| I5X | Name: | ~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)-3-methylsulfanyl-propyl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide | Formula: | C23 H28 N4 O2 S | SMILES: | CSCC[CH](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)c3[nH]c4ccccc4n3 | InChi: | InChI=1S/C23H28N4O2S/c1-13-19-17(11-23(2,3)12-18(19)28)24-20(13)22(29)27-16(9-10-30-4)21-25-14-7-5-6-8-15(14)26-21/h5-8,16,24H,9-12H2,1-4H3,(H,25,26)(H,27,29)/t16-/m0/s1 | Definition date: | 2022-06-10 | Last modified: | 2023-03-24 | Release date: | 2023-03-29 | Identifier: | ~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)-3-methylsulfanyl-propyl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide |
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| I6L | Name: | ~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)pentyl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide | Formula: | C24 H30 N4 O2 | SMILES: | CCCC[CH](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)c3[nH]c4ccccc4n3 | InChi: | InChI=1S/C24H30N4O2/c1-5-6-9-17(22-26-15-10-7-8-11-16(15)27-22)28-23(30)21-14(2)20-18(25-21)12-24(3,4)13-19(20)29/h7-8,10-11,17,25H,5-6,9,12-13H2,1-4H3,(H,26,27)(H,28,30)/t17-/m0/s1 | Definition date: | 2022-06-10 | Last modified: | 2023-03-24 | Release date: | 2023-03-29 | Identifier: | ~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)pentyl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide |
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| I6S | Name: | 3,6,6-trimethyl-4-oxidanylidene-~{N}-[(2~{S})-1-oxidanylidene-1-phenylazanyl-hexan-2-yl]-5,7-dihydro-1~{H}-indole-2-carboxamide | Formula: | C24 H31 N3 O3 | SMILES: | CCCC[CH](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)C(=O)Nc3ccccc3 | InChi: | InChI=1S/C24H31N3O3/c1-5-6-12-17(22(29)25-16-10-8-7-9-11-16)27-23(30)21-15(2)20-18(26-21)13-24(3,4)14-19(20)28/h7-11,17,26H,5-6,12-14H2,1-4H3,(H,25,29)(H,27,30)/t17-/m0/s1 | Definition date: | 2022-06-10 | Last modified: | 2023-03-24 | Release date: | 2023-03-29 | Identifier: | 3,6,6-trimethyl-4-oxidanylidene-~{N}-[(2~{S})-1-oxidanylidene-1-phenylazanyl-hexan-2-yl]-5,7-dihydro-1~{H}-indole-2-carboxamide |
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| I6Z | Name: | ~{N}-[(2~{S})-4-cyclopropyl-1-oxidanylidene-1-phenylazanyl-butan-2-yl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide | Formula: | C25 H31 N3 O3 | SMILES: | Cc1c([nH]c2CC(C)(C)CC(=O)c12)C(=O)N[CH](CCC3CC3)C(=O)Nc4ccccc4 | InChi: | InChI=1S/C25H31N3O3/c1-15-21-19(13-25(2,3)14-20(21)29)27-22(15)24(31)28-18(12-11-16-9-10-16)23(30)26-17-7-5-4-6-8-17/h4-8,16,18,27H,9-14H2,1-3H3,(H,26,30)(H,28,31)/t18-/m0/s1 | Definition date: | 2022-06-10 | Last modified: | 2023-03-24 | Release date: | 2023-03-29 | Identifier: | ~{N}-[(2~{S})-4-cyclopropyl-1-oxidanylidene-1-phenylazanyl-butan-2-yl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide |
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| ND6 | Name: | 6-[4-({4-[(2R)-1-hydroxypropan-2-yl]phenyl}acetyl)piperazin-1-yl]pyridazine-3-carbonitrile | Formula: | C20 H23 N5 O2 | SMILES: | O=C(Cc1ccc(cc1)C(C)CO)N1CCN(CC1)c1ccc(C#N)nn1 | InChi: | InChI=1S/C20H23N5O2/c1-15(14-26)17-4-2-16(3-5-17)12-20(27)25-10-8-24(9-11-25)19-7-6-18(13-21)22-23-19/h2-7,15,26H,8-12,14H2,1H3/t15-/m0/s1 | Definition date: | 2022-03-31 | Last modified: | 2023-03-24 | Release date: | 2023-03-29 | Identifier: | 6-[4-({4-[(2R)-1-hydroxypropan-2-yl]phenyl}acetyl)piperazin-1-yl]pyridazine-3-carbonitrile |
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| NE3 | Name: | 6-{4-[(4-cyclopropyl-3-fluorophenyl)acetyl]piperazin-1-yl}pyridazine-3-carbonitrile | Formula: | C20 H20 F N5 O | SMILES: | O=C(Cc1ccc(C2CC2)c(F)c1)N1CCN(CC1)c1ccc(C#N)nn1 | InChi: | InChI=1S/C20H20FN5O/c21-18-11-14(1-5-17(18)15-2-3-15)12-20(27)26-9-7-25(8-10-26)19-6-4-16(13-22)23-24-19/h1,4-6,11,15H,2-3,7-10,12H2 | Definition date: | 2022-04-01 | Last modified: | 2023-03-24 | Release date: | 2023-03-29 | Identifier: | 6-{4-[(4-cyclopropyl-3-fluorophenyl)acetyl]piperazin-1-yl}pyridazine-3-carbonitrile |
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| LV0 | Name: | ~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]benzamide | Formula: | C21 H21 N3 O3 S | SMILES: | O[CH]([CH](Cc1ccccc1)NC(=O)c2ccccc2)C(=O)NCc3sccn3 | InChi: | InChI=1S/C21H21N3O3S/c25-19(21(27)23-14-18-22-11-12-28-18)17(13-15-7-3-1-4-8-15)24-20(26)16-9-5-2-6-10-16/h1-12,17,19,25H,13-14H2,(H,23,27)(H,24,26)/t17-,19+/m1/s1 | Definition date: | 2022-12-08 | Last modified: | 2023-03-24 | Release date: | 2023-03-29 | Identifier: | ~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]benzamide |
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| LVU | Name: | 2-[5,6-bis(bromanyl)-1H-indazol-3-yl]ethanenitrile | Formula: | C9 H5 Br2 N3 | SMILES: | Brc1cc2[nH]nc(CC#N)c2cc1Br | InChi: | InChI=1S/C9H5Br2N3/c10-6-3-5-8(1-2-12)13-14-9(5)4-7(6)11/h3-4H,1H2,(H,13,14) | Definition date: | 2022-07-14 | Last modified: | 2023-03-24 | Release date: | 2023-03-29 | Identifier: | 2-[5,6-bis(bromanyl)-1~{H}-indazol-3-yl]ethanenitrile |
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| LVX | Name: | (1~{R})-3,3-bis(fluoranyl)-~{N}-[(2~{R})-3-methoxy-1-oxidanylidene-1-[[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]amino]propan-2-yl]cyclohexane-1-carboxamide | Formula: | C25 H32 F2 N4 O5 S | SMILES: | COC[CH](NC(=O)[CH]1CCCC(F)(F)C1)C(=O)N[CH](Cc2ccccc2)[CH](O)C(=O)NCc3sccn3 | InChi: | InChI=1S/C25H32F2N4O5S/c1-36-15-19(31-22(33)17-8-5-9-25(26,27)13-17)23(34)30-18(12-16-6-3-2-4-7-16)21(32)24(35)29-14-20-28-10-11-37-20/h2-4,6-7,10-11,17-19,21,32H,5,8-9,12-15H2,1H3,(H,29,35)(H,30,34)(H,31,33)/t17-,18-,19-,21+/m1/s1 | Definition date: | 2022-12-08 | Last modified: | 2023-03-24 | Release date: | 2023-03-29 | Identifier: | (1~{R})-3,3-bis(fluoranyl)-~{N}-[(2~{R})-3-methoxy-1-oxidanylidene-1-[[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]amino]propan-2-yl]cyclohexane-1-carboxamide |
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| MXO | Name: | N-(4-{2-[4-(6-cyanopyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)methanesulfonamide | Formula: | C18 H20 N6 O3 S | SMILES: | O=C(Cc1ccc(NS(C)(=O)=O)cc1)N1CCN(CC1)c1ccc(C#N)nn1 | InChi: | InChI=1S/C18H20N6O3S/c1-28(26,27)22-15-4-2-14(3-5-15)12-18(25)24-10-8-23(9-11-24)17-7-6-16(13-19)20-21-17/h2-7,22H,8-12H2,1H3 | Definition date: | 2022-03-22 | Last modified: | 2023-03-24 | Release date: | 2023-03-29 | Identifier: | N-(4-{2-[4-(6-cyanopyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)methanesulfonamide |
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| MXW | Name: | N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)methanesulfonamide | Formula: | C17 H20 Cl N5 O3 S | SMILES: | O=C(Cc1ccc(NS(C)(=O)=O)cc1)N1CCN(CC1)c1ccc(Cl)nn1 | InChi: | InChI=1S/C17H20ClN5O3S/c1-27(25,26)21-14-4-2-13(3-5-14)12-17(24)23-10-8-22(9-11-23)16-7-6-15(18)19-20-16/h2-7,21H,8-12H2,1H3 | Definition date: | 2022-03-22 | Last modified: | 2023-03-24 | Release date: | 2023-03-29 | Identifier: | N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)methanesulfonamide |
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| MZI | Name: | 2-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}anilino)-2-oxoethyl acetate | Formula: | C20 H22 Cl N5 O4 | SMILES: | O=C(Cc1ccc(NC(=O)COC(C)=O)cc1)N1CCN(CC1)c1ccc(Cl)nn1 | InChi: | InChI=1S/C20H22ClN5O4/c1-14(27)30-13-19(28)22-16-4-2-15(3-5-16)12-20(29)26-10-8-25(9-11-26)18-7-6-17(21)23-24-18/h2-7H,8-13H2,1H3,(H,22,28) | Definition date: | 2022-03-22 | Last modified: | 2023-03-24 | Release date: | 2023-03-29 | Identifier: | 2-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}anilino)-2-oxoethyl acetate |
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| N06 | Name: | 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethan-1-one | Formula: | C18 H22 Cl N5 O | SMILES: | O=C(Cc1ccc(cc1)N(C)C)N1CCN(CC1)c1ccc(Cl)nn1 | InChi: | InChI=1S/C18H22ClN5O/c1-22(2)15-5-3-14(4-6-15)13-18(25)24-11-9-23(10-12-24)17-8-7-16(19)20-21-17/h3-8H,9-13H2,1-2H3 | Definition date: | 2022-03-22 | Last modified: | 2023-03-24 | Release date: | 2023-03-29 | Identifier: | 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethan-1-one |
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| N0I | Name: | N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)-N-methylmethanesulfonamide | Formula: | C18 H22 Cl N5 O3 S | SMILES: | O=C(Cc1ccc(cc1)N(C)S(C)(=O)=O)N1CCN(CC1)c1ccc(Cl)nn1 | InChi: | InChI=1S/C18H22ClN5O3S/c1-22(28(2,26)27)15-5-3-14(4-6-15)13-18(25)24-11-9-23(10-12-24)17-8-7-16(19)20-21-17/h3-8H,9-13H2,1-2H3 | Definition date: | 2022-03-22 | Last modified: | 2023-03-24 | Release date: | 2023-03-29 | Identifier: | N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)-N-methylmethanesulfonamide |
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| N0R | Name: | N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)-2-hydroxyacetamide | Formula: | C18 H20 Cl N5 O3 | SMILES: | O=C(Cc1ccc(NC(=O)CO)cc1)N1CCN(CC1)c1ccc(Cl)nn1 | InChi: | InChI=1S/C18H20ClN5O3/c19-15-5-6-16(22-21-15)23-7-9-24(10-8-23)18(27)11-13-1-3-14(4-2-13)20-17(26)12-25/h1-6,25H,7-12H2,(H,20,26) | Definition date: | 2022-03-22 | Last modified: | 2023-03-24 | Release date: | 2023-03-29 | Identifier: | N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)-2-hydroxyacetamide |
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| N1F | Name: | N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)acetamide | Formula: | C18 H20 Cl N5 O2 | SMILES: | O=C(Cc1ccc(NC(C)=O)cc1)N1CCN(CC1)c1ccc(Cl)nn1 | InChi: | InChI=1S/C18H20ClN5O2/c1-13(25)20-15-4-2-14(3-5-15)12-18(26)24-10-8-23(9-11-24)17-7-6-16(19)21-22-17/h2-7H,8-12H2,1H3,(H,20,25) | Definition date: | 2022-03-22 | Last modified: | 2023-03-24 | Release date: | 2023-03-29 | Identifier: | N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)acetamide |
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| OJI | Name: | (2R,3R,4S,5R)-2-(2-azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol | Formula: | C10 H13 N5 O4 | SMILES: | Nc1ncc2ncn([CH]3O[CH](CO)[CH](O)[CH]3O)c2n1 | InChi: | InChI=1S/C10H13N5O4/c11-10-12-1-4-8(14-10)15(3-13-4)9-7(18)6(17)5(2-16)19-9/h1,3,5-7,9,16-18H,2H2,(H2,11,12,14)/t5-,6-,7-,9-/m1/s1 | Definition date: | 2023-02-07 | Last modified: | 2023-03-24 | Release date: | 2023-03-29 | Identifier: | (2~{R},3~{R},4~{S},5~{R})-2-(2-azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol |
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| OQ3 | Name: | 3-bromanyl-5-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide | Formula: | C11 H12 Br N O2 S | SMILES: | CN(CCS)C(=O)c1cc(Br)cc(C=O)c1 | InChi: | InChI=1S/C11H12BrNO2S/c1-13(2-3-16)11(15)9-4-8(7-14)5-10(12)6-9/h4-7,16H,2-3H2,1H3 | Definition date: | 2022-09-16 | Last modified: | 2023-03-24 | Release date: | 2023-03-29 | Identifier: | 3-bromanyl-5-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide |
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| OQ9 | Name: | 4-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide | Formula: | C11 H13 N O2 S | SMILES: | CN(CCS)C(=O)c1ccc(C=O)cc1 | InChi: | InChI=1S/C11H13NO2S/c1-12(6-7-15)11(14)10-4-2-9(8-13)3-5-10/h2-5,8,15H,6-7H2,1H3 | Definition date: | 2022-09-16 | Last modified: | 2023-03-24 | Release date: | 2023-03-29 | Identifier: | 4-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide |
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| OYI | Name: | 3-fluoranyl-4-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide | Formula: | C11 H12 F N O2 S | SMILES: | CN(CCS)C(=O)c1ccc(C=O)c(F)c1 | InChi: | InChI=1S/C11H12FNO2S/c1-13(4-5-16)11(15)8-2-3-9(7-14)10(12)6-8/h2-3,6-7,16H,4-5H2,1H3 | Definition date: | 2022-09-28 | Last modified: | 2023-03-24 | Release date: | 2023-03-29 | Identifier: | 3-fluoranyl-4-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide |
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| P2V | Name: | ~{N}-[(2-phenylphenyl)methyl]-5-piperidin-4-ylsulfanyl-3-propan-2-yl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine | Formula: | C26 H30 N6 S | SMILES: | CC(C)c1[nH]nc2c(NCc3ccccc3c4ccccc4)nc(SC5CCNCC5)nc12 | InChi: | InChI=1S/C26H30N6S/c1-17(2)22-23-24(32-31-22)25(30-26(29-23)33-20-12-14-27-15-13-20)28-16-19-10-6-7-11-21(19)18-8-4-3-5-9-18/h3-11,17,20,27H,12-16H2,1-2H3,(H,31,32)(H,28,29,30) | Definition date: | 2022-09-29 | Last modified: | 2023-03-24 | Release date: | 2023-03-29 | Identifier: | ~{N}-[(2-phenylphenyl)methyl]-5-piperidin-4-ylsulfanyl-3-propan-2-yl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine |
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| P5L | Name: | (1S,4R,5S,6R,7S,9S,10S,11S,13S,14R)-9-[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]-14-(hexadecanoyloxy)-5,6,13-trihydroxy-8,16-dioxa-2,11-diazatricyclo[9.3.1.1~4,7~]hexadecane-10-carboxylic acid | Formula: | C37 H60 N4 O14 | SMILES: | O=C1C=CN(C(=O)N1)C1OC(C2OC3OC(CNC4CN(CC(O)C4OC(=O)CCCCCCCCCCCCCCC)C2C(=O)O)C(O)C3O)C(O)C1O | InChi: | InChI=1S/C37H60N4O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(44)53-31-21-19-40(20-22(31)42)26(35(49)50)32(55-36-30(48)27(45)23(52-36)18-38-21)33-28(46)29(47)34(54-33)41-17-16-24(43)39-37(41)51/h16-17,21-23,26-34,36,38,42,45-48H,2-15,18-20H2,1H3,(H,49,50)(H,39,43,51)/t21-,22-,23+,26-,27+,28-,29+,30+,31+,32-,33-,34+,36-/m0/s1 | Synonyms: | sphaerimicin analogue | Definition date: | 2022-05-25 | Last modified: | 2023-03-24 | Release date: | 2023-03-29 | Identifier: | (1S,4R,5S,6R,7S,9S,10S,11S,13S,14R)-9-[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]-14-(hexadecanoyloxy)-5,6,13-trihydroxy-8,16-dioxa-2,11-diazatricyclo[9.3.1.1~4,7~]hexadecane-10-carboxylic acid |
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| BZV | Name: | tetracosanoic acid | Formula: | C24 H48 O2 | SMILES: | CCCCCCCCCCCCCCCCCCCCCCCC(O)=O | InChi: | InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26) | Synonyms: | lignoceric acid | Definition date: | 2022-04-01 | Last modified: | 2023-03-24 | Release date: | 2023-03-29 | Identifier: | tetracosanoic acid |
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| O6F | Name: | N-tert-butyl-N-ethyl-8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide | Formula: | C26 H33 N3 O3 S | SMILES: | CCN(C(=O)c1nc(c2sccc2)c3n1CCc4cc(OC)c(OC(C)C)cc34)C(C)(C)C | InChi: | InChI=1S/C26H33N3O3S/c1-8-29(26(4,5)6)25(30)24-27-22(21-10-9-13-33-21)23-18-15-20(32-16(2)3)19(31-7)14-17(18)11-12-28(23)24/h9-10,13-16H,8,11-12H2,1-7H3 | Definition date: | 2023-01-25 | Last modified: | 2023-03-24 | Release date: | 2023-03-29 | Identifier: | ~{N}-~{tert}-butyl-~{N}-ethyl-8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide |
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| O93 | Name: | 2-[(1~{R},3~{R},4~{S})-3-azanyl-3-carboxy-4-[(dimethylamino)methyl]cyclohexyl]ethyl-$l^{3}-oxidanyl-bis(oxidanyl)boron | Formula: | C12 H27 B N2 O5 | SMILES: | CN(C)C[CH]1CC[CH](CC[B](O)(O)[OH2+])C[C]1(N)C(O)=O | InChi: | InChI=1S/C12H27BN2O5/c1-15(2)8-10-4-3-9(5-6-13(18,19)20)7-12(10,14)11(16)17/h9-10,18-19H,3-8,14,20H2,1-2H3,(H,16,17)/q+1/t9-,10-,12+/m0/s1 | Definition date: | 2022-08-30 | Last modified: | 2023-03-24 | Release date: | 2023-03-29 | Identifier: | 2-[(1~{R},3~{R},4~{S})-3-azanyl-3-carboxy-4-[(dimethylamino)methyl]cyclohexyl]ethyl-oxidaniumyl-bis(oxidanyl)boron |
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