 | | DZI | | Name: | 3,4,5-tris(oxidanyl)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide | | Formula: | C12 H11 N3 O4 | | SMILES: | Oc1cc(cc(O)c1O)C(=O)NN=Cc2[nH]ccc2 | | InChi: | InChI=1S/C12H11N3O4/c16-9-4-7(5-10(17)11(9)18)12(19)15-14-6-8-2-1-3-13-8/h1-6,13,16-18H,(H,15,19)/b14-6+ | | Synonyms: | N-(2-pyrrolidyl)-3,4,5-trihydroxybenzoylhydrazone | | Definition date: | 2021-12-20 | | Last modified: | 2022-08-22 | | Release date: | 2022-03-23 | | Identifier: | 3,4,5-tris(oxidanyl)-~{N}-[(~{E})-1~{H}-pyrrol-2-ylmethylideneamino]benzamide |
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 | | JPX | | Name: | [(2~{S})-3-[[(2~{S})-3-[(2~{S},3~{S},4~{S},5~{S},6~{S})-6-(hydroxymethyl)-4,5-bis(oxidanyl)-3-(propanoylamino)oxan-2-yl]oxy-1-oxidanylidene-1-(pentadecylamino)propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-2-octanoyloxy-propyl] decanoate | | Formula: | C48 H91 N2 O15 P | | SMILES: | CCCCCCCCCCCCCCCNC(=O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(=O)CC)O[P](O)(=O)OC[CH](COC(=O)CCCCCCCCC)OC(=O)CCCCCCC | | InChi: | InChI=1S/C48H91N2O15P/c1-5-9-12-15-17-18-19-20-21-22-24-27-30-33-49-47(57)40(37-61-48-44(50-41(52)8-4)46(56)45(55)39(34-51)64-48)65-66(58,59)62-36-38(63-43(54)32-29-25-14-11-7-3)35-60-42(53)31-28-26-23-16-13-10-6-2/h38-40,44-46,48,51,55-56H,5-37H2,1-4H3,(H,49,57)(H,50,52)(H,58,59)/t38-,39-,40-,44-,45+,46-,48-/m0/s1 | | Definition date: | 2022-05-06 | | Last modified: | 2022-08-22 | | Release date: | 2022-07-13 | | Identifier: | [(2~{S})-3-[[(2~{S})-3-[(2~{S},3~{S},4~{S},5~{S},6~{S})-6-(hydroxymethyl)-4,5-bis(oxidanyl)-3-(propanoylamino)oxan-2-yl]oxy-1-oxidanylidene-1-(pentadecylamino)propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-2-octanoyloxy-propyl] decanoate |
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 | | E3R | | Name: | 7-[(6aR,9R,10aR)-1-Hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-3-yl]- 7-methyloctanenitrile | | Formula: | C25 H37 N O3 | | SMILES: | CC(C)(CCCCCC#N)c1cc(O)c2[CH]3C[CH](CO)CC[CH]3C(C)(C)Oc2c1 | | InChi: | InChI=1S/C25H37NO3/c1-24(2,11-7-5-6-8-12-26)18-14-21(28)23-19-13-17(16-27)9-10-20(19)25(3,4)29-22(23)15-18/h14-15,17,19-20,27-28H,5-11,13,16H2,1-4H3/t17-,19-,20-/m1/s1 | | Definition date: | 2022-04-17 | | Last modified: | 2022-08-22 | | Release date: | 2022-04-27 | | Identifier: | 7-[(6~{a}~{R},9~{R},10~{a}~{R})-9-(hydroxymethyl)-6,6-dimethyl-1-oxidanyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromen-3-yl]-7-methyl-octanenitrile |
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 | | E7O | | Name: | 2-(naphthalen-1-ylcarbamoyl)benzoic acid | | Formula: | C18 H13 N O3 | | SMILES: | OC(=O)c1ccccc1C(=O)Nc2cccc3ccccc23 | | InChi: | InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22) | | Definition date: | 2022-01-04 | | Last modified: | 2022-08-22 | | Release date: | 2022-07-06 | | Identifier: | 2-(naphthalen-1-ylcarbamoyl)benzoic acid |
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 | | E8Q | | Name: | 2-azanylethyl-[(2~{S})-2,3-di(hexadecanoyloxy)propoxy]phosphinic acid | | Formula: | C37 H74 N O7 P | | SMILES: | CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)CCN)OC(=O)CCCCCCCCCCCCCCC | | InChi: | InChI=1S/C37H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-44-46(41,42)32-31-38)45-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m0/s1 | | Definition date: | 2022-01-04 | | Last modified: | 2022-08-22 | | Release date: | 2022-02-02 | | Identifier: | 2-azanylethyl-[(2~{S})-2,3-di(hexadecanoyloxy)propoxy]phosphinic acid |
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 | | EBL | | Name: | (2~{S})-10-[[5-chloranyl-2-[(3~{S},5~{R})-3-methyl-5-oxidanyl-piperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-bis(fluoranyl)-7-methyl-2,4-dihydro-1~{H}-[1,4]oxazepino[2,3-c]quinolin-6-one | | Formula: | C26 H29 Cl F2 N6 O3 | | SMILES: | C[CH]1C[CH](O)CN(C1)c2ncc(Cl)c(Nc3ccc4N(C)C(=O)C5=C(N[CH](C6CC6)C(F)(F)CO5)c4c3)n2 | | InChi: | InChI=1S/C26H29ClF2N6O3/c1-13-7-16(36)11-35(10-13)25-30-9-18(27)23(33-25)31-15-5-6-19-17(8-15)20-21(24(37)34(19)2)38-12-26(28,29)22(32-20)14-3-4-14/h5-6,8-9,13-14,16,22,32,36H,3-4,7,10-12H2,1-2H3,(H,30,31,33)/t13-,16+,22-/m0/s1 | | Definition date: | 2022-01-05 | | Last modified: | 2022-08-22 | | Release date: | 2022-06-15 | | Identifier: | (2~{S})-10-[[5-chloranyl-2-[(3~{S},5~{R})-3-methyl-5-oxidanyl-piperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-bis(fluoranyl)-7-methyl-2,4-dihydro-1~{H}-[1,4]oxazepino[2,3-c]quinolin-6-one |
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 | | T56 | | Name: | (E)-3-dibenzofuran-4-yl-N-oxidanyl-prop-2-enamide | | Formula: | C15 H11 N O3 | | SMILES: | ONC(=O)C=Cc1cccc2c1oc3ccccc23 | | InChi: | InChI=1S/C15H11NO3/c17-14(16-18)9-8-10-4-3-6-12-11-5-1-2-7-13(11)19-15(10)12/h1-9,18H,(H,16,17)/b9-8+ | | Definition date: | 2021-10-26 | | Last modified: | 2022-08-22 | | Release date: | 2021-12-15 | | Identifier: | (~{E})-3-dibenzofuran-4-yl-~{N}-oxidanyl-prop-2-enamide |
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 | | IGJ | | Name: | 9-[(3~{R},4~{R})-4-fluoranylpyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one | | Formula: | C20 H20 F N7 O | | SMILES: | CN1C(=O)N([CH]2CNC[CH]2F)c3nc(Nc4cc5cccnc5cc4C)ncc13 | | InChi: | InChI=1S/C20H20FN7O/c1-11-6-15-12(4-3-5-23-15)7-14(11)25-19-24-10-17-18(26-19)28(20(29)27(17)2)16-9-22-8-13(16)21/h3-7,10,13,16,22H,8-9H2,1-2H3,(H,24,25,26)/t13-,16-/m1/s1 | | Definition date: | 2022-03-18 | | Last modified: | 2022-08-22 | | Release date: | 2022-07-13 | | Identifier: | 9-[(3~{R},4~{R})-4-fluoranylpyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one |
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 | | IGT | | Name: | 5-azanyl-3,6-dimethyl-1H-pyrimidine-2,4-dione | | Formula: | C6 H9 N3 O2 | | SMILES: | CN1C(=O)NC(=C(N)C1=O)C | | InChi: | InChI=1S/C6H9N3O2/c1-3-4(7)5(10)9(2)6(11)8-3/h7H2,1-2H3,(H,8,11) | | Definition date: | 2022-03-21 | | Last modified: | 2022-08-22 | | Release date: | 2022-03-30 | | Identifier: | 5-azanyl-3,6-dimethyl-1~{H}-pyrimidine-2,4-dione |
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 | | IGX | | Name: | 6-methoxy-1H-pyrimidine-2,4-dione | | Formula: | C5 H6 N2 O3 | | SMILES: | COC1=CC(=O)NC(=O)N1 | | InChi: | InChI=1S/C5H6N2O3/c1-10-4-2-3(8)6-5(9)7-4/h2H,1H3,(H2,6,7,8,9) | | Definition date: | 2022-03-21 | | Last modified: | 2022-08-22 | | Release date: | 2022-04-06 | | Identifier: | 6-methoxy-1~{H}-pyrimidine-2,4-dione |
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 | | IHF | | Name: | 5-azanyl-6-ethyl-1H-pyrimidine-2,4-dione | | Formula: | C6 H9 N3 O2 | | SMILES: | CCC1=C(N)C(=O)NC(=O)N1 | | InChi: | InChI=1S/C6H9N3O2/c1-2-3-4(7)5(10)9-6(11)8-3/h2,7H2,1H3,(H2,8,9,10,11) | | Definition date: | 2022-03-21 | | Last modified: | 2022-08-22 | | Release date: | 2022-03-30 | | Identifier: | 5-azanyl-6-ethyl-1~{H}-pyrimidine-2,4-dione |
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 | | IHR | | Name: | ~{N}-cyclopropyl-3-methyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine | | Formula: | C9 H11 N5 | | SMILES: | Cc1[nH]nc2c(NC3CC3)ncnc12 | | InChi: | InChI=1S/C9H11N5/c1-5-7-8(14-13-5)9(11-4-10-7)12-6-2-3-6/h4,6H,2-3H2,1H3,(H,13,14)(H,10,11,12) | | Definition date: | 2022-03-21 | | Last modified: | 2022-08-22 | | Release date: | 2022-03-30 | | Identifier: | ~{N}-cyclopropyl-3-methyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine |
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 | | IOO | | Name: | N7-(3,4-difluorobenzyl) guanosine 5'-monophosphate | | Formula: | C17 H19 F2 N5 O8 P | | SMILES: | NC1=Nc2n(c[n+](Cc3ccc(F)c(F)c3)c2C(=O)N1)[CH]4O[CH](CO[P](O)(O)=O)[CH](O)[CH]4O | | InChi: | InChI=1S/C17H18F2N5O8P/c18-8-2-1-7(3-9(8)19)4-23-6-24(14-11(23)15(27)22-17(20)21-14)16-13(26)12(25)10(32-16)5-31-33(28,29)30/h1-3,6,10,12-13,16,25-26H,4-5H2,(H4-,20,21,22,27,28,29,30)/p+1/t10-,12-,13-,16-/m1/s1 | | Synonyms: | [(2R,3S,4R,5R)-5-[2-azanyl-7-[[3,4-bis(fluoranyl)phenyl]methyl]-6-oxidanylidene-1H-purin-7-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate | | Definition date: | 2022-04-04 | | Last modified: | 2022-08-22 | | Release date: | 2022-04-13 | | Identifier: | [(2~{R},3~{S},4~{R},5~{R})-5-[2-azanyl-7-[[3,4-bis(fluoranyl)phenyl]methyl]-6-oxidanylidene-1~{H}-purin-7-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
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 | | IPQ | | Name: | N7-(3,4-difluorobenzyl) guanine | | Formula: | C12 H10 F2 N5 O | | SMILES: | Nc1nc(O)c2c([nH]c[n+]2Cc3ccc(F)c(F)c3)n1 | | InChi: | InChI=1S/C12H9F2N5O/c13-7-2-1-6(3-8(7)14)4-19-5-16-10-9(19)11(20)18-12(15)17-10/h1-3,5H,4H2,(H3,15,17,18,20)/p+1 | | Synonyms: | 2-azanyl-7-[[3,4-bis(fluoranyl)phenyl]methyl]-9H-purin-7-ium-6-ol | | Definition date: | 2022-04-04 | | Last modified: | 2022-08-22 | | Release date: | 2022-05-25 | | Identifier: | 2-azanyl-7-[[3,4-bis(fluoranyl)phenyl]methyl]-9~{H}-purin-7-ium-6-ol |
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 | | IQL | | Name: | N-methylpyrimidine-2-carboximidamide | | Formula: | C6 H8 N4 | | SMILES: | CNC(=N)c1ncccn1 | | InChi: | InChI=1S/C6H8N4/c1-8-5(7)6-9-3-2-4-10-6/h2-4H,1H3,(H2,7,8) | | Synonyms: | N'-methylpyrimidine-2-carboximidamide | | Definition date: | 2022-04-07 | | Last modified: | 2022-08-22 | | Release date: | 2022-04-20 | | Identifier: | ~{N}-methylpyrimidine-2-carboximidamide |
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 | | ITH | | Name: | 4-[(2S,3R)-3-[3,5-bis(oxidanylidene)piperazin-1-ium-1-yl]butan-2-yl]piperazin-4-ium-2,6-dione | | Formula: | C12 H20 N4 O4 | | SMILES: | C[CH]([CH](C)[NH+]1CC(=O)NC(=O)C1)[NH+]2CC(=O)NC(=O)C2 | | InChi: | InChI=1S/C12H18N4O4/c1-7(15-3-9(17)13-10(18)4-15)8(2)16-5-11(19)14-12(20)6-16/h7-8H,3-6H2,1-2H3,(H,13,17,18)(H,14,19,20)/p+2/t7-,8+ | | Definition date: | 2022-04-11 | | Last modified: | 2022-08-22 | | Release date: | 2022-05-25 | | Identifier: | 4-[(2~{S},3~{R})-3-[3,5-bis(oxidanylidene)piperazin-1-ium-1-yl]butan-2-yl]piperazin-4-ium-2,6-dione |
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 | | IU4 | | Name: | N-[4-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]ethanamide | | Formula: | C15 H17 N3 O2 S | | SMILES: | CC(=O)Nc1ccc(cc1)c2csc(n2)N3CCOCC3 | | InChi: | InChI=1S/C15H17N3O2S/c1-11(19)16-13-4-2-12(3-5-13)14-10-21-15(17-14)18-6-8-20-9-7-18/h2-5,10H,6-9H2,1H3,(H,16,19) | | Definition date: | 2022-04-13 | | Last modified: | 2022-08-22 | | Release date: | 2022-06-22 | | Identifier: | ~{N}-[4-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]ethanamide |
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 | | ZBX | | Name: | methyl (1R,2R,4S)-2-ethyl-7-methoxy-2,4,5-tris(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1H-tetracene-1-carboxylate | | Formula: | C23 H22 O8 | | SMILES: | CC[C]1(O)C[CH](O)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3cc2[CH]1C(=O)OC | | InChi: | InChI=1S/C23H22O8/c1-4-23(29)9-13(24)15-11(18(23)22(28)31-3)8-12-17(20(15)26)21(27)16-10(19(12)25)6-5-7-14(16)30-2/h5-8,13,18,24,26,29H,4,9H2,1-3H3/t13-,18-,23+/m0/s1 | | Definition date: | 2012-12-17 | | Last modified: | 2022-08-19 | | Release date: | 2022-08-24 | | Identifier: | methyl (1~{R},2~{R},4~{S})-2-ethyl-7-methoxy-2,4,5-tris(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1~{H}-tetracene-1-carboxylate |
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 | | 5RJ | | Name: | 5-methyl-3-[(2-methylphenyl)methyl]-6-[(1~{R},2~{S})-2-oxidanyl-6-oxidanylidene-cyclohexyl]carbonyl-1,2,3-benzotriazin-4-one | | Formula: | C23 H23 N3 O4 | | SMILES: | Cc1ccccc1CN2N=Nc3ccc(c(C)c3C2=O)C(=O)[CH]4[CH](O)CCCC4=O | | InChi: | InChI=1S/C23H23N3O4/c1-13-6-3-4-7-15(13)12-26-23(30)20-14(2)16(10-11-17(20)24-25-26)22(29)21-18(27)8-5-9-19(21)28/h3-4,6-7,10-11,18,21,27H,5,8-9,12H2,1-2H3/t18-,21+/m0/s1 | | Definition date: | 2021-08-24 | | Last modified: | 2022-08-19 | | Release date: | 2022-08-24 | | Identifier: | 5-methyl-3-[(2-methylphenyl)methyl]-6-[(1~{R},2~{S})-2-oxidanyl-6-oxidanylidene-cyclohexyl]carbonyl-1,2,3-benzotriazin-4-one |
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 | | 5YH | | Name: | 1-[(2R)-3-[3,6-bis(fluoranyl)carbazol-9-yl]-2-oxidanyl-propyl]imidazolidin-2-one | | Formula: | C18 H17 F2 N3 O2 | | SMILES: | O[CH](CN1CCNC1=O)Cn2c3ccc(F)cc3c4cc(F)ccc24 | | InChi: | InChI=1S/C18H17F2N3O2/c19-11-1-3-16-14(7-11)15-8-12(20)2-4-17(15)23(16)10-13(24)9-22-6-5-21-18(22)25/h1-4,7-8,13,24H,5-6,9-10H2,(H,21,25)/t13-/m0/s1 | | Definition date: | 2021-08-25 | | Last modified: | 2022-08-19 | | Release date: | 2022-08-24 | | Identifier: | 1-[(2~{R})-3-[3,6-bis(fluoranyl)carbazol-9-yl]-2-oxidanyl-propyl]imidazolidin-2-one |
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 | | I3Q | | Name: | (4S,7R,11S,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-4-[(furan-2-yl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide | | Formula: | C34 H45 N7 O8 | | SMILES: | NCCOCCNC(=O)C1CCNC(=O)C=CC(=O)N2CCCC(C2)C(=O)NC(Cc2ccco2)C(=O)NCc2ccccc2CC(=O)N1 | | InChi: | InChI=1S/C34H45N7O8/c35-12-17-48-18-14-37-33(46)27-11-13-36-29(42)9-10-31(44)41-15-3-7-25(22-41)32(45)40-28(20-26-8-4-16-49-26)34(47)38-21-24-6-2-1-5-23(24)19-30(43)39-27/h1-2,4-6,8-10,16,25,27-28H,3,7,11-15,17-22,35H2,(H,36,42)(H,37,46)(H,38,47)(H,39,43)(H,40,45)/b10-9+/t25-,27+,28+/m1/s1 | | Synonyms: | Macrocyclic Inhibitor JOMBt | | Definition date: | 2022-01-10 | | Last modified: | 2022-08-19 | | Release date: | 2022-08-24 | | Identifier: | (4S,7R,11S,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-4-[(furan-2-yl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide |
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 | | I3X | | Name: | (4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[([1,1'-biphenyl]-4-yl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide | | Formula: | C49 H57 N7 O7 | | SMILES: | NCCOCCNC(=O)C1NC(=O)Cc2ccccc2CNC(=O)C(Cc2ccc(cc2)c2ccccc2)NC(=O)C2(CCCN(C2)C(=O)C=CC(=O)NCC1)Cc1ccccc1 | | InChi: | InChI=1S/C49H57N7O7/c50-24-28-63-29-26-52-46(60)41-22-25-51-43(57)20-21-45(59)56-27-9-23-49(34-56,32-36-10-3-1-4-11-36)48(62)55-42(30-35-16-18-38(19-17-35)37-12-5-2-6-13-37)47(61)53-33-40-15-8-7-14-39(40)31-44(58)54-41/h1-8,10-21,41-42H,9,22-34,50H2,(H,51,57)(H,52,60)(H,53,61)(H,54,58)(H,55,62)/b21-20+/t41-,42-,49-/m0/s1 | | Definition date: | 2022-01-10 | | Last modified: | 2022-08-19 | | Release date: | 2022-08-24 | | Identifier: | (4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[([1,1'-biphenyl]-4-yl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide |
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 | | I44 | | Name: | (4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-4-[(4-benzoylphenyl)methyl]-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide | | Formula: | C50 H57 N7 O8 | | SMILES: | O=C(c1ccccc1)c1ccc(cc1)CC1NC(=O)C2(CCCN(C2)C(=O)C=CC(=O)NCCC(NC(=O)Cc2ccccc2CNC1=O)C(=O)NCCOCCN)Cc1ccccc1 | | InChi: | InChI=1S/C50H57N7O8/c51-24-28-65-29-26-53-47(62)41-22-25-52-43(58)20-21-45(60)57-27-9-23-50(34-57,32-36-10-3-1-4-11-36)49(64)56-42(48(63)54-33-40-15-8-7-14-39(40)31-44(59)55-41)30-35-16-18-38(19-17-35)46(61)37-12-5-2-6-13-37/h1-8,10-21,41-42H,9,22-34,51H2,(H,52,58)(H,53,62)(H,54,63)(H,55,59)(H,56,64)/b21-20+/t41-,42-,50-/m0/s1 | | Definition date: | 2022-01-10 | | Last modified: | 2022-08-19 | | Release date: | 2022-08-24 | | Identifier: | (4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-4-[(4-benzoylphenyl)methyl]-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide |
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 | | I4F | | Name: | (4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[(furan-2-yl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide | | Formula: | C41 H51 N7 O8 | | SMILES: | NCCOCCNC(=O)C1CCNC(=O)C=CC(=O)N2CCCC(Cc3ccccc3)(C2)C(=O)NC(Cc2ccco2)C(=O)NCc2ccccc2CC(=O)N1 | | InChi: | InChI=1S/C41H51N7O8/c42-17-22-55-23-19-44-38(52)33-15-18-43-35(49)13-14-37(51)48-20-7-16-41(28-48,26-29-8-2-1-3-9-29)40(54)47-34(25-32-12-6-21-56-32)39(53)45-27-31-11-5-4-10-30(31)24-36(50)46-33/h1-6,8-14,21,33-34H,7,15-20,22-28,42H2,(H,43,49)(H,44,52)(H,45,53)(H,46,50)(H,47,54)/b14-13+/t33-,34-,41-/m0/s1 | | Definition date: | 2022-01-10 | | Last modified: | 2022-08-19 | | Release date: | 2022-08-24 | | Identifier: | (4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[(furan-2-yl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide |
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 | | I4R | | Name: | 3-(4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)pentanedioic acid | | Formula: | C54 H63 N7 O11 | | SMILES: | O=C(O)CC(CC(=O)O)c1ccc(cc1)c1ccc(cc1)CC1NC(=O)C2(CCCN(C2)C(=O)C=CC(=O)NCCC(NC(=O)Cc2ccccc2CNC1=O)C(=O)NCCOCCN)Cc1ccccc1 | | InChi: | InChI=1S/C54H63N7O11/c55-23-27-72-28-25-57-51(69)44-21-24-56-46(62)19-20-48(64)61-26-6-22-54(35-61,33-37-7-2-1-3-8-37)53(71)60-45(52(70)58-34-42-10-5-4-9-41(42)30-47(63)59-44)29-36-11-13-38(14-12-36)39-15-17-40(18-16-39)43(31-49(65)66)32-50(67)68/h1-5,7-20,43-45H,6,21-35,55H2,(H,56,62)(H,57,69)(H,58,70)(H,59,63)(H,60,71)(H,65,66)(H,67,68)/b20-19+/t44-,45-,54-/m0/s1 | | Definition date: | 2022-01-11 | | Last modified: | 2022-08-19 | | Release date: | 2022-08-24 | | Identifier: | 3-(4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)pentanedioic acid |
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