 | | CIX | | Name: | N-[(benzyloxy)carbonyl]-L-leucyl-N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-L-leucinamide | | Formula: | C25 H42 B N3 O6 | | SMILES: | O=C(NC(B(O)O)CC(C)C)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C | | InChi: | InChI=1S/C25H42BN3O6/c1-16(2)12-20(24(31)29-22(26(33)34)14-18(5)6)27-23(30)21(13-17(3)4)28-25(32)35-15-19-10-8-7-9-11-19/h7-11,16-18,20-22,33-34H,12-15H2,1-6H3,(H,27,30)(H,28,32)(H,29,31)/t20-,21-,22-/m0/s1 | | Synonyms: | MG262 | | Definition date: | 2012-08-02 | | Last modified: | 2021-03-01 | | Release date: | 2013-06-26 | | Identifier: | N-[(benzyloxy)carbonyl]-L-leucyl-N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-L-leucinamide |
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 | | SU5 | | Name: | 1~{H}-indol-2-yl(pyridin-3-yl)methanone | | Formula: | C14 H10 N2 O | | SMILES: | O=C(c1[nH]c2ccccc2c1)c3cccnc3 | | InChi: | InChI=1S/C14H10N2O/c17-14(11-5-3-7-15-9-11)13-8-10-4-1-2-6-12(10)16-13/h1-9,16H | | Definition date: | 2020-12-01 | | Last modified: | 2021-02-26 | | Release date: | 2021-03-03 | | Identifier: | 1~{H}-indol-2-yl(pyridin-3-yl)methanone |
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 | | FBX | | Name: | ethyl N-[2-azanyl-4-[(4-fluorophenyl)methylamino]phenyl]carbamate | | Formula: | C16 H18 F N3 O2 | | SMILES: | CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N | | InChi: | InChI=1S/C16H18FN3O2/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11/h3-9,19H,2,10,18H2,1H3,(H,20,21) | | Synonyms: | Retigabine, Ezogabine | | Definition date: | 2020-04-27 | | Last modified: | 2020-11-05 | | Release date: | 2020-09-16 | | Identifier: | ethyl ~{N}-[2-azanyl-4-[(4-fluorophenyl)methylamino]phenyl]carbamate |
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 | | EQV | | Name: | Loganic acid | | Formula: | C16 H24 O10 | | SMILES: | CC1C(CC2C(=COC(C12)OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)O | | InChi: | InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1 | | Synonyms: | (1S,4aS,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxyl
ic acid | | Definition date: | 2018-01-29 | | Last modified: | 2020-07-17 | | Release date: | 2018-02-07 | | Identifier: | (1S,4aS,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxyl
ic acid |
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 | | SCG | | Name: | Secologanin | | Formula: | C17 H24 O10 | | SMILES: | O=CCC2C(C(=O)OC)=COC(OC1OC(C(O)C(O)C1O)CO)C2C=C | | InChi: | InChI=1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8-,9+,11-,12-,13+,14-,16+,17+/m1/s1 | | Synonyms: | METHYL (2S,3R,4S)-2-(BETA-D-GLUCOPYRANOSYLOXY)-4-(2-OXOETHYL)-3-VINYL-3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLATE | | Definition date: | 2006-01-19 | | Last modified: | 2020-07-17 | | Identifier: | methyl (2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-4-(2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate |
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 | | GL9 | | Name: | N-[(5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2,4-dioxo-6-oxa-1,3-diazaspiro[4.5]dec-3-yl]acetamide | | Formula: | C10 H15 N3 O8 | | SMILES: | O=C2N(C(=O)NC21OC(C(O)C(O)C1O)CO)NC(=O)C | | InChi: | InChI=1S/C10H15N3O8/c1-3(15)12-13-8(19)10(11-9(13)20)7(18)6(17)5(16)4(2-14)21-10/h4-7,14,16-18H,2H2,1H3,(H,11,20)(H,12,15)/t4-,5-,6+,7-,10+/m1/s1 | | Synonyms: | N-(8,9,10-TRIHYDROXY-7-HYDROXYMETHYL-2,4-DIOXO-6-OXA-1,3-DIAZA-SPIRO[4.5]DEC-3-YL-ACETAMIDE | | Definition date: | 2000-09-15 | | Last modified: | 2020-07-17 | | Identifier: | N-[(5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2,4-dioxo-6-oxa-1,3-diazaspiro[4.5]dec-3-yl]acetamide |
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 | | IPT | | Name: | 1-methylethyl 1-thio-beta-D-galactopyranoside | | Formula: | C9 H18 O5 S | | SMILES: | S(C(C)C)C1OC(C(O)C(O)C1O)CO | | InChi: | InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1 | | Synonyms: | ISOPROPYL-1-BETA-D-THIOGALACTOSIDE | | Definition date: | 1999-07-08 | | Last modified: | 2020-07-17 | | Identifier: | 1-methylethyl 1-thio-beta-D-galactopyranoside |
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 | | 1GN | | Name: | 2-amino-2-deoxy-beta-D-galactopyranose | | Formula: | C6 H13 N O5 | | SMILES: | OC1C(O)C(OC(O)C1N)CO | | InChi: | InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6-/m1/s1 | | Synonyms: | beta-D-galactosamine | | Definition date: | 1999-07-08 | | Last modified: | 2020-07-17 | | Identifier: | 2-amino-2-deoxy-beta-D-galactopyranose |
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 | | QGM | | Name: | (2R,4S)-5,7-dichloro-4-[(phenylcarbamoyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid | | Formula: | C17 H15 Cl2 N3 O3 | | SMILES: | N1c3c(C(CC1C(O)=O)NC(Nc2ccccc2)=O)c(cc(c3)Cl)Cl | | InChi: | InChI=1S/C17H15Cl2N3O3/c18-9-6-11(19)15-12(7-9)21-14(16(23)24)8-13(15)22-17(25)20-10-4-2-1-3-5-10/h1-7,13-14,21H,8H2,(H,23,24)(H2,20,22,25)/t13-,14+/m0/s1 | | Definition date: | 2019-10-29 | | Last modified: | 2020-07-10 | | Release date: | 2020-07-15 | | Identifier: | (2R,4S)-5,7-dichloro-4-[(phenylcarbamoyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid |
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 | | PTQ | | Name: | 2-phenylethyl 1-thio-beta-D-galactopyranoside | | Formula: | C14 H20 O5 S | | SMILES: | S(CCc1ccccc1)C2OC(C(O)C(O)C2O)CO | | InChi: | InChI=1S/C14H20O5S/c15-8-10-11(16)12(17)13(18)14(19-10)20-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2/t10-,11+,12+,13-,14+/m1/s1 | | Synonyms: | 2-Phenylethyl beta-D-thiogalactoside, PETG | | Definition date: | 2010-08-26 | | Last modified: | 2020-06-17 | | Identifier: | 2-phenylethyl 1-thio-beta-D-galactopyranoside |
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 | | TIY | | Name: | 2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one | | Formula: | C11 H8 O5 | | SMILES: | O=C2c1c(O)c(O)c(O)cc1C=CC=C2O | | InChi: | InChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14) | | Synonyms: | Purpurogallin | | Definition date: | 2011-08-30 | | Last modified: | 2020-06-17 | | Identifier: | 2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one |
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 | | UPF | | Name: | URIDINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUOROGALACTOSE | | Formula: | C15 H23 F N2 O16 P2 | | SMILES: | O=P(OC1OC(C(O)C(O)C1F)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O | | InChi: | InChI=1S/C15H23FN2O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9+,10-,11-,12-,13-,14-/m1/s1 | | Synonyms: | URIDINE-5'-MONOPHOSPHATE 2-DEOXY-2-FLUORO-GALACTOPYRANOSYL-MONOPHOSPHATE ESTER | | Definition date: | 2000-11-30 | | Last modified: | 2020-06-17 | | Identifier: | [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4S,5R,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name) |
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 | | K7I | | Name: | L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-alaninamide | | Formula: | C16 H25 N3 O3 | | SMILES: | O=C(NC(C(=O)NC(Cc1ccccc1)C(O)C)C)C(N)C | | InChi: | InChI=1S/C16H25N3O3/c1-10(17)15(21)18-11(2)16(22)19-14(12(3)20)9-13-7-5-4-6-8-13/h4-8,10-12,14,20H,9,17H2,1-3H3,(H,18,21)(H,19,22)/t10-,11-,12+,14-/m0/s1 | | Synonyms: | ALA-ALA-PHE-CHLOROMETHYL KETONE | | Definition date: | 2007-11-12 | | Last modified: | 2020-06-17 | | Identifier: | L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-alaninamide |
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 | | MGE | | Name: | (1S)-2-(ALPHA-L-ALLOPYRANOSYLOXY)-1-[(TRIDECANOYLOXY)METHYL]ETHYL PALMITATE | | Formula: | C38 H72 O10 | | SMILES: | O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC1OC(C(O)C(O)C1O)CO)CCCCCCCCCCCC | | InChi: | InChI=1S/C38H72O10/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-34(41)47-31(30-46-38-37(44)36(43)35(42)32(28-39)48-38)29-45-33(40)26-24-22-20-18-14-12-10-8-6-4-2/h31-32,35-39,42-44H,3-30H2,1-2H3/t31-,32+,35+,36+,37+,38-/m1/s1 | | Synonyms: | MONOGALACTOSYL-DIACYLGLYCEROL | | Definition date: | 2005-10-03 | | Last modified: | 2020-06-17 | | Identifier: | (1S)-2-(alpha-L-allopyranosyloxy)-1-[(tridecanoyloxy)methyl]ethyl hexadecanoate |
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 | | 1FL | | Name: | 5-(2,4-DIFLUOROPHENYL)-2-HYDROXY-BENZOIC ACID | | Formula: | C13 H8 F2 O3 | | SMILES: | O=C(O)c1cc(ccc1O)c2ccc(F)cc2F | | InChi: | InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18) | | Synonyms: | Diflunisal | | Definition date: | 2005-07-26 | | Last modified: | 2020-06-17 | | Identifier: | 2',4'-difluoro-4-hydroxybiphenyl-3-carboxylic acid |
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 | | JD2 | | Name: | 5-azanyl-3-[1-(pyridin-2-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile | | Formula: | C18 H14 N6 | | SMILES: | Nc1[nH]nc(c2ccc3ccn(Cc4ccccn4)c3c2)c1C#N | | InChi: | InChI=1S/C18H14N6/c19-10-15-17(22-23-18(15)20)13-5-4-12-6-8-24(16(12)9-13)11-14-3-1-2-7-21-14/h1-9H,11H2,(H3,20,22,23) | | Definition date: | 2019-02-19 | | Last modified: | 2020-03-13 | | Release date: | 2020-03-18 | | Identifier: | 5-azanyl-3-[1-(pyridin-2-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile |
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 | | QWM | | Name: | N~2~,N~4~-bis[(1R)-1-cyclopropylethyl]-6-[6-(trifluoromethyl)pyridin-2-yl]-1,3,5-triazine-2,4-diamine | | Formula: | C19 H23 F3 N6 | | SMILES: | c4(c2nc(NC(C)C1CC1)nc(n2)NC(C3CC3)C)nc(C(F)(F)F)ccc4 | | InChi: | InChI=1S/C19H23F3N6/c1-10(12-6-7-12)23-17-26-16(14-4-3-5-15(25-14)19(20,21)22)27-18(28-17)24-11(2)13-8-9-13/h3-5,10-13H,6-9H2,1-2H3,(H2,23,24,26,27,28)/t10-,11-/m1/s1 | | Definition date: | 2020-01-08 | | Last modified: | 2020-01-31 | | Release date: | 2020-02-05 | | Identifier: | N~2~,N~4~-bis[(1R)-1-cyclopropylethyl]-6-[6-(trifluoromethyl)pyridin-2-yl]-1,3,5-triazine-2,4-diamine |
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 | | Q5M | | Name: | 4-(naphthalen-1-yl)-4-oxobutanoic acid | | Formula: | C14 H12 O3 | | SMILES: | c1(C(CCC(O)=O)=O)cccc2c1cccc2 | | InChi: | InChI=1S/C14H12O3/c15-13(8-9-14(16)17)12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8-9H2,(H,16,17) | | Definition date: | 2019-09-23 | | Last modified: | 2019-11-08 | | Release date: | 2019-11-13 | | Identifier: | 4-(naphthalen-1-yl)-4-oxobutanoic acid |
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 | | B9L | | Name: | N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-Nalpha-methyl-L-phenylalaninamide | | Formula: | C21 H25 N3 O2 | | SMILES: | N(C(C(=O)NC(Cc2c1c(cccc1)nc2)CO)Cc3ccccc3)C | | InChi: | InChI=1S/C21H25N3O2/c1-22-20(11-15-7-3-2-4-8-15)21(26)24-17(14-25)12-16-13-23-19-10-6-5-9-18(16)19/h2-10,13,17,20,22-23,25H,11-12,14H2,1H3,(H,24,26)/t17-,20-/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]-Nalpha-methyl-L-phenylalaninamide |
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 | | GH1 | | Name: | (5S)-5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione | | Formula: | C19 H17 N O5 S | | SMILES: | c1(ccc(cc1)CC2C(NC(=O)S2)=O)OCC(c3cccc(OC)c3)=O | | InChi: | InChI=1S/C19H17NO5S/c1-24-15-4-2-3-13(10-15)16(21)11-25-14-7-5-12(6-8-14)9-17-18(22)20-19(23)26-17/h2-8,10,17H,9,11H2,1H3,(H,20,22,23)/t17-/m0/s1 | | Definition date: | 2018-05-21 | | Last modified: | 2019-05-17 | | Release date: | 2019-05-22 | | Identifier: | (5S)-5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione |
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 | | HJM | | Name: | (5beta)-12-methoxyibogamine | | Formula: | C20 H26 N2 O | | SMILES: | N14CC2CC(C1C(C2)c3nc5c(c3CC4)cc(OC)cc5)CC | | InChi: | InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13+,17+,20+/m1/s1 | | Definition date: | 2018-07-06 | | Last modified: | 2019-04-19 | | Release date: | 2019-04-24 | | Identifier: | (5beta)-12-methoxyibogamine |
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 | | JTD | | Name: | N-[(2S,3S,4R)-1-{[4-O-(cyclopropylmethyl)-alpha-D-galactopyranosyl]oxy}-3,4-dihydroxyoctadecan-2-yl]hexacosanamide | | Formula: | C54 H105 N O9 | | SMILES: | C2(OC(CO)C(OCC1CC1)C(C2O)O)OCC(C(C(CCCCCCCCCCCCCC)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC | | InChi: | InChI=1S/C54H105NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-49(58)55-46(50(59)47(57)38-36-34-32-30-28-16-14-12-10-8-6-4-2)44-63-54-52(61)51(60)53(48(42-56)64-54)62-43-45-40-41-45/h45-48,50-54,56-57,59-61H,3-44H2,1-2H3,(H,55,58)/t46-,47+,48+,50-,51+,52+,53-,54-/m0/s1 | | Definition date: | 2018-09-21 | | Last modified: | 2019-01-04 | | Release date: | 2019-01-09 | | Identifier: | N-[(2S,3S,4R)-1-{[4-O-(cyclopropylmethyl)-alpha-D-galactopyranosyl]oxy}-3,4-dihydroxyoctadecan-2-yl]hexacosanamide |
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 | | A9J | | Name: | Hexafluorophosphate anion | | Formula: | F6 P | | SMILES: | F[P](F)(F)(F)(F)F | | InChi: | InChI=1S/F6P/c1-7(2,3,4,5)6 | | Definition date: | 2017-07-13 | | Last modified: | 2018-05-25 | | Release date: | 2018-05-30 |
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 | | 8EC | | Name: | 6-fluoranyl-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide | | Formula: | C15 H13 F N4 O S | | SMILES: | NC(=O)c1cc(F)cc2[nH]c(nc12)c3sc4CNCCc4c3 | | InChi: | InChI=1S/C15H13FN4OS/c16-8-4-9(14(17)21)13-10(5-8)19-15(20-13)11-3-7-1-2-18-6-12(7)22-11/h3-5,18H,1-2,6H2,(H2,17,21)(H,19,20) | | Definition date: | 2017-06-20 | | Last modified: | 2018-04-20 | | Release date: | 2018-04-25 | | Identifier: | 6-fluoranyl-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide |
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 | | F0Y | | Name: | methyl 4-[(3-{(1R)-2-cyano-1-[(5-methyl-3H-imidazo[4,5-b]pyridin-2-yl)amino]ethyl}phenyl)methyl]piperidine-1-carboxylate | | Formula: | C24 H28 N6 O2 | | SMILES: | C(=O)(N1CCC(CC1)Cc4cc(C(Nc2nc3c(n2)ccc(n3)C)CC#N)ccc4)OC | | InChi: | InChI=1S/C24H28N6O2/c1-16-6-7-21-22(26-16)29-23(28-21)27-20(8-11-25)19-5-3-4-18(15-19)14-17-9-12-30(13-10-17)24(31)32-2/h3-7,15,17,20H,8-10,12-14H2,1-2H3,(H2,26,27,28,29)/t20-/m1/s1 | | Definition date: | 2018-02-23 | | Last modified: | 2018-03-29 | | Release date: | 2018-04-04 | | Identifier: | methyl 4-[(3-{(1R)-2-cyano-1-[(5-methyl-3H-imidazo[4,5-b]pyridin-2-yl)amino]ethyl}phenyl)methyl]piperidine-1-carboxylate |
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