| WS9 | Name: | N-[(1E,3R)-5-amino-1-(1,3-oxazol-2-yl)-5-oxopent-1-en-3-yl]-1-{1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carbonyl}-L-prolinamide | Formula: | C24 H25 F3 N4 O5 | SMILES: | FC(F)(F)Oc1ccc(cc1)C1(CC1)C(=O)N1CCCC1C(=O)NC(/C=C/c1ncco1)CC(N)=O | InChi: | InChI=1S/C24H25F3N4O5/c25-24(26,27)36-17-6-3-15(4-7-17)23(9-10-23)22(34)31-12-1-2-18(31)21(33)30-16(14-19(28)32)5-8-20-29-11-13-35-20/h3-8,11,13,16,18H,1-2,9-10,12,14H2,(H2,28,32)(H,30,33) | Definition date: | 2022-10-17 | Last modified: | 2024-09-27 | Release date: | 2023-10-11 | Identifier: | N-[(1E,3R)-5-amino-1-(1,3-oxazol-2-yl)-5-oxopent-1-en-3-yl]-1-{1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carbonyl}-L-prolinamide |
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| Y5F | Name: | 2-chloro-N-(5-cyanopyridin-3-yl)-5-nitrobenzamide | Formula: | C13 H7 Cl N4 O3 | SMILES: | O=C(Nc1cc(cnc1)C#N)c1cc(ccc1Cl)[N+]([O-])=O | InChi: | InChI=1S/C13H7ClN4O3/c14-12-2-1-10(18(20)21)4-11(12)13(19)17-9-3-8(5-15)6-16-7-9/h1-4,6-7H,(H,17,19) | Definition date: | 2023-01-05 | Last modified: | 2024-09-27 | Release date: | 2024-04-17 | Identifier: | 2-chloro-N-(5-cyanopyridin-3-yl)-5-nitrobenzamide |
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| XOO | Name: | 4-{2-[({4-[(2P)-2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl]phenyl}methyl)amino]ethyl}-2-hydroxybenzaldehyde | Formula: | C33 H28 N6 O2 | SMILES: | O=Cc1ccc(cc1O)CCNCc1ccc(cc1)n1c2nc(ccc2nc1c1cccnc1N)c1ccccc1 | InChi: | InChI=1S/C33H28N6O2/c34-31-27(7-4-17-36-31)32-38-29-15-14-28(24-5-2-1-3-6-24)37-33(29)39(32)26-12-9-23(10-13-26)20-35-18-16-22-8-11-25(21-40)30(41)19-22/h1-15,17,19,21,35,41H,16,18,20H2,(H2,34,36) | Definition date: | 2023-11-06 | Last modified: | 2024-09-27 | Release date: | 2024-09-04 | Identifier: | 4-{2-[({4-[(2P)-2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl]phenyl}methyl)amino]ethyl}-2-hydroxybenzaldehyde |
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| XOP | Name: | 8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL PHENYLPHOSPHONATE | Formula: | C14 H20 N O3 P | SMILES: | OP(OC2CC1N(C)C(CC1)C2)c3ccccc3 | InChi: | InChI=1S/C14H20NO3P/c1-15-11-7-8-12(15)10-13(9-11)18-19(16,17)14-5-3-2-4-6-14/h2-6,11-13H,7-10H2,1H3,(H,16,17)/t11-,12+,13+ | Definition date: | 2010-11-25 | Last modified: | 2024-09-27 | Identifier: | (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl hydrogen (R)-phenylphosphonite |
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| SM3 | Name: | (1R)-1-(2-THIENYLACETYLAMINO)-1-PHENYLMETHYLBORONIC ACID | Formula: | C13 H14 B N O3 S | SMILES: | O=C(NC(B(O)O)c1ccccc1)Cc2sccc2 | InChi: | InChI=1S/C13H14BNO3S/c16-12(9-11-7-4-8-19-11)15-13(14(17)18)10-5-2-1-3-6-10/h1-8,13,17-18H,9H2,(H,15,16)/t13-/m0/s1 | Definition date: | 2002-10-23 | Last modified: | 2024-09-27 | Identifier: | {(R)-phenyl[(thiophen-2-ylacetyl)amino]methyl}boronic acid |
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| V0G | Name: | N-(3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)-4-{[4-(dimethylamino)butanoyl]amino}benzamide | Formula: | C31 H30 Cl N7 O2 | SMILES: | c1c(ccc(c1)NC(=O)CCCN(C)C)C(=O)Nc2cccc(c2)Nc3nc(c(Cl)cn3)c4c5c(nc4)cccc5 | InChi: | InChI=1S/C31H30ClN7O2/c1-39(2)16-6-11-28(40)35-21-14-12-20(13-15-21)30(41)36-22-7-5-8-23(17-22)37-31-34-19-26(32)29(38-31)25-18-33-27-10-4-3-9-24(25)27/h3-5,7-10,12-15,17-19,33H,6,11,16H2,1-2H3,(H,35,40)(H,36,41)(H,34,37,38) | Definition date: | 2020-06-10 | Last modified: | 2024-09-27 | Release date: | 2020-09-09 | Identifier: | N-(3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)-4-{[4-(dimethylamino)butanoyl]amino}benzamide |
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| SM4 | Name: | (1R)-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-1-(3-(2-CARBOXYVINYL)-PHENYL) METHYLBORONIC ACID | Formula: | C16 H16 B N O5 S | SMILES: | O=C(NC(B(O)O)c1cccc(C=CC(=O)O)c1)Cc2sccc2 | InChi: | InChI=1S/C16H16BNO5S/c19-14(10-13-5-2-8-24-13)18-16(17(22)23)12-4-1-3-11(9-12)6-7-15(20)21/h1-9,16,22-23H,10H2,(H,18,19)(H,20,21)/b7-6+/t16-/m0/s1 | Synonyms: | (2E)-3-(3-{(R)-(DIHYDROXYBORYL)[(2-THIENYLACETYL)AMINO]METHYL}PHENYL)ACRYLIC ACID | Definition date: | 2006-09-06 | Last modified: | 2024-09-27 | Identifier: | (2E)-3-(3-{(R)-(dihydroxyboranyl)[(thiophen-2-ylacetyl)amino]methyl}phenyl)prop-2-enoic acid |
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| IT3 | Name: | (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid | Formula: | C21 H37 N3 O8 S | SMILES: | CC(C)CC(NC(=O)OCC1CC1CCC)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O | InChi: | InChI=1S/C21H37N3O8S/c1-4-5-13-9-15(13)11-32-21(28)24-16(8-12(2)3)19(26)23-17(20(27)33(29,30)31)10-14-6-7-22-18(14)25/h12-17,20,27H,4-11H2,1-3H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/t13-,14+,15+,16+,17+,20+/m1/s1 | Definition date: | 2022-01-27 | Last modified: | 2024-09-27 | Release date: | 2022-02-09 | Identifier: | (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid |
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| YMS | Name: | (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1r,4S)-4-phenylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid | Formula: | C26 H39 N3 O8 S | SMILES: | CC(C)CC(NC(=O)OC1CCC(CC1)c1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O | InChi: | InChI=1S/C26H39N3O8S/c1-16(2)14-21(24(31)28-22(25(32)38(34,35)36)15-19-12-13-27-23(19)30)29-26(33)37-20-10-8-18(9-11-20)17-6-4-3-5-7-17/h3-7,16,18-22,25,32H,8-15H2,1-2H3,(H,27,30)(H,28,31)(H,29,33)(H,34,35,36)/t18-,19-,20-,21-,22-,25+/m0/s1 | Definition date: | 2021-03-12 | Last modified: | 2024-09-27 | Release date: | 2021-03-24 | Identifier: | (1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1r,4S)-4-phenylcyclohexyl]oxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid |
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| ULW | Name: | [(2~{Z},6~{Z})-3,7,11-trimethyldodeca-2,6-dienyl] 3-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]propanoate | Formula: | C22 H35 N O4 | SMILES: | CC(C)CCCC(C)=CCCC(C)=CCOC(=O)CCN1C(=O)CCC1=O | InChi: | InChI=1S/C22H35NO4/c1-17(2)7-5-8-18(3)9-6-10-19(4)14-16-27-22(26)13-15-23-20(24)11-12-21(23)25/h9,14,17H,5-8,10-13,15-16H2,1-4H3/b18-9-,19-14- | Definition date: | 2021-03-01 | Last modified: | 2024-09-27 | Release date: | 2021-09-22 | Identifier: | [(2~{Z},6~{Z})-3,7,11-trimethyldodeca-2,6-dienyl] 3-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]propanoate |
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| ZQB | Name: | Pomotrelvir bound form | Formula: | C23 H28 Cl N5 O3 | SMILES: | Clc1cccc2cc([NH]c21)C(=O)NC(CC1CC1)C(=O)NC(CC1CCCNC1=O)C=N | InChi: | InChI=1S/C23H28ClN5O3/c24-17-5-1-3-14-11-19(28-20(14)17)23(32)29-18(9-13-6-7-13)22(31)27-16(12-25)10-15-4-2-8-26-21(15)30/h1,3,5,11-13,15-16,18,25,28H,2,4,6-10H2,(H,26,30)(H,27,31)(H,29,32)/b25-12-/t15-,16-,18-/m0/s1 | Definition date: | 2023-06-30 | Last modified: | 2024-09-27 | Release date: | 2023-08-09 | Identifier: | 7-chloro-N-[(2S)-3-cyclopropyl-1-({(1Z,2S)-1-imino-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]-1H-indole-2-carboxamide |
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| S6T | Name: | pretilachlor | Formula: | C17 H26 Cl N O2 | SMILES: | CCCOCCN(C(=O)CCl)c1c(CC)cccc1CC | InChi: | InChI=1S/C17H26ClNO2/c1-4-11-21-12-10-19(16(20)13-18)17-14(5-2)8-7-9-15(17)6-3/h7-9H,4-6,10-13H2,1-3H3 | Synonyms: | 2-chloranyl-~{N}-(2,6-diethylphenyl)-~{N}-(2-propoxyethyl)ethanamide | Definition date: | 2020-11-10 | Last modified: | 2024-09-27 | Release date: | 2021-01-13 | Identifier: | 2-chloranyl-~{N}-(2,6-diethylphenyl)-~{N}-(2-propoxyethyl)ethanamide |
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| T09 | Name: | (2S,4R)-2-amino-4-methyloctanoic acid | Formula: | C9 H19 N O2 | SMILES: | NC(CC(C)CCCC)C(=O)O | InChi: | InChI=1S/C9H19NO2/c1-3-4-5-7(2)6-8(10)9(11)12/h7-8H,3-6,10H2,1-2H3,(H,11,12)/t7-,8+/m1/s1 | Definition date: | 2022-07-13 | Last modified: | 2024-09-27 | Release date: | 2023-05-24 | Identifier: | (2S,4R)-2-amino-4-methyloctanoic acid |
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| VV8 | Name: | 3-(cyclooctylamino)-4-ethylsulfonyl-2,5,6-tris(fluoranyl)benzenesulfonamide | Formula: | C16 H23 F3 N2 O4 S2 | SMILES: | CC[S](=O)(=O)c1c(F)c(F)c(c(F)c1NC2CCCCCCC2)[S](N)(=O)=O | InChi: | InChI=1S/C16H23F3N2O4S2/c1-2-26(22,23)16-12(18)11(17)15(27(20,24)25)13(19)14(16)21-10-8-6-4-3-5-7-9-10/h10,21H,2-9H2,1H3,(H2,20,24,25) | Definition date: | 2023-04-05 | Last modified: | 2024-09-27 | Release date: | 2024-04-10 | Identifier: | 3-(cyclooctylamino)-4-ethylsulfonyl-2,5,6-tris(fluoranyl)benzenesulfonamide |
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| YMV | Name: | (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1r,4S)-4-phenylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid | Formula: | C26 H39 N3 O8 S | SMILES: | CC(C)CC(NC(=O)OC1CCC(CC1)c1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O | InChi: | InChI=1S/C26H39N3O8S/c1-16(2)14-21(24(31)28-22(25(32)38(34,35)36)15-19-12-13-27-23(19)30)29-26(33)37-20-10-8-18(9-11-20)17-6-4-3-5-7-17/h3-7,16,18-22,25,32H,8-15H2,1-2H3,(H,27,30)(H,28,31)(H,29,33)(H,34,35,36)/t18-,19-,20-,21-,22-,25-/m0/s1 | Definition date: | 2021-03-12 | Last modified: | 2024-09-27 | Release date: | 2021-03-24 | Identifier: | (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1r,4S)-4-phenylcyclohexyl]oxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid |
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| YMY | Name: | (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)methoxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid | Formula: | C24 H43 N3 O8 S | SMILES: | CC(C)CC(NC(=O)OCC1CCC(CCC)CC1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O | InChi: | InChI=1S/C24H43N3O8S/c1-4-5-16-6-8-17(9-7-16)14-35-24(31)27-19(12-15(2)3)22(29)26-20(23(30)36(32,33)34)13-18-10-11-25-21(18)28/h15-20,23,30H,4-14H2,1-3H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t16-,17-,18-,19-,20-,23+/m0/s1 | Definition date: | 2021-03-12 | Last modified: | 2024-09-27 | Release date: | 2021-03-24 | Identifier: | (1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1s,4S)-4-propylcyclohexyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid |
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| Y5O | Name: | 2-chloro-N-(6-cyanopyridin-3-yl)-5-nitrobenzamide | Formula: | C13 H7 Cl N4 O3 | SMILES: | N#Cc1ccc(NC(=O)c2cc(ccc2Cl)[N+]([O-])=O)cn1 | InChi: | InChI=1S/C13H7ClN4O3/c14-12-4-3-10(18(20)21)5-11(12)13(19)17-9-2-1-8(6-15)16-7-9/h1-5,7H,(H,17,19) | Definition date: | 2023-01-05 | Last modified: | 2024-09-27 | Release date: | 2024-04-17 | Identifier: | 2-chloro-N-(6-cyanopyridin-3-yl)-5-nitrobenzamide |
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| T0D | Name: | (2~{S})-~{N}-[(1~{R})-1-[bis($l^{1}-oxidanyl)-methoxy-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{R})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[[2-(3-chlorophenyl)-2-methyl-propoxy]-oxidanylidene-methyl]amino]-4-methyl-pentanamide | Formula: | C26 H38 Cl N3 O9 S | SMILES: | CC(COC(=O)NC(CC(C)C)C(NC(C(OC(C)=O)S(=O)(=O)O)CC1CCNC1=O)=O)(C)c2cc(ccc2)Cl | InChi: | InChI=1S/C26H38ClN3O9S/c1-15(2)11-20(30-25(34)38-14-26(4,5)18-7-6-8-19(27)13-18)23(33)29-21(12-17-9-10-28-22(17)32)24(39-16(3)31)40(35,36)37/h6-8,13,15,17,20-21,24H,9-12,14H2,1-5H3,(H,28,32)(H,29,33)(H,30,34)(H,35,36,37)/t17-,20-,21-,24+/m0/s1 | Definition date: | 2020-03-16 | Last modified: | 2024-09-27 | Release date: | 2020-09-30 | Identifier: | (1R,2S)-1-(acetyloxy)-2-[(N-{[2-(3-chlorophenyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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| UM2 | Name: | (2S)-2-amino-N-butyl-propanamide | Formula: | C7 H16 N2 O | SMILES: | O=C(NCCCC)C(N)C | InChi: | InChI=1S/C7H16N2O/c1-3-4-5-9-7(10)6(2)8/h6H,3-5,8H2,1-2H3,(H,9,10)/t6-/m0/s1 | Synonyms: | N-butyl-L-alaninamide | Definition date: | 2009-03-24 | Last modified: | 2024-09-27 | Identifier: | N-butyl-L-alaninamide |
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| V0Q | Name: | [4-(4-ethylpiperazin-1-yl)sulfonylphenyl]methanol | Formula: | C13 H20 N2 O3 S | SMILES: | CCN1CCN(CC1)[S](=O)(=O)c2ccc(CO)cc2 | InChi: | InChI=1S/C13H20N2O3S/c1-2-14-7-9-15(10-8-14)19(17,18)13-5-3-12(11-16)4-6-13/h3-6,16H,2,7-11H2,1H3 | Definition date: | 2021-04-01 | Last modified: | 2024-09-27 | Release date: | 2021-06-09 | Identifier: | [4-(4-ethylpiperazin-1-yl)sulfonylphenyl]methanol |
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| SMC | Name: | S-METHYLCYSTEINE | Formula: | C4 H9 N O2 S | SMILES: | O=C(O)C(N)CSC | InChi: | InChI=1S/C4H9NO2S/c1-8-2-3(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: | S-methyl-L-cysteine |
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| YN1 | Name: | (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)methoxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid | Formula: | C24 H43 N3 O8 S | SMILES: | CC(C)CC(NC(=O)OCC1CCC(CCC)CC1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O | InChi: | InChI=1S/C24H43N3O8S/c1-4-5-16-6-8-17(9-7-16)14-35-24(31)27-19(12-15(2)3)22(29)26-20(23(30)36(32,33)34)13-18-10-11-25-21(18)28/h15-20,23,30H,4-14H2,1-3H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t16-,17-,18-,19-,20-,23-/m0/s1 | Definition date: | 2021-03-12 | Last modified: | 2024-09-27 | Release date: | 2021-03-24 | Identifier: | (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1s,4S)-4-propylcyclohexyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid |
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| XP1 | Name: | 4-(DIMETHYLAMINO)BENZOIC ACID | Formula: | C9 H11 N O2 | SMILES: | O=C(O)c1ccc(N(C)C)cc1 | InChi: | InChI=1S/C9H11NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6H,1-2H3,(H,11,12) | Definition date: | 2007-07-19 | Last modified: | 2024-09-27 | Identifier: | 4-(dimethylamino)benzoic acid |
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| YN3 | Name: | ~{N}-[(1~{S})-2-(dimethylamino)-1-phenyl-ethyl]-6,6-dimethyl-3-[[4-(propanoylamino)phenyl]carbonylamino]-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide | Formula: | C28 H35 N7 O3 | SMILES: | CCC(=O)Nc1ccc(cc1)C(=O)Nc2n[nH]c3c2CN(C(=O)N[CH](CN(C)C)c4ccccc4)C3(C)C | InChi: | InChI=1S/C28H35N7O3/c1-6-23(36)29-20-14-12-19(13-15-20)26(37)31-25-21-16-35(28(2,3)24(21)32-33-25)27(38)30-22(17-34(4)5)18-10-8-7-9-11-18/h7-15,22H,6,16-17H2,1-5H3,(H,29,36)(H,30,38)(H2,31,32,33,37)/t22-/m1/s1 | Definition date: | 2023-12-06 | Last modified: | 2024-09-27 | Release date: | 2024-05-29 | Identifier: | ~{N}-[(1~{S})-2-(dimethylamino)-1-phenyl-ethyl]-6,6-dimethyl-3-[[4-(propanoylamino)phenyl]carbonylamino]-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide |
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| TTQ | Name: | 6-AMINO-7-HYDROXY-L-TRYPTOPHAN | Formula: | C11 H13 N3 O3 | SMILES: | O=C(O)C(N)Cc2c1ccc(c(O)c1nc2)N | InChi: | InChI=1S/C11H13N3O3/c12-7-2-1-6-5(3-8(13)11(16)17)4-14-9(6)10(7)15/h1-2,4,8,14-15H,3,12-13H2,(H,16,17)/t8-/m0/s1 | Definition date: | 2006-08-21 | Last modified: | 2024-09-27 | Identifier: | 6-amino-7-hydroxy-L-tryptophan |
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