 | | 32N | | Name: | (1S)-4-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-7,12,16-trimethyl-18-[(1R,4S)-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-ol | | Formula: | C40 H56 O3 | | SMILES: | CC(=CC=CC=C(C)C=CC=C(CO)C=CC1=C(C)C[CH](O)CC1(C)C)C=CC=C(C)C=C[CH]2C(=C[CH](O)CC2(C)C)C | | InChi: | InChI=1S/C40H56O3/c1-29(16-12-17-31(3)20-22-37-32(4)24-35(42)26-39(37,6)7)14-10-11-15-30(2)18-13-19-34(28-41)21-23-38-33(5)25-36(43)27-40(38,8)9/h10-24,35-37,41-43H,25-28H2,1-9H3/b11-10+,16-12+,18-13+,22-20+,23-21+,29-14+,30-15+,31-17+,34-19-/t35-,36+,37+/m1/s1 | | Definition date: | 2021-07-09 | | Last modified: | 2023-01-13 | | Release date: | 2023-01-18 | | Identifier: | (1~{S})-4-[(1~{E},3~{Z},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3-(hydroxymethyl)-7,12,16-trimethyl-18-[(1~{R},4~{S})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-ol |
|
 | | 1KI | | Name: | 2-bromanyl-4-[(~{E})-2-[6-[2-(2-fluoranylethoxy)ethyl-methyl-amino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol | | Formula: | C21 H22 Br F N2 O2 S | | SMILES: | CN(CCOCCF)c1cc2sc(C=Cc3ccc(O)c(Br)c3)nc2cc1C | | InChi: | InChI=1S/C21H22BrFN2O2S/c1-14-11-17-20(13-18(14)25(2)8-10-27-9-7-23)28-21(24-17)6-4-15-3-5-19(26)16(22)12-15/h3-6,11-13,26H,7-10H2,1-2H3/b6-4+ | | Definition date: | 2022-01-24 | | Last modified: | 2023-01-13 | | Release date: | 2023-01-18 | | Identifier: | 2-bromanyl-4-[(~{E})-2-[6-[2-(2-fluoranylethoxy)ethyl-methyl-amino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol |
|
 | | M0L | | Name: | 4-[[(4~{S},5~{R})-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]-3-methylidene-piperazin-2-one | | Formula: | C31 H30 Cl2 N4 O4 | | SMILES: | COc1ccc(c(OC(C)C)c1)C2=N[CH]([CH](N2C(=O)N3CCNC(=O)C3=C)c4ccc(Cl)cc4)c5ccc(Cl)cc5 | | InChi: | InChI=1S/C31H30Cl2N4O4/c1-18(2)41-26-17-24(40-4)13-14-25(26)29-35-27(20-5-9-22(32)10-6-20)28(21-7-11-23(33)12-8-21)37(29)31(39)36-16-15-34-30(38)19(36)3/h5-14,17-18,27-28H,3,15-16H2,1-2,4H3,(H,34,38)/t27-,28+/m0/s1 | | Synonyms: | Nutlin-3a analogue | | Definition date: | 2022-07-20 | | Last modified: | 2023-01-13 | | Release date: | 2023-01-18 | | Identifier: | 4-[[(4~{S},5~{R})-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]-3-methylidene-piperazin-2-one |
|
 | | MVS | | Name: | 4-[(3,4,5-trimethoxyphenyl)amino]quinoline-7-carbonitrile | | Formula: | C19 H17 N3 O3 | | SMILES: | COc1cc(cc(OC)c1OC)Nc1ccnc2cc(ccc12)C#N | | InChi: | InChI=1S/C19H17N3O3/c1-23-17-9-13(10-18(24-2)19(17)25-3)22-15-6-7-21-16-8-12(11-20)4-5-14(15)16/h4-10H,1-3H3,(H,21,22) | | Definition date: | 2022-03-21 | | Last modified: | 2023-01-13 | | Release date: | 2023-01-18 | | Identifier: | 4-(3,4,5-trimethoxyanilino)quinoline-7-carbonitrile |
|
 | | 3I4 | | Name: | (2S)-3-oxidanyl-2-[2-[(4-sulfamoylphenyl)methoxyamino]ethanoylamino]propanamide | | Formula: | C12 H18 N4 O6 S | | SMILES: | NC(=O)[CH](CO)NC(=O)CNOCc1ccc(cc1)[S](N)(=O)=O | | InChi: | InChI=1S/C12H18N4O6S/c13-12(19)10(6-17)16-11(18)5-15-22-7-8-1-3-9(4-2-8)23(14,20)21/h1-4,10,15,17H,5-7H2,(H2,13,19)(H,16,18)(H2,14,20,21)/t10-/m0/s1 | | Definition date: | 2021-06-25 | | Last modified: | 2023-01-13 | | Release date: | 2023-01-18 | | Identifier: | (2~{S})-3-oxidanyl-2-[2-[(4-sulfamoylphenyl)methoxyamino]ethanoylamino]propanamide |
|
 | | 9IZ | | Name: | 1-pyridin-2-yl-~{N}-(pyridin-2-ylmethyl)-~{N}-[(6-pyridin-2-ylpyridin-2-yl)methyl]methanamine | | Formula: | C23 H21 N5 | | SMILES: | C(N(Cc1ccccn1)Cc2cccc(n2)c3ccccn3)c4ccccn4 | | InChi: | InChI=1S/C23H21N5/c1-4-13-24-19(8-1)16-28(17-20-9-2-5-14-25-20)18-21-10-7-12-23(27-21)22-11-3-6-15-26-22/h1-15H,16-18H2 | | Definition date: | 2022-01-18 | | Last modified: | 2023-01-13 | | Release date: | 2023-01-18 | | Identifier: | 1-pyridin-2-yl-~{N}-(pyridin-2-ylmethyl)-~{N}-[(6-pyridin-2-ylpyridin-2-yl)methyl]methanamine |
|
 | | EIQ | | Name: | ~{N}-[4-(pyridin-4-ylmethyl)phenyl]benzenesulfonamide | | Formula: | C18 H16 N2 O2 S | | SMILES: | O=[S](=O)(Nc1ccc(Cc2ccncc2)cc1)c3ccccc3 | | InChi: | InChI=1S/C18H16N2O2S/c21-23(22,18-4-2-1-3-5-18)20-17-8-6-15(7-9-17)14-16-10-12-19-13-11-16/h1-13,20H,14H2 | | Definition date: | 2022-01-07 | | Last modified: | 2023-01-13 | | Release date: | 2023-01-18 | | Identifier: | ~{N}-[4-(pyridin-4-ylmethyl)phenyl]benzenesulfonamide |
|
 | | F9I | | Name: | (2~{S},4~{S},5~{R},6~{R})-5-acetamido-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-acetamido-2-(hydroxymethyl)-4,6-bis(oxidanyl)oxan-3-yl]oxy-3,5-bis(oxidanyl)-6-(sulfooxymethyl)oxan-4-yl]oxy-6-[(1~{R},2~{R})-3-(naphthalen-2-ylsulfonylamino)-1,2-bis(oxidanyl)propyl]-4-oxidanyl-oxane-2-carboxylic acid | | Formula: | C35 H49 N3 O23 S2 | | SMILES: | CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[CH]2O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O[C]3(C[CH](O)[CH](NC(C)=O)[CH](O3)[CH](O)[CH](O)CN[S](=O)(=O)c4ccc5ccccc5c4)C(O)=O)[CH]2O)[CH]1O | | InChi: | InChI=1S/C35H49N3O23S2/c1-14(40)37-23-19(42)10-35(34(49)50,60-30(23)25(44)20(43)11-36-62(51,52)18-8-7-16-5-3-4-6-17(16)9-18)61-31-26(45)22(13-56-63(53,54)55)58-33(28(31)47)59-29-21(12-39)57-32(48)24(27(29)46)38-15(2)41/h3-9,19-33,36,39,42-48H,10-13H2,1-2H3,(H,37,40)(H,38,41)(H,49,50)(H,53,54,55)/t19-,20+,21+,22+,23+,24+,25+,26-,27+,28+,29+,30+,31-,32+,33-,35-/m0/s1 | | Definition date: | 2022-01-19 | | Last modified: | 2023-01-13 | | Release date: | 2023-01-18 | | Identifier: | (2~{S},4~{S},5~{R},6~{R})-5-acetamido-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-acetamido-2-(hydroxymethyl)-4,6-bis(oxidanyl)oxan-3-yl]oxy-3,5-bis(oxidanyl)-6-(sulfooxymethyl)oxan-4-yl]oxy-6-[(1~{R},2~{R})-3-(naphthalen-2-ylsulfonylamino)-1,2-bis(oxidanyl)propyl]-4-oxidanyl-oxane-2-carboxylic acid |
|
 | | D0I | | Name: | [(3~{R})-3-phenyl-1-(phenylmethyl)pyrrolidin-3-yl]methanol | | Formula: | C18 H21 N O | | SMILES: | OC[C]1(CCN(Cc2ccccc2)C1)c3ccccc3 | | InChi: | InChI=1S/C18H21NO/c20-15-18(17-9-5-2-6-10-17)11-12-19(14-18)13-16-7-3-1-4-8-16/h1-10,20H,11-15H2/t18-/m1/s1 | | Definition date: | 2022-04-06 | | Last modified: | 2023-01-13 | | Release date: | 2023-01-18 | | Identifier: | [(3~{R})-3-phenyl-1-(phenylmethyl)pyrrolidin-3-yl]methanol |
|
 | | EX9 | | Name: | 3-(dimethylamino)-~{N}-[4-[4-(4-fluorophenyl)-5-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]cyclohexyl]propane-1-sulfonamide | | Formula: | C27 H33 F N6 O2 S | | SMILES: | CN(C)CCC[S](=O)(=O)N[CH]1CC[CH](CC1)n2cnc(c3ccc(F)cc3)c2c4ccnc5[nH]ccc45 | | InChi: | InChI=1S/C27H33FN6O2S/c1-33(2)16-3-17-37(35,36)32-21-8-10-22(11-9-21)34-18-31-25(19-4-6-20(28)7-5-19)26(34)23-12-14-29-27-24(23)13-15-30-27/h4-7,12-15,18,21-22,32H,3,8-11,16-17H2,1-2H3,(H,29,30)/t21-,22+ | | Definition date: | 2022-01-17 | | Last modified: | 2023-01-13 | | Release date: | 2023-01-18 | | Identifier: | 3-(dimethylamino)-~{N}-[4-[4-(4-fluorophenyl)-5-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]cyclohexyl]propane-1-sulfonamide |
|
 | | EYI | | Name: | 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine | | Formula: | C22 H21 F N4 | | SMILES: | Fc1ccc(cc1)c2ncn(C3CCCCC3)c2c4ccnc5[nH]ccc45 | | InChi: | InChI=1S/C22H21FN4/c23-16-8-6-15(7-9-16)20-21(18-10-12-24-22-19(18)11-13-25-22)27(14-26-20)17-4-2-1-3-5-17/h6-14,17H,1-5H2,(H,24,25) | | Definition date: | 2022-01-17 | | Last modified: | 2023-01-13 | | Release date: | 2023-01-18 | | Identifier: | 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine |
|
 | | EZQ | | Name: | 4-[5-(4-fluorophenyl)-3-(pyridin-4-ylmethyl)imidazol-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine | | Formula: | C22 H16 F N5 | | SMILES: | Fc1ccc(cc1)c2ncn(Cc3ccncc3)c2c4ccnc5[nH]ccc45 | | InChi: | InChI=1S/C22H16FN5/c23-17-3-1-16(2-4-17)20-21(18-7-11-25-22-19(18)8-12-26-22)28(14-27-20)13-15-5-9-24-10-6-15/h1-12,14H,13H2,(H,25,26) | | Definition date: | 2022-01-17 | | Last modified: | 2023-01-13 | | Release date: | 2023-01-18 | | Identifier: | 4-[5-(4-fluorophenyl)-3-(pyridin-4-ylmethyl)imidazol-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine |
|
 | | I5D | | Name: | 2-[6-azanyl-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl]sulfanylethanamide | | Formula: | C19 H17 N5 O2 S | | SMILES: | NC(=O)CSc1nc(N)c(C#N)c(c2ccc(OCC3CC3)cc2)c1C#N | | InChi: | InChI=1S/C19H17N5O2S/c20-7-14-17(12-3-5-13(6-4-12)26-9-11-1-2-11)15(8-21)19(24-18(14)23)27-10-16(22)25/h3-6,11H,1-2,9-10H2,(H2,22,25)(H2,23,24) | | Definition date: | 2022-06-09 | | Last modified: | 2023-01-13 | | Release date: | 2023-01-18 | | Identifier: | 2-[6-azanyl-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl]sulfanylethanamide |
|
 | | I5Y | | Name: | (6S,9R,20R,23S)-N-{[4-(aminomethyl)phenyl]methyl}-20-[(benzenesulfonyl)amino]-3,13,21-trioxo-2,6,9,14,22-pentaazatetracyclo[23.2.2.2~6,9~.2~15,18~]tritriaconta-1(27),15,17,25,28,30-hexaene-23-carboxamide | | Formula: | C43 H52 N8 O6 S | | SMILES: | NCc1ccc(cc1)CNC(=O)C1Cc2ccc(NC(=O)CCN3CCN(CCCC(=O)Nc4ccc(CC(NS(=O)(=O)c5ccccc5)C(=O)N1)cc4)CC3)cc2 | | InChi: | InChI=1S/C43H52N8O6S/c44-29-33-8-10-34(11-9-33)30-45-42(54)38-27-31-12-16-36(17-13-31)47-41(53)20-22-51-25-23-50(24-26-51)21-4-7-40(52)46-35-18-14-32(15-19-35)28-39(43(55)48-38)49-58(56,57)37-5-2-1-3-6-37/h1-3,5-6,8-19,38-39,49H,4,7,20-30,44H2,(H,45,54)(H,46,52)(H,47,53)(H,48,55)/t38-,39+/m0/s1 | | Definition date: | 2022-01-13 | | Last modified: | 2023-01-13 | | Release date: | 2023-01-18 | | Identifier: | (6S,9R,20R,23S)-N-{[4-(aminomethyl)phenyl]methyl}-20-[(benzenesulfonyl)amino]-3,13,21-trioxo-2,6,9,14,22-pentaazatetracyclo[23.2.2.2~6,9~.2~15,18~]tritriaconta-1(27),15,17,25,28,30-hexaene-23-carboxamide |
|
 | | IE3 | | Name: | [3-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-4-methoxy-phenyl]-(3,4,5-trimethoxyphenyl)methanone | | Formula: | C23 H28 O10 S | | SMILES: | COc1ccc(cc1S[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)C(=O)c3cc(OC)c(OC)c(OC)c3 | | InChi: | InChI=1S/C23H28O10S/c1-29-13-6-5-11(18(25)12-7-14(30-2)22(32-4)15(8-12)31-3)9-17(13)34-23-21(28)20(27)19(26)16(10-24)33-23/h5-9,16,19-21,23-24,26-28H,10H2,1-4H3/t16-,19+,20+,21-,23+/m1/s1 | | Definition date: | 2022-03-11 | | Last modified: | 2023-01-13 | | Release date: | 2023-01-18 | | Identifier: | [3-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-4-methoxy-phenyl]-(3,4,5-trimethoxyphenyl)methanone |
|
 | | IEC | | Name: | (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[1-(4-methoxyphenyl)ethenyl]phenyl]sulfanyl-oxane-3,4,5-triol | | Formula: | C21 H24 O6 S | | SMILES: | COc1ccc(cc1)C(=C)c2ccc(S[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)cc2 | | InChi: | InChI=1S/C21H24O6S/c1-12(13-3-7-15(26-2)8-4-13)14-5-9-16(10-6-14)28-21-20(25)19(24)18(23)17(11-22)27-21/h3-10,17-25H,1,11H2,2H3/t17-,18+,19+,20-,21+/m1/s1 | | Synonyms: | Biaryl-thiogalactoside | | Definition date: | 2022-03-11 | | Last modified: | 2023-01-13 | | Release date: | 2023-01-18 | | Identifier: | (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[4-[1-(4-methoxyphenyl)ethenyl]phenyl]sulfanyl-oxane-3,4,5-triol |
|
 | | JHO | | Name: | (2S)-2-[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-3-(1H-indol-3-yl)propan-1-ol | | Formula: | C18 H20 N6 O | | SMILES: | CCc1nnc2ccc(N[CH](CO)Cc3c[nH]c4ccccc34)nn12 | | InChi: | InChI=1S/C18H20N6O/c1-2-17-21-22-18-8-7-16(23-24(17)18)20-13(11-25)9-12-10-19-15-6-4-3-5-14(12)15/h3-8,10,13,19,25H,2,9,11H2,1H3,(H,20,23)/t13-/m0/s1 | | Definition date: | 2022-08-11 | | Last modified: | 2023-01-13 | | Release date: | 2023-01-18 | | Identifier: | (2~{S})-2-[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-3-(1~{H}-indol-3-yl)propan-1-ol |
|
 | | JLX | | Name: | N-[2-(1H-indol-3-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine | | Formula: | C16 H13 F3 N6 | | SMILES: | FC(F)(F)c1nnc2ccc(NCCc3c[nH]c4ccccc34)nn12 | | InChi: | InChI=1S/C16H13F3N6/c17-16(18,19)15-23-22-14-6-5-13(24-25(14)15)20-8-7-10-9-21-12-4-2-1-3-11(10)12/h1-6,9,21H,7-8H2,(H,20,24) | | Definition date: | 2022-08-22 | | Last modified: | 2023-01-13 | | Release date: | 2023-01-18 | | Identifier: | ~{N}-[2-(1~{H}-indol-3-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine |
|
 | | JVI | | Name: | 4-[2-(ethylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one | | Formula: | C18 H21 N5 O2 | | SMILES: | CCNc1nc2CCCc2c(n1)N1CC(=O)Nc2cc(ccc21)OC | | InChi: | InChI=1S/C18H21N5O2/c1-3-19-18-21-13-6-4-5-12(13)17(22-18)23-10-16(24)20-14-9-11(25-2)7-8-15(14)23/h7-9H,3-6,10H2,1-2H3,(H,20,24)(H,19,21,22) | | Definition date: | 2022-02-02 | | Last modified: | 2023-01-13 | | Release date: | 2023-01-18 | | Identifier: | 4-[2-(ethylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one |
|
 | | LAO | | Name: | 2-O-phosphono-alpha-L-arabinopyranose | | Formula: | C5 H11 O8 P | | SMILES: | O=P(OC1C(O)C(O)COC1O)(O)O | | InChi: | InChI=1S/C5H11O8P/c6-2-1-12-5(8)4(3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5+/m0/s1 | | Synonyms: | 2-O-phosphono-alpha-L-arabinose | | Definition date: | 2014-02-27 | | Last modified: | 2023-01-10 | | Release date: | 2015-08-19 | | Identifier: | 2-O-phosphono-alpha-L-arabinopyranose |
|
 | | P3O | | Name: | 3-({3-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-1,3,4,5,7,8-hexahydropyrido[4,3-d]pyrimidin-6(2H)-yl}methyl)benzonitrile | | Formula: | C23 H21 Cl N4 O2 | | SMILES: | Clc1ccc(cc1)CN1C(=O)C=2CN(CCC=2N(C)C1=O)Cc1cccc(C#N)c1 | | InChi: | InChI=1S/C23H21ClN4O2/c1-26-21-9-10-27(13-18-4-2-3-17(11-18)12-25)15-20(21)22(29)28(23(26)30)14-16-5-7-19(24)8-6-16/h2-8,11H,9-10,13-15H2,1H3 | | Definition date: | 2022-05-24 | | Last modified: | 2023-01-06 | | Release date: | 2023-01-11 | | Identifier: | 3-({3-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-1,3,4,5,7,8-hexahydropyrido[4,3-d]pyrimidin-6(2H)-yl}methyl)benzonitrile |
|
 | | UEL | | Name: | (7R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6,7-dihydro-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol | | Formula: | C9 H14 N5 O7 P | | SMILES: | O=P(O)(O)OCC1OC(CC1O)n1nnc2c1N=CNC2O | | InChi: | InChI=1S/C9H14N5O7P/c15-4-1-6(21-5(4)2-20-22(17,18)19)14-8-7(12-13-14)9(16)11-3-10-8/h3-6,9,15-16H,1-2H2,(H,10,11)(H2,17,18,19)/t4-,5+,6+,9+/m0/s1 | | Definition date: | 2022-08-17 | | Last modified: | 2023-01-06 | | Release date: | 2023-01-11 | | Identifier: | (7R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6,7-dihydro-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol |
|
 | | OA9 | | Name: | Mesaconyl Coenzme A | | Formula: | C26 H40 N7 O19 P3 S | | SMILES: | CC(=CC(O)=O)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23 | | InChi: | InChI=1S/C26H40N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,37-38H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b13-8+/t14-,18-,19-,20+,24-/m1/s1 | | Synonyms: | (~{E})-4-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-3-methyl-4-oxidanylidene-but-2-enoic acid | | Definition date: | 2022-09-01 | | Last modified: | 2023-01-06 | | Release date: | 2023-01-11 | | Identifier: | (~{E})-4-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-3-methyl-4-oxidanylidene-but-2-enoic acid |
|
 | | P4I | | Name: | 3-({3-[(4-bromophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6(4H)-yl}methyl)benzonitrile | | Formula: | C22 H19 Br N4 O | | SMILES: | Brc1ccc(cc1)CN1C=NC=2CCN(Cc3cccc(C#N)c3)CC=2C1=O | | InChi: | InChI=1S/C22H19BrN4O/c23-19-6-4-16(5-7-19)13-27-15-25-21-8-9-26(14-20(21)22(27)28)12-18-3-1-2-17(10-18)11-24/h1-7,10,15H,8-9,12-14H2 | | Definition date: | 2022-05-24 | | Last modified: | 2023-01-06 | | Release date: | 2023-01-11 | | Identifier: | 3-({3-[(4-bromophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6(4H)-yl}methyl)benzonitrile |
|
 | | PJF | | Name: | 3-{[(10R)-4-[(4-chlorophenyl)methyl]-5-oxo-1,2,4,5,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-7(6H)-yl]methyl}benzonitrile | | Formula: | C24 H22 Cl N5 O | | SMILES: | Clc1ccc(cc1)CN1C2=NCCN2C=2CCN(Cc3cccc(C#N)c3)CC=2C1=O | | InChi: | InChI=1S/C24H22ClN5O/c25-20-6-4-17(5-7-20)15-30-23(31)21-16-28(14-19-3-1-2-18(12-19)13-26)10-8-22(21)29-11-9-27-24(29)30/h1-7,12H,8-11,14-16H2 | | Definition date: | 2022-05-26 | | Last modified: | 2023-01-06 | | Release date: | 2023-01-11 | | Identifier: | 3-{[(10R)-4-[(4-chlorophenyl)methyl]-5-oxo-1,2,4,5,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-7(6H)-yl]methyl}benzonitrile |
|
