 | | JV3 | | Name: | methyl 3-pyridin-4-ylbenzoate | | Formula: | C13 H11 N O2 | | SMILES: | COC(=O)c1cccc(c1)c2ccncc2 | | InChi: | InChI=1S/C13H11NO2/c1-16-13(15)12-4-2-3-11(9-12)10-5-7-14-8-6-10/h2-9H,1H3 | | Definition date: | 2022-05-09 | | Last modified: | 2023-03-31 | | Release date: | 2023-04-05 | | Identifier: | methyl 3-pyridin-4-ylbenzoate |
|
 | | KB9 | | Name: | 1-[1-(2-piperidin-4-ylethyl)-5-pyridin-4-yl-indol-2-yl]butan-1-one | | Formula: | C24 H29 N3 O | | SMILES: | CCCC(=O)c1cc2cc(ccc2n1CCC3CCNCC3)c4ccncc4 | | InChi: | InChI=1S/C24H29N3O/c1-2-3-24(28)23-17-21-16-20(19-8-13-26-14-9-19)4-5-22(21)27(23)15-10-18-6-11-25-12-7-18/h4-5,8-9,13-14,16-18,25H,2-3,6-7,10-12,15H2,1H3 | | Definition date: | 2022-05-23 | | Last modified: | 2023-03-31 | | Release date: | 2023-04-05 | | Identifier: | 1-[1-(2-piperidin-4-ylethyl)-5-pyridin-4-yl-indol-2-yl]butan-1-one |
|
 | | N6I | | Name: | (3M)-4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[4-methyl-6-(morpholin-4-yl)-1H-benzimidazol-2-yl]pyridin-2(1H)-one | | Formula: | C25 H26 Cl N5 O3 | | SMILES: | Clc1cccc(c1)C(O)CNC=1C=CNC(=O)C=1c1nc2c(cc(cc2C)N2CCOCC2)[NH]1 | | InChi: | InChI=1S/C25H26ClN5O3/c1-15-11-18(31-7-9-34-10-8-31)13-20-23(15)30-24(29-20)22-19(5-6-27-25(22)33)28-14-21(32)16-3-2-4-17(26)12-16/h2-6,11-13,21,32H,7-10,14H2,1H3,(H,29,30)(H2,27,28,33)/t21-/m1/s1 | | Definition date: | 2022-03-24 | | Last modified: | 2023-03-31 | | Release date: | 2023-04-05 | | Identifier: | (3M)-4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[4-methyl-6-(morpholin-4-yl)-1H-benzimidazol-2-yl]pyridin-2(1H)-one |
|
 | | NDK | | Name: | 6-(4-{[5-fluoro-6-(propan-2-yl)pyridin-3-yl]acetyl}piperazin-1-yl)pyridazine-3-carbonitrile | | Formula: | C19 H21 F N6 O | | SMILES: | O=C(Cc1cc(F)c(nc1)C(C)C)N1CCN(CC1)c1ccc(C#N)nn1 | | InChi: | InChI=1S/C19H21FN6O/c1-13(2)19-16(20)9-14(12-22-19)10-18(27)26-7-5-25(6-8-26)17-4-3-15(11-21)23-24-17/h3-4,9,12-13H,5-8,10H2,1-2H3 | | Definition date: | 2022-04-01 | | Last modified: | 2023-03-31 | | Release date: | 2023-04-05 | | Identifier: | 6-(4-{[5-fluoro-6-(propan-2-yl)pyridin-3-yl]acetyl}piperazin-1-yl)pyridazine-3-carbonitrile |
|
 | | EIL | | Name: | [6-methyl-4-[[(5-methyl-2-oxidanylidene-furan-3-ylidene)amino]methyl]-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate | | Formula: | C13 H15 N2 O7 P | | SMILES: | CC1=CC(=NCc2c(O)c(C)ncc2CO[P](O)(O)=O)C(=O)O1 | | InChi: | InChI=1S/C13H15N2O7P/c1-7-3-11(13(17)22-7)15-5-10-9(6-21-23(18,19)20)4-14-8(2)12(10)16/h3-4,16H,5-6H2,1-2H3,(H2,18,19,20)/b15-11+ | | Definition date: | 2022-04-19 | | Last modified: | 2023-03-31 | | Release date: | 2023-04-05 | | Identifier: | [6-methyl-4-[[(5-methyl-2-oxidanylidene-furan-3-ylidene)amino]methyl]-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate |
|
 | | OHF | | Name: | 2-hydroxy-6-({(3S)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl}methoxy)benzaldehyde | | Formula: | C20 H22 N2 O6 | | SMILES: | O=C(N1CCOCC1COc1cccc(O)c1C=O)c1cccnc1CCO | | InChi: | InChI=1S/C20H22N2O6/c23-9-6-17-15(3-2-7-21-17)20(26)22-8-10-27-12-14(22)13-28-19-5-1-4-18(25)16(19)11-24/h1-5,7,11,14,23,25H,6,8-10,12-13H2/t14-/m0/s1 | | Definition date: | 2022-05-02 | | Last modified: | 2023-03-31 | | Release date: | 2023-04-05 | | Identifier: | 2-hydroxy-6-({(3S)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl}methoxy)benzaldehyde |
|
 | | OW6 | | Name: | 6-[(E)-2-(4-chlorophenyl)ethenyl]-2-{[(2R)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}quinoline-4-carboxylic acid | | Formula: | C29 H23 Cl N2 O6 | | SMILES: | O=C(OC)C(Cc1ccc(O)cc1)NC(=O)c1cc(c2cc(ccc2n1)/C=C/c1ccc(Cl)cc1)C(=O)O | | InChi: | InChI=1S/C29H23ClN2O6/c1-38-29(37)26(15-19-6-11-21(33)12-7-19)32-27(34)25-16-23(28(35)36)22-14-18(8-13-24(22)31-25)3-2-17-4-9-20(30)10-5-17/h2-14,16,26,33H,15H2,1H3,(H,32,34)(H,35,36)/b3-2+/t26-/m1/s1 | | Definition date: | 2022-05-18 | | Last modified: | 2023-03-31 | | Release date: | 2023-04-05 | | Identifier: | 6-[(E)-2-(4-chlorophenyl)ethenyl]-2-{[(2R)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}quinoline-4-carboxylic acid |
|
 | | OZ0 | | Name: | 3-({[(1S)-1-boronopropyl]sulfamoyl}methyl)benzoic acid | | Formula: | C11 H16 B N O6 S | | SMILES: | O=S(=O)(Cc1cccc(c1)C(=O)O)NC(CC)B(O)O | | InChi: | InChI=1S/C11H16BNO6S/c1-2-10(12(16)17)13-20(18,19)7-8-4-3-5-9(6-8)11(14)15/h3-6,10,13,16-17H,2,7H2,1H3,(H,14,15)/t10-/m1/s1 | | Definition date: | 2022-05-19 | | Last modified: | 2023-03-31 | | Release date: | 2023-04-05 | | Identifier: | 3-({[(1S)-1-boronopropyl]sulfamoyl}methyl)benzoic acid |
|
 | | OZ9 | | Name: | 3-({[(1R)-1-boronopropyl]sulfamoyl}methyl)benzoic acid | | Formula: | C11 H16 B N O6 S | | SMILES: | O=S(=O)(Cc1cccc(c1)C(=O)O)NC(CC)B(O)O | | InChi: | InChI=1S/C11H16BNO6S/c1-2-10(12(16)17)13-20(18,19)7-8-4-3-5-9(6-8)11(14)15/h3-6,10,13,16-17H,2,7H2,1H3,(H,14,15)/t10-/m0/s1 | | Definition date: | 2022-05-19 | | Last modified: | 2023-03-31 | | Release date: | 2023-04-05 | | Identifier: | 3-({[(1R)-1-boronopropyl]sulfamoyl}methyl)benzoic acid |
|
 | | OZF | | Name: | 3-[(4S)-4-ethyl-5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl]benzoic acid | | Formula: | C11 H17 B N O9 P S | | SMILES: | O=S(=O)(Cc1cccc(c1)C(=O)O)NC(CC)B(O)OP(=O)(O)O | | InChi: | InChI=1S/C11H17BNO9PS/c1-2-10(12(16)22-23(17,18)19)13-24(20,21)7-8-4-3-5-9(6-8)11(14)15/h3-6,10,13,16H,2,7H2,1H3,(H,14,15)(H2,17,18,19)/t10-/m1/s1 | | Definition date: | 2022-05-19 | | Last modified: | 2023-03-31 | | Release date: | 2023-04-05 | | Identifier: | 3-[(4S)-4-ethyl-5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl]benzoic acid |
|
 | | OZO | | Name: | 3-[(4R)-4-ethyl-5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl]benzoic acid | | Formula: | C11 H17 B N O9 P S | | SMILES: | O=S(=O)(Cc1cccc(c1)C(=O)O)NC(CC)B(O)OP(=O)(O)O | | InChi: | InChI=1S/C11H17BNO9PS/c1-2-10(12(16)22-23(17,18)19)13-24(20,21)7-8-4-3-5-9(6-8)11(14)15/h3-6,10,13,16H,2,7H2,1H3,(H,14,15)(H2,17,18,19)/t10-/m0/s1 | | Definition date: | 2022-05-19 | | Last modified: | 2023-03-31 | | Release date: | 2023-04-05 | | Identifier: | 3-[(4R)-4-ethyl-5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl]benzoic acid |
|
 | | 7ON | | Name: | (3~{S},3~{a}~{S},6~{a}~{R})-2-[(2~{S})-2-cyclohexyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]ethanoyl]-~{N}-[(2~{S})-4-(cyclopentylamino)-3,4-bis(oxidanylidene)-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide | | Formula: | C31 H44 F3 N5 O6 | | SMILES: | FC(F)(F)C(=O)N[CH](C1CCCCC1)C(=O)N2C[CH]3CCC[CH]3[CH]2C(=O)N[CH](C[CH]4CCNC4=O)C(=O)C(=O)NC5CCCC5 | | InChi: | InChI=1S/C31H44F3N5O6/c32-31(33,34)30(45)38-23(17-7-2-1-3-8-17)29(44)39-16-19-9-6-12-21(19)24(39)27(42)37-22(15-18-13-14-35-26(18)41)25(40)28(43)36-20-10-4-5-11-20/h17-24H,1-16H2,(H,35,41)(H,36,43)(H,37,42)(H,38,45)/t18-,19-,21-,22-,23-,24-/m0/s1 | | Definition date: | 2023-03-01 | | Last modified: | 2023-03-31 | | Release date: | 2023-04-05 | | Identifier: | (3~{S},3~{a}~{S},6~{a}~{R})-2-[(2~{S})-2-cyclohexyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]ethanoyl]-~{N}-[(2~{S})-4-(cyclopentylamino)-3,4-bis(oxidanylidene)-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide |
|
 | | 80N | | Name: | (1R,2E,6E,9E)-2,5,5,9-tetramethylcycloundeca-2,6,9-trien-1-ol | | Formula: | C15 H24 O | | SMILES: | CC1=CC[CH](O)C(=CCC(C)(C)C=CC1)C | | InChi: | InChI=1S/C15H24O/c1-12-6-5-10-15(3,4)11-9-13(2)14(16)8-7-12/h5,7,9-10,14,16H,6,8,11H2,1-4H3/b10-5+,12-7+,13-9+/t14-/m1/s1 | | Definition date: | 2022-03-02 | | Last modified: | 2023-03-31 | | Release date: | 2023-04-05 | | Identifier: | (1~{R},2~{E},6~{E},9~{E})-2,5,5,9-tetramethylcycloundeca-2,6,9-trien-1-ol |
|
 | | 813 | | Name: | (1~{S},3~{R},11~{R},13~{S},14~{Z},18~{E})-1,8,14,17,17-pentamethyl-5,13-bis(oxidanyl)-2-oxatricyclo[9.9.0.0^{3,9}]icosa-4,7,9,14,18-pentaen-6-one | | Formula: | C24 H32 O4 | | SMILES: | CC1=CCC(C)(C)C=CC[C]2(C)OC3=C(C[CH]2C[CH]1O)C(=CC(=O)C(=C3)O)C | | InChi: | InChI=1S/C24H32O4/c1-15-7-10-23(3,4)8-6-9-24(5)17(13-19(15)25)12-18-16(2)11-20(26)21(27)14-22(18)28-24/h6-8,11,14,17,19,25H,9-10,12-13H2,1-5H3,(H,26,27)/b8-6+,15-7-/t17-,19-,24-/m0/s1 | | Definition date: | 2022-03-02 | | Last modified: | 2023-03-31 | | Release date: | 2023-04-05 | | Identifier: | (1~{S},11~{S},13~{S},14~{Z},18~{E})-1,8,14,17,17-pentamethyl-5,13-bis(oxidanyl)-2-oxatricyclo[9.9.0.0^{3,9}]icosa-3(9),4,7,14,18-pentaen-6-one |
|
 | | JFC | | Name: | ethyl 1-(2-morpholin-4-ylethyl)-5-pyridin-4-yl-indole-2-carboxylate | | Formula: | C22 H25 N3 O3 | | SMILES: | CCOC(=O)c1cc2cc(ccc2n1CCN3CCOCC3)c4ccncc4 | | InChi: | InChI=1S/C22H25N3O3/c1-2-28-22(26)21-16-19-15-18(17-5-7-23-8-6-17)3-4-20(19)25(21)10-9-24-11-13-27-14-12-24/h3-8,15-16H,2,9-14H2,1H3 | | Definition date: | 2022-04-26 | | Last modified: | 2023-03-31 | | Release date: | 2023-04-05 | | Identifier: | ethyl 1-(2-morpholin-4-ylethyl)-5-pyridin-4-yl-indole-2-carboxylate |
|
 | | JK9 | | Name: | 4-(4-methoxyphenyl)pyridine | | Formula: | C12 H11 N O | | SMILES: | COc1ccc(cc1)c2ccncc2 | | InChi: | InChI=1S/C12H11NO/c1-14-12-4-2-10(3-5-12)11-6-8-13-9-7-11/h2-9H,1H3 | | Definition date: | 2022-05-03 | | Last modified: | 2023-03-31 | | Release date: | 2023-04-05 | | Identifier: | 4-(4-methoxyphenyl)pyridine |
|
 | | QIP | | Name: | 2-[(2~{S})-2-(3-methylsulfanylpropanimidoyl)-2-oxidanyl-4-oxidanylidene-imidazolidin-1-yl]-2-oxidanylidene-ethanamide | | Formula: | C9 H14 N4 O4 S | | SMILES: | CSCCC(=N)[C]1(O)NC(=O)CN1C(=O)C(N)=O | | InChi: | InChI=1S/C9H14N4O4S/c1-18-3-2-5(10)9(17)12-6(14)4-13(9)8(16)7(11)15/h10,17H,2-4H2,1H3,(H2,11,15)(H,12,14)/b10-5-/t9-/m0/s1 | | Synonyms: | CHROMOPHORE (MET-TYR-GLY) | | Definition date: | 2022-11-01 | | Last modified: | 2023-03-31 | | Release date: | 2023-04-05 | | Identifier: | 2-[(2~{S})-2-(3-methylsulfanylpropanimidoyl)-2-oxidanyl-4-oxidanylidene-imidazolidin-1-yl]-2-oxidanylidene-ethanamide |
|
 | | IVG | | Name: | D-Xylose, 4-O-beta-D-xylopyranosyl- | | Formula: | C10 H18 O9 | | SMILES: | OC[CH](O[CH]1OC[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)C=O | | InChi: | InChI=1S/C10H18O9/c11-1-4(13)7(15)6(2-12)19-10-9(17)8(16)5(14)3-18-10/h1,4-10,12-17H,2-3H2/t4-,5+,6+,7+,8-,9+,10-/m0/s1 | | Synonyms: | Xylobiose | | Definition date: | 2022-04-14 | | Last modified: | 2023-03-31 | | Release date: | 2023-04-05 | | Identifier: | (2~{R},3~{R},4~{R})-2,3,5-tris(oxidanyl)-4-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-pentanal |
|
 | | 9JT | | Name: | N-phenyl-2-selanylbenzamide | | Formula: | C13 H11 N O Se | | SMILES: | O=C(Nc1ccccc1)c1ccccc1[SeH] | | InChi: | InChI=1S/C13H11NOSe/c15-13(11-8-4-5-9-12(11)16)14-10-6-2-1-3-7-10/h1-9,16H,(H,14,15) | | Synonyms: | ~{N}-phenyl-2-selanyl-benzamide | | Definition date: | 2017-05-26 | | Last modified: | 2023-03-30 | | Release date: | 2018-06-13 | | Identifier: | N-phenyl-2-selanylbenzamide |
|
 | | ZNX | | Name: | N-(4-methoxyphenyl)-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide | | Formula: | C18 H21 N3 O4 | | SMILES: | Cc1ccc(o1)C(=O)N1CCN(CC1)C(=O)Nc1ccc(OC)cc1 | | InChi: | InChI=1S/C18H21N3O4/c1-13-3-8-16(25-13)17(22)20-9-11-21(12-10-20)18(23)19-14-4-6-15(24-2)7-5-14/h3-8H,9-12H2,1-2H3,(H,19,23) | | Definition date: | 2023-03-17 | | Last modified: | 2023-03-24 | | Release date: | 2023-03-29 | | Identifier: | N-(4-methoxyphenyl)-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide |
|
 | | ZO5 | | Name: | N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(furan-2-carbonyl)piperazine-1-carboxamide | | Formula: | C18 H19 N3 O5 | | SMILES: | O=C(N1CCN(CC1)C(=O)NCc1ccc2OCOc2c1)c1ccco1 | | InChi: | InChI=1S/C18H19N3O5/c22-17(15-2-1-9-24-15)20-5-7-21(8-6-20)18(23)19-11-13-3-4-14-16(10-13)26-12-25-14/h1-4,9-10H,5-8,11-12H2,(H,19,23) | | Definition date: | 2023-03-17 | | Last modified: | 2023-03-24 | | Release date: | 2023-03-29 | | Identifier: | N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(furan-2-carbonyl)piperazine-1-carboxamide |
|
 | | ZOH | | Name: | (2R)-4-(furan-3-carbonyl)-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide | | Formula: | C18 H21 N3 O4 | | SMILES: | O=C(N1CCN(C(=O)Nc2ccc(OC)cc2)C(C)C1)c1ccoc1 | | InChi: | InChI=1S/C18H21N3O4/c1-13-11-20(17(22)14-7-10-25-12-14)8-9-21(13)18(23)19-15-3-5-16(24-2)6-4-15/h3-7,10,12-13H,8-9,11H2,1-2H3,(H,19,23)/t13-/m1/s1 | | Definition date: | 2023-03-17 | | Last modified: | 2023-03-24 | | Release date: | 2023-03-29 | | Identifier: | (2R)-4-(furan-3-carbonyl)-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide |
|
 | | ZOK | | Name: | (2S)-4-(furan-2-carbonyl)-2-methyl-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide | | Formula: | C13 H16 F3 N3 O3 | | SMILES: | O=C(N1CCN(C(=O)NCC(F)(F)F)C(C)C1)c1ccco1 | | InChi: | InChI=1S/C13H16F3N3O3/c1-9-7-18(11(20)10-3-2-6-22-10)4-5-19(9)12(21)17-8-13(14,15)16/h2-3,6,9H,4-5,7-8H2,1H3,(H,17,21)/t9-/m0/s1 | | Definition date: | 2023-03-17 | | Last modified: | 2023-03-24 | | Release date: | 2023-03-29 | | Identifier: | (2S)-4-(furan-2-carbonyl)-2-methyl-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide |
|
 | | ZOU | | Name: | 4-(furan-2-carbonyl)-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide | | Formula: | C18 H21 N3 O4 | | SMILES: | O=C(N1CCN(CC1)C(=O)Nc1cc(C)ccc1OC)c1ccco1 | | InChi: | InChI=1S/C18H21N3O4/c1-13-5-6-15(24-2)14(12-13)19-18(23)21-9-7-20(8-10-21)17(22)16-4-3-11-25-16/h3-6,11-12H,7-10H2,1-2H3,(H,19,23) | | Definition date: | 2023-03-17 | | Last modified: | 2023-03-24 | | Release date: | 2023-03-29 | | Identifier: | 4-(furan-2-carbonyl)-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide |
|
 | | ZP0 | | Name: | N-{[(2S)-5,5-dimethyl-1,4-dioxan-2-yl]methyl}-4-(3-hydroxybenzoyl)piperazine-1-carboxamide | | Formula: | C19 H27 N3 O5 | | SMILES: | Oc1cccc(c1)C(=O)N1CCN(CC1)C(=O)NCC1OCC(C)(C)OC1 | | InChi: | InChI=1S/C19H27N3O5/c1-19(2)13-26-16(12-27-19)11-20-18(25)22-8-6-21(7-9-22)17(24)14-4-3-5-15(23)10-14/h3-5,10,16,23H,6-9,11-13H2,1-2H3,(H,20,25)/t16-/m0/s1 | | Definition date: | 2023-03-17 | | Last modified: | 2023-03-24 | | Release date: | 2023-03-29 | | Identifier: | N-{[(2S)-5,5-dimethyl-1,4-dioxan-2-yl]methyl}-4-(3-hydroxybenzoyl)piperazine-1-carboxamide |
|
