 | | A1IKY | | Name: | ~{N}-[6-(oxidanylamino)-6-oxidanylidene-hexoxy]-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazolidine-2-carboxamide | | Formula: | C20 H26 N4 O4 S | | SMILES: | ONC(=O)CCCCCONC(=O)c1scc(n1)c2ccc(cc2)N3CCCC3 | | InChi: | InChI=1S/C20H26N4O4S/c25-18(22-27)6-2-1-5-13-28-23-19(26)20-21-17(14-29-20)15-7-9-16(10-8-15)24-11-3-4-12-24/h7-10,14,27H,1-6,11-13H2,(H,22,25)(H,23,26) | | Definition date: | 2024-08-14 | | Last modified: | 2024-11-29 | | Release date: | 2024-12-04 | | Identifier: | ~{N}-[6-(oxidanylamino)-6-oxidanylidene-hexoxy]-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole-2-carboxamide |
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 | | A1IMY | | Name: | (1S,3S,4S)-N-[(2S)-1-azanylidene-3-[(3S)-5,5-dimethyl-2-oxidanylidene-pyrrolidin-3-yl]propan-2-yl]-2-[(2R)-3-cyclobutyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]propanoyl]-5,5-bis(fluoranyl)-2-azabicyclo[2.2.2]octane-3-carboxamide | | Formula: | C26 H36 F5 N5 O4 | | SMILES: | CC1(C)C[CH](C[CH](NC(=O)[CH]2[CH]3CC[CH](CC3(F)F)N2C(=O)[CH](CC4CCC4)NC(=O)C(F)(F)F)C=N)C(=O)N1 | | InChi: | InChI=1S/C26H36F5N5O4/c1-24(2)10-14(20(37)35-24)9-15(12-32)33-21(38)19-17-7-6-16(11-25(17,27)28)36(19)22(39)18(8-13-4-3-5-13)34-23(40)26(29,30)31/h12-19,32H,3-11H2,1-2H3,(H,33,38)(H,34,40)(H,35,37)/t14-,15-,16-,17-,18+,19-/m0/s1 | | Definition date: | 2024-08-28 | | Last modified: | 2024-11-29 | | Release date: | 2024-12-04 | | Identifier: | (1~{S},3~{S},4~{S})-~{N}-[(2~{S})-1-azanylidene-3-[(3~{S})-5,5-dimethyl-2-oxidanylidene-pyrrolidin-3-yl]propan-2-yl]-2-[(2~{R})-3-cyclobutyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]propanoyl]-5,5-bis(fluoranyl)-2-azabicyclo[2.2.2]octane-3-carboxamide |
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 | | A1ISA | | Name: | 5-ethyl-2-[(2-methoxyphenyl)amino]-8-phenyl-pyrido[2,3-d]pyrimidin-7-one | | Formula: | C22 H20 N4 O2 | | SMILES: | CCC1=CC(=O)N(c2ccccc2)c3nc(Nc4ccccc4OC)ncc13 | | InChi: | InChI=1S/C22H20N4O2/c1-3-15-13-20(27)26(16-9-5-4-6-10-16)21-17(15)14-23-22(25-21)24-18-11-7-8-12-19(18)28-2/h4-14H,3H2,1-2H3,(H,23,24,25) | | Definition date: | 2024-10-23 | | Last modified: | 2024-11-29 | | Release date: | 2024-12-04 | | Identifier: | 5-ethyl-2-[(2-methoxyphenyl)amino]-8-phenyl-pyrido[2,3-d]pyrimidin-7-one |
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 | | A1IU4 | | Name: | 8-(carboxyamino)-4-oxidanyl-quinoline-2-carboxylic acid | | Formula: | C11 H8 N2 O5 | | SMILES: | OC(=O)Nc1cccc2c(O)cc(nc12)C(O)=O | | InChi: | InChI=1S/C11H8N2O5/c14-8-4-7(10(15)16)12-9-5(8)2-1-3-6(9)13-11(17)18/h1-4,13H,(H,12,14)(H,15,16)(H,17,18) | | Definition date: | 2024-11-25 | | Last modified: | 2024-11-29 | | Release date: | 2024-12-04 | | Identifier: | 8-(carboxyamino)-4-oxidanyl-quinoline-2-carboxylic acid |
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 | | A1LU9 | | Name: | N-(4-acetamidophenyl)-5-ethanoyl-furan-2-carboxamide | | Formula: | C15 H14 N2 O4 | | SMILES: | CC(=O)Nc1ccc(NC(=O)c2oc(cc2)C(C)=O)cc1 | | InChi: | InChI=1S/C15H14N2O4/c1-9(18)13-7-8-14(21-13)15(20)17-12-5-3-11(4-6-12)16-10(2)19/h3-8H,1-2H3,(H,16,19)(H,17,20) | | Definition date: | 2023-12-17 | | Last modified: | 2024-11-29 | | Release date: | 2024-12-04 | | Identifier: | ~{N}-(4-acetamidophenyl)-5-ethanoyl-furan-2-carboxamide |
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 | | A1LVA | | Name: | N-[3-[1,1-bis(oxidanylidene)-1,2-thiazolidin-2-yl]-4-chloranyl-phenyl]-2-methoxy-5-methyl-benzenesulfonamide | | Formula: | C17 H19 Cl N2 O5 S2 | | SMILES: | COc1ccc(C)cc1[S](=O)(=O)Nc2ccc(Cl)c(c2)N3CCC[S]3(=O)=O | | InChi: | InChI=1S/C17H19ClN2O5S2/c1-12-4-7-16(25-2)17(10-12)27(23,24)19-13-5-6-14(18)15(11-13)20-8-3-9-26(20,21)22/h4-7,10-11,19H,3,8-9H2,1-2H3 | | Definition date: | 2023-12-17 | | Last modified: | 2024-11-29 | | Release date: | 2024-12-04 | | Identifier: | ~{N}-[3-[1,1-bis(oxidanylidene)-1,2-thiazolidin-2-yl]-4-chloranyl-phenyl]-2-methoxy-5-methyl-benzenesulfonamide |
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 | | A1LVV | | Name: | LL-D49194alpha1 | | Formula: | C48 H66 O22 | | SMILES: | CO[CH](O[CH]1C[C](C)(O)[CH](O[CH]2C[C](C)(O)[CH](O)[CH](C)O2)[CH](C)O1)[C]34O[CH]5[CH](O3)[C](OC)(Oc6c5c(C)cc7c(OC)c8[CH](C[CH](O)C(=O)c8c(O)c67)O[CH]9C[C](C)(O)[CH](OC(C)=O)[CH](C)O9)[C]4(C)O | | InChi: | InChI=1S/C48H66O22/c1-18-13-23-30(34(52)32-31(35(23)58-10)25(14-24(50)33(32)51)65-26-16-44(7,55)39(20(3)62-26)64-22(5)49)36-29(18)37-41-47(60-12,68-36)46(9,57)48(69-37,70-41)42(59-11)67-28-17-45(8,56)40(21(4)63-28)66-27-15-43(6,54)38(53)19(2)61-27/h13,19-21,24-28,37-42,50,52-57H,14-17H2,1-12H3/t19-,20-,21-,24-,25-,26-,27-,28-,37-,38+,39+,40+,41-,42+,43+,44+,45+,46-,47+,48-/m0/s1 | | Definition date: | 2024-01-09 | | Last modified: | 2024-11-29 | | Release date: | 2024-12-04 |
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 | | A1LYJ | | Name: | (5E)-2-azanylidene-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one | | Formula: | C12 H12 N2 O3 S | | SMILES: | COc1cccc(C=C2SC(=N)NC2=O)c1OC | | InChi: | InChI=1S/C12H12N2O3S/c1-16-8-5-3-4-7(10(8)17-2)6-9-11(15)14-12(13)18-9/h3-6H,1-2H3,(H2,13,14,15)/b9-6+ | | Definition date: | 2024-02-20 | | Last modified: | 2024-11-29 | | Release date: | 2024-12-04 | | Identifier: | (5~{E})-2-azanylidene-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one |
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 | | IB0 | | Name: | (7-methyl-2,3-dihydroindol-1-yl)-(1,2,3-triazol-1-yl)methanone | | Formula: | C12 H12 N4 O | | SMILES: | Cc1cccc2CCN(C(=O)n3ccnn3)c12 | | InChi: | InChI=1S/C12H12N4O/c1-9-3-2-4-10-5-7-15(11(9)10)12(17)16-8-6-13-14-16/h2-4,6,8H,5,7H2,1H3 | | Definition date: | 2022-06-24 | | Last modified: | 2024-11-29 | | Release date: | 2024-12-04 | | Identifier: | (7-methyl-2,3-dihydroindol-1-yl)-(1,2,3-triazol-1-yl)methanone |
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 | | H2I | | Name: | ~{N}-[(4-hydroxyphenyl)methyl]-3,4,6-tris(oxidanyl)-5-oxidanylidene-benzo[7]annulene-8-carboxamide | | Formula: | C19 H15 N O6 | | SMILES: | Oc1ccc(CNC(=O)C2=Cc3ccc(O)c(O)c3C(=O)C(=C2)O)cc1 | | InChi: | InChI=1S/C19H15NO6/c21-13-4-1-10(2-5-13)9-20-19(26)12-7-11-3-6-14(22)17(24)16(11)18(25)15(23)8-12/h1-8,21-22,24H,9H2,(H,20,26)(H,23,25) | | Definition date: | 2023-07-21 | | Last modified: | 2024-11-29 | | Release date: | 2024-12-04 | | Identifier: | ~{N}-[(4-hydroxyphenyl)methyl]-3,4,6-tris(oxidanyl)-5-oxidanylidene-benzo[7]annulene-8-carboxamide |
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 | | K0O | | Name: | Aspterric Acid | | Formula: | C15 H22 O4 | | SMILES: | CC(C)=C1CC[C]23CO[CH](C2)[C](O)(CC[CH]13)C(O)=O | | InChi: | InChI=1S/C15H22O4/c1-9(2)10-3-5-14-7-12(19-8-14)15(18,13(16)17)6-4-11(10)14/h11-12,18H,3-8H2,1-2H3,(H,16,17)/t11-,12+,14+,15+/m0/s1 | | Synonyms: | (1~{S},5~{S},8~{R},9~{R})-8-oxidanyl-4-propan-2-ylidene-10-oxatricyclo[7.2.1.0^{1,5}]dodecane-8-carboxylic acid | | Definition date: | 2022-09-02 | | Last modified: | 2024-11-29 | | Release date: | 2024-12-04 | | Identifier: | (1~{S},5~{S},8~{R},9~{R})-8-oxidanyl-4-propan-2-ylidene-10-oxatricyclo[7.2.1.0^{1,5}]dodecane-8-carboxylic acid |
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 | | A1ACA | | Name: | 5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1,3-dihydro-2H-indol-2-one | | Formula: | C12 H8 Br Cl N4 O | | SMILES: | Brc1cnc(Cl)nc1Nc1cc2CC(=O)Nc2cc1 | | InChi: | InChI=1S/C12H8BrClN4O/c13-8-5-15-12(14)18-11(8)16-7-1-2-9-6(3-7)4-10(19)17-9/h1-3,5H,4H2,(H,17,19)(H,15,16,18) | | Definition date: | 2024-01-09 | | Last modified: | 2024-11-29 | | Release date: | 2024-12-04 | | Identifier: | 5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1,3-dihydro-2H-indol-2-one |
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 | | A1ACV | | Name: | (1r,4r)-N~1~-[(7P)-2-benzyl-7-(2-methyl-2H-tetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]cyclohexane-1,4-diamine | | Formula: | C25 H27 N9 | | SMILES: | Cn1nc(nn1)c1cc2[NH]c3nc(Cc4ccccc4)nc(NC4CCC(N)CC4)c3c2cc1 | | InChi: | InChI=1S/C25H27N9/c1-34-32-23(31-33-34)16-7-12-19-20(14-16)28-25-22(19)24(27-18-10-8-17(26)9-11-18)29-21(30-25)13-15-5-3-2-4-6-15/h2-7,12,14,17-18H,8-11,13,26H2,1H3,(H2,27,28,29,30)/t17-,18- | | Definition date: | 2024-01-16 | | Last modified: | 2024-11-29 | | Release date: | 2024-12-04 | | Identifier: | (1r,4r)-N~1~-[(7P)-2-benzyl-7-(2-methyl-2H-tetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]cyclohexane-1,4-diamine |
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 | | A1AQR | | Name: | (1S,3S)-N-[6-bromo-5-(pyrimidin-2-yl)pyridin-2-yl]-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxamide | | Formula: | C19 H21 Br N4 O | | SMILES: | CC(C)=C/C1C(C(=O)Nc2nc(Br)c(cc2)c2ncccn2)C1(C)C | | InChi: | InChI=1S/C19H21BrN4O/c1-11(2)10-13-15(19(13,3)4)18(25)24-14-7-6-12(16(20)23-14)17-21-8-5-9-22-17/h5-10,13,15H,1-4H3,(H,23,24,25)/t13-,15+/m0/s1 | | Definition date: | 2024-05-01 | | Last modified: | 2024-11-29 | | Release date: | 2024-12-04 | | Identifier: | (1S,3S)-N-[6-bromo-5-(pyrimidin-2-yl)pyridin-2-yl]-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxamide |
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 | | A1BHX | | Name: | N-hydroxy-4-({(propane-2-sulfonyl)[(pyridin-3-yl)methyl]amino}methyl)benzamide | | Formula: | C17 H21 N3 O4 S | | SMILES: | ONC(=O)c1ccc(cc1)CN(Cc1cccnc1)S(=O)(=O)C(C)C | | InChi: | InChI=1S/C17H21N3O4S/c1-13(2)25(23,24)20(12-15-4-3-9-18-10-15)11-14-5-7-16(8-6-14)17(21)19-22/h3-10,13,22H,11-12H2,1-2H3,(H,19,21) | | Definition date: | 2024-11-21 | | Last modified: | 2024-11-29 | | Release date: | 2024-12-04 | | Identifier: | N-hydroxy-4-({(propane-2-sulfonyl)[(pyridin-3-yl)methyl]amino}methyl)benzamide |
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 | | A1BHY | | Name: | N-hydroxy-4-({(methanesulfonyl)[(pyridin-3-yl)methyl]amino}methyl)benzamide | | Formula: | C15 H17 N3 O4 S | | SMILES: | ONC(=O)c1ccc(cc1)CN(Cc1cccnc1)S(C)(=O)=O | | InChi: | InChI=1S/C15H17N3O4S/c1-23(21,22)18(11-13-3-2-8-16-9-13)10-12-4-6-14(7-5-12)15(19)17-20/h2-9,20H,10-11H2,1H3,(H,17,19) | | Definition date: | 2024-11-21 | | Last modified: | 2024-11-29 | | Release date: | 2024-12-04 | | Identifier: | N-hydroxy-4-({(methanesulfonyl)[(pyridin-3-yl)methyl]amino}methyl)benzamide |
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 | | Y86 | | Name: | [(2~{R})-1-[(9~{Z},12~{Z},15~{E})-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxy-propan-2-yl] nonadecanoate | | Formula: | C40 H73 O8 P | | SMILES: | O=C(OC(COP(O)(O)=O)COC(=O)CCCCCCC/C=CC/C=CCC=CCC)CCCCCCCCCCCCCCCCCC | | InChi: | InChI=1S/C40H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,38H,3-5,7,9-11,13,15-17,19,21-37H2,1-2H3,(H2,43,44,45)/b8-6+,14-12-,20-18-/t38-/m1/s1 | | Definition date: | 2023-11-27 | | Last modified: | 2024-11-28 | | Release date: | 2024-11-27 | | Identifier: | (2R)-1-{[(9Z,12Z,15E)-octadeca-9,12,15-trienoyl]oxy}-3-(phosphonooxy)propan-2-yl nonadecanoate |
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 | | A1HZ9 | | Name: | [(4~{R},5~{S})-4-(aminomethyl)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl]-tris(oxidanyl)boron | | Formula: | C7 H18 B N2 O5 | | SMILES: | NC[CH](CCC[B](O)(O)O)[CH](N)C(O)=O | | InChi: | InChI=1S/C7H18BN2O5/c9-4-5(6(10)7(11)12)2-1-3-8(13,14)15/h5-6,13-15H,1-4,9-10H2,(H,11,12)/t5-,6+/m1/s1 | | Definition date: | 2023-12-14 | | Last modified: | 2024-11-27 | | Release date: | 2024-11-27 | | Identifier: | [(4~{R},5~{S})-4-(aminomethyl)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl]-tris(oxidanyl)boron |
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 | | A1LZV | | Name: | Cdp-DG(16:0/16:0) | | Formula: | C44 H81 N3 O15 P2 | | SMILES: | CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)N)OC(=O)CCCCCCCCCCCCCCC | | InChi: | InChI=1S/C44H81N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39(48)57-33-36(60-40(49)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-58-63(53,54)62-64(55,56)59-35-37-41(50)42(51)43(61-37)47-32-31-38(45)46-44(47)52/h31-32,36-37,41-43,50-51H,3-30,33-35H2,1-2H3,(H,53,54)(H,55,56)(H2,45,46,52)/t36-,37-,41-,42-,43-/m1/s1 | | Synonyms: | 1,2-dihexadecanoyl-sn-glycero-3-cytidine-5'-diphosphate | | Definition date: | 2024-03-29 | | Last modified: | 2024-11-27 | | Release date: | 2024-11-20 | | Identifier: | [(2~{R})-3-[[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2-hexadecanoyloxy-propyl] hexadecanoate |
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 | | MLA | | Name: | MALONIC ACID | | Formula: | C3 H4 O4 | | SMILES: | O=C(O)CC(=O)O | | InChi: | InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) | | Synonyms: | DICARBOXYLIC ACID C3 | | Definition date: | 2001-08-17 | | Last modified: | 2024-11-26 | | Identifier: | propanedioic acid |
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 | | P7I | | Name: | (2-aminoethyl)phosphonic acid | | Formula: | C2 H8 N O3 P | | SMILES: | O=P(O)(O)CCN | | InChi: | InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6) | | Definition date: | 2010-10-20 | | Last modified: | 2024-11-26 | | Identifier: | (2-aminoethyl)phosphonic acid |
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 | | ZRY | | Name: | (1Z,3Z)-3-(2-phenylhydrazinylidene)-2,3-dihydro-1H-isoindol-1-imine | | Formula: | C14 H12 N4 | | SMILES: | NC1=N/C(=NNc2ccccc2)c2ccccc12 | | InChi: | InChI=1S/C14H12N4/c15-13-11-8-4-5-9-12(11)14(16-13)18-17-10-6-2-1-3-7-10/h1-9,17H,(H2,15,16,18) | | Definition date: | 2021-05-28 | | Last modified: | 2024-11-25 | | Release date: | 2021-09-01 | | Identifier: | (1Z)-1-(2-phenylhydrazinylidene)-1H-isoindol-3-amine |
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 | | PCS | | Name: | PHENYLALANYLMETHYLCHLORIDE | | Formula: | C10 H12 Cl N O | | SMILES: | ClCC(=O)C(N)Cc1ccccc1 | | InChi: | InChI=1S/C10H12ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2/t9-/m0/s1 | | Definition date: | 2000-04-05 | | Last modified: | 2024-11-25 | | Identifier: | (3S)-3-amino-1-chloro-4-phenylbutan-2-one |
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 | | XBI | | Name: | (3~{R})-3-[(1~{S})-2-[(1~{R},3~{S},4~{a}~{S},7~{S},8~{a}~{S})-5,5,7,8~{a}-tetramethyl-2-methylidene-3-oxidanyl-3,4,4~{a},6,7,8-hexahydro-1~{H}-naphthalen-1-yl]-1-oxidanyl-ethyl]pyrrolidine-2,5-dione | | Formula: | C21 H33 N O4 | | SMILES: | C[CH]1CC(C)(C)[CH]2C[CH](O)C(=C)[CH](C[CH](O)[CH]3CC(=O)NC3=O)[C]2(C)C1 | | InChi: | InChI=1S/C21H33NO4/c1-11-9-20(3,4)17-8-15(23)12(2)14(21(17,5)10-11)7-16(24)13-6-18(25)22-19(13)26/h11,13-17,23-24H,2,6-10H2,1,3-5H3,(H,22,25,26)/t11-,13+,14-,15-,16-,17-,21+/m0/s1 | | Definition date: | 2023-06-06 | | Last modified: | 2024-11-22 | | Release date: | 2024-11-27 | | Identifier: | (3~{R})-3-[(1~{S})-2-[(1~{R},3~{S},4~{a}~{S},7~{S},8~{a}~{S})-5,5,7,8~{a}-tetramethyl-2-methylidene-3-oxidanyl-3,4,4~{a},6,7,8-hexahydro-1~{H}-naphthalen-1-yl]-1-oxidanyl-ethyl]pyrrolidine-2,5-dione |
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 | | Y3H | | Name: | ~{O}3-~{tert}-butyl ~{O}1-prop-2-ynyl (1~{S},3~{S})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate | | Formula: | C16 H22 O5 | | SMILES: | CC(C)(C)OC(=O)[CH]1C[C](C)(CCC1=O)C(=O)OCC#C | | InChi: | InChI=1S/C16H22O5/c1-6-9-20-14(19)16(5)8-7-12(17)11(10-16)13(18)21-15(2,3)4/h1,11H,7-10H2,2-5H3/t11-,16-/m0/s1 | | Definition date: | 2023-11-16 | | Last modified: | 2024-11-22 | | Release date: | 2024-11-27 | | Identifier: | ~{O}3-~{tert}-butyl ~{O}1-prop-2-ynyl (1~{S},3~{S})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate |
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