6-[(1-methoxy-1H-indol-3-yl)methyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone | | Formula: | C34 H51 N5 O7 | | SMILES: | O=C1C(NC(C(NC(C2N(C(C(N1)C(C)CC)=O)CCCC2)=O)CCCCCC(CC)(O)O)=O)Cc3c4c(n(c3)OC)cccc4 | | InChi: | InChI=1S/C34H51N5O7/c1-5-22(3)29-33(43)38-19-13-11-17-28(38)32(42)35-25(15-8-7-12-18-34(44,45)6-2)30(40)36-26(31(41)37-29)20-23-21-39(46-4)27-16-10-9-14-24(23)27/h9-10,14,16,21-22,25-26,28-29,44-45H,5-8,11-13,15,17-20H2,1-4H3,(H,35,42)(H,36,40)(H,37,41)/t22-,25-,26-,28+,29-/m0/s1 | | Definition date: | 2021-02-23 | | Last modified: | 2021-04-30 | | Release date: | 2021-05-05 | | Identifier: | (3S,6S,9S,15aR)-9-[(2S)-butan-2-yl]-3-(6,6-dihydroxyoctyl)-6-[(1-methoxy-1H-indol-3-yl)methyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone |
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 | | 2BV | | Name: | (R)-(cyclohexylmethyl)[(2S)-3-{[(1S)-1-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropyl]phosphinic acid | | Formula: | C18 H28 Cl2 N O3 P | | SMILES: | Clc1ccc(cc1Cl)C(NCC(O)CP(=O)(O)CC2CCCCC2)C | | InChi: | InChI=1S/C18H28Cl2NO3P/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14/h7-9,13-14,16,21-22H,2-6,10-12H2,1H3,(H,23,24)/t13-,16-/m0/s1 | | Synonyms: | CGP 54626 | | Definition date: | 2013-09-19 | | Last modified: | 2021-03-01 | | Release date: | 2013-12-11 | | Identifier: | (R)-(cyclohexylmethyl)[(2S)-3-{[(1S)-1-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropyl]phosphinic acid |
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 | | W0Y | | Name: | N-methyl-4-sulfamoylbenzamide | | Formula: | C8 H10 N2 O3 S | | SMILES: | NS(c1ccc(cc1)C(NC)=O)(=O)=O | | InChi: | InChI=1S/C8H10N2O3S/c1-10-8(11)6-2-4-7(5-3-6)14(9,12)13/h2-5H,1H3,(H,10,11)(H2,9,12,13) | | Definition date: | 2020-09-24 | | Last modified: | 2021-01-08 | | Release date: | 2021-01-13 | | Identifier: | N-methyl-4-sulfamoylbenzamide |
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 | | D9F | | Name: | (3~{Z},5~{E},8~{S},9~{E},11~{E},14~{S},16~{R},17~{Z},19~{E},24~{R})-24-methyl-8,14,16-tris(oxidanyl)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one | | Formula: | C24 H34 O5 | | SMILES: | C[CH]1CCCC=CC=C[CH](O)C[CH](O)CC=CC=C[CH](O)CC=CC=CC(=O)O1 | | InChi: | InChI=1S/C24H34O5/c1-20-13-7-3-2-4-8-16-22(26)19-23(27)17-11-5-9-14-21(25)15-10-6-12-18-24(28)29-20/h2,4-6,8-12,14,16,18,20-23,25-27H,3,7,13,15,17,19H2,1H3/b4-2+,10-6+,11-5+,14-9+,16-8-,18-12-/t20-,21-,22+,23+/m1/s1 | | Definition date: | 2019-07-24 | | Last modified: | 2020-07-24 | | Release date: | 2020-07-29 | | Identifier: | (3~{Z},5~{E},8~{S},9~{E},11~{E},14~{S},16~{R},17~{Z},19~{E},24~{R})-24-methyl-8,14,16-tris(oxidanyl)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one |
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 | | 9GP | | Name: | N-(hydroxyacetyl)-beta-D-glucopyranosylamine | | Formula: | C8 H15 N O7 | | SMILES: | O=C(NC1OC(C(O)C(O)C1O)CO)CO | | InChi: | InChI=1S/C8H15NO7/c10-1-3-5(13)6(14)7(15)8(16-3)9-4(12)2-11/h3,5-8,10-11,13-15H,1-2H2,(H,9,12)/t3-,5-,6+,7-,8-/m1/s1 | | Synonyms: | N-(hydroxyacetyl)-beta-D-glucosylamine | | Definition date: | 2009-02-05 | | Last modified: | 2020-07-17 | | Identifier: | N-(hydroxyacetyl)-beta-D-glucopyranosylamine |
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 | | SGG | | Name: | [(2~{S})-3-[[(1~{S})-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxidanyl-propyl]-(phenylmethyl)phosphinic acid | | Formula: | C18 H22 Cl2 N O3 P | | SMILES: | C[CH](NC[CH](O)C[P](O)(=O)Cc1ccccc1)c2ccc(Cl)c(Cl)c2 | | InChi: | InChI=1S/C18H22Cl2NO3P/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14/h2-9,13,16,21-22H,10-12H2,1H3,(H,23,24)/t13-,16-/m0/s1 | | Definition date: | 2020-03-09 | | Last modified: | 2020-06-26 | | Release date: | 2020-07-01 | | Identifier: | [(2~{S})-3-[[(1~{S})-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxidanyl-propyl]-(phenylmethyl)phosphinic acid |
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 | | IZN | | Name: | (4bS,6S)-6-methoxy-1,4,6,7,9,10,12,13-octahydro-3H,5H-pyrano[4',3':3,4]pyrido[2,1-i]indol-3-one | | Formula: | C16 H21 N O3 | | SMILES: | O=C1OCC3=C(C1)C42C(=CCC(OC)C2)CCN4CC3 | | InChi: | InChI=1S/C16H21NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2,13H,3-10H2,1H3/t13-,16-/m0/s1 | | Synonyms: | (2S,13bS)-2-Methoxy-2,3,5,6,8,9,10,13-octahydro-1H,12H-benzo[i]pyrano[3,4-g]indolizin-12-one | | Definition date: | 2012-03-06 | | Last modified: | 2020-06-17 | | Release date: | 2012-08-24 | | Identifier: | (4bS,6S)-6-methoxy-1,4,6,7,9,10,12,13-octahydro-3H,5H-pyrano[4',3':3,4]pyrido[2,1-i]indol-3-one |
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 | | B36 | | Name: | 6-{[1-(anthracen-9-ylcarbonyl)piperidin-4-yl]methyl}-2-methylquinoline | | Formula: | C31 H28 N2 O | | SMILES: | O=C(c3c1ccccc1cc2ccccc23)N6CCC(Cc5cc4ccc(nc4cc5)C)CC6 | | InChi: | InChI=1S/C31H28N2O/c1-21-10-12-26-19-23(11-13-29(26)32-21)18-22-14-16-33(17-15-22)31(34)30-27-8-4-2-6-24(27)20-25-7-3-5-9-28(25)30/h2-13,19-20,22H,14-18H2,1H3 | | Synonyms: | Anthracen-9-yl-[4-(2-methyl-quinolin-6-ylmethyl)-piperidin-1-yl]-methanon | | Definition date: | 2009-04-17 | | Last modified: | 2020-06-17 | | Identifier: | 6-{[1-(anthracen-9-ylcarbonyl)piperidin-4-yl]methyl}-2-methylquinoline |
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 | | CS4 | | Name: | S-[3-(3,4-DICHLOROPHENYL)-3-OXOPROPYL]-L-CYSTEINE | | Formula: | C12 H13 Cl2 N O3 S | | SMILES: | Clc1ccc(C(=O)CCSCC(C(=O)O)N)cc1Cl | | InChi: | InChI=1S/C12H13Cl2NO3S/c13-8-2-1-7(5-9(8)14)11(16)3-4-19-6-10(15)12(17)18/h1-2,5,10H,3-4,6,15H2,(H,17,18)/t10-/m0/s1 | | Synonyms: | (R)-2-AMINO-3-(3-(3,4-DICHLOROPHENYL)-3-OXOPROPYLTHIO)PROPANOIC ACID | | Definition date: | 2007-02-07 | | Last modified: | 2020-06-17 | | Identifier: | S-[3-(3,4-dichlorophenyl)-3-oxopropyl]-L-cysteine |
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 | | B9O | | Name: | N-[(2S)-1-(1-benzothiophen-3-yl)-3-hydroxypropan-2-yl]-N~2~-methyl-L-valinamide | | Formula: | C17 H24 N2 O2 S | | SMILES: | N(C(C(=O)NC(Cc2c1ccccc1sc2)CO)C(C)C)C | | InChi: | InChI=1S/C17H24N2O2S/c1-11(2)16(18-3)17(21)19-13(9-20)8-12-10-22-15-7-5-4-6-14(12)15/h4-7,10-11,13,16,18,20H,8-9H2,1-3H3,(H,19,21)/t13-,16-/m0/s1 | | Definition date: | 2019-01-29 | | Last modified: | 2019-08-02 | | Release date: | 2019-08-07 | | Identifier: | N-[(2S)-1-(1-benzothiophen-3-yl)-3-hydroxypropan-2-yl]-N~2~-methyl-L-valinamide |
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 | | B9R | | Name: | N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-N~2~-methyl-L-valinamide | | Formula: | C17 H25 N3 O2 | | SMILES: | N(C)C(C(NC(Cc2c1c(cccc1)nc2)CO)=O)C(C)C | | InChi: | InChI=1S/C17H25N3O2/c1-11(2)16(18-3)17(22)20-13(10-21)8-12-9-19-15-7-5-4-6-14(12)15/h4-7,9,11,13,16,18-19,21H,8,10H2,1-3H3,(H,20,22)/t13-,16-/m0/s1 | | Definition date: | 2019-01-29 | | Last modified: | 2019-08-02 | | Release date: | 2019-08-07 | | Identifier: | N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-N~2~-methyl-L-valinamide |
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 | | WZO | | Name: | [(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl [phosphonooxy(sulfanyl)phosphoryl] hydrogen phosphate | | Formula: | C12 H21 N5 O13 P3 S | | SMILES: | CO[CH]1[CH](O)[CH](CO[P](O)(=O)O[P](S)(=O)O[P](O)(O)=O)O[CH]1n2c[n+](C)c3C(=O)NC(=Nc23)N | | InChi: | InChI=1S/C12H20N5O13P3S/c1-16-4-17(9-6(16)10(19)15-12(13)14-9)11-8(26-2)7(18)5(28-11)3-27-32(23,24)30-33(25,34)29-31(20,21)22/h4-5,7-8,11,18H,3H2,1-2H3,(H6-,13,14,15,19,20,21,22,23,24,25,34)/p+1/t5-,7-,8-,11-,33-/m1/s1 | | Definition date: | 2016-10-28 | | Last modified: | 2017-12-15 | | Release date: | 2017-12-20 | | Identifier: | [(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl [phosphonooxy(sulfanyl)phosphoryl] hydrogen phosphate |
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 | | RSE | | Name: | [(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl [phosphonooxy(selanyl)phosphoryl] hydrogen phosphate | | Formula: | C12 H21 N5 O13 P3 Se | | SMILES: | CO[CH]1[CH](O)[CH](CO[P](O)(=O)O[P]([SeH])(=O)O[P](O)(O)=O)O[CH]1n2c[n+](C)c3C(=O)NC(=Nc23)N | | InChi: | InChI=1S/C12H20N5O13P3Se/c1-16-4-17(9-6(16)10(19)15-12(13)14-9)11-8(26-2)7(18)5(28-11)3-27-32(23,24)30-33(25,34)29-31(20,21)22/h4-5,7-8,11,18H,3H2,1-2H3,(H6-,13,14,15,19,20,21,22,23,24,25,34)/p+1/t5-,7-,8-,11-,33-/m1/s1 | | Definition date: | 2016-10-28 | | Last modified: | 2017-11-24 | | Release date: | 2017-11-29 | | Identifier: | [(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl [phosphonooxy(selanyl)phosphoryl] hydrogen phosphate |
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 | | 6WE | | Name: | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine | | Formula: | C16 H17 F2 N3 O S | | SMILES: | Cc1onc(C)c1[CH]2C[C](C)(N=C(N)S2)c3ccc(F)cc3F | | InChi: | InChI=1S/C16H17F2N3OS/c1-8-14(9(2)22-21-8)13-7-16(3,20-15(19)23-13)11-5-4-10(17)6-12(11)18/h4-6,13H,7H2,1-3H3,(H2,19,20)/t13-,16-/m0/s1 | | Definition date: | 2016-07-08 | | Last modified: | 2016-09-02 | | Release date: | 2016-09-07 | | Identifier: | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine |
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 | | 6ZM | | Name: | 1-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl}ethan-1-one | | Formula: | C18 H20 N4 O | | SMILES: | C1N(C(=O)C)CCc4c1cnc(NC2Cc3c(C2)cccc3)n4 | | InChi: | InChI=1S/C18H20N4O/c1-12(23)22-7-6-17-15(11-22)10-19-18(21-17)20-16-8-13-4-2-3-5-14(13)9-16/h2-5,10,16H,6-9,11H2,1H3,(H,19,20,21) | | Definition date: | 2016-08-01 | | Last modified: | 2016-08-05 | | Release date: | 2016-08-10 | | Identifier: | 1-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl}ethan-1-one |
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 | | 6EM | | Name: | (2S)-1-amino-N,N,N-trimethyl-1-oxobutan-2-aminium | | Formula: | C7 H17 N2 O | | SMILES: | CCC(C(=O)N)[N+](C)(C)C | | InChi: | InChI=1S/C7H16N2O/c1-5-6(7(8)10)9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1/t6-/m0/s1 | | Definition date: | 2016-03-23 | | Last modified: | 2016-05-13 | | Release date: | 2016-05-18 | | Identifier: | (2S)-1-amino-N,N,N-trimethyl-1-oxobutan-2-aminium |
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 | | C7W | | Name: | (3R,3aS,4R,6aR)-4-(3,3,3-trifluoropropoxy)hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate | | Formula: | C32 H41 F3 N4 O9 S | | SMILES: | O=S(=O)(c2cc1oc(nc1cc2)NC)N(CC(C)C)CC(O)C(NC(=O)OC3C4C(OCCC(F)(F)F)COC4OC3)Cc5ccccc5 | | InChi: | InChI=1S/C32H41F3N4O9S/c1-19(2)15-39(49(42,43)21-9-10-22-25(14-21)47-30(36-3)37-22)16-24(40)23(13-20-7-5-4-6-8-20)38-31(41)48-27-18-46-29-28(27)26(17-45-29)44-12-11-32(33,34)35/h4-10,14,19,23-24,26-29,40H,11-13,15-18H2,1-3H3,(H,36,37)(H,38,41)/t23-,24+,26-,27-,28-,29+/m0/s1 | | Definition date: | 2015-02-05 | | Last modified: | 2015-05-01 | | Release date: | 2015-05-06 | | Identifier: | (3R,3aS,4R,6aR)-4-(3,3,3-trifluoropropoxy)hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate |
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 | | HAU | | Name: | 1-acetyl-N-(5-methylpyridin-2-yl)piperidine-4-carboxamide | | Formula: | C14 H19 N3 O2 | | SMILES: | O=C(N2CCC(C(=O)Nc1ncc(cc1)C)CC2)C | | InChi: | InChI=1S/C14H19N3O2/c1-10-3-4-13(15-9-10)16-14(19)12-5-7-17(8-6-12)11(2)18/h3-4,9,12H,5-8H2,1-2H3,(H,15,16,19) | | Definition date: | 2012-10-08 | | Last modified: | 2014-09-05 | | Release date: | 2013-06-26 | | Identifier: | 1-acetyl-N-(5-methylpyridin-2-yl)piperidine-4-carboxamide |
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 | | 3FW | | Name: | 1-{2-[(Z)-iminomethyl]pyrimidin-4-yl}methanamine | | Formula: | C6 H8 N4 | | SMILES: | [N@H]=Cc1nc(ccn1)CN | | InChi: | InChI=1S/C6H8N4/c7-3-5-1-2-9-6(4-8)10-5/h1-2,4,8H,3,7H2/b8-4- | | Definition date: | 2014-08-12 | | Last modified: | 2014-09-05 | | Release date: | 2014-09-10 | | Identifier: | 1-{2-[(Z)-iminomethyl]pyrimidin-4-yl}methanamine |
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