 | | 7YB | | Name: | benzyl (1-{[(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamoyl}cyclopropyl)carbamate | | Formula: | C28 H40 N4 O6 | | SMILES: | O=C(OCc1ccccc1)NC1(CC1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCNC1=O)CO | | InChi: | InChI=1S/C28H40N4O6/c33-17-22(16-21-11-14-29-24(21)34)30-25(35)23(15-19-7-3-1-4-8-19)31-26(36)28(12-13-28)32-27(37)38-18-20-9-5-2-6-10-20/h2,5-6,9-10,19,21-23,33H,1,3-4,7-8,11-18H2,(H,29,34)(H,30,35)(H,31,36)(H,32,37)/t21-,22-,23-/m0/s1 | | Definition date: | 2021-08-23 | | Last modified: | 2024-09-27 | | Release date: | 2022-07-20 | | Identifier: | benzyl (1-{[(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamoyl}cyclopropyl)carbamate |
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 | | KPR | | Name: | [(~{E},4~{S})-4-azanyl-3-oxidanylidene-pent-1-enyl] dihydrogen phosphate | | Formula: | C5 H10 N O5 P | | SMILES: | C[CH](N)C(=O)C=CO[P](O)(O)=O | | InChi: | InChI=1S/C5H10NO5P/c1-4(6)5(7)2-3-11-12(8,9)10/h2-4H,6H2,1H3,(H2,8,9,10)/b3-2+/t4-/m0/s1 | | Definition date: | 2016-08-11 | | Last modified: | 2024-09-27 | | Release date: | 2017-01-18 | | Identifier: | [(~{E},4~{S})-4-azanyl-3-oxidanylidene-pent-1-enyl] dihydrogen phosphate |
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 | | KPS | | Name: | pseudouridine 5'-phosphate, linear | | Formula: | C9 H15 N2 O9 P | | SMILES: | O=C1C(=CNC(=O)N1)CC(O)C(O)C(O)COP(=O)(O)O | | InChi: | InChI=1S/C9H15N2O9P/c12-5(1-4-2-10-9(16)11-8(4)15)7(14)6(13)3-20-21(17,18)19/h2,5-7,12-14H,1,3H2,(H2,17,18,19)(H2,10,11,15,16)/t5-,6+,7-/m0/s1 | | Synonyms: | 1-deoxy-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphono-D-ribitol | | Definition date: | 2012-08-16 | | Last modified: | 2024-09-27 | | Release date: | 2012-10-26 | | Identifier: | 1-deoxy-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphono-D-ribitol |
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 | | 7YI | | Name: | benzyl [(1S)-1-cyclopropyl-2-{[(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]amino}-2-oxoethyl]carbamate | | Formula: | C26 H36 N4 O6 | | SMILES: | O=C(OCc1ccccc1)NC(C1CC1)C(=O)NC(CC1CC1)C(=O)NC(CC1CCNC1=O)CO | | InChi: | InChI=1S/C26H36N4O6/c31-14-20(13-19-10-11-27-23(19)32)28-24(33)21(12-16-6-7-16)29-25(34)22(18-8-9-18)30-26(35)36-15-17-4-2-1-3-5-17/h1-5,16,18-22,31H,6-15H2,(H,27,32)(H,28,33)(H,29,34)(H,30,35)/t19-,20-,21-,22-/m0/s1 | | Definition date: | 2021-08-23 | | Last modified: | 2024-09-27 | | Release date: | 2022-07-20 | | Identifier: | benzyl [(1S)-1-cyclopropyl-2-{[(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]amino}-2-oxoethyl]carbamate |
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 | | 7YQ | | Name: | O-tert-butyl-N-{[(3-chlorophenyl)methoxy]carbonyl}-L-threonyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide | | Formula: | C32 H49 Cl N4 O7 | | SMILES: | CC(C)(C)OC(C)C(NC(=O)OCc1cccc(Cl)c1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCNC1=O)CO | | InChi: | InChI=1S/C32H49ClN4O7/c1-20(44-32(2,3)4)27(37-31(42)43-19-22-11-8-12-24(33)15-22)30(41)36-26(16-21-9-6-5-7-10-21)29(40)35-25(18-38)17-23-13-14-34-28(23)39/h8,11-12,15,20-21,23,25-27,38H,5-7,9-10,13-14,16-19H2,1-4H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/t20-,23+,25+,26+,27+/m1/s1 | | Definition date: | 2021-08-23 | | Last modified: | 2024-09-27 | | Release date: | 2022-07-20 | | Identifier: | O-tert-butyl-N-{[(3-chlorophenyl)methoxy]carbonyl}-L-threonyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide |
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 | | KQ9 | | Name: | 1-[(dimethylamino)methyl]cyclobutan-1-amine | | Formula: | C7 H16 N2 | | SMILES: | CN(C)CC1(N)CCC1 | | InChi: | InChI=1S/C7H16N2/c1-9(2)6-7(8)4-3-5-7/h3-6,8H2,1-2H3 | | Definition date: | 2022-06-01 | | Last modified: | 2024-09-27 | | Release date: | 2022-12-07 | | Identifier: | 1-[(dimethylamino)methyl]cyclobutan-1-amine |
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 | | 7YW | | Name: | O-tert-butyl-N-{[(3-chlorophenyl)methoxy]carbonyl}-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | | Formula: | C29 H45 Cl N4 O7 | | SMILES: | CC(C)(C)OC(C)C(NC(=O)OCc1cccc(Cl)c1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)CO | | InChi: | InChI=1S/C29H45ClN4O7/c1-17(2)12-23(26(37)32-22(15-35)14-20-10-11-31-25(20)36)33-27(38)24(18(3)41-29(4,5)6)34-28(39)40-16-19-8-7-9-21(30)13-19/h7-9,13,17-18,20,22-24,35H,10-12,14-16H2,1-6H3,(H,31,36)(H,32,37)(H,33,38)(H,34,39)/t18-,20+,22+,23+,24+/m1/s1 | | Definition date: | 2021-08-23 | | Last modified: | 2024-09-27 | | Release date: | 2022-07-20 | | Identifier: | O-tert-butyl-N-{[(3-chlorophenyl)methoxy]carbonyl}-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide |
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 | | KQI | | Name: | 6-azido-N-[(2S)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-phenyl-propan-2-yl]hexanamide | | Formula: | C19 H27 N5 O4 | | SMILES: | C[CH](O)[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)CCCCCN=[N+]=[N-])C=O | | InChi: | InChI=1S/C19H27N5O4/c1-14(26)17(13-25)23-19(28)16(12-15-8-4-2-5-9-15)22-18(27)10-6-3-7-11-21-24-20/h2,4-5,8-9,13-14,16-17,26H,3,6-7,10-12H2,1H3,(H,22,27)(H,23,28)/t14-,16+,17-/m1/s1 | | Synonyms: | Beta-lactone antibacterial agent (open form) | | Definition date: | 2022-06-02 | | Last modified: | 2024-09-27 | | Release date: | 2022-11-02 | | Identifier: | 6-azido-~{N}-[(2~{S})-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-phenyl-propan-2-yl]hexanamide |
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 | | 7YZ | | Name: | N-{[(3-chlorophenyl)methoxy]carbonyl}-L-valyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide | | Formula: | C29 H43 Cl N4 O6 | | SMILES: | CC(C)C(NC(=O)OCc1cccc(Cl)c1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCNC1=O)CO | | InChi: | InChI=1S/C29H43ClN4O6/c1-18(2)25(34-29(39)40-17-20-9-6-10-22(30)13-20)28(38)33-24(14-19-7-4-3-5-8-19)27(37)32-23(16-35)15-21-11-12-31-26(21)36/h6,9-10,13,18-19,21,23-25,35H,3-5,7-8,11-12,14-17H2,1-2H3,(H,31,36)(H,32,37)(H,33,38)(H,34,39)/t21-,23-,24-,25-/m0/s1 | | Definition date: | 2021-08-23 | | Last modified: | 2024-09-27 | | Release date: | 2022-07-20 | | Identifier: | N-{[(3-chlorophenyl)methoxy]carbonyl}-L-valyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide |
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 | | KR0 | | Name: | 3-decanoyloxypropyl decanoate | | Formula: | C23 H44 O4 | | SMILES: | CCCCCCCCCC(=O)OCCCOC(=O)CCCCCCCCC | | InChi: | InChI=1S/C23H44O4/c1-3-5-7-9-11-13-15-18-22(24)26-20-17-21-27-23(25)19-16-14-12-10-8-6-4-2/h3-21H2,1-2H3 | | Definition date: | 2015-12-09 | | Last modified: | 2024-09-27 | | Release date: | 2016-12-21 | | Identifier: | 3-decanoyloxypropyl decanoate |
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 | | KR3 | | Name: | N~6~-(ethoxycarbonyl)-L-lysine | | Formula: | C9 H18 N2 O4 | | SMILES: | O=C(NCCCCC(N)C(=O)O)OCC | | InChi: | InChI=1S/C9H18N2O4/c1-2-15-9(14)11-6-4-3-5-7(10)8(12)13/h7H,2-6,10H2,1H3,(H,11,14)(H,12,13)/t7-/m0/s1 | | Definition date: | 2022-02-14 | | Last modified: | 2024-09-27 | | Release date: | 2023-08-16 | | Identifier: | N~6~-(ethoxycarbonyl)-L-lysine |
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 | | 7ZS | | Name: | 3-methanoyl-2-oxidanyl-benzoic acid | | Formula: | C8 H6 O4 | | SMILES: | OC(=O)c1cccc(C=O)c1O | | InChi: | InChI=1S/C8H6O4/c9-4-5-2-1-3-6(7(5)10)8(11)12/h1-4,10H,(H,11,12) | | Definition date: | 2016-12-13 | | Last modified: | 2024-09-27 | | Release date: | 2017-02-08 | | Identifier: | 3-methanoyl-2-oxidanyl-benzoic acid |
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 | | 800 | | Name: | N-(1H-indole-2-carbonyl)-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | | Formula: | C27 H39 N5 O5 | | SMILES: | CC(C)C(NC(=O)c1cc2ccccc2[NH]1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)CO | | InChi: | InChI=1S/C27H39N5O5/c1-15(2)11-21(25(35)29-19(14-33)12-18-9-10-28-24(18)34)31-27(37)23(16(3)4)32-26(36)22-13-17-7-5-6-8-20(17)30-22/h5-8,13,15-16,18-19,21,23,30,33H,9-12,14H2,1-4H3,(H,28,34)(H,29,35)(H,31,37)(H,32,36)/t18-,19-,21-,23-/m0/s1 | | Definition date: | 2021-08-24 | | Last modified: | 2024-09-27 | | Release date: | 2022-07-20 | | Identifier: | N-(1H-indole-2-carbonyl)-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide |
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 | | KRN | | Name: | (4R)-4-hydroxy-4-(2-hydroxyphenyl)butanoic acid | | Formula: | C10 H12 O4 | | SMILES: | C(C(O)=O)CC(c1c(cccc1)O)O | | InChi: | InChI=1S/C10H12O4/c11-8-4-2-1-3-7(8)9(12)5-6-10(13)14/h1-4,9,11-12H,5-6H2,(H,13,14)/t9-/m1/s1 | | Definition date: | 2017-05-29 | | Last modified: | 2024-09-27 | | Release date: | 2022-12-28 | | Identifier: | (4R)-4-hydroxy-4-(2-hydroxyphenyl)butanoic acid |
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 | | KRT | | Name: | (~{E})-3-[3-(dihydroxyboranyl)phenyl]prop-2-enoic acid | | Formula: | C9 H9 B O4 | | SMILES: | OB(O)c1cccc(C=CC(O)=O)c1 | | InChi: | InChI=1S/C9H9BO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6,13-14H,(H,11,12)/b5-4+ | | Definition date: | 2019-06-19 | | Last modified: | 2024-09-27 | | Release date: | 2019-10-09 | | Identifier: | (~{E})-3-[3-(dihydroxyboranyl)phenyl]prop-2-enoic acid |
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 | | KS0 | | Name: | 1-{4-[(4-fluorophenyl)methyl]piperazin-1-yl}propan-1-one | | Formula: | C14 H19 F N2 O | | SMILES: | CCC(=O)N1CCN(Cc2ccc(F)cc2)CC1 | | InChi: | InChI=1S/C14H19FN2O/c1-2-14(18)17-9-7-16(8-10-17)11-12-3-5-13(15)6-4-12/h3-6H,2,7-11H2,1H3 | | Definition date: | 2023-08-14 | | Last modified: | 2024-09-27 | | Release date: | 2023-11-08 | | Identifier: | 1-{4-[(4-fluorophenyl)methyl]piperazin-1-yl}propan-1-one |
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 | | KS9 | | Name: | (phenylmethyl) N-[(3S,4S)-4-methyl-2-oxidanylidene-hexan-3-yl]carbamate | | Formula: | C15 H21 N O3 | | SMILES: | CC[CH](C)[CH](NC(=O)OCc1ccccc1)C(C)=O | | InChi: | InChI=1S/C15H21NO3/c1-4-11(2)14(12(3)17)16-15(18)19-10-13-8-6-5-7-9-13/h5-9,11,14H,4,10H2,1-3H3,(H,16,18)/t11-,14-/m0/s1 | | Synonyms: | benzyl ((3S,4R)-1-chloro-4-methyl-2-oxohexan-3-yl)carb (reacted form of) | | Definition date: | 2022-06-07 | | Last modified: | 2024-09-27 | | Release date: | 2023-06-14 | | Identifier: | (phenylmethyl) ~{N}-[(3~{S},4~{S})-4-methyl-2-oxidanylidene-hexan-3-yl]carbamate |
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 | | 80U | | Name: | 1-[(3R)-3-[4-azanyl-3-[3-chloranyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one | | Formula: | C24 H25 Cl N8 O2 | | SMILES: | Cn1ccnc1COc2ccc(cc2Cl)c3nn([CH]4CCCN(C4)C(=O)C=C)c5ncnc(N)c35 | | InChi: | InChI=1S/C24H25ClN8O2/c1-3-20(34)32-9-4-5-16(12-32)33-24-21(23(26)28-14-29-24)22(30-33)15-6-7-18(17(25)11-15)35-13-19-27-8-10-31(19)2/h3,6-8,10-11,14,16H,1,4-5,9,12-13H2,2H3,(H2,26,28,29)/t16-/m1/s1 | | Definition date: | 2017-03-10 | | Last modified: | 2024-09-27 | | Release date: | 2017-04-02 | | Identifier: | 1-[(3~{R})-3-[4-azanyl-3-[3-chloranyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one |
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 | | 816 | | Name: | 1-[(3R)-3-[4-azanyl-3-[3-chloranyl-4-[(6-methylpyridin-2-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one | | Formula: | C26 H26 Cl N7 O2 | | SMILES: | Cc1cccc(COc2ccc(cc2Cl)c3nn([CH]4CCCN(C4)C(=O)C=C)c5ncnc(N)c35)n1 | | InChi: | InChI=1S/C26H26ClN7O2/c1-3-22(35)33-11-5-8-19(13-33)34-26-23(25(28)29-15-30-26)24(32-34)17-9-10-21(20(27)12-17)36-14-18-7-4-6-16(2)31-18/h3-4,6-7,9-10,12,15,19H,1,5,8,11,13-14H2,2H3,(H2,28,29,30)/t19-/m1/s1 | | Definition date: | 2017-03-15 | | Last modified: | 2024-09-27 | | Release date: | 2017-09-06 | | Identifier: | 1-[(3~{R})-3-[4-azanyl-3-[3-chloranyl-4-[(6-methylpyridin-2-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one |
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 | | KSU | | Name: | 1-phenylpyrrolidine-2,5-dione | | Formula: | C10 H9 N O2 | | SMILES: | O=C1CCC(=O)N1c2ccccc2 | | InChi: | InChI=1S/C10H9NO2/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8/h1-5H,6-7H2 | | Synonyms: | N-Phenylmaleimide (reacted form of) | | Definition date: | 2022-06-07 | | Last modified: | 2024-09-27 | | Release date: | 2023-06-14 | | Identifier: | 1-phenylpyrrolidine-2,5-dione |
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 | | 81C | | Name: | N-[5-[[5-chloranyl-4-[(2-propan-2-ylsulfonylphenyl)amino]pyrimidin-2-yl]amino]-2-(4-ethylpiperazin-1-yl)-4-methoxy-phenyl]prop-2-enamide | | Formula: | C29 H36 Cl N7 O4 S | | SMILES: | CCN1CCN(CC1)c2cc(OC)c(Nc3ncc(Cl)c(Nc4ccccc4[S](=O)(=O)C(C)C)n3)cc2NC(=O)C=C | | InChi: | InChI=1S/C29H36ClN7O4S/c1-6-27(38)32-22-16-23(25(41-5)17-24(22)37-14-12-36(7-2)13-15-37)34-29-31-18-20(30)28(35-29)33-21-10-8-9-11-26(21)42(39,40)19(3)4/h6,8-11,16-19H,1,7,12-15H2,2-5H3,(H,32,38)(H2,31,33,34,35) | | Definition date: | 2017-03-15 | | Last modified: | 2024-09-27 | | Release date: | 2017-09-06 | | Identifier: | ~{N}-[5-[[5-chloranyl-4-[(2-propan-2-ylsulfonylphenyl)amino]pyrimidin-2-yl]amino]-2-(4-ethylpiperazin-1-yl)-4-methoxy-phenyl]prop-2-enamide |
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 | | KT6 | | Name: | 4,5-bis(chloranyl)-N-(2-hydroxyethyl)-2-sulfanyl-benzamide | | Formula: | C9 H9 Cl2 N O2 S | | SMILES: | OCCNC(=O)c1cc(Cl)c(Cl)cc1S | | InChi: | InChI=1S/C9H9Cl2NO2S/c10-6-3-5(8(15)4-7(6)11)9(14)12-1-2-13/h3-4,13,15H,1-2H2,(H,12,14) | | Synonyms: | 5,6-Dichloro-2-(2-hydroxyethyl)-1,2-benzisothiazol-3-one (reacted form of) | | Definition date: | 2022-06-07 | | Last modified: | 2024-09-27 | | Release date: | 2023-06-14 | | Identifier: | 4,5-bis(chloranyl)-~{N}-(2-hydroxyethyl)-2-sulfanyl-benzamide |
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 | | 81L | | Name: | N-[(benzyloxy)carbonyl]-3-methyl-L-valyl-3-cyclopropyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide | | Formula: | C27 H40 N4 O6 | | SMILES: | CC(C)(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC1CC1)C(=O)NC(CC1CCNC1=O)CO | | InChi: | InChI=1S/C27H40N4O6/c1-27(2,3)22(31-26(36)37-16-18-7-5-4-6-8-18)25(35)30-21(13-17-9-10-17)24(34)29-20(15-32)14-19-11-12-28-23(19)33/h4-8,17,19-22,32H,9-16H2,1-3H3,(H,28,33)(H,29,34)(H,30,35)(H,31,36)/t19-,20-,21-,22+/m0/s1 | | Definition date: | 2021-08-31 | | Last modified: | 2024-09-27 | | Release date: | 2022-07-20 | | Identifier: | N-[(benzyloxy)carbonyl]-3-methyl-L-valyl-3-cyclopropyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide |
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 | | 81R | | Name: | (4R)-4,5-disulfanyl-L-norvaline | | Formula: | C5 H11 N O2 S2 | | SMILES: | O=C(O)C(N)CC(S)CS | | InChi: | InChI=1S/C5H11NO2S2/c6-4(5(7)8)1-3(10)2-9/h3-4,9-10H,1-2,6H2,(H,7,8)/t3-,4+/m1/s1 | | Definition date: | 2014-02-19 | | Last modified: | 2024-09-27 | | Release date: | 2014-09-24 | | Identifier: | (4R)-4,5-disulfanyl-L-norvaline |
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 | | 81S | | Name: | (4S)-4,5-disulfanyl-L-norvaline | | Formula: | C5 H11 N O2 S2 | | SMILES: | O=C(O)C(N)CC(S)CS | | InChi: | InChI=1S/C5H11NO2S2/c6-4(5(7)8)1-3(10)2-9/h3-4,9-10H,1-2,6H2,(H,7,8)/t3-,4-/m0/s1 | | Definition date: | 2014-02-19 | | Last modified: | 2024-09-27 | | Release date: | 2014-09-24 | | Identifier: | (4S)-4,5-disulfanyl-L-norvaline |
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