 | | OXJ | | Name: | 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine | | Formula: | C10 H9 F6 N | | SMILES: | CNCc1cc(cc(c1)C(F)(F)F)C(F)(F)F | | InChi: | InChI=1S/C10H9F6N/c1-17-5-6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-4,17H,5H2,1H3 | | Definition date: | 2019-07-15 | | Last modified: | 2024-09-27 | | Release date: | 2019-12-11 | | Identifier: | 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine |
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 | | 9SV | | Name: | 2-(4-methylpiperazin-1-yl)-3-(phenylsulfanyl)naphthalene-1,4-dione | | Formula: | C21 H20 N2 O2 S | | SMILES: | C1N(CCN(C1)C2=C(C(c3ccccc3C2=O)=O)Sc4ccccc4)C | | InChi: | InChI=1S/C21H20N2O2S/c1-22-11-13-23(14-12-22)18-19(24)16-9-5-6-10-17(16)20(25)21(18)26-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3 | | Synonyms: | BOUND FORM | | Definition date: | 2017-06-07 | | Last modified: | 2024-09-27 | | Release date: | 2017-06-21 | | Identifier: | 2-(4-methylpiperazin-1-yl)-3-(phenylsulfanyl)naphthalene-1,4-dione |
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 | | 9SW | | Name: | methoxy-[(3~{R})-3-[(2~{R})-1-methoxy-1,3-bis(oxidanylidene)butan-2-yl]pentadecyl]phosphinic acid | | Formula: | C21 H41 O6 P | | SMILES: | CCCCCCCCCCCC[CH](CC[P](O)(=O)OC)[CH](C(C)=O)C(=O)OC | | InChi: | InChI=1S/C21H41O6P/c1-5-6-7-8-9-10-11-12-13-14-15-19(16-17-28(24,25)27-4)20(18(2)22)21(23)26-3/h19-20H,5-17H2,1-4H3,(H,24,25)/t19-,20+/m1/s1 | | Definition date: | 2017-07-09 | | Last modified: | 2024-09-27 | | Release date: | 2018-01-24 | | Identifier: | methoxy-[(3~{R})-3-[(2~{R})-1-methoxy-1,3-bis(oxidanylidene)butan-2-yl]pentadecyl]phosphinic acid |
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 | | 9T1 | | Name: | 5-acetamido-2,6-anhydro-3,5,9-trideoxy-3-fluoro-D-erythro-L-gluco-non-4-ulosonic acid | | Formula: | C11 H16 F N O7 | | SMILES: | O=C(C)NC1C(=O)C(F)C(OC1C(C(C)O)O)C(=O)O | | InChi: | InChI=1S/C11H16FNO7/c1-3(14)7(16)10-6(13-4(2)15)8(17)5(12)9(20-10)11(18)19/h3,5-7,9-10,14,16H,1-2H3,(H,13,15)(H,18,19)/t3-,5-,6-,7-,9+,10-/m1/s1 | | Synonyms: | 5-(acetylamino)-2,6-anhydro-3,5,9-trideoxy-3-fluoro-D-erythro-L-gluco-non-4-ulosonic acid | | Definition date: | 2017-06-07 | | Last modified: | 2024-09-27 | | Release date: | 2018-02-21 | | Identifier: | 5-(acetylamino)-2,6-anhydro-3,5,9-trideoxy-3-fluoro-D-erythro-L-gluco-non-4-ulosonic acid |
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 | | OXX | | Name: | OXALYL-ASPARTYL ANHYDRIDE | | Formula: | C6 H6 N O7 | | SMILES: | O=C(OC(=O)CC(N)C(=O)O)C([O-])=O | | InChi: | InChI=1S/C6H7NO7/c7-2(4(9)10)1-3(8)14-6(13)5(11)12/h2H,1,7H2,(H,9,10)(H,11,12)/p-1/t2-/m0/s1 | | Definition date: | 2004-05-20 | | Last modified: | 2024-09-27 | | Identifier: | {[(3S)-3-amino-3-carboxypropanoyl]oxy}(oxo)acetate (non-preferred name) |
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 | | 9TG | | Name: | 3-[(2R)-2-borono-2-{[(thiophen-2-yl)acetyl]amino}ethyl]benzoic acid | | Formula: | C15 H16 B N O5 S | | SMILES: | c2c(C(=O)O)cc(CC(B(O)O)NC(=O)Cc1cccs1)cc2 | | InChi: | InChI=1S/C15H16BNO5S/c18-14(9-12-5-2-6-23-12)17-13(16(21)22)8-10-3-1-4-11(7-10)15(19)20/h1-7,13,21-22H,8-9H2,(H,17,18)(H,19,20)/t13-/m0/s1 | | Synonyms: | boronic acid transition state inhibitor EC04 | | Definition date: | 2017-06-07 | | Last modified: | 2024-09-27 | | Release date: | 2017-11-29 | | Identifier: | 3-[(2R)-2-borono-2-{[(thiophen-2-yl)acetyl]amino}ethyl]benzoic acid |
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 | | 9TJ | | Name: | 3-{1-[(2R)-2-borono-2-{[(thiophen-2-yl)acetyl]amino}ethyl]-1H-1,2,3-triazol-4-yl}benzoic acid | | Formula: | C17 H17 B N4 O5 S | | SMILES: | C(B(O)O)(Cn2cc(c1cccc(c1)C(O)=O)nn2)NC(=O)Cc3sccc3 | | InChi: | InChI=1S/C17H17BN4O5S/c23-16(8-13-5-2-6-28-13)19-15(18(26)27)10-22-9-14(20-21-22)11-3-1-4-12(7-11)17(24)25/h1-7,9,15,26-27H,8,10H2,(H,19,23)(H,24,25)/t15-/m0/s1 | | Synonyms: | boronic acid transition state inhibitor S03043 | | Definition date: | 2017-06-07 | | Last modified: | 2024-09-27 | | Release date: | 2017-11-29 | | Identifier: | 3-{1-[(2R)-2-borono-2-{[(thiophen-2-yl)acetyl]amino}ethyl]-1H-1,2,3-triazol-4-yl}benzoic acid |
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 | | OYD | | Name: | 6-[(5-hydroxypentyl)amino]-5-[(E)-propylideneamino]pyrimidine-2,4(1H,3H)-dione | | Formula: | C12 H20 N4 O3 | | SMILES: | C=1(NCCCCCO)NC(NC(C=1N=[C@H]CC)=O)=O | | InChi: | InChI=1S/C12H20N4O3/c1-2-6-13-9-10(14-7-4-3-5-8-17)15-12(19)16-11(9)18/h6,17H,2-5,7-8H2,1H3,(H3,14,15,16,18,19)/b13-6+ | | Definition date: | 2019-07-18 | | Last modified: | 2024-09-27 | | Release date: | 2020-02-19 | | Identifier: | 6-[(5-hydroxypentyl)amino]-5-[(E)-propylideneamino]pyrimidine-2,4(1H,3H)-dione |
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 | | OYG | | Name: | 6-methyl-5-[(1E)-3-oxobut-1-en-1-yl]pyrimidine-2,4(1H,3H)-dione | | Formula: | C9 H10 N2 O3 | | SMILES: | N1C(NC(C([C@H]=[C@H]C(C)=O)=C1C)=O)=O | | InChi: | InChI=1S/C9H10N2O3/c1-5(12)3-4-7-6(2)10-9(14)11-8(7)13/h3-4H,1-2H3,(H2,10,11,13,14)/b4-3+ | | Definition date: | 2019-07-18 | | Last modified: | 2024-09-27 | | Release date: | 2020-02-19 | | Identifier: | 6-methyl-5-[(1E)-3-oxobut-1-en-1-yl]pyrimidine-2,4(1H,3H)-dione |
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 | | OYI | | Name: | 3-fluoranyl-4-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide | | Formula: | C11 H12 F N O2 S | | SMILES: | CN(CCS)C(=O)c1ccc(C=O)c(F)c1 | | InChi: | InChI=1S/C11H12FNO2S/c1-13(4-5-16)11(15)8-2-3-9(7-14)10(12)6-8/h2-3,6-7,16H,4-5H2,1H3 | | Definition date: | 2022-09-28 | | Last modified: | 2024-09-27 | | Release date: | 2023-03-29 | | Identifier: | 3-fluoranyl-4-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide |
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 | | OYV | | Name: | 1,2-dideoxy-1-{2,6-dioxo-5-[(1E)-3-oxobut-1-en-1-yl]-1,2,3,6-tetrahydropyrimidin-4-yl}-D-ribo-hexitol | | Formula: | C14 H20 N2 O7 | | SMILES: | C(=O)([C@H]=[C@H]C=1C(=O)NC(NC=1CCC(C(C(O)CO)O)O)=O)C | | InChi: | InChI=1S/C14H20N2O7/c1-7(18)2-3-8-9(15-14(23)16-13(8)22)4-5-10(19)12(21)11(20)6-17/h2-3,10-12,17,19-21H,4-6H2,1H3,(H2,15,16,22,23)/b3-2+/t10-,11+,12-/m0/s1 | | Definition date: | 2019-07-19 | | Last modified: | 2024-09-27 | | Release date: | 2020-02-19 | | Identifier: | 1,2-dideoxy-1-{2,6-dioxo-5-[(1E)-3-oxobut-1-en-1-yl]-1,2,3,6-tetrahydropyrimidin-4-yl}-D-ribo-hexitol |
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 | | OZ0 | | Name: | 3-({[(1S)-1-boronopropyl]sulfamoyl}methyl)benzoic acid | | Formula: | C11 H16 B N O6 S | | SMILES: | O=S(=O)(Cc1cccc(c1)C(=O)O)NC(CC)B(O)O | | InChi: | InChI=1S/C11H16BNO6S/c1-2-10(12(16)17)13-20(18,19)7-8-4-3-5-9(6-8)11(14)15/h3-6,10,13,16-17H,2,7H2,1H3,(H,14,15)/t10-/m1/s1 | | Definition date: | 2022-05-19 | | Last modified: | 2024-09-27 | | Release date: | 2023-04-05 | | Identifier: | 3-({[(1S)-1-boronopropyl]sulfamoyl}methyl)benzoic acid |
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 | | 9U8 | | Name: | ethyl 1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanylidene-1-[[(3~{S})-1-phenyl-5-pyridin-2-ylsulfonyl-pentan-3-yl]amino]propan-2-yl]carbamoyl]piperidine-4-carboxylate | | Formula: | C34 H42 N4 O7 S | | SMILES: | CCOC(=O)C1CCN(CC1)C(=O)N[CH](Cc2ccc(O)cc2)C(=O)N[CH](CCc3ccccc3)CC[S](=O)(=O)c4ccccn4 | | InChi: | InChI=1S/C34H42N4O7S/c1-2-45-33(41)27-17-21-38(22-18-27)34(42)37-30(24-26-12-15-29(39)16-13-26)32(40)36-28(14-11-25-8-4-3-5-9-25)19-23-46(43,44)31-10-6-7-20-35-31/h3-10,12-13,15-16,20,27-28,30,39H,2,11,14,17-19,21-24H2,1H3,(H,36,40)(H,37,42)/t28-,30-/m0/s1 | | Definition date: | 2017-07-13 | | Last modified: | 2024-09-27 | | Release date: | 2018-11-21 | | Identifier: | ethyl 1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanylidene-1-[[(3~{S})-1-phenyl-5-pyridin-2-ylsulfonyl-pentan-3-yl]amino]propan-2-yl]carbamoyl]piperidine-4-carboxylate |
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 | | OZ9 | | Name: | 3-({[(1R)-1-boronopropyl]sulfamoyl}methyl)benzoic acid | | Formula: | C11 H16 B N O6 S | | SMILES: | O=S(=O)(Cc1cccc(c1)C(=O)O)NC(CC)B(O)O | | InChi: | InChI=1S/C11H16BNO6S/c1-2-10(12(16)17)13-20(18,19)7-8-4-3-5-9(6-8)11(14)15/h3-6,10,13,16-17H,2,7H2,1H3,(H,14,15)/t10-/m0/s1 | | Definition date: | 2022-05-19 | | Last modified: | 2024-09-27 | | Release date: | 2023-04-05 | | Identifier: | 3-({[(1R)-1-boronopropyl]sulfamoyl}methyl)benzoic acid |
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 | | OZD | | Name: | 6-[(2-hydroxyethyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione | | Formula: | C9 H12 N4 O4 | | SMILES: | C(CO)NC=1NC(=O)NC(C=1N=CC(C)=O)=O | | InChi: | InChI=1S/C9H12N4O4/c1-5(15)4-11-6-7(10-2-3-14)12-9(17)13-8(6)16/h4,14H,2-3H2,1H3,(H3,10,12,13,16,17)/b11-4+ | | Definition date: | 2019-07-22 | | Last modified: | 2024-09-27 | | Release date: | 2020-02-19 | | Identifier: | 6-[(2-hydroxyethyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione |
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 | | 9UM | | Name: | 3-(bromomethyl)-2,5,6-trimethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione | | Formula: | C10 H11 Br N2 O2 | | SMILES: | C1(=O)C(C)=C(C)N2C(=C(C(=O)N12)C)CBr | | InChi: | InChI=1S/C10H11BrN2O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4H2,1-3H3 | | Definition date: | 2017-06-10 | | Last modified: | 2024-09-27 | | Release date: | 2018-01-03 | | Identifier: | 3-(bromomethyl)-2,5,6-trimethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione |
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 | | OZF | | Name: | 3-[(4S)-4-ethyl-5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl]benzoic acid | | Formula: | C11 H17 B N O9 P S | | SMILES: | O=S(=O)(Cc1cccc(c1)C(=O)O)NC(CC)B(O)OP(=O)(O)O | | InChi: | InChI=1S/C11H17BNO9PS/c1-2-10(12(16)22-23(17,18)19)13-24(20,21)7-8-4-3-5-9(6-8)11(14)15/h3-6,10,13,16H,2,7H2,1H3,(H,14,15)(H2,17,18,19)/t10-/m1/s1 | | Definition date: | 2022-05-19 | | Last modified: | 2024-09-27 | | Release date: | 2023-04-05 | | Identifier: | 3-[(4S)-4-ethyl-5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl]benzoic acid |
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 | | OZI | | Name: | (2~{S})-4-(2-chloranylethanoyl)-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide | | Formula: | C18 H18 Cl3 N3 O2 S | | SMILES: | ClCC(=O)N1CCN([CH](C1)C(=O)NCc2sccc2)c3ccc(Cl)c(Cl)c3 | | InChi: | InChI=1S/C18H18Cl3N3O2S/c19-9-17(25)23-5-6-24(12-3-4-14(20)15(21)8-12)16(11-23)18(26)22-10-13-2-1-7-27-13/h1-4,7-8,16H,5-6,9-11H2,(H,22,26)/t16-/m0/s1 | | Definition date: | 2022-09-28 | | Last modified: | 2024-09-27 | | Release date: | 2023-08-09 | | Identifier: | (2~{S})-4-(2-chloranylethanoyl)-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide |
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 | | OZJ | | Name: | 2,4-diamino-6-(3-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile | | Formula: | C14 H10 N6 O | | SMILES: | O=Cc3cccc(c2c(C#N)c1c(nc(nc1n2)N)N)c3 | | InChi: | InChI=1S/C14H10N6O/c15-5-9-10-12(16)19-14(17)20-13(10)18-11(9)8-3-1-2-7(4-8)6-21/h1-4,6H,(H5,16,17,18,19,20) | | Definition date: | 2014-01-13 | | Last modified: | 2024-09-27 | | Release date: | 2015-01-21 | | Identifier: | 2,4-diamino-6-(3-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile |
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 | | OZO | | Name: | 3-[(4R)-4-ethyl-5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl]benzoic acid | | Formula: | C11 H17 B N O9 P S | | SMILES: | O=S(=O)(Cc1cccc(c1)C(=O)O)NC(CC)B(O)OP(=O)(O)O | | InChi: | InChI=1S/C11H17BNO9PS/c1-2-10(12(16)22-23(17,18)19)13-24(20,21)7-8-4-3-5-9(6-8)11(14)15/h3-6,10,13,16H,2,7H2,1H3,(H,14,15)(H2,17,18,19)/t10-/m0/s1 | | Definition date: | 2022-05-19 | | Last modified: | 2024-09-27 | | Release date: | 2023-04-05 | | Identifier: | 3-[(4R)-4-ethyl-5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl]benzoic acid |
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 | | 9UY | | Name: | 3-[5-[[(3~{R},4~{R})-3-ethenyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid | | Formula: | C33 H38 N4 O6 | | SMILES: | C[CH]1[CH](C=C)C(=NC1=O)Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C | | InChi: | InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,19-20,34-35H,1-2,9-15H2,3-6H3,(H,38,39)(H,40,41)/t19-,20-/m1/s1 | | Synonyms: | Billeverdin IXa, bound form | | Definition date: | 2017-06-13 | | Last modified: | 2024-09-27 | | Release date: | 2017-06-21 | | Identifier: | 3-[5-[[(3~{R},4~{R})-3-ethenyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid |
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 | | 9V1 | | Name: | 3-[2-[[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]
methyl]-5-[[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]pro
panoic acid | | Formula: | C33 H40 N4 O6 | | SMILES: | CC[CH]1[CH](C)C(=O)N=C1Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C | | InChi: | InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,19-20,34-35H,2,7,9-15H2,1,3-6H3,(H,38,39)(H,40,41)/t19-,20-/m1/s1 | | Synonyms: | Billeverdin IXa, bound form | | Definition date: | 2017-06-13 | | Last modified: | 2024-09-27 | | Release date: | 2017-06-21 | | Identifier: | 3-[2-[[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-5-[[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid |
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 | | OZW | | Name: | phenylhydrazinyl phenylalanine | | Formula: | C15 H17 N3 O2 | | SMILES: | N[CH](Cc1ccc(NNc2ccccc2)cc1)C(O)=O | | InChi: | InChI=1S/C15H17N3O2/c16-14(15(19)20)10-11-6-8-13(9-7-11)18-17-12-4-2-1-3-5-12/h1-9,14,17-18H,10,16H2,(H,19,20)/t14-/m0/s1 | | Definition date: | 2020-04-13 | | Last modified: | 2024-09-27 | | Release date: | 2020-07-22 | | Identifier: | (2~{S})-2-azanyl-3-[4-(2-phenylhydrazinyl)phenyl]propanoic acid |
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 | | 9VA | | Name: | 3-[(2S,5S)-5-(hydroxymethyl)-6-oxo-1,2,5,6-tetrahydropyrazin-2-yl]propanamide | | Formula: | C8 H13 N3 O3 | | SMILES: | C1=NC(CO)C(NC1CCC(=O)N)=O | | InChi: | InChI=1S/C8H13N3O3/c9-7(13)2-1-5-3-10-6(4-12)8(14)11-5/h3,5-6,12H,1-2,4H2,(H2,9,13)(H,11,14)/t5-,6-/m0/s1 | | Definition date: | 2017-06-13 | | Last modified: | 2024-09-27 | | Release date: | 2017-08-30 | | Identifier: | 3-[(2S,5S)-5-(hydroxymethyl)-6-oxo-1,2,5,6-tetrahydropyrazin-2-yl]propanamide |
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 | | P07 | | Name: | 1,8-DIETHYL-1,8-DIHYDRODIBENZO[3,4:7,8][1,2,3]TRIAZOLO[4',5':5,6]CYCLOOCTA[1,2-D][1,2,3]TRIAZOLE | | Formula: | C20 H18 N6 | | SMILES: | n1nn(c4c1c5c(c2c(nnn2CC)c3ccccc34)cccc5)CC | | InChi: | InChI=1S/C20H18N6/c1-3-25-19-15-11-7-5-9-13(15)18-20(26(4-2)24-22-18)16-12-8-6-10-14(16)17(19)21-23-25/h5-12H,3-4H2,1-2H3/b17-14+,18-13+,19-15+,20-16+ | | Definition date: | 2015-01-22 | | Last modified: | 2024-09-27 | | Release date: | 2016-01-27 | | Identifier: | 1,8-diethyl-1,8-dihydrodibenzo[3,4:7,8][1,2,3]triazolo[4',5':5,6]cycloocta[1,2-d][1,2,3]triazole (non-preferred name) |
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