| 8JC | Name: | N-[3-[[2-[[4-(4-ethanoylpiperazin-1-yl)-2-methoxy-phenyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide | Formula: | C27 H28 F3 N7 O3 | SMILES: | COc1cc(ccc1Nc2ncc(c(Nc3cccc(NC(=O)C=C)c3)n2)C(F)(F)F)N4CCN(CC4)C(C)=O | InChi: | InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35) | Definition date: | 2017-07-14 | Last modified: | 2024-09-27 | Release date: | 2017-12-13 | Identifier: | ~{N}-[3-[[2-[[4-(4-ethanoylpiperazin-1-yl)-2-methoxy-phenyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide |
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| 8LJ | Name: | (2S)-2,3-dihydro-1H-pyrrole-2-carboxylic acid | Formula: | C5 H7 N O2 | SMILES: | C(=O)(O)C1NC=CC1 | InChi: | InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1,3-4,6H,2H2,(H,7,8)/t4-/m0/s1 | Definition date: | 2017-02-13 | Last modified: | 2024-09-27 | Release date: | 2018-02-14 | Identifier: | (2S)-2,3-dihydro-1H-pyrrole-2-carboxylic acid |
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| 8LR | Name: | 2-hydroxyethyl alpha-D-mannopyranoside | Formula: | C8 H16 O7 | SMILES: | O(CCO)C1OC(C(O)C(O)C1O)CO | InChi: | InChI=1S/C8H16O7/c9-1-2-14-8-7(13)6(12)5(11)4(3-10)15-8/h4-13H,1-3H2/t4-,5-,6+,7+,8+/m1/s1 | Synonyms: | 2-hydroxyethyl alpha-D-mannoside | Definition date: | 2014-04-22 | Last modified: | 2024-09-27 | Release date: | 2015-04-22 | Identifier: | 2-hydroxyethyl alpha-D-mannopyranoside |
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| 8LU | Name: | (2R)-N-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-1-(2-fluoranylethanoyl)pyrrolidine-2-carboxamide | Formula: | C28 H31 Cl F2 N6 O4 | SMILES: | FCC(=O)N1CCC[CH]1C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCCCN5CCOCC5 | InChi: | InChI=1S/C28H31ClF2N6O4/c29-20-13-18(4-5-21(20)31)34-27-19-14-23(35-28(39)24-3-1-7-37(24)26(38)16-30)25(15-22(19)32-17-33-27)41-10-2-6-36-8-11-40-12-9-36/h4-5,13-15,17,24H,1-3,6-12,16H2,(H,35,39)(H,32,33,34)/t24-/m1/s1 | Definition date: | 2017-08-02 | Last modified: | 2024-09-27 | Release date: | 2018-07-25 | Identifier: | (2~{R})-~{N}-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-1-(2-fluoranylethanoyl)pyrrolidine-2-carboxamide |
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| 8MC | Name: | (7-methoxy-2-oxo-2H-chromen-4-yl)acetic acid | Formula: | C12 H10 O5 | SMILES: | O=C(O)CC=1c2c(OC(=O)C=1)cc(OC)cc2 | InChi: | InChI=1S/C12H10O5/c1-16-8-2-3-9-7(4-11(13)14)5-12(15)17-10(9)6-8/h2-3,5-6H,4H2,1H3,(H,13,14) | Definition date: | 2013-05-07 | Last modified: | 2024-09-27 | Release date: | 2014-03-12 | Identifier: | (7-methoxy-2-oxo-2H-chromen-4-yl)acetic acid |
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| 8MD | Name: | (1S,2S,4S)-4-ethenylcyclohexane-1,2-diol | Formula: | C8 H14 O2 | SMILES: | C1(CCC(C=C)CC1O)O | InChi: | InChI=1S/C8H14O2/c1-2-6-3-4-7(9)8(10)5-6/h2,6-10H,1,3-5H2/t6-,7+,8-/m0/s1 | Definition date: | 2017-02-17 | Last modified: | 2024-09-27 | Release date: | 2017-10-11 | Identifier: | (1S,2S,4S)-4-ethenylcyclohexane-1,2-diol |
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| 8MV | Name: | (5-formylfuran-2-yl)methyl acetate | Formula: | C8 H8 O4 | SMILES: | C(c1ccc(COC(C)=O)o1)=O | InChi: | InChI=1S/C8H8O4/c1-6(10)11-5-8-3-2-7(4-9)12-8/h2-4H,5H2,1H3 | Definition date: | 2017-02-17 | Last modified: | 2024-09-27 | Release date: | 2017-03-15 | Identifier: | (5-formylfuran-2-yl)methyl acetate |
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| 8NB | Name: | ~{N}-(3-chloranyl-4-methoxy-phenyl)ethanamide | Formula: | C9 H10 Cl N O2 | SMILES: | COc1ccc(NC(C)=O)cc1Cl | InChi: | InChI=1S/C9H10ClNO2/c1-6(12)11-7-3-4-9(13-2)8(10)5-7/h3-5H,1-2H3,(H,11,12) | Definition date: | 2017-02-13 | Last modified: | 2024-09-27 | Release date: | 2017-04-05 | Identifier: | ~{N}-(3-chloranyl-4-methoxy-phenyl)ethanamide |
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| 8NR | Name: | ethyl 4-(5,6,7,8-tetrahydroacridin-3-ylcarbonyl)piperazine-1-carboxylate | Formula: | C21 H25 N3 O3 | SMILES: | CCOC(=O)N1CCN(CC1)C(=O)c2ccc3cc4CCCCc4nc3c2 | InChi: | InChI=1S/C21H25N3O3/c1-2-27-21(26)24-11-9-23(10-12-24)20(25)17-8-7-16-13-15-5-3-4-6-18(15)22-19(16)14-17/h7-8,13-14H,2-6,9-12H2,1H3 | Definition date: | 2017-08-14 | Last modified: | 2024-09-27 | Release date: | 2018-08-29 | Identifier: | ethyl 4-(5,6,7,8-tetrahydroacridin-3-ylcarbonyl)piperazine-1-carboxylate |
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| 8O5 | Name: | (2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-~{N}-(phenylmethyl)butanamide | Formula: | C30 H36 N4 O5 | SMILES: | O[CH]([CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)NC(=O)C=Cc3ccccc3)C(=O)NCc4ccccc4 | InChi: | InChI=1S/C30H36N4O5/c35-26(14-13-20-7-3-1-4-8-20)33-25(17-21-11-12-21)29(38)34-24(18-23-15-16-31-28(23)37)27(36)30(39)32-19-22-9-5-2-6-10-22/h1-10,13-14,21,23-25,27,36H,11-12,15-19H2,(H,31,37)(H,32,39)(H,33,35)(H,34,38)/b14-13+/t23-,24-,25-,27+/m0/s1 | Definition date: | 2017-02-14 | Last modified: | 2024-09-27 | Release date: | 2018-03-07 | Identifier: | (2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-~{N}-(phenylmethyl)butanamide |
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| 8OV | Name: | N-(3-{[2-{[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]amino}-5-(trifluoromethyl)pyrimidin-4-yl]amino}phenyl)propanamide | Formula: | C27 H30 F3 N7 O3 | SMILES: | n1cc(c(nc1Nc2c(cc(cc2)N3CCN(C(=O)C)CC3)OC)Nc4cccc(c4)NC(CC)=O)C(F)(F)F | InChi: | InChI=1S/C27H30F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h5-9,14-16H,4,10-13H2,1-3H3,(H,32,39)(H2,31,33,34,35) | Definition date: | 2017-02-23 | Last modified: | 2024-09-27 | Release date: | 2017-10-18 | Identifier: | N-(3-{[2-{[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]amino}-5-(trifluoromethyl)pyrimidin-4-yl]amino}phenyl)propanamide |
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| 8PM | Name: | N~2~-{[7-(dimethylamino)-2,1,3-benzothiadiazol-4-yl]sulfonyl}-N-hexyl-N~2~-methylglycinamide | Formula: | C17 H27 N5 O3 S2 | SMILES: | c1(c2c(c(N(C)C)cc1)nsn2)S(=O)(N(C)CC(NCCCCCC)=O)=O | InChi: | InChI=1S/C17H27N5O3S2/c1-5-6-7-8-11-18-15(23)12-22(4)27(24,25)14-10-9-13(21(2)3)16-17(14)20-26-19-16/h9-10H,5-8,11-12H2,1-4H3,(H,18,23) | Definition date: | 2017-02-26 | Last modified: | 2024-09-27 | Release date: | 2017-03-08 | Identifier: | N~2~-{[7-(dimethylamino)-2,1,3-benzothiadiazol-4-yl]sulfonyl}-N-hexyl-N~2~-methylglycinamide |
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| 8PW | Name: | (2S,4R)-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide | Formula: | C23 H25 F6 N3 O5 S | SMILES: | O=S(=O)(c1ccc(OCC(F)(F)F)cc1C(F)(F)F)C4CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C3(C)CC3)C4 | InChi: | InChI=1S/C23H25F6N3O5S/c1-20(4-5-20)19(34)32-10-14(9-16(32)18(33)31-21(11-30)6-7-21)38(35,36)17-3-2-13(37-12-22(24,25)26)8-15(17)23(27,28)29/h2-3,8,11,14,16,30H,4-7,9-10,12H2,1H3,(H,31,33)/b30-11+/t14-,16+/m1/s1 | Definition date: | 2013-06-03 | Last modified: | 2024-09-27 | Release date: | 2014-06-18 | Identifier: | (4R)-N-{1-[(E)-iminomethyl]cyclopropyl}-1-[(1-methylcyclopropyl)carbonyl]-4-{[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonyl}-L-prolinamide |
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| 8Q1 | Name: | S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] dodecanethioate | Formula: | C23 H45 N2 O8 P S | SMILES: | O=C(CCCCCCCCCCC)SCCNC(CCNC(C(C(COP(=O)(O)O)(C)C)O)=O)=O | InChi: | InChI=1S/C23H45N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-20(27)35-17-16-24-19(26)14-15-25-22(29)21(28)23(2,3)18-33-34(30,31)32/h21,28H,4-18H2,1-3H3,(H,24,26)(H,25,29)(H2,30,31,32)/t21-/m0/s1 | Synonyms: | S-dodecanoyl-4'-phosphopantetheine | Definition date: | 2017-02-28 | Last modified: | 2024-09-27 | Release date: | 2017-06-21 | Identifier: | S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] dodecanethioate |
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| 8RC | Name: | 6-ethyl-3-[[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxy-pyrazin
e-2-carboxamide | Formula: | C30 H42 N8 O3 | SMILES: | CCc1nc(C(N)=O)c(Nc2ccc(cc2)N3CCC(CC3)N4CCN(C)CC4)nc1O[CH]5CCN(C5)C(=O)C=C | InChi: | InChI=1S/C30H42N8O3/c1-4-25-30(41-24-12-15-38(20-24)26(39)5-2)34-29(27(33-25)28(31)40)32-21-6-8-22(9-7-21)36-13-10-23(11-14-36)37-18-16-35(3)17-19-37/h5-9,23-24H,2,4,10-20H2,1,3H3,(H2,31,40)(H,32,34)/t24-/m1/s1 | Synonyms: | Naquotinib | Definition date: | 2017-08-31 | Last modified: | 2024-09-27 | Release date: | 2018-07-11 | Identifier: | 6-ethyl-3-[[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-[(3~{R})-1-prop-2-enoylpyrrolidin-3-yl]oxy-pyrazine-2-carboxamide |
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| 8RE | Name: | 3,4-dihydroxylysine | Formula: | C6 H14 N2 O4 | SMILES: | NCC[CH](O)[CH](O)[CH](N)C(O)=O | InChi: | InChI=1S/C6H14N2O4/c7-2-1-3(9)5(10)4(8)6(11)12/h3-5,9-10H,1-2,7-8H2,(H,11,12)/t3-,4-,5-/m0/s1 | Definition date: | 2017-02-28 | Last modified: | 2024-09-27 | Release date: | 2018-03-14 | Identifier: | (2~{S},3~{R},4~{S})-2,6-bis(azanyl)-3,4-bis(oxidanyl)hexanoic acid |
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| 8RQ | Name: | ~{N}4-[(4-chlorophenyl)methyl]-~{N}1-(cyclohexylmethyl)-~{N}4-cyclopentyl-~{N}1-[(~{Z})-4-[(~{E})-methyliminomethyl]-5-oxidanyl-hex-4-enyl]benzene-1,4-disulfonamide | Formula: | C33 H46 Cl N3 O5 S2 | SMILES: | CN=CC(CCCN(CC1CCCCC1)[S](=O)(=O)c2ccc(cc2)[S](=O)(=O)N(Cc3ccc(Cl)cc3)C4CCCC4)=C(C)O | InChi: | InChI=1S/C33H46ClN3O5S2/c1-26(38)29(23-35-2)11-8-22-36(24-27-9-4-3-5-10-27)43(39,40)32-18-20-33(21-19-32)44(41,42)37(31-12-6-7-13-31)25-28-14-16-30(34)17-15-28/h14-21,23,27,31,38H,3-13,22,24-25H2,1-2H3/b29-26-,35-23+ | Definition date: | 2017-02-28 | Last modified: | 2024-09-27 | Release date: | 2017-05-10 | Identifier: | ~{N}4-[(4-chlorophenyl)methyl]-~{N}1-(cyclohexylmethyl)-~{N}4-cyclopentyl-~{N}1-[(~{Z})-4-[(~{E})-methyliminomethyl]-5-oxidanyl-hex-4-enyl]benzene-1,4-disulfonamide |
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| 8RX | Name: | (3~{R})-3-(pent-4-ynylcarbamoyl)pyrrolidine-1-carboximidothioic acid | Formula: | C11 H17 N3 O S | SMILES: | SC(=N)N1CC[CH](C1)C(=O)NCCCC#C | InChi: | InChI=1S/C11H17N3OS/c1-2-3-4-6-13-10(15)9-5-7-14(8-9)11(12)16/h1,9H,3-8H2,(H2,12,16)(H,13,15)/t9-/m1/s1 | Definition date: | 2023-07-14 | Last modified: | 2024-09-27 | Release date: | 2024-01-31 | Identifier: | (3~{R})-3-(pent-4-ynylcarbamoyl)pyrrolidine-1-carboximidothioic acid |
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| 8SN | Name: | (3~{S},7~{R},10~{R},11~{R},13~{S})-11-methyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid | Formula: | C13 H18 N2 O3 | SMILES: | C[CH]1C[CH](N2[CH]1C=C[CH]3CCN[CH]3C2=O)C(O)=O | InChi: | InChI=1S/C13H18N2O3/c1-7-6-10(13(17)18)15-9(7)3-2-8-4-5-14-11(8)12(15)16/h2-3,7-11,14H,4-6H2,1H3,(H,17,18)/t7-,8+,9+,10+,11+/m1/s1 | Definition date: | 2017-03-03 | Last modified: | 2024-09-27 | Release date: | 2018-03-21 | Identifier: | (3~{S},7~{R},10~{R},11~{R},13~{S})-11-methyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid |
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| 8SU | Name: | (~{Z})-7-[(1~{R},5~{S})-2-oxidanylidene-5-[(~{E},3~{S})-3-oxidanyloct-1-enyl]cyclopent-3-en-1-yl]hept-5-enoic acid | Formula: | C20 H30 O4 | SMILES: | CCCCC[CH](O)C=C[CH]1C=CC(=O)[CH]1CC=CCCCC(O)=O | InChi: | InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1 | Synonyms: | PROSTAGLANDIN A2 (PGA2) | Definition date: | 2017-09-12 | Last modified: | 2024-09-27 | Release date: | 2019-03-27 | Identifier: | (~{Z})-7-[(1~{R},5~{S})-2-oxidanylidene-5-[(~{E},3~{S})-3-oxidanyloct-1-enyl]cyclopent-3-en-1-yl]hept-5-enoic acid |
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| 8T6 | Name: | N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide | Formula: | C23 H32 N4 O4 | SMILES: | CC(C)(C)CC(NC(=O)c1cc2ccccc2[NH]1)C(=O)NC(CC1CCNC1=O)CO | InChi: | InChI=1S/C23H32N4O4/c1-23(2,3)12-19(22(31)25-16(13-28)10-15-8-9-24-20(15)29)27-21(30)18-11-14-6-4-5-7-17(14)26-18/h4-7,11,15-16,19,26,28H,8-10,12-13H2,1-3H3,(H,24,29)(H,25,31)(H,27,30)/t15-,16-,19-/m0/s1 | Definition date: | 2021-09-30 | Last modified: | 2024-09-27 | Release date: | 2022-11-09 | Identifier: | N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide |
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| 8TQ | Name: | (3~{S},7~{R},10~{R},13~{S})-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carbaldehyde | Formula: | C12 H16 N2 O2 | SMILES: | O=C[CH]1CC[CH]2C=C[CH]3CCN[CH]3C(=O)N12 | InChi: | InChI=1S/C12H16N2O2/c15-7-10-4-3-9-2-1-8-5-6-13-11(8)12(16)14(9)10/h1-2,7-11,13H,3-6H2/t8-,9-,10-,11-/m0/s1 | Definition date: | 2017-03-07 | Last modified: | 2024-09-27 | Release date: | 2018-03-21 | Identifier: | (3~{S},7~{R},10~{R},13~{S})-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carbaldehyde |
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| 8UI | Name: | N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | Formula: | C24 H34 N4 O5 | SMILES: | COc1cccc2[NH]c(cc12)C(=O)NC(CC(C)(C)C)C(=O)NC(CC1CCNC1=O)CO | InChi: | InChI=1S/C24H34N4O5/c1-24(2,3)12-19(23(32)26-15(13-29)10-14-8-9-25-21(14)30)28-22(31)18-11-16-17(27-18)6-5-7-20(16)33-4/h5-7,11,14-15,19,27,29H,8-10,12-13H2,1-4H3,(H,25,30)(H,26,32)(H,28,31)/t14-,15-,19-/m0/s1 | Definition date: | 2021-09-30 | Last modified: | 2024-09-27 | Release date: | 2022-11-09 | Identifier: | N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide |
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| 8VH | Name: | 1,3-dimethylbenzene | Formula: | C8 H10 | SMILES: | Cc1cccc(C)c1 | InChi: | InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3 | Definition date: | 2017-03-13 | Last modified: | 2024-09-27 | Release date: | 2017-09-13 | Identifier: | 1,3-dimethylbenzene |
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| 8VY | Name: | 1,3-bis(bromomethyl)benzene | Formula: | C8 H8 Br2 | SMILES: | BrCc1cccc(CBr)c1 | InChi: | InChI=1S/C8H8Br2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6H2 | Synonyms: | alpha,alpha'-dibromo-m-xylene | Definition date: | 2017-03-08 | Last modified: | 2024-09-27 | Release date: | 2017-07-19 | Identifier: | 1,3-bis(bromomethyl)benzene |
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