 | | WEQ | | Name: | (1~{R},2~{S})-2-[[(2~{S})-2-[[2-(1~{H}-benzimidazol-2-ylsulfanyl)-2-methyl-propoxy]carbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid;molecular oxygen | | Formula: | C25 H37 N5 O8 S2 | | SMILES: | CC(C)CC(NC(=O)OCC(C)(C)Sc1nc2ccccc2[NH]1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O | | InChi: | InChI=1S/C25H37N5O8S2/c1-14(2)11-18(21(32)27-19(22(33)40(35,36)37)12-15-9-10-26-20(15)31)30-24(34)38-13-25(3,4)39-23-28-16-7-5-6-8-17(16)29-23/h5-8,14-15,18-19,22,33H,9-13H2,1-4H3,(H,26,31)(H,27,32)(H,28,29)(H,30,34)(H,35,36,37)/t15-,18-,19-,22+/m0/s1 | | Definition date: | 2022-09-05 | | Last modified: | 2024-09-27 | | Release date: | 2022-09-14 | | Identifier: | (1R,2S)-2-{[N-({2-[(1H-benzimidazol-2-yl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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 | | UOX | | Name: | 3-(oxido-lambda~4~-selanyl)-L-alanine | | Formula: | C3 H6 N O3 Se | | SMILES: | O=C(O)C(N)C[SeH]=O | | InChi: | InChI=1S/C3H6NO3Se/c4-2(1-8-7)3(5)6/h2H,1,4H2,(H,5,6)/q-1/t2-/m0/s1 | | Definition date: | 2013-06-13 | | Last modified: | 2024-09-27 | | Identifier: | 3-(oxido-lambda~4~-selanyl)-L-alanine |
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 | | K46 | | Name: | ~{N}-[(3~{S})-5-azanyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2~{H}-quinolin-3-yl]propanamide | | Formula: | C19 H20 F3 N3 O | | SMILES: | CCC(=O)N[CH]1CN(c2ccc(cc2)C(F)(F)F)c3cccc(N)c3C1 | | InChi: | InChI=1S/C19H20F3N3O/c1-2-18(26)24-13-10-15-16(23)4-3-5-17(15)25(11-13)14-8-6-12(7-9-14)19(20,21)22/h3-9,13H,2,10-11,23H2,1H3,(H,24,26)/t13-/m0/s1 | | Definition date: | 2023-08-11 | | Last modified: | 2024-09-27 | | Release date: | 2023-10-04 | | Identifier: | ~{N}-[(3~{S})-5-azanyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2~{H}-quinolin-3-yl]propanamide |
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 | | 42X | | Name: | N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-[2-(propanoylamino)ethyl]-beta-alaninamide | | Formula: | C14 H28 N3 O8 P | | SMILES: | O=P(OCC(C(O)C(=O)NCCC(=O)NCCNC(=O)CC)(C)C)(O)O | | InChi: | InChI=1S/C14H28N3O8P/c1-4-10(18)15-7-8-16-11(19)5-6-17-13(21)12(20)14(2,3)9-25-26(22,23)24/h12,20H,4-9H2,1-3H3,(H,15,18)(H,16,19)(H,17,21)(H2,22,23,24)/t12-/m0/s1 | | Definition date: | 2015-01-23 | | Last modified: | 2024-09-27 | | Release date: | 2016-01-27 | | Identifier: | N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-[2-(propanoylamino)ethyl]-beta-alaninamide |
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 | | 42Y | | Name: | O-propanoyl-L-serine | | Formula: | C6 H11 N O4 | | SMILES: | O=C(OCC(C(=O)O)N)CC | | InChi: | InChI=1S/C6H11NO4/c1-2-5(8)11-3-4(7)6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1 | | Definition date: | 2015-01-23 | | Last modified: | 2024-09-27 | | Release date: | 2016-01-27 | | Identifier: | O-propanoyl-L-serine |
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 | | V3K | | Name: | 4-methanoyl-~{N}-[(1-methylpyrazol-4-yl)methyl]benzamide | | Formula: | C13 H13 N3 O2 | | SMILES: | Cn1cc(CNC(=O)c2ccc(C=O)cc2)cn1 | | InChi: | InChI=1S/C13H13N3O2/c1-16-8-11(7-15-16)6-14-13(18)12-4-2-10(9-17)3-5-12/h2-5,7-9H,6H2,1H3,(H,14,18) | | Definition date: | 2021-04-09 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-09 | | Identifier: | 4-methanoyl-~{N}-[(1-methylpyrazol-4-yl)methyl]benzamide |
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 | | WW2 | | Name: | cyclohexyl (S)-methylphosphonofluoridoate | | Formula: | C7 H14 F O2 P | | SMILES: | O=P(F)(OC1CCCCC1)C | | InChi: | InChI=1S/C7H14FO2P/c1-11(8,9)10-7-5-3-2-4-6-7/h7H,2-6H2,1H3/t11-/m0/s1 | | Synonyms: | Cyclosarin | | Definition date: | 2009-10-22 | | Last modified: | 2024-09-27 | | Identifier: | cyclohexyl (S)-methylphosphonofluoridate |
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 | | XSN | | Name: | L-alpha-asparagine | | Formula: | C4 H8 N2 O3 | | SMILES: | O=C(N)C(N)CC(=O)O | | InChi: | InChI=1S/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1 | | Definition date: | 2011-05-13 | | Last modified: | 2024-09-27 | | Identifier: | L-alpha-asparagine |
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 | | V3M | | Name: | 2-deoxy-2-fluoro-alpha-D-arabinofuranose | | Formula: | C5 H9 F O4 | | SMILES: | OC1OC(CO)C(C1F)O | | InChi: | InChI=1S/C5H9FO4/c6-3-4(8)2(1-7)10-5(3)9/h2-5,7-9H,1H2/t2-,3+,4-,5+/m1/s1 | | Definition date: | 2020-06-20 | | Last modified: | 2024-09-27 | | Release date: | 2020-07-01 | | Identifier: | 2-deoxy-2-fluoro-alpha-D-arabinofuranose |
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 | | S9U | | Name: | [(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | | Formula: | C25 H44 N3 O8 S | | SMILES: | CC(C)C[CH](NC(=O)OC[CH]1C[CH]1CC2CCCCC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S+](O)(O)=O | | InChi: | InChI=1S/C25H43N3O8S/c1-15(2)10-20(28-25(32)36-14-19-12-18(19)11-16-6-4-3-5-7-16)23(30)27-21(24(31)37(33,34)35)13-17-8-9-26-22(17)29/h15-21,24,31H,3-14H2,1-2H3,(H4-,26,27,28,29,30,32,33,34,35)/p+1/t17-,18+,19-,20-,21-,24-/m0/s1 | | Definition date: | 2022-06-29 | | Last modified: | 2024-09-27 | | Release date: | 2022-07-06 | | Identifier: | [(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate |
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 | | WET | | Name: | L-7-Hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid | | Formula: | C10 H11 N O3 | | SMILES: | OC(=O)[CH]1Cc2ccc(O)cc2CN1 | | InChi: | InChI=1S/C10H11NO3/c12-8-2-1-6-4-9(10(13)14)11-5-7(6)3-8/h1-3,9,11-12H,4-5H2,(H,13,14)/t9-/m0/s1 | | Synonyms: | (3~{S})-7-oxidanyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid | | Definition date: | 2023-10-03 | | Last modified: | 2024-09-27 | | Release date: | 2024-03-27 | | Identifier: | (3~{S})-7-oxidanyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid |
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 | | V3N | | Name: | 4-methanoyl-~{N}-(oxan-4-ylmethyl)benzamide | | Formula: | C14 H17 N O3 | | SMILES: | O=Cc1ccc(cc1)C(=O)NCC2CCOCC2 | | InChi: | InChI=1S/C14H17NO3/c16-10-12-1-3-13(4-2-12)14(17)15-9-11-5-7-18-8-6-11/h1-4,10-11H,5-9H2,(H,15,17) | | Definition date: | 2021-04-09 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-09 | | Identifier: | 4-methanoyl-~{N}-(oxan-4-ylmethyl)benzamide |
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 | | WEU | | Name: | 2-[(4-chlorophenyl)-methyl-amino]-~{N}'-ethanoyl-ethanehydrazide | | Formula: | C11 H14 Cl N3 O2 | | SMILES: | CN(CC(=O)NNC(C)=O)c1ccc(Cl)cc1 | | InChi: | InChI=1S/C11H14ClN3O2/c1-8(16)13-14-11(17)7-15(2)10-5-3-9(12)4-6-10/h3-6H,7H2,1-2H3,(H,13,16)(H,14,17) | | Definition date: | 2022-09-06 | | Last modified: | 2024-09-27 | | Release date: | 2023-09-20 | | Identifier: | N'-acetyl-2-[(4-chlorophenyl)(methyl)amino]acetohydrazide (non-preferred name) |
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 | | ZU0 | | Name: | O-tert-butyl-L-threonine | | Formula: | C8 H17 N O3 | | SMILES: | O=C(O)C(N)C(OC(C)(C)C)C | | InChi: | InChI=1S/C8H17NO3/c1-5(6(9)7(10)11)12-8(2,3)4/h5-6H,9H2,1-4H3,(H,10,11)/t5-,6+/m1/s1 | | Definition date: | 2008-12-10 | | Last modified: | 2024-09-27 | | Identifier: | O-tert-butyl-L-threonine |
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 | | 432 | | Name: | O-butanoyl-L-serine | | Formula: | C7 H13 N O4 | | SMILES: | O=C(OCC(C(=O)O)N)CCC | | InChi: | InChI=1S/C7H13NO4/c1-2-3-6(9)12-4-5(8)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)/t5-/m0/s1 | | Definition date: | 2015-01-23 | | Last modified: | 2024-09-27 | | Release date: | 2016-01-27 | | Identifier: | O-butanoyl-L-serine |
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 | | S9W | | Name: | ~{N}-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-4-methanoyl-oxane-4-carboxamide | | Formula: | C25 H30 Br N3 O3 | | SMILES: | Brc1ccc(CN2CCN(CC2)Cc3cccc(NC(=O)C4(CCOCC4)C=O)c3)cc1 | | InChi: | InChI=1S/C25H30BrN3O3/c26-22-6-4-20(5-7-22)17-28-10-12-29(13-11-28)18-21-2-1-3-23(16-21)27-24(31)25(19-30)8-14-32-15-9-25/h1-7,16,19H,8-15,17-18H2,(H,27,31) | | Definition date: | 2020-11-13 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-30 | | Identifier: | ~{N}-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-4-methanoyl-oxane-4-carboxamide |
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 | | ZU3 | | Name: | N-[(benzyloxy)carbonyl]-3-[(2,2-dimethylpropanoyl)amino]-L-alanyl-N-[(1R)-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}pentyl]-L-leucinamide | | Formula: | C32 H49 N5 O7 | | SMILES: | O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(CC2C(=O)NCC2)CCC(=O)C)CC(C)C)CNC(=O)C(C)(C)C | | InChi: | InChI=1S/C32H49N5O7/c1-20(2)16-25(28(40)35-24(13-12-21(3)38)17-23-14-15-33-27(23)39)36-29(41)26(18-34-30(42)32(4,5)6)37-31(43)44-19-22-10-8-7-9-11-22/h7-11,20,23-26H,12-19H2,1-6H3,(H,33,39)(H,34,42)(H,35,40)(H,36,41)(H,37,43)/t23-,24+,25-,26-/m0/s1 | | Synonyms: | TG-0204998 | | Definition date: | 2008-10-30 | | Last modified: | 2024-09-27 | | Identifier: | N-[(benzyloxy)carbonyl]-3-[(2,2-dimethylpropanoyl)amino]-L-alanyl-N-{(2R)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hexan-2-yl}-L-leucinamide |
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 | | ZBR | | Name: | 1,3,5-tris(bromomethyl)benzene | | Formula: | C9 H9 Br3 | | SMILES: | BrCc1cc(cc(c1)CBr)CBr | | InChi: | InChI=1S/C9H9Br3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H,4-6H2 | | Definition date: | 2011-02-16 | | Last modified: | 2024-09-27 | | Identifier: | 1,3,5-tris(bromomethyl)benzene |
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 | | S9X | | Name: | 2-azanyl-2-butyl-hexanal | | Formula: | C10 H21 N O2 | | SMILES: | CCCCC(N)(CCCC)C(O)=O | | InChi: | InChI=1S/C10H21NO2/c1-3-5-7-10(11,9(12)13)8-6-4-2/h3-8,11H2,1-2H3,(H,12,13) | | Definition date: | 2022-12-15 | | Last modified: | 2024-09-27 | | Release date: | 2023-10-11 | | Identifier: | 2-azanyl-2-butyl-hexanoic acid |
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 | | XSR | | Name: | 1-[(4aM,10P)-7-(azetidin-1-yl)-10-[2-carboxy-3,4,6-trifluoro-5-({2-[2-(hexyloxy)ethoxy]ethyl}carbamoyl)phenyl]-5,5-dimethyldibenzo[b,e]silin-3(5H)-ylidene]azetidin-1-ium | | Formula: | C39 H47 F3 N3 O5 Si | | SMILES: | O=C(O)c1c(F)c(F)c(C(=O)NCCOCCOCCCCCC)c(F)c1C=1c2ccc(cc2[Si](C)(C)C2=CC(C=CC=12)=[N+]1/CCC1)N1CCC1 | | InChi: | InChI=1S/C39H46F3N3O5Si/c1-4-5-6-7-19-49-21-22-50-20-14-43-38(46)34-35(40)32(33(39(47)48)36(41)37(34)42)31-27-12-10-25(44-15-8-16-44)23-29(27)51(2,3)30-24-26(11-13-28(30)31)45-17-9-18-45/h10-13,23-24H,4-9,14-22H2,1-3H3,(H-,43,46,47,48)/p+1 | | Definition date: | 2023-11-09 | | Last modified: | 2024-09-27 | | Release date: | 2024-06-05 | | Identifier: | 1-[(4aM,10P)-7-(azetidin-1-yl)-10-[2-carboxy-3,4,6-trifluoro-5-({2-[2-(hexyloxy)ethoxy]ethyl}carbamoyl)phenyl]-5,5-dimethyldibenzo[b,e]silin-3(5H)-ylidene]azetidin-1-ium |
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 | | V3Q | | Name: | 4-methanoyl-~{N}-[(3-methoxyphenyl)methyl]benzamide | | Formula: | C16 H15 N O3 | | SMILES: | COc1cccc(CNC(=O)c2ccc(C=O)cc2)c1 | | InChi: | InChI=1S/C16H15NO3/c1-20-15-4-2-3-13(9-15)10-17-16(19)14-7-5-12(11-18)6-8-14/h2-9,11H,10H2,1H3,(H,17,19) | | Definition date: | 2021-04-09 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-09 | | Identifier: | 4-methanoyl-~{N}-[(3-methoxyphenyl)methyl]benzamide |
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 | | WEZ | | Name: | N-[(4S)-4-amino-5-oxopentyl]-N'-[(1S)-1-hydroxy-2-oxoethyl]guanidine | | Formula: | C8 H16 N4 O4 | | SMILES: | O=CC(N)CCCNC(=N)NC(O)C=O | | InChi: | InChI=1S/C8H16N4O4/c9-5(7(15)16)2-1-3-11-8(10)12-6(14)4-13/h4-6,14H,1-3,9H2,(H,15,16)(H3,10,11,12)/t5-,6-/m0/s1 | | Definition date: | 2022-09-06 | | Last modified: | 2024-09-27 | | Release date: | 2023-12-27 | | Identifier: | N-[(4S)-4-amino-5-oxopentyl]-N'-[(1S)-1-hydroxy-2-oxoethyl]guanidine |
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 | | ZU5 | | Name: | N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-[(1R)-4-cyclopropyl-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}butyl]-L-leucinamide | | Formula: | C34 H52 N4 O7 | | SMILES: | O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(CC2C(=O)NCC2)CCC(=O)C3CC3)CC(C)C)C(OC(C)(C)C)C | | InChi: | InChI=1S/C34H52N4O7/c1-21(2)18-27(31(41)36-26(14-15-28(39)24-12-13-24)19-25-16-17-35-30(25)40)37-32(42)29(22(3)45-34(4,5)6)38-33(43)44-20-23-10-8-7-9-11-23/h7-11,21-22,24-27,29H,12-20H2,1-6H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43)/t22-,25+,26-,27+,29+/m1/s1 | | Synonyms: | TG-0205486 | | Definition date: | 2008-12-10 | | Last modified: | 2024-09-27 | | Identifier: | N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2R)-5-cyclopropyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-leucinamide |
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 | | VYA | | Name: | 2-[(4~{Z})-2-[(1~{S})-1-azanyl-3-methyl-butyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid | | Formula: | C17 H21 N3 O4 | | SMILES: | CC(C)C[CH](N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O | | InChi: | InChI=1S/C17H21N3O4/c1-10(2)7-13(18)16-19-14(17(24)20(16)9-15(22)23)8-11-3-5-12(21)6-4-11/h3-6,8,10,13,21H,7,9,18H2,1-2H3,(H,22,23)/b14-8-/t13-/m0/s1 | | Synonyms: | PEPTIDE DERIVED CHROMOPHORE | | Definition date: | 2017-08-09 | | Last modified: | 2024-09-27 | | Release date: | 2017-12-06 | | Identifier: | 2-[(4~{Z})-2-[(1~{S})-1-azanyl-3-methyl-butyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid |
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 | | YQV | | Name: | methyl {(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-{1-[(3-methoxy-1-{4-[(1S,4S)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptane-2-sulfonyl]phenyl}azetidin-3-yl)methyl]piperidin-4-yl}ethyl]cyclopentyl}carbamate | | Formula: | C42 H59 F N6 O6 S | | SMILES: | O=S(=O)(c1ccc(cc1)N1CC(CN2CCC(CC2)C(CN2CCC2)(c2cccc(F)c2)C2CCCC2NC(=O)OC)(OC)C1)N1CC2CC1CN2C(=O)CC | | InChi: | InChI=1S/C42H59FN6O6S/c1-4-39(50)48-24-35-23-34(48)25-49(35)56(52,53)36-14-12-33(13-15-36)47-27-41(28-47,55-3)26-46-20-16-30(17-21-46)42(29-45-18-7-19-45,31-8-5-9-32(43)22-31)37-10-6-11-38(37)44-40(51)54-2/h5,8-9,12-15,22,30,34-35,37-38H,4,6-7,10-11,16-21,23-29H2,1-3H3,(H,44,51)/t34-,35-,37-,38-,42-/m0/s1 | | Definition date: | 2021-03-24 | | Last modified: | 2024-09-27 | | Release date: | 2021-08-11 | | Identifier: | methyl {(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-{1-[(3-methoxy-1-{4-[(1S,4S)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptane-2-sulfonyl]phenyl}azetidin-3-yl)methyl]piperidin-4-yl}ethyl]cyclopentyl}carbamate |
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