 | | A1EKY | | Name: | 3-(4-phenoxyphenyl)-1-piperidin-4-yl-pyrazolo[3,4-d]pyrimidin-4-amine | | Formula: | C22 H22 N6 O | | SMILES: | Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)C5CCNCC5 | | InChi: | InChI=1S/C22H22N6O/c23-21-19-20(15-6-8-18(9-7-15)29-17-4-2-1-3-5-17)27-28(22(19)26-14-25-21)16-10-12-24-13-11-16/h1-9,14,16,24H,10-13H2,(H2,23,25,26) | | Synonyms: | N-piperidine Ibrutinib | | Definition date: | 2025-01-29 | | Last modified: | 2025-05-02 | | Release date: | 2025-05-07 | | Identifier: | 3-(4-phenoxyphenyl)-1-piperidin-4-yl-pyrazolo[3,4-d]pyrimidin-4-amine |
|
 | | A1I41 | | Name: | ~{N}-(cyclohexylmethyl)-4-(4-fluoranyl-2-methylsulfanyl-phenyl)-2-methylsulfonyl-benzamide | | Formula: | C22 H26 F N O3 S2 | | SMILES: | CSc1cc(F)ccc1c2ccc(C(=O)NCC3CCCCC3)c(c2)[S](C)(=O)=O | | InChi: | InChI=1S/C22H26FNO3S2/c1-28-20-13-17(23)9-11-18(20)16-8-10-19(21(12-16)29(2,26)27)22(25)24-14-15-6-4-3-5-7-15/h8-13,15H,3-7,14H2,1-2H3,(H,24,25) | | Definition date: | 2025-03-03 | | Last modified: | 2025-03-07 | | Release date: | 2025-03-12 | | Identifier: | ~{N}-(cyclohexylmethyl)-4-(4-fluoranyl-2-methylsulfanyl-phenyl)-2-methylsulfonyl-benzamide |
|
 | | NEP | | Name: | N1-PHOSPHONOHISTIDINE | | Formula: | C6 H10 N3 O5 P | | SMILES: | O=P(O)(O)n1cc(nc1)CC(C(=O)O)N | | InChi: | InChI=1S/C6H10N3O5P/c7-5(6(10)11)1-4-2-9(3-8-4)15(12,13)14/h2-3,5H,1,7H2,(H,10,11)(H2,12,13,14)/t5-/m0/s1 | | Definition date: | 1999-07-26 | | Last modified: | 2024-09-27 | | Identifier: | 1-phosphono-L-histidine |
|
 | | P2D | | Name: | pentane-2,4-dione | | Formula: | C5 H8 O2 | | SMILES: | O=C(C)CC(=O)C | | InChi: | InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3 | | Definition date: | 2013-11-27 | | Last modified: | 2024-09-27 | | Release date: | 2014-09-24 | | Identifier: | pentane-2,4-dione |
|
 | | A1HZ2 | | Name: | (5~{S})-3-(2,3,4-trimethoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione | | Formula: | C16 H18 N2 O6 | | SMILES: | COc1ccc(C2=NO[C]3(CCC(=O)NC3=O)C2)c(OC)c1OC | | InChi: | InChI=1S/C16H18N2O6/c1-21-11-5-4-9(13(22-2)14(11)23-3)10-8-16(24-18-10)7-6-12(19)17-15(16)20/h4-5H,6-8H2,1-3H3,(H,17,19,20)/t16-/m0/s1 | | Definition date: | 2023-12-12 | | Last modified: | 2024-04-05 | | Release date: | 2024-04-10 | | Identifier: | (5~{S})-3-(2,3,4-trimethoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione |
|
 | | KNF | | Name: | Olorinab | | Formula: | C18 H23 N5 O3 | | SMILES: | CC(C)(C)[CH](CO)NC(=O)c1nn(c2c[n+]([O-])ccn2)c3[CH]4C[CH]4Cc13 | | InChi: | InChI=1S/C18H23N5O3/c1-18(2,3)13(9-24)20-17(25)15-12-7-10-6-11(10)16(12)23(21-15)14-8-22(26)5-4-19-14/h4-5,8,10-11,13,24H,6-7,9H2,1-3H3,(H,20,25)/t10-,11-,13+/m0/s1 | | Synonyms: | (2~{S},4~{S})-~{N}-[(2~{S})-3,3-dimethyl-1-oxidanyl-butan-2-yl]-9-(4-oxidanylpyrazin-2-yl)-8,9-diazatricyclo[4.3.0.0^{2,4}]nona-1(6),7-diene-7-carboxamide | | Definition date: | 2022-10-03 | | Last modified: | 2023-09-15 | | Release date: | 2023-05-10 | | Identifier: | (2~{S},4~{S})-~{N}-[(2~{S})-3,3-dimethyl-1-oxidanyl-butan-2-yl]-9-(4-oxidanidylpyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.0^{2,4}]nona-1(6),7-diene-7-carboxamide |
|
 | | IEI | | Name: | (2~{S},4~{R})-~{N}-[[2-[3-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide | | Formula: | C53 H62 Br F N8 O6 S | | SMILES: | Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)C4(F)CC4)C(C)(C)C)c(OCCCN5CCC(CC5)c6ccc7N8c9cccc(Br)c9C(=O)N=C8N(C%10CCCC%10)c7c6)c2 | | InChi: | InChI=1S/C53H62BrFN8O6S/c1-31-45(70-30-57-31)34-13-14-35(28-56-47(65)42-27-37(64)29-61(42)49(67)46(52(2,3)4)58-50(68)53(55)19-20-53)43(26-34)69-24-8-21-60-22-17-32(18-23-60)33-15-16-39-41(25-33)62(36-9-5-6-10-36)51-59-48(66)44-38(54)11-7-12-40(44)63(39)51/h7,11-16,25-26,30,32,36-37,42,46,64H,5-6,8-10,17-24,27-29H2,1-4H3,(H,56,65)(H,58,68)/t37-,42+,46-/m1/s1 | | Synonyms: | (2S,4R)-N-(2-(3-(4-(4-bromo-7-cyclopentyl-5-oxo-5,7-dihydrobenzo[4,5]imidazo[1,2-a]quinazolin-9- yl)piperidin-1-yl)propoxy)-4-(4-methylthiazol-5-yl)benzyl)-1-((S)-2-(1-fluorocyclopropane-1- carboxamido)-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide | | Definition date: | 2022-03-14 | | Last modified: | 2022-09-02 | | Release date: | 2022-09-07 | | Identifier: | (2~{S},4~{R})-~{N}-[[2-[3-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
|
 | | QH8 | | Name: | 1-[3-[(4-butylphenyl)sulfonyl-(2-hydroxy-2-oxoethyl)amino]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid | | Formula: | C25 H27 N3 O6 S | | SMILES: | CCCCc1ccc(cc1)[S](=O)(=O)N(CC(O)=O)c2cccc(c2)n3ncc(C(O)=O)c3C4CC4 | | InChi: | InChI=1S/C25H27N3O6S/c1-2-3-5-17-8-12-21(13-9-17)35(33,34)27(16-23(29)30)19-6-4-7-20(14-19)28-24(18-10-11-18)22(15-26-28)25(31)32/h4,6-9,12-15,18H,2-3,5,10-11,16H2,1H3,(H,29,30)(H,31,32) | | Definition date: | 2020-06-17 | | Last modified: | 2021-04-09 | | Release date: | 2021-04-14 | | Identifier: | 1-[3-[(4-butylphenyl)sulfonyl-(2-hydroxy-2-oxoethyl)amino]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid |
|
 | | CAX | | Name: | (2S,4S)-4-(2,2-DIHYDROXYETHYL)-2,3,3-TRIMETHYLCYCLOPENTANONE | | Formula: | C10 H18 O3 | | SMILES: | O=C1C(C)C(C)(C)C(CC(O)O)C1 | | InChi: | InChI=1S/C10H18O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7,9,12-13H,4-5H2,1-3H3/t6-,7+/m1/s1 | | Synonyms: | (2S,4S)-ALPHA-CAMPHOLINIC ACID | | Definition date: | 2004-04-22 | | Last modified: | 2021-03-13 | | Identifier: | (2S,4R)-4-(2,2-dihydroxyethyl)-2,3,3-trimethylcyclopentanone |
|
 | | QZM | | Name: | 2-[2-[(cyclohexylmethyl-$l^{3}-oxidanyl)carbonylamino]propan-2-yl]-~{N}-[2-(5-methoxy-4-oxidanyl-cyclohexa-1,3,5-trien-1-yl)ethyl]-5-oxidanyl-6-oxidanylidene-pyrimidine-4-carboxamide | | Formula: | C25 H28 N4 O7 | | SMILES: | c1(ccc(cc1OC)CCNC(=O)C3=C(C(=O)NC(C(C)(C)NC(=O)OCc2ccccc2)=N3)O)O | | InChi: | InChI=1S/C25H28N4O7/c1-25(2,29-24(34)36-14-16-7-5-4-6-8-16)23-27-19(20(31)22(33)28-23)21(32)26-12-11-15-9-10-17(30)18(13-15)35-3/h4-10,13,30-31H,11-12,14H2,1-3H3,(H,26,32)(H,29,34)(H,27,28,33) | | Synonyms: | SJ000986192 | | Definition date: | 2020-01-17 | | Last modified: | 2021-03-01 | | Release date: | 2021-02-10 | | Identifier: | benzyl [2-(5-hydroxy-4-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamoyl}-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl]carbamate |
|
 | | AV1 | | Name: | [(2R,3S,4R,5R)-5-(6-amino-8-bromo-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate | | Formula: | C15 H22 Br N5 O13 P2 | | SMILES: | O=P(O)(OCC1OCC(O)C1O)OP(=O)(O)OCC4OC(n3c(Br)nc2c(ncnc23)N)C(O)C4O | | InChi: | InChI=1S/C15H22BrN5O13P2/c16-15-20-8-12(17)18-4-19-13(8)21(15)14-11(25)10(24)7(33-14)3-32-36(28,29)34-35(26,27)31-2-6-9(23)5(22)1-30-6/h4-7,9-11,14,22-25H,1-3H2,(H,26,27)(H,28,29)(H2,17,18,19)/p-2/t5-,6+,7+,9-,10+,11+,14+/m0/s1 | | Synonyms: | 8-BROMOADENOSINE-5'-O-DIPHOSPHORIBOSE | | Definition date: | 2011-09-07 | | Last modified: | 2021-03-01 | | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-8-bromo-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
|
 | | PKE | | Name: | ~{N}-methyl-~{N}-[3-[[[2-[(2-oxidanylidene-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamide | | Formula: | C20 H21 N7 O3 S | | SMILES: | CN(c1ncccc1CNc2ccnc(Nc3ccc4NC(=O)Cc4c3)n2)[S](C)(=O)=O | | InChi: | InChI=1S/C20H21N7O3S/c1-27(31(2,29)30)19-13(4-3-8-21-19)12-23-17-7-9-22-20(26-17)24-15-5-6-16-14(10-15)11-18(28)25-16/h3-10H,11-12H2,1-2H3,(H,25,28)(H2,22,23,24,26) | | Definition date: | 2020-04-24 | | Last modified: | 2021-02-05 | | Release date: | 2021-02-10 | | Identifier: | ~{N}-methyl-~{N}-[3-[[[2-[(2-oxidanylidene-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamide |
|
 | | N0H | | Name: | ~{N}-(2-hydroxyphenyl)-2-phenoxy-ethanamide | | Formula: | C14 H13 N O3 | | SMILES: | Oc1ccccc1NC(=O)COc2ccccc2 | | InChi: | InChI=1S/C14H13NO3/c16-13-9-5-4-8-12(13)15-14(17)10-18-11-6-2-1-3-7-11/h1-9,16H,10H2,(H,15,17) | | Definition date: | 2019-11-04 | | Last modified: | 2020-08-14 | | Release date: | 2020-08-19 | | Identifier: | ~{N}-(2-hydroxyphenyl)-2-phenoxy-ethanamide |
|
 | | 557 | | Name: | N-[(2S)-2-{4-[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}propyl]propane-2-sulfonamide | | Formula: | C17 H22 F3 N3 O3 S | | SMILES: | O=S(=O)(NCC(c1ccc(cc1)n2nc(c(c2)CO)C(F)(F)F)C)C(C)C | | InChi: | InChI=1S/C17H22F3N3O3S/c1-11(2)27(25,26)21-8-12(3)13-4-6-15(7-5-13)23-9-14(10-24)16(22-23)17(18,19)20/h4-7,9,11-12,21,24H,8,10H2,1-3H3/t12-/m1/s1 | | Synonyms: | (R)-N-(2-(4-(4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)propyl)propane-2-sulfonamide | | Definition date: | 2010-11-23 | | Last modified: | 2020-06-17 | | Identifier: | N-[(2S)-2-{4-[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}propyl]propane-2-sulfonamide |
|
 | | ODK | | Name: | 3-pyridin-2-yl-1H-pyrazole-5-carboxylic acid | | Formula: | C9 H7 N3 O2 | | SMILES: | O=C(O)c1cc(nn1)c2ncccc2 | | InChi: | InChI=1S/C9H7N3O2/c13-9(14)8-5-7(11-12-8)6-3-1-2-4-10-6/h1-5H,(H,11,12)(H,13,14) | | Synonyms: | 5-Pyridin-2-yl-2H-pyrazole-3-carboxylic acid | | Definition date: | 2010-08-12 | | Last modified: | 2020-06-17 | | Identifier: | 3-(pyridin-2-yl)-1H-pyrazole-5-carboxylic acid |
|
 | | J4E | | Name: | (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol | | Formula: | C21 H22 F N3 O4 S | | SMILES: | Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4ccc(F)cc4)cc1 | | InChi: | InChI=1S/C21H22FN3O4S/c1-12-2-8-15(9-3-12)30-21-20(28)18(19(27)17(11-26)29-21)25-10-16(23-24-25)13-4-6-14(22)7-5-13/h2-10,17-21,26-28H,11H2,1H3/t17-,18+,19+,20-,21+/m1/s1 | | Definition date: | 2019-02-01 | | Last modified: | 2019-07-05 | | Release date: | 2019-07-10 | | Identifier: | (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol |
|
 | | E8Z | | Name: | ~{N}-(3,4-dimethylphenyl)-4-oxidanylidene-chromene-3-carboxamide | | Formula: | C18 H15 N O3 | | SMILES: | Cc1ccc(NC(=O)C2=COc3ccccc3C2=O)cc1C | | InChi: | InChI=1S/C18H15NO3/c1-11-7-8-13(9-12(11)2)19-18(21)15-10-22-16-6-4-3-5-14(16)17(15)20/h3-10H,1-2H3,(H,19,21) | | Definition date: | 2018-03-05 | | Last modified: | 2018-04-20 | | Release date: | 2018-04-25 | | Identifier: | ~{N}-(3,4-dimethylphenyl)-4-oxidanylidene-chromene-3-carboxamide |
|
 | | 7A4 | | Name: | [(1Z)-5-fluoro-2-methyl-1-{[4-(propan-2-yl)phenyl]methylidene}-1H-inden-3-yl]acetic acid | | Formula: | C22 H21 F O2 | | SMILES: | c3(ccc(/C=C2/C(C)=C(CC(O)=O)c1cc(ccc12)F)cc3)C(C)C | | InChi: | InChI=1S/C22H21FO2/c1-13(2)16-6-4-15(5-7-16)10-19-14(3)20(12-22(24)25)21-11-17(23)8-9-18(19)21/h4-11,13H,12H2,1-3H3,(H,24,25)/b19-10- | | Definition date: | 2016-09-20 | | Last modified: | 2017-08-04 | | Release date: | 2017-08-09 | | Identifier: | [(1Z)-5-fluoro-2-methyl-1-{[4-(propan-2-yl)phenyl]methylidene}-1H-inden-3-yl]acetic acid |
|
 | | 6X8 | | Name: | 2-iodanylphenol | | Formula: | C6 H5 I O | | SMILES: | Oc1ccccc1I | | InChi: | InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H | | Definition date: | 2016-07-12 | | Last modified: | 2017-02-10 | | Release date: | 2017-02-15 | | Identifier: | 2-iodanylphenol |
|
 | | WNN | | Name: | 4-oxo-N-{3-[2-(1H-1,2,4-triazol-3-ylsulfanyl)ethoxy]benzyl}-3,4-dihydroquinazoline-2-carboxamide | | Formula: | C20 H18 N6 O3 S | | SMILES: | O=C1c4ccccc4N=C(N1)C(=O)NCc3cc(OCCSc2ncnn2)ccc3 | | InChi: | InChI=1S/C20H18N6O3S/c27-18-15-6-1-2-7-16(15)24-17(25-18)19(28)21-11-13-4-3-5-14(10-13)29-8-9-30-20-22-12-23-26-20/h1-7,10,12H,8-9,11H2,(H,21,28)(H,22,23,26)(H,24,25,27) | | Definition date: | 2013-01-22 | | Last modified: | 2017-01-13 | | Release date: | 2017-01-18 | | Identifier: | 4-oxo-N-{3-[2-(1H-1,2,4-triazol-3-ylsulfanyl)ethoxy]benzyl}-3,4-dihydroquinazoline-2-carboxamide |
|
 | | 5F6 | | Name: | (2,6-dichlorophenyl)(quinolin-6-yl)methanone | | Formula: | C16 H9 Cl2 N O | | SMILES: | c1(cccc(c1C(c2ccc3c(c2)cccn3)=O)Cl)Cl | | InChi: | InChI=1S/C16H9Cl2NO/c17-12-4-1-5-13(18)15(12)16(20)11-6-7-14-10(9-11)3-2-8-19-14/h1-9H | | Definition date: | 2015-09-18 | | Last modified: | 2016-06-10 | | Release date: | 2016-06-15 | | Identifier: | (2,6-dichlorophenyl)(quinolin-6-yl)methanone |
|
 | | UWB | | Name: | 3-(7-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine | | Formula: | C23 H26 N6 O | | SMILES: | n1c(c2c(nc1)n(nc2c4cc3cc(OCC)ccc3cc4)CC5CCNCC5)N | | InChi: | InChI=1S/C23H26N6O/c1-2-30-19-6-5-16-3-4-17(11-18(16)12-19)21-20-22(24)26-14-27-23(20)29(28-21)13-15-7-9-25-10-8-15/h3-6,11-12,14-15,25H,2,7-10,13H2,1H3,(H2,24,26,27) | | Definition date: | 2014-09-22 | | Last modified: | 2014-10-10 | | Release date: | 2014-10-15 | | Identifier: | 3-(7-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
|
 | | 2J9 | | Name: | 4-cyclopropyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide | | Formula: | C10 H11 F N2 O2 S | | SMILES: | Fc1ccc2c(c1)S(=O)(=O)NCN2C3CC3 | | InChi: | InChI=1S/C10H11FN2O2S/c11-7-1-4-9-10(5-7)16(14,15)12-6-13(9)8-2-3-8/h1,4-5,8,12H,2-3,6H2 | | Definition date: | 2013-10-28 | | Last modified: | 2013-11-15 | | Release date: | 2013-11-20 | | Identifier: | 4-cyclopropyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide |
|
 | | 8AW | | Name: | 1,3-thiazol-5-ylmethyl [(2R,5R)-5-{[(2S)-2-methylbutanoyl]amino}-1,6-diphenylhexan-2-yl]carbamate | | Formula: | C28 H35 N3 O3 S | | SMILES: | O=C(OCc1scnc1)NC(Cc2ccccc2)CCC(NC(=O)C(C)CC)Cc3ccccc3 | | InChi: | InChI=1S/C28H35N3O3S/c1-3-21(2)27(32)30-24(16-22-10-6-4-7-11-22)14-15-25(17-23-12-8-5-9-13-23)31-28(33)34-19-26-18-29-20-35-26/h4-13,18,20-21,24-25H,3,14-17,19H2,1-2H3,(H,30,32)(H,31,33)/t21-,24+,25+/m0/s1 | | Definition date: | 2013-05-06 | | Last modified: | 2013-06-14 | | Release date: | 2013-06-19 | | Identifier: | 1,3-thiazol-5-ylmethyl [(2R,5R)-5-{[(2S)-2-methylbutanoyl]amino}-1,6-diphenylhexan-2-yl]carbamate |
|
 | | TBP | | Name: | 2,4,6-TRIBROMOPHENOL | | Formula: | C6 H3 Br3 O | | SMILES: | Brc1cc(Br)cc(Br)c1O | | InChi: | InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H | | Definition date: | 2000-07-24 | | Last modified: | 2011-06-04 | | Identifier: | 2,4,6-tribromophenol |
|
