 | | EIJ | | Name: | (2S)-1-{[(S)-hydroxy{[(1s,2R,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate | | Formula: | C47 H83 O13 P | | SMILES: | OP(=O)(OC1C(O)C(O)C(O)C(O)C1O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC | | InChi: | InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39,42-47,50-54H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b13-11+,19-17+,24-22+,30-28+/t39-,42-,43-,44+,45-,46+,47-/m0/s1 | | Definition date: | 2021-12-06 | | Last modified: | 2021-12-24 | | Release date: | 2021-12-29 | | Identifier: | (2S)-1-{[(S)-hydroxy{[(1s,2R,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate |
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 | | WOG | | Name: | (2E)-3-methylhept-2-en-1-yl dihydrogen phosphate | | Formula: | C8 H17 O4 P | | SMILES: | OP(O)(=O)OCC=C(/C)CCCC | | InChi: | InChI=1S/C8H17O4P/c1-3-4-5-8(2)6-7-12-13(9,10)11/h6H,3-5,7H2,1-2H3,(H2,9,10,11)/b8-6+ | | Definition date: | 2021-02-09 | | Last modified: | 2021-12-17 | | Release date: | 2021-12-22 | | Identifier: | (2E)-3-methylhept-2-en-1-yl dihydrogen phosphate |
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 | | 0XI | | Name: | (2E)-3-phenylbut-2-en-1-yl dihydrogen phosphate | | Formula: | C10 H13 O4 P | | SMILES: | C/C(=CCOP(=O)(O)O)c1ccccc1 | | InChi: | InChI=1S/C10H13O4P/c1-9(7-8-14-15(11,12)13)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H2,11,12,13)/b9-7+ | | Definition date: | 2021-06-18 | | Last modified: | 2021-12-17 | | Release date: | 2021-12-22 | | Identifier: | (2E)-3-phenylbut-2-en-1-yl dihydrogen phosphate |
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 | | 4R2 | | Name: | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[5-[(~{E})-4-carbamimidamidobut-2-enoyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate | | Formula: | C32 H42 N12 O16 P2 | | SMILES: | N=C(N)NCC=CC(=O)N1c2cc(C)c(C)cc2N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C=2NC(=O)NC(=O)C1=2 | | InChi: | InChI=1S/C32H42N12O16P2/c1-13-6-15-16(7-14(13)2)44(20(47)4-3-5-36-31(34)35)22-28(40-32(52)41-29(22)51)42(15)8-17(45)23(48)18(46)9-57-61(53,54)60-62(55,56)58-10-19-24(49)25(50)30(59-19)43-12-39-21-26(33)37-11-38-27(21)43/h3-4,6-7,11-12,17-19,23-25,30,45-46,48-50H,5,8-10H2,1-2H3,(H,53,54)(H,55,56)(H2,33,37,38)(H4,34,35,36)(H2,40,41,51,52)/b4-3+/t17-,18+,19+,23-,24+,25+,30+/m0/s1 | | Definition date: | 2021-07-13 | | Last modified: | 2021-12-17 | | Release date: | 2021-12-22 | | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-{5-[(2E)-4-carbamimidamidobut-2-enoyl]-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl}-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) |
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 | | DK8 | | Name: | 2-[(2~{E},6~{E},10~{Z},14~{E},18~{E},22~{E},26~{E})-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]naphthalene-1,4-dione | | Formula: | C50 H70 O2 | | SMILES: | CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)c2ccccc2C1=O | | InChi: | InChI=1S/C50H70O2/c1-38(2)19-12-20-39(3)21-13-22-40(4)23-14-24-41(5)25-15-26-42(6)27-16-28-43(7)29-17-30-44(8)31-18-32-45(9)35-36-46-37-49(51)47-33-10-11-34-48(47)50(46)52/h10-11,19,21,23,25,27,29,31,33-35,37H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b39-21+,40-23+,41-25+,42-27+,43-29-,44-31+,45-35+ | | Synonyms: | demethlymenaquinone-8 | | Definition date: | 2021-07-23 | | Last modified: | 2021-12-10 | | Release date: | 2021-12-15 | | Identifier: | 2-[(2~{E},6~{E},10~{Z},14~{E},18~{E},22~{E},26~{E})-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]naphthalene-1,4-dione |
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 | | 54I | | Name: | (3E)-3-(hydroxyimino)propanoic acid | | Formula: | C3 H5 N O3 | | SMILES: | O=C(O)CC=NO | | InChi: | InChI=1S/C3H5NO3/c5-3(6)1-2-4-7/h2,7H,1H2,(H,5,6)/b4-2+ | | Definition date: | 2021-07-15 | | Last modified: | 2021-11-26 | | Release date: | 2021-12-01 | | Identifier: | (3E)-3-(hydroxyimino)propanoic acid |
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 | | 7IQ | | Name: | (5aS,8aR,9S)-2-[(3R)-3-methylmorpholin-4-yl]-5,5a,6,7,8,8a-hexahydro-4H-cyclopenta[e]pyrazolo[1,5-a]pyrazin-4-one | | Formula: | C14 H20 N4 O2 | | SMILES: | O=C1NC2CCCC2n2nc(cc21)N1CCOCC1C | | InChi: | InChI=1S/C14H20N4O2/c1-9-8-20-6-5-17(9)13-7-12-14(19)15-10-3-2-4-11(10)18(12)16-13/h7,9-11H,2-6,8H2,1H3,(H,15,19)/t9-,10+,11-/m1/s1 | | Definition date: | 2021-08-12 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | (5aS,8aR,9S)-2-[(3R)-3-methylmorpholin-4-yl]-5,5a,6,7,8,8a-hexahydro-4H-cyclopenta[e]pyrazolo[1,5-a]pyrazin-4-one |
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 | | 7OT | | Name: | SPHEROIDENE | | Formula: | C41 H60 O | | SMILES: | COC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C | | InChi: | InChI=1S/C41H60O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18-22,24-28,30-32H,14,17,23,29,33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,32-19+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+ | | Synonyms: | (6E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-2,6,10,12,14,16,18,20,22,24,26,28-dodecaene | | Definition date: | 2021-08-13 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | (6~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E},28~{E})-31-methoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-2,6,10,12,14,16,18,20,22,24,26,28-dodecaene |
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 | | H60 | | Name: | (2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]hexanamide | | Formula: | C23 H31 N3 O4 | | SMILES: | CCCC[CH](NC(=O)C=Cc1ccccc1)C(=O)N[CH](C[CH]2CCCNC2=O)C=O | | InChi: | InChI=1S/C23H31N3O4/c1-2-3-11-20(26-21(28)13-12-17-8-5-4-6-9-17)23(30)25-19(16-27)15-18-10-7-14-24-22(18)29/h4-6,8-9,12-13,16,18-20H,2-3,7,10-11,14-15H2,1H3,(H,24,29)(H,25,30)(H,26,28)/b13-12+/t18-,19-,20-/m0/s1 | | Definition date: | 2020-11-17 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | (2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]hexanamide |
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 | | H63 | | Name: | (2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]hexanamide | | Formula: | C22 H29 N3 O4 | | SMILES: | CCCC[CH](NC(=O)C=Cc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)C=O | | InChi: | InChI=1S/C22H29N3O4/c1-2-3-9-19(25-20(27)11-10-16-7-5-4-6-8-16)22(29)24-18(15-26)14-17-12-13-23-21(17)28/h4-8,10-11,15,17-19H,2-3,9,12-14H2,1H3,(H,23,28)(H,24,29)(H,25,27)/b11-10+/t17-,18-,19-/m0/s1 | | Definition date: | 2020-11-17 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | (2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]hexanamide |
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 | | H6R | | Name: | (2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pent-4-ynamide | | Formula: | C21 H23 N3 O4 | | SMILES: | O=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC#C)NC(=O)C=Cc2ccccc2 | | InChi: | InChI=1S/C21H23N3O4/c1-2-6-18(24-19(26)10-9-15-7-4-3-5-8-15)21(28)23-17(14-25)13-16-11-12-22-20(16)27/h1,3-5,7-10,14,16-18H,6,11-13H2,(H,22,27)(H,23,28)(H,24,26)/b10-9+/t16-,17-,18-/m0/s1 | | Definition date: | 2020-11-19 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | (2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pent-4-ynamide |
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 | | J8X | | Name: | (~{E})-2-(1,3-benzoxazol-2-yl)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]prop-2-enenitrile | | Formula: | C19 H17 N3 O2 | | SMILES: | CN(CCO)c1ccc(cc1)C=C(C#N)c2oc3ccccc3n2 | | InChi: | InChI=1S/C19H17N3O2/c1-22(10-11-23)16-8-6-14(7-9-16)12-15(13-20)19-21-17-4-2-3-5-18(17)24-19/h2-9,12,23H,10-11H2,1H3/b15-12+ | | Definition date: | 2021-04-26 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | (~{E})-2-(1,3-benzoxazol-2-yl)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]prop-2-enenitrile |
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 | | YNG | | Name: | 7-{7-[(1R)-1-{[(4P)-6-amino-3H-purin-3-yl]methyl}-5-hydroxy-8-methyl-1,6-dihydropyrrolo[3,2-e]indole-3(2H)-carbonyl]-4-hydroxy-5-methoxy-1,6-dihydropyrrolo[3,2-e]indole-3(2H)-carbonyl}-4-hydroxy-5-methoxy-1,6-dihydropyrrolo[3,2-e]indole-3(2H)-carboxamide | | Formula: | C42 H38 N12 O8 | | SMILES: | NC=1N=CN(CC2CN(c3cc(O)c4[NH]cc(C)c4c32)C(=O)c2cc3c([NH]2)c(OC)c(O)c2c3CCN2C(=O)c2[NH]c3c(OC)c(O)c4c(CCN4C(N)=O)c3c2)C2=NC=NC2=1 | | InChi: | InChI=1S/C42H38N12O8/c1-16-11-45-30-25(55)10-24-27(26(16)30)17(12-51-15-48-38(43)31-39(51)47-14-46-31)13-54(24)41(59)23-9-20-18-4-6-52(32(18)34(56)36(61-2)28(20)50-23)40(58)22-8-21-19-5-7-53(42(44)60)33(19)35(57)37(62-3)29(21)49-22/h8-11,14-15,17,45,49-50,55-57H,4-7,12-13,43H2,1-3H3,(H2,44,60)/t17-/m1/s1 | | Definition date: | 2021-03-14 | | Last modified: | 2021-11-12 | | Release date: | 2021-11-17 | | Identifier: | 7-{7-[(1R)-1-{[(4P)-6-amino-3H-purin-3-yl]methyl}-5-hydroxy-8-methyl-1,6-dihydropyrrolo[3,2-e]indole-3(2H)-carbonyl]-4-hydroxy-5-methoxy-1,6-dihydropyrrolo[3,2-e]indole-3(2H)-carbonyl}-4-hydroxy-5-methoxy-1,6-dihydropyrrolo[3,2-e]indole-3(2H)-carboxamide |
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 | | YNY | | Name: | methyl (8R)-8-{[(4P)-6-amino-3H-purin-3-yl]methyl}-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate | | Formula: | C30 H28 N8 O7 | | SMILES: | COc1cc2cc([NH]c2c(OC)c1OC)C(=O)N1CC(CN2C=NC(N)=C3N=CN=C32)c2c1cc(O)c1[NH]c(cc12)C(=O)OC | | InChi: | InChI=1S/C30H28N8O7/c1-42-20-6-13-5-16(35-22(13)26(44-3)25(20)43-2)29(40)38-10-14(9-37-12-34-27(31)24-28(37)33-11-32-24)21-15-7-17(30(41)45-4)36-23(15)19(39)8-18(21)38/h5-8,11-12,14,35-36,39H,9-10,31H2,1-4H3/t14-/m1/s1 | | Definition date: | 2021-03-15 | | Last modified: | 2021-11-12 | | Release date: | 2021-11-17 | | Identifier: | methyl (8R)-8-{[(4P)-6-amino-3H-purin-3-yl]methyl}-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate |
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 | | 0NI | | Name: | Aurachin D | | Formula: | C25 H33 N O | | SMILES: | CC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)Nc2ccccc2C1=O | | InChi: | InChI=1S/C25H33NO/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-22-21(5)26-24-15-7-6-14-23(24)25(22)27/h6-7,10,12,14-16H,8-9,11,13,17H2,1-5H3,(H,26,27)/b19-12+,20-16- | | Synonyms: | 2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1H-quinolin-4-one | | Definition date: | 2021-06-09 | | Last modified: | 2021-11-12 | | Release date: | 2021-11-17 | | Identifier: | 2-methyl-3-[(6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]-1~{H}-quinolin-4-one |
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 | | GZX | | Name: | (1~{S},3~{S},7~{S},10~{R},11~{S},12~{S},16~{R})-8,8,10,12,16-pentamethyl-3-[(~{E})-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(oxidanyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione | | Formula: | C27 H42 N2 O5 S | | SMILES: | C[CH]1CCC[C]2(C)O[CH]2C[CH](NC(=O)C[CH](O)C(C)(C)C(=O)[CH](C)[CH]1O)C(C)=Cc3csc(C)n3 | | InChi: | InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1 | | Synonyms: | Ixabepilone | | Definition date: | 2020-10-19 | | Last modified: | 2021-11-09 | | Release date: | 2021-03-24 | | Identifier: | (1~{S},3~{S},7~{S},10~{R},11~{S},12~{S},16~{R})-8,8,10,12,16-pentamethyl-3-[(~{E})-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(oxidanyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione |
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 | | SK5 | | Name: | (E)-3-phenyl-1-(4-(trifluoromethyl)phenyl)prop-2-en-1-one | | Formula: | C16 H11 F3 O | | SMILES: | FC(F)(F)c1ccc(cc1)C(=O)C=Cc2ccccc2 | | InChi: | InChI=1S/C16H11F3O/c17-16(18,19)14-9-7-13(8-10-14)15(20)11-6-12-4-2-1-3-5-12/h1-11H/b11-6+ | | Synonyms: | (~{E})-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one | | Definition date: | 2020-11-23 | | Last modified: | 2021-10-29 | | Release date: | 2021-11-03 | | Identifier: | (~{E})-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one |
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 | | SKB | | Name: | (E)-3-phenyl-1-(3-(trifluoromethyl)phenyl)prop-2-en-1-one | | Formula: | C16 H11 F3 O | | SMILES: | FC(F)(F)c1cccc(c1)C(=O)C=Cc2ccccc2 | | InChi: | InChI=1S/C16H11F3O/c17-16(18,19)14-8-4-7-13(11-14)15(20)10-9-12-5-2-1-3-6-12/h1-11H/b10-9+ | | Synonyms: | (~{E})-3-phenyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one | | Definition date: | 2020-11-23 | | Last modified: | 2021-10-29 | | Release date: | 2021-11-03 | | Identifier: | (~{E})-3-phenyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one |
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 | | 89N | | Name: | (2E)-but-2-ene-1,4-diol | | Formula: | C4 H8 O2 | | SMILES: | OCC=CCO | | InChi: | InChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2/b2-1+ | | Definition date: | 2021-09-14 | | Last modified: | 2021-10-29 | | Release date: | 2021-11-03 | | Identifier: | (2E)-but-2-ene-1,4-diol |
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 | | HF6 | | Name: | methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate | | Formula: | C10 H10 O3 | | SMILES: | COC(=O)C=Cc1ccc(O)cc1 | | InChi: | InChI=1S/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3/b7-4+ | | Definition date: | 2020-12-23 | | Last modified: | 2021-10-22 | | Release date: | 2021-10-27 | | Identifier: | methyl (~{E})-3-(4-hydroxyphenyl)prop-2-enoate |
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 | | T3H | | Name: | (2~{S})-1-[4-[[(~{E})-~{N},~{N}'-dimethylcarbamimidoyl]amino]phenyl]-~{N}-[[2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxamide | | Formula: | C25 H30 N10 O | | SMILES: | CNC(Nc1ccc(cc1)N2CCC[CH]2C(=O)NCc3ccc4[nH]c(nc4c3)c5cnnn5C)=NC | | InChi: | InChI=1S/C25H30N10O/c1-26-25(27-2)30-17-7-9-18(10-8-17)35-12-4-5-21(35)24(36)28-14-16-6-11-19-20(13-16)32-23(31-19)22-15-29-33-34(22)3/h6-11,13,15,21H,4-5,12,14H2,1-3H3,(H,28,36)(H,31,32)(H2,26,27,30)/t21-/m0/s1 | | Definition date: | 2020-12-14 | | Last modified: | 2021-10-15 | | Release date: | 2021-10-20 | | Identifier: | (2~{S})-1-[4-[[(~{E})-~{N},~{N}'-dimethylcarbamimidoyl]amino]phenyl]-~{N}-[[2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxamide |
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 | | V0K | | Name: | 1-[[3,4-bis(fluoranyl)phenyl]methyl]-~{N}-[(1~{R})-2-[[(3~{E})-3-(1~{H}-imidazol-5-ylmethylidene)-2-oxidanylidene-1~{H}-indol-5-yl]amino]-2-oxidanylidene-1-phenyl-ethyl]-6-methyl-2-oxidanylidene-pyridine-3-carboxamide | | Formula: | C34 H26 F2 N6 O4 | | SMILES: | CC1=CC=C(C(=O)N[CH](C(=O)Nc2ccc3NC(=O)C(=Cc4[nH]cnc4)c3c2)c5ccccc5)C(=O)N1Cc6ccc(F)c(F)c6 | | InChi: | InChI=1S/C34H26F2N6O4/c1-19-7-10-24(34(46)42(19)17-20-8-11-27(35)28(36)13-20)31(43)41-30(21-5-3-2-4-6-21)33(45)39-22-9-12-29-25(14-22)26(32(44)40-29)15-23-16-37-18-38-23/h2-16,18,30H,17H2,1H3,(H,37,38)(H,39,45)(H,40,44)(H,41,43)/b26-15+/t30-/m1/s1 | | Definition date: | 2021-04-01 | | Last modified: | 2021-10-15 | | Release date: | 2021-10-20 | | Identifier: | 1-[[3,4-bis(fluoranyl)phenyl]methyl]-~{N}-[(1~{R})-2-[[(3~{E})-3-(1~{H}-imidazol-5-ylmethylidene)-2-oxidanylidene-1~{H}-indol-5-yl]amino]-2-oxidanylidene-1-phenyl-ethyl]-6-methyl-2-oxidanylidene-pyridine-3-carboxamide |
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 | | T1H | | Name: | 2-[4-[[(~{E})-~{N},~{N}'-dimethylcarbamimidoyl]amino]piperidin-1-yl]-~{N}-[[2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazol-5-yl]methyl]ethanamide | | Formula: | C21 H30 N10 O | | SMILES: | CNC(NC1CCN(CC1)CC(=O)NCc2ccc3[nH]c(nc3c2)c4cnnn4C)=NC | | InChi: | InChI=1S/C21H30N10O/c1-22-21(23-2)26-15-6-8-31(9-7-15)13-19(32)24-11-14-4-5-16-17(10-14)28-20(27-16)18-12-25-29-30(18)3/h4-5,10,12,15H,6-9,11,13H2,1-3H3,(H,24,32)(H,27,28)(H2,22,23,26) | | Definition date: | 2020-12-10 | | Last modified: | 2021-10-15 | | Release date: | 2021-10-20 | | Identifier: | 2-[4-[[(~{E})-~{N},~{N}'-dimethylcarbamimidoyl]amino]piperidin-1-yl]-~{N}-[[2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazol-5-yl]methyl]ethanamide |
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 | | 0X8 | | Name: | (~{E})-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid | | Formula: | C28 H28 O8 | | SMILES: | COc1c(O)cc2Oc3cc4OC(C)(C)C=Cc4c(OCC=CC(O)=O)c3C(=O)c2c1CC=C(C)C | | InChi: | InChI=1S/C28H28O8/c1-15(2)8-9-17-23-20(13-18(29)26(17)33-5)35-21-14-19-16(10-11-28(3,4)36-19)27(24(21)25(23)32)34-12-6-7-22(30)31/h6-8,10-11,13-14,29H,9,12H2,1-5H3,(H,30,31)/b7-6+ | | Definition date: | 2021-06-17 | | Last modified: | 2021-10-15 | | Release date: | 2021-10-20 | | Identifier: | (~{E})-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid |
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 | | 1AS | | Name: | (~{E})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid | | Formula: | C35 H33 F O8 | | SMILES: | COc1c(CC=C(C)C)c2C(=O)c3c(Oc2cc1OCc4ccc(F)cc4)cc5OC(C)(C)C=Cc5c3OCC=CC(O)=O | | InChi: | InChI=1S/C35H33FO8/c1-20(2)8-13-24-30-26(18-28(33(24)40-5)42-19-21-9-11-22(36)12-10-21)43-27-17-25-23(14-15-35(3,4)44-25)34(31(27)32(30)39)41-16-6-7-29(37)38/h6-12,14-15,17-18H,13,16,19H2,1-5H3,(H,37,38)/b7-6+ | | Definition date: | 2021-06-17 | | Last modified: | 2021-10-15 | | Release date: | 2021-10-20 | | Identifier: | (~{E})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid |
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