 | | YRH | | Name: | ~{N}-(5-oxidanylidene-4~{H}-[1,2]dithiolo[4,3-b]pyrrol-6-yl)hexanamide | | Formula: | C11 H14 N2 O2 S2 | | SMILES: | CCCCCC(=O)NC1=C2SSC=C2NC1=O | | InChi: | InChI=1S/C11H14N2O2S2/c1-2-3-4-5-8(14)13-9-10-7(6-16-17-10)12-11(9)15/h6H,2-5H2,1H3,(H,12,15)(H,13,14) | | Definition date: | 2023-12-12 | | Last modified: | 2024-10-11 | | Release date: | 2024-10-16 | | Identifier: | ~{N}-(5-oxidanylidene-4~{H}-[1,2]dithiolo[4,3-b]pyrrol-6-yl)hexanamide |
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 | | A1H0Q | | Name: | 1-[[1-[(2S,3S,4R,5S,6R)-2-(2-chloroethyloxy)-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]-1,2,3-triazol-4-yl]methyl]guanidine | | Formula: | C12 H21 Cl N6 O5 | | SMILES: | NC(=N)NCc1cn(nn1)[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2OCCCl | | InChi: | InChI=1S/C12H21ClN6O5/c13-1-2-23-11-8(10(22)9(21)7(5-20)24-11)19-4-6(17-18-19)3-16-12(14)15/h4,7-11,20-22H,1-3,5H2,(H4,14,15,16)/t7-,8+,9-,10-,11+/m1/s1 | | Definition date: | 2023-12-16 | | Last modified: | 2024-10-11 | | Release date: | 2024-10-16 | | Identifier: | 1-[[1-[(2~{S},3~{S},4~{R},5~{S},6~{R})-2-(2-chloroethyloxy)-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]-1,2,3-triazol-4-yl]methyl]guanidine |
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 | | A1IDE | | Name: | 5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-1~{H}-pyrazolo[1,5-a]pyrimidine | | Formula: | C15 H13 N6 | | SMILES: | Cn1cc(cn1)c2cc[n+]3[nH]cc(c4ccncc4)c3n2 | | InChi: | InChI=1S/C15H12N6/c1-20-10-12(8-17-20)14-4-7-21-15(19-14)13(9-18-21)11-2-5-16-6-3-11/h2-10H,1H3/p+1 | | Definition date: | 2024-06-05 | | Last modified: | 2024-10-11 | | Release date: | 2024-10-16 | | Identifier: | 5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-1~{H}-pyrazolo[1,5-a]pyrimidin-8-ium |
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 | | A1BBV | | Name: | N-(1-benzoyl-1,2,3,4-tetrahydroquinolin-6-yl)-2-(3-cyano-2-methoxyphenyl)acetamide | | Formula: | C26 H23 N3 O3 | | SMILES: | N#Cc1cccc(CC(=O)Nc2ccc3c(CCCN3C(=O)c3ccccc3)c2)c1OC | | InChi: | InChI=1S/C26H23N3O3/c1-32-25-20(9-5-10-21(25)17-27)16-24(30)28-22-12-13-23-19(15-22)11-6-14-29(23)26(31)18-7-3-2-4-8-18/h2-5,7-10,12-13,15H,6,11,14,16H2,1H3,(H,28,30) | | Definition date: | 2024-10-01 | | Last modified: | 2024-10-11 | | Release date: | 2024-10-16 | | Identifier: | N-(1-benzoyl-1,2,3,4-tetrahydroquinolin-6-yl)-2-(3-cyano-2-methoxyphenyl)acetamide |
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 | | A1BCF | | Name: | 1-ethyl-N-methyl-6-oxo-N-[(1,3-thiazol-2-yl)methyl]-1,6-dihydropyridazine-3-carboxamide | | Formula: | C12 H14 N4 O2 S | | SMILES: | CN(Cc1nccs1)C(=O)C=1C=CC(=O)N(CC)N=1 | | InChi: | InChI=1S/C12H14N4O2S/c1-3-16-11(17)5-4-9(14-16)12(18)15(2)8-10-13-6-7-19-10/h4-7H,3,8H2,1-2H3 | | Definition date: | 2024-10-04 | | Last modified: | 2024-10-11 | | Release date: | 2024-10-16 | | Identifier: | 1-ethyl-N-methyl-6-oxo-N-[(1,3-thiazol-2-yl)methyl]-1,6-dihydropyridazine-3-carboxamide |
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 | | A1BCQ | | Name: | 1-({5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl}methyl)pyridin-2(1H)-one | | Formula: | C15 H12 Br N3 O2 | | SMILES: | Brc1ccc(cc1)Cc1nc(CN2C=CC=CC2=O)no1 | | InChi: | InChI=1S/C15H12BrN3O2/c16-12-6-4-11(5-7-12)9-14-17-13(18-21-14)10-19-8-2-1-3-15(19)20/h1-8H,9-10H2 | | Definition date: | 2024-10-04 | | Last modified: | 2024-10-11 | | Release date: | 2024-10-16 | | Identifier: | 1-({5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl}methyl)pyridin-2(1H)-one |
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 | | A1BCR | | Name: | N-[(6-oxo-1,6-dihydropyridazin-3-yl)methyl]-1,3-thiazole-4-carboxamide | | Formula: | C9 H8 N4 O2 S | | SMILES: | O=C(NCC=1C=CC(=O)NN=1)c1cscn1 | | InChi: | InChI=1S/C9H8N4O2S/c14-8-2-1-6(12-13-8)3-10-9(15)7-4-16-5-11-7/h1-2,4-5H,3H2,(H,10,15)(H,13,14) | | Definition date: | 2024-10-04 | | Last modified: | 2024-10-11 | | Release date: | 2024-10-16 | | Identifier: | N-[(6-oxo-1,6-dihydropyridazin-3-yl)methyl]-1,3-thiazole-4-carboxamide |
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 | | A1L3S | | Name: | (3~{S},5~{S})-1-[3,4-bis(fluoranyl)phenyl]-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoranyl-pyrrolidin-2-one | | Formula: | C29 H29 F3 N4 O3 | | SMILES: | CO[CH]1CC[CH](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[CH]5C[CH](F)C(=O)N5c6ccc(F)c(F)c6 | | InChi: | InChI=1S/C29H29F3N4O3/c1-15-27(16(2)39-34-15)17-4-11-25-24(12-17)33-28(35(25)18-5-8-20(38-3)9-6-18)26-14-23(32)29(37)36(26)19-7-10-21(30)22(31)13-19/h4,7,10-13,18,20,23,26H,5-6,8-9,14H2,1-3H3/t18-,20-,23-,26-/m0/s1 | | Definition date: | 2024-08-19 | | Last modified: | 2024-10-11 | | Release date: | 2024-10-16 | | Identifier: | (3~{S},5~{S})-1-[3,4-bis(fluoranyl)phenyl]-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoranyl-pyrrolidin-2-one |
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 | | A1LY3 | | Name: | 5-(3-phenylmethoxypropyl)-1H-imidazole | | Formula: | C13 H16 N2 O | | SMILES: | C(COCc1ccccc1)Cc2[nH]cnc2 | | InChi: | InChI=1S/C13H16N2O/c1-2-5-12(6-3-1)10-16-8-4-7-13-9-14-11-15-13/h1-3,5-6,9,11H,4,7-8,10H2,(H,14,15) | | Definition date: | 2024-03-12 | | Last modified: | 2024-10-11 | | Release date: | 2024-10-16 | | Identifier: | 5-(3-phenylmethoxypropyl)-1~{H}-imidazole |
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 | | A1AUQ | | Name: | (2M)-4-(piperidine-4-sulfonyl)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide | | Formula: | C23 H29 N7 O4 S2 | | SMILES: | O=S(=O)(c1ccc(c(c1S(N)(=O)=O)c1nnn[NH]1)c1ccc(cc1)C1CCNCC1)C1CCNCC1 | | InChi: | InChI=1S/C23H29N7O4S2/c24-36(33,34)22-20(35(31,32)18-9-13-26-14-10-18)6-5-19(21(22)23-27-29-30-28-23)17-3-1-15(2-4-17)16-7-11-25-12-8-16/h1-6,16,18,25-26H,7-14H2,(H2,24,33,34)(H,27,28,29,30) | | Definition date: | 2024-06-07 | | Last modified: | 2024-10-11 | | Release date: | 2024-10-16 | | Identifier: | (2M)-4-(piperidine-4-sulfonyl)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide |
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 | | A1AUY | | Name: | (8S)-3-(4,4-difluorocyclohexyl)-5-(pyrimidin-2-yl)pyrazolo[1,5-a]pyrimidine | | Formula: | C16 H15 F2 N5 | | SMILES: | FC1(F)CCC(CC1)c1cnn2ccc(nc12)c1ncccn1 | | InChi: | InChI=1S/C16H15F2N5/c17-16(18)5-2-11(3-6-16)12-10-21-23-9-4-13(22-15(12)23)14-19-7-1-8-20-14/h1,4,7-11H,2-3,5-6H2 | | Definition date: | 2024-06-12 | | Last modified: | 2024-10-11 | | Release date: | 2024-10-16 | | Identifier: | (8S)-3-(4,4-difluorocyclohexyl)-5-(pyrimidin-2-yl)pyrazolo[1,5-a]pyrimidine |
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 | | R60 | | Name: | 7-fluoranyl-~{N},~{N}-dimethyl-1-benzofuran-2-carboxamide | | Formula: | C11 H10 F N O2 | | SMILES: | CN(C)C(=O)c1oc2c(F)cccc2c1 | | InChi: | InChI=1S/C11H10FNO2/c1-13(2)11(14)9-6-7-4-3-5-8(12)10(7)15-9/h3-6H,1-2H3 | | Definition date: | 2023-08-30 | | Last modified: | 2024-10-11 | | Release date: | 2024-10-16 | | Identifier: | 7-fluoranyl-~{N},~{N}-dimethyl-1-benzofuran-2-carboxamide |
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 | | KDU | | Name: | (1P)-1-(2,3-dichlorophenyl)-N-({2-[(pyridin-2-yl)oxy]phenyl}methyl)-1H-tetrazol-5-amine | | Formula: | C19 H14 Cl2 N6 O | | SMILES: | Clc1cccc(c1Cl)n1nnnc1NCc1ccccc1Oc1ccccn1 | | InChi: | InChI=1S/C19H14Cl2N6O/c20-14-7-5-8-15(18(14)21)27-19(24-25-26-27)23-12-13-6-1-2-9-16(13)28-17-10-3-4-11-22-17/h1-11H,12H2,(H,23,24,26) | | Definition date: | 2023-08-10 | | Last modified: | 2024-10-11 | | Release date: | 2024-10-16 | | Identifier: | (1P)-1-(2,3-dichlorophenyl)-N-({2-[(pyridin-2-yl)oxy]phenyl}methyl)-1H-tetrazol-5-amine |
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 | | KE3 | | Name: | 3-{[(5R)-5-(2,3-dichlorophenyl)tetrazolidin-1-yl]methyl}pyridine | | Formula: | C13 H13 Cl2 N5 | | SMILES: | Clc1cccc(c1Cl)C1NNNN1Cc1cccnc1 | | InChi: | InChI=1S/C13H13Cl2N5/c14-11-5-1-4-10(12(11)15)13-17-18-19-20(13)8-9-3-2-6-16-7-9/h1-7,13,17-19H,8H2/t13-/m1/s1 | | Definition date: | 2023-08-10 | | Last modified: | 2024-10-11 | | Release date: | 2024-10-16 | | Identifier: | 3-{[(5R)-5-(2,3-dichlorophenyl)tetrazolidin-1-yl]methyl}pyridine |
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 | | KEI | | Name: | N-{[(3s,5s,7s)-adamantan-1-yl]methyl}-2-chloro-5-{3-[(3-hydroxypropyl)amino]propyl}benzamide | | Formula: | C24 H35 Cl N2 O2 | | SMILES: | OCCCNCCCc1cc(c(Cl)cc1)C(=O)NCC12CC3CC(C1)CC(C2)C3 | | InChi: | InChI=1S/C24H35ClN2O2/c25-22-5-4-17(3-1-6-26-7-2-8-28)12-21(22)23(29)27-16-24-13-18-9-19(14-24)11-20(10-18)15-24/h4-5,12,18-20,26,28H,1-3,6-11,13-16H2,(H,27,29)/t18-,19+,20-,24- | | Definition date: | 2023-08-11 | | Last modified: | 2024-10-11 | | Release date: | 2024-10-16 | | Identifier: | N-{[(3s,5s,7s)-adamantan-1-yl]methyl}-2-chloro-5-{3-[(3-hydroxypropyl)amino]propyl}benzamide |
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 | | KF0 | | Name: | N-{[2-chloro-3-(trifluoromethyl)phenyl]methyl}-1-methyl-5-oxo-L-prolinamide | | Formula: | C14 H14 Cl F3 N2 O2 | | SMILES: | O=C1CCC(C(=O)NCc2cccc(c2Cl)C(F)(F)F)N1C | | InChi: | InChI=1S/C14H14ClF3N2O2/c1-20-10(5-6-11(20)21)13(22)19-7-8-3-2-4-9(12(8)15)14(16,17)18/h2-4,10H,5-7H2,1H3,(H,19,22)/t10-/m0/s1 | | Definition date: | 2023-08-11 | | Last modified: | 2024-10-11 | | Release date: | 2024-10-16 | | Identifier: | N-{[2-chloro-3-(trifluoromethyl)phenyl]methyl}-1-methyl-5-oxo-L-prolinamide |
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 | | KFM | | Name: | 4,4',4''-[methanetriyltris(4,1-phenyleneazanediyl)]tri(benzene-1-sulfonic acid) | | Formula: | C37 H31 N3 O9 S3 | | SMILES: | OS(=O)(=O)c1ccc(Nc2ccc(cc2)C(c2ccc(Nc3ccc(cc3)S(=O)(=O)O)cc2)c2ccc(Nc3ccc(cc3)S(=O)(=O)O)cc2)cc1 | | InChi: | InChI=1S/C37H31N3O9S3/c41-50(42,43)34-19-13-31(14-20-34)38-28-7-1-25(2-8-28)37(26-3-9-29(10-4-26)39-32-15-21-35(22-16-32)51(44,45)46)27-5-11-30(12-6-27)40-33-17-23-36(24-18-33)52(47,48)49/h1-24,37-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49) | | Definition date: | 2023-08-11 | | Last modified: | 2024-10-11 | | Release date: | 2024-10-16 | | Identifier: | 4,4',4''-[methanetriyltris(4,1-phenyleneazanediyl)]tri(benzene-1-sulfonic acid) |
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 | | VI4 | | Name: | 13-(3-Amino-2,3,6-trideoxy-alpha-L-ribo-hexopyranosyl)-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one | | Formula: | C26 H24 N4 O3 | | SMILES: | C[CH]1O[CH](C[CH](N)[CH]1O)n2c3ccccc3c4c2c5[nH]c6ccccc6c5c7CNC(=O)c47 | | InChi: | InChI=1S/C26H24N4O3/c1-12-25(31)16(27)10-19(33-12)30-18-9-5-3-7-14(18)21-22-15(11-28-26(22)32)20-13-6-2-4-8-17(13)29-23(20)24(21)30/h2-9,12,16,19,25,29,31H,10-11,27H2,1H3,(H,28,32)/t12-,16+,19+,25-/m0/s1 | | Definition date: | 2023-07-22 | | Last modified: | 2024-10-11 | | Release date: | 2024-10-16 |
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 | | WF9 | | Name: | (2S)-2-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}-5-carbamimidamidopentanoic acid (non-preferred name) | | Formula: | C16 H26 N9 O8 P | | SMILES: | O=C(O)C(CCCNC(=N)N)NP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O | | InChi: | InChI=1S/C16H26N9O8P/c17-12-9-13(22-5-21-12)25(6-23-9)14-11(27)10(26)8(33-14)4-32-34(30,31)24-7(15(28)29)2-1-3-20-16(18)19/h5-8,10-11,14,26-27H,1-4H2,(H,28,29)(H2,17,21,22)(H4,18,19,20)(H2,24,30,31)/t7-,8+,10+,11+,14+/m0/s1 | | Definition date: | 2023-10-02 | | Last modified: | 2024-10-11 | | Release date: | 2024-10-16 | | Identifier: | (2S)-2-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}-5-carbamimidamidopentanoic acid (non-preferred name) |
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 | | WFH | | Name: | (2S)-2-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}propanoic acid (non-preferred name) | | Formula: | C13 H19 N6 O8 P | | SMILES: | O=C(O)C(C)NP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O | | InChi: | InChI=1S/C13H19N6O8P/c1-5(13(22)23)18-28(24,25)26-2-6-8(20)9(21)12(27-6)19-4-17-7-10(14)15-3-16-11(7)19/h3-6,8-9,12,20-21H,2H2,1H3,(H,22,23)(H2,14,15,16)(H2,18,24,25)/t5-,6+,8+,9+,12+/m0/s1 | | Synonyms: | Alanyl-5'-O-adenosine phosphoramidate | | Definition date: | 2023-10-02 | | Last modified: | 2024-10-11 | | Release date: | 2024-10-16 | | Identifier: | (2S)-2-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}propanoic acid (non-preferred name) |
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 | | WFL | | Name: | 5'-O-[(R)-(butylamino)(hydroxy)phosphoryl]adenosine | | Formula: | C14 H23 N6 O6 P | | SMILES: | CCCCNP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O | | InChi: | InChI=1S/C14H23N6O6P/c1-2-3-4-19-27(23,24)25-5-8-10(21)11(22)14(26-8)20-7-18-9-12(15)16-6-17-13(9)20/h6-8,10-11,14,21-22H,2-5H2,1H3,(H2,15,16,17)(H2,19,23,24)/t8-,10-,11-,14-/m1/s1 | | Definition date: | 2023-10-02 | | Last modified: | 2024-10-11 | | Release date: | 2024-10-16 | | Identifier: | 5'-O-[(R)-(butylamino)(hydroxy)phosphoryl]adenosine |
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 | | WFU | | Name: | (2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}pentanedioic acid (non-preferred name) | | Formula: | C15 H21 N6 O10 P | | SMILES: | O=C(O)C(CCC(=O)O)NP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O | | InChi: | InChI=1S/C15H21N6O10P/c16-12-9-13(18-4-17-12)21(5-19-9)14-11(25)10(24)7(31-14)3-30-32(28,29)20-6(15(26)27)1-2-8(22)23/h4-7,10-11,14,24-25H,1-3H2,(H,22,23)(H,26,27)(H2,16,17,18)(H2,20,28,29)/t6-,7+,10+,11+,14+/m0/s1 | | Synonyms: | Glutamyl-5'-O-adenosine phosphoramidate | | Definition date: | 2023-10-03 | | Last modified: | 2024-10-11 | | Release date: | 2024-10-16 | | Identifier: | (2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}pentanedioic acid (non-preferred name) |
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 | | WHK | | Name: | 1-[1,1-bis(oxidanyl)-3,4-dihydro-2,1$l^{4}-benzoxaborinin-7-yl]-3-(phenylmethyl)thiourea | | Formula: | C16 H18 B N2 O3 S | | SMILES: | O[B]1(O)OCCc2ccc(NC(=S)NCc3ccccc3)cc12 | | InChi: | InChI=1S/C16H18BN2O3S/c20-17(21)15-10-14(7-6-13(15)8-9-22-17)19-16(23)18-11-12-4-2-1-3-5-12/h1-7,10,20-21H,8-9,11H2,(H2,18,19,23) | | Definition date: | 2023-10-04 | | Last modified: | 2024-10-11 | | Release date: | 2024-10-16 | | Identifier: | 1-[1,1-bis(oxidanyl)-3,4-dihydro-2,1$l^{4}-benzoxaborinin-7-yl]-3-(phenylmethyl)thiourea |
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 | | WJE | | Name: | (4~{Z})-7,9-bis(bromanyl)-8-oxidanyl-4-(phenylazanylmethylidene)-1,2-dihydrodibenzofuran-3-one | | Formula: | C19 H13 Br2 N O3 | | SMILES: | Oc1c(Br)cc2oc3c(CCC(=O)C3=CNc4ccccc4)c2c1Br | | InChi: | InChI=1S/C19H13Br2NO3/c20-13-8-15-16(17(21)18(13)24)11-6-7-14(23)12(19(11)25-15)9-22-10-4-2-1-3-5-10/h1-5,8-9,22,24H,6-7H2 | | Definition date: | 2023-10-05 | | Last modified: | 2024-10-11 | | Release date: | 2024-10-16 | | Identifier: | (4~{Z})-7,9-bis(bromanyl)-8-oxidanyl-4-(phenylazanylmethylidene)-1,2-dihydrodibenzofuran-3-one |
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 | | WKK | | Name: | 1-benzothiophen-3-ylboronic acid | | Formula: | C8 H7 B O2 S | | SMILES: | OB(O)c1csc2ccccc21 | | InChi: | InChI=1S/C8H7BO2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5,10-11H | | Definition date: | 2023-10-06 | | Last modified: | 2024-10-11 | | Release date: | 2024-10-16 | | Identifier: | 1-benzothiophen-3-ylboronic acid |
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