 | | 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 |
|
 | | 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) |
|
 | | 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 |
|
 | | 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) |
|
 | | 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 |
|
 | | 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 |
|
 | | 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 |
|
 | | 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 |
|
 | | 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 |
|
 | | 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 |
|
 | | 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 |
|
 | | 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 |
|
 | | 33W | | Name: | 3-(5-bromothiophen-2-yl)-L-alanine | | Formula: | C7 H8 Br N O2 S | | SMILES: | Brc1sc(cc1)CC(N)C(=O)O | | InChi: | InChI=1S/C7H8BrNO2S/c8-6-2-1-4(12-6)3-5(9)7(10)11/h1-2,5H,3,9H2,(H,10,11)/t5-/m0/s1 | | Definition date: | 2014-06-13 | | Last modified: | 2024-10-09 | | Release date: | 2014-11-12 | | Identifier: | 3-(5-bromothiophen-2-yl)-L-alanine |
|
 | | AYE | | Name: | prop-2-en-1-amine | | Formula: | C3 H7 N | | SMILES: | C=CCN | | InChi: | InChI=1S/C3H7N/c1-2-3-4/h2H,1,3-4H2 | | Synonyms: | ALLYLAMINE | | Definition date: | 2009-02-02 | | Last modified: | 2024-10-08 | | Identifier: | prop-2-en-1-amine |
|
 | | X49 | | Name: | (4S)-1-{[(4S)-2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl}-4-(4,4,4-trifluorobutyl)pyrrolidin-2-one | | Formula: | C16 H18 F6 N4 O2 S | | SMILES: | FC(F)(F)CCCC1CC(=O)N(C1)Cc1c(nc2sc(COC)nn12)C(F)(F)F | | InChi: | InChI=1S/C16H18F6N4O2S/c1-28-8-11-24-26-10(13(16(20,21)22)23-14(26)29-11)7-25-6-9(5-12(25)27)3-2-4-15(17,18)19/h9H,2-8H2,1H3/t9-/m0/s1 | | Definition date: | 2023-10-20 | | Last modified: | 2024-10-07 | | Release date: | 2024-05-22 | | Identifier: | (4S)-1-{[(4S)-2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl}-4-(4,4,4-trifluorobutyl)pyrrolidin-2-one |
|
 | | 7MD | | Name: | 5'-O-[(R)-(3-aminopropoxy)(L-alpha-aspartylamino)phosphoryl]adenosine | | Formula: | C17 H27 N8 O9 P | | SMILES: | O=C(O)CC(N)C(=O)NP(=O)(OCCCN)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O | | InChi: | InChI=1S/C17H27N8O9P/c18-2-1-3-32-35(31,24-16(30)8(19)4-10(26)27)33-5-9-12(28)13(29)17(34-9)25-7-23-11-14(20)21-6-22-15(11)25/h6-9,12-13,17,28-29H,1-5,18-19H2,(H,26,27)(H2,20,21,22)(H,24,30,31)/t8-,9+,12+,13+,17+,35+/m0/s1 | | Definition date: | 2011-09-11 | | Last modified: | 2024-10-07 | | Identifier: | 5'-O-[(R)-(3-aminopropoxy)(L-alpha-aspartylamino)phosphoryl]adenosine |
|
 | | WHT | | Name: | (2~{R})-2-azanyl-3-phosphono-propanoic acid | | Formula: | C3 H8 N O5 P | | SMILES: | N[CH](C[P](O)(O)=O)C(O)=O | | InChi: | InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 | | Definition date: | 2023-10-04 | | Last modified: | 2024-10-04 | | Release date: | 2024-10-09 | | Identifier: | (2~{R})-2-azanyl-3-phosphono-propanoic acid |
|
 | | WIW | | Name: | (5~{S},5~{a}~{R},8~{a}~{R},9~{R})-5-pyrimidin-2-ylsulfanyl-9-(3,4,5-trimethoxyphenyl)-5~{a},6,8~{a},9-tetrahydro-5~{H}-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one | | Formula: | C26 H24 N2 O7 S | | SMILES: | COc1cc(cc(OC)c1OC)[CH]2[CH]3[CH](COC3=O)[CH](Sc4ncccn4)c5cc6OCOc6cc25 | | InChi: | InChI=1S/C26H24N2O7S/c1-30-19-7-13(8-20(31-2)23(19)32-3)21-14-9-17-18(35-12-34-17)10-15(14)24(16-11-33-25(29)22(16)21)36-26-27-5-4-6-28-26/h4-10,16,21-22,24H,11-12H2,1-3H3/t16-,21+,22-,24+/m0/s1 | | Definition date: | 2023-10-05 | | Last modified: | 2024-10-04 | | Release date: | 2024-10-09 | | Identifier: | (5~{S},5~{a}~{R},8~{a}~{R},9~{R})-5-pyrimidin-2-ylsulfanyl-9-(3,4,5-trimethoxyphenyl)-5~{a},6,8~{a},9-tetrahydro-5~{H}-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one |
|
 | | WIZ | | Name: | 3-[2-bromanyl-4-[(1~{S})-1-[[3-[(4-carbamimidoylphenyl)amino]-3-oxidanylidene-propanoyl]amino]ethyl]phenoxy]benzoic acid | | Formula: | C25 H23 Br N4 O5 | | SMILES: | C[CH](NC(=O)CC(=O)Nc1ccc(cc1)C(N)=N)c2ccc(Oc3cccc(c3)C(O)=O)c(Br)c2 | | InChi: | InChI=1S/C25H23BrN4O5/c1-14(29-22(31)13-23(32)30-18-8-5-15(6-9-18)24(27)28)16-7-10-21(20(26)12-16)35-19-4-2-3-17(11-19)25(33)34/h2-12,14H,13H2,1H3,(H3,27,28)(H,29,31)(H,30,32)(H,33,34)/t14-/m0/s1 | | Definition date: | 2023-10-04 | | Last modified: | 2024-10-04 | | Release date: | 2024-10-09 | | Identifier: | 3-[2-bromanyl-4-[(1~{S})-1-[[3-[(4-carbamimidoylphenyl)amino]-3-oxidanylidene-propanoyl]amino]ethyl]phenoxy]benzoic acid |
|
 | | A1D5Y | | Name: | (1~{S})-1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanol | | Formula: | C19 H24 N2 O S | | SMILES: | C[CH](O)c1ccc2Sc3ccccc3N(CCCN(C)C)c2c1 | | InChi: | InChI=1S/C19H24N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13-14,22H,6,11-12H2,1-3H3/t14-/m0/s1 | | Definition date: | 2024-02-04 | | Last modified: | 2024-10-04 | | Release date: | 2024-10-09 | | Identifier: | (1~{S})-1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanol |
|
 | | A1D5Z | | Name: | (1~{R})-1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanol | | Formula: | C19 H24 N2 O S | | SMILES: | C[CH](O)c1ccc2Sc3ccccc3N(CCCN(C)C)c2c1 | | InChi: | InChI=1S/C19H24N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13-14,22H,6,11-12H2,1-3H3/t14-/m1/s1 | | Definition date: | 2024-02-04 | | Last modified: | 2024-10-04 | | Release date: | 2024-10-09 | | Identifier: | (1~{R})-1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanol |
|
 | | X2T | | Name: | (2R)-3-[2,4-bis(chloranyl)-3-methyl-phenyl]carbonyl-1-cyclopropyl-2-methyl-4-oxidanyl-2H-pyrrol-5-one | | Formula: | C16 H15 Cl2 N O3 | | SMILES: | C[CH]1N(C2CC2)C(=O)C(=C1C(=O)c3ccc(Cl)c(C)c3Cl)O | | InChi: | InChI=1S/C16H15Cl2NO3/c1-7-11(17)6-5-10(13(7)18)14(20)12-8(2)19(9-3-4-9)16(22)15(12)21/h5-6,8-9,21H,3-4H2,1-2H3/t8-/m1/s1 | | Definition date: | 2023-10-20 | | Last modified: | 2024-10-04 | | Release date: | 2024-10-09 | | Identifier: | (2~{R})-3-[2,4-bis(chloranyl)-3-methyl-phenyl]carbonyl-1-cyclopropyl-2-methyl-4-oxidanyl-2~{H}-pyrrol-5-one |
|
 | | X3C | | Name: | 6-chloranyl-3-(2,5-dimethylpyrazol-3-yl)-1-methyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione | | Formula: | C21 H19 Cl N4 O5 | | SMILES: | Cn1nc(C)cc1N2C(=O)N(C)c3cc(c(Cl)cc3C2=O)C(=O)C4=C(O)CCCC4=O | | InChi: | InChI=1S/C21H19ClN4O5/c1-10-7-17(25(3)23-10)26-20(30)12-8-13(22)11(9-14(12)24(2)21(26)31)19(29)18-15(27)5-4-6-16(18)28/h7-9,27H,4-6H2,1-3H3 | | Definition date: | 2023-10-20 | | Last modified: | 2024-10-04 | | Release date: | 2024-10-09 | | Identifier: | 6-chloranyl-3-(2,5-dimethylpyrazol-3-yl)-1-methyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione |
|
 | | X6N | | Name: | [(2~{R},3~{S},4~{R},5~{S})-2-(hydroxymethyl)-5-methoxy-4,6-bis(oxidanyl)oxan-3-yl] dihydrogen phosphate | | Formula: | C7 H15 O9 P | | SMILES: | CO[CH]1[CH](O)O[CH](CO)[CH](O[P](O)(O)=O)[CH]1O | | InChi: | InChI=1S/C7H15O9P/c1-14-6-4(9)5(16-17(11,12)13)3(2-8)15-7(6)10/h3-10H,2H2,1H3,(H2,11,12,13)/t3-,4+,5-,6+,7?/m1/s1 | | Definition date: | 2023-10-24 | | Last modified: | 2024-10-04 | | Release date: | 2024-10-09 | | Identifier: | [(2~{R},3~{S},4~{R},5~{S})-2-(hydroxymethyl)-5-methoxy-4,6-bis(oxidanyl)oxan-3-yl] dihydrogen phosphate |
|
 | | ZUY | | Name: | 9-(pent-4-yn-1-yl)-8-[(2,4,6-trimethylphenyl)sulfanyl]-9H-purin-6-amine | | Formula: | C19 H21 N5 S | | SMILES: | Cc1cc(C)cc(C)c1Sc1nc2c(N)ncnc2n1CCCC#C | | InChi: | InChI=1S/C19H21N5S/c1-5-6-7-8-24-18-15(17(20)21-11-22-18)23-19(24)25-16-13(3)9-12(2)10-14(16)4/h1,9-11H,6-8H2,2-4H3,(H2,20,21,22) | | Definition date: | 2023-04-05 | | Last modified: | 2024-10-04 | | Release date: | 2024-10-09 | | Identifier: | 9-(pent-4-yn-1-yl)-8-[(2,4,6-trimethylphenyl)sulfanyl]-9H-purin-6-amine |
|
