| UPK | Name: | 2-(hydroxymethyl)-5-(2-phenylimidazol-1-yl)phenol | Formula: | C16 H12 N2 O2 | SMILES: | Oc1cc(ccc1C=O)n2ccnc2c3ccccc3 | InChi: | InChI=1S/C16H12N2O2/c19-11-13-6-7-14(10-15(13)20)18-9-8-17-16(18)12-4-2-1-3-5-12/h1-11,20H | Definition date: | 2021-03-04 | Last modified: | 2021-06-11 | Release date: | 2021-06-16 | Identifier: | 2-oxidanyl-4-(2-phenylimidazol-1-yl)benzaldehyde |
|
| UPQ | Name: | 4-(4-methylimidazol-1-yl)benzaldehyde | Formula: | C11 H10 N2 O | SMILES: | Cc1cn(cn1)c2ccc(C=O)cc2 | InChi: | InChI=1S/C11H10N2O/c1-9-6-13(8-12-9)11-4-2-10(7-14)3-5-11/h2-8H,1H3 | Definition date: | 2021-03-04 | Last modified: | 2021-06-11 | Release date: | 2021-06-16 | Identifier: | 4-(4-methylimidazol-1-yl)benzaldehyde |
|
| YSY | Name: | 4-[(4R,5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile | Formula: | C13 H10 F N3 | SMILES: | N#Cc1ccc(C2CCc3cncn32)c(F)c1 | InChi: | InChI=1S/C13H10FN3/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13/h1,3,5,7-8,13H,2,4H2/t13-/m1/s1 | Synonyms: | Osilodrostat | Definition date: | 2021-03-31 | Last modified: | 2021-06-11 | Release date: | 2021-06-16 | Identifier: | 4-[(4R,5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile |
|
| WZG | Name: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(methylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl dihydrogen diphosphate (non-preferred name) | Formula: | C22 H38 N7 O16 P3 S | SMILES: | n2cnc1n(cnc1c2N)C3C(C(C(O3)COP(O)(=O)OP(O)(=O)OCC(C)(C)C(O)C(=O)NCCC(NCCSC)=O)OP(O)(=O)O)O | InChi: | InChI=1S/C22H38N7O16P3S/c1-22(2,17(32)20(33)25-5-4-13(30)24-6-7-49-3)9-42-48(39,40)45-47(37,38)41-8-12-16(44-46(34,35)36)15(31)21(43-12)29-11-28-14-18(23)26-10-27-19(14)29/h10-12,15-17,21,31-32H,4-9H2,1-3H3,(H,24,30)(H,25,33)(H,37,38)(H,39,40)(H2,23,26,27)(H2,34,35,36)/t12-,15-,16-,17+,21-/m1/s1 | Definition date: | 2020-11-19 | Last modified: | 2021-06-11 | Release date: | 2021-06-16 | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(methylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl dihydrogen diphosphate (non-preferred name) |
|
| UQN | Name: | 1-(3-bromanyl-4-methyl-phenyl)-2-(2-bromophenyl)imidazole | Formula: | C16 H12 Br2 N2 | SMILES: | Cc1ccc(cc1Br)n2ccnc2c3ccccc3Br | InChi: | InChI=1S/C16H12Br2N2/c1-11-6-7-12(10-15(11)18)20-9-8-19-16(20)13-4-2-3-5-14(13)17/h2-10H,1H3 | Definition date: | 2021-03-09 | Last modified: | 2021-06-11 | Release date: | 2021-06-16 | Identifier: | 1-(3-bromanyl-4-methyl-phenyl)-2-(2-bromophenyl)imidazole |
|
| V5Z | Name: | DMHBO+ | Formula: | C22 H25 N4 O5 | SMILES: | COc1cc(cc(OC)c1O)C=C2N=C(C=NO)N(C2=O)c3ccc(cc3)[N+](C)(C)C | InChi: | InChI=1S/C22H24N4O5/c1-26(2,3)16-8-6-15(7-9-16)25-20(13-23-29)24-17(22(25)28)10-14-11-18(30-4)21(27)19(12-14)31-5/h6-13H,1-5H3,(H-,23,24,27,28,29)/p+1 | Synonyms: | [4-[(4Z)-4-[(3,5-dimethoxy-4-oxidanyl-phenyl)methylidene]-2-[(Z)-hydroxyiminomethyl]-5-oxidanylidene-imidazol-1-yl]phenyl]-trimethyl-azanium | Definition date: | 2021-04-19 | Last modified: | 2021-06-11 | Release date: | 2021-06-16 | Identifier: | [4-[(4~{Z})-4-[(3,5-dimethoxy-4-oxidanyl-phenyl)methylidene]-2-[(~{Z})-hydroxyiminomethyl]-5-oxidanylidene-imidazol-1-yl]phenyl]-trimethyl-azanium |
|
| UQW | Name: | [(2R)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxidanylidene-butan-2-yl] prop-2-enoate | Formula: | C17 H20 N2 O3 | SMILES: | CC[CH](OC(=O)C=C)C(=O)NCCc1c[nH]c2ccccc12 | InChi: | InChI=1S/C17H20N2O3/c1-3-15(22-16(20)4-2)17(21)18-10-9-12-11-19-14-8-6-5-7-13(12)14/h4-8,11,15,19H,2-3,9-10H2,1H3,(H,18,21)/t15-/m1/s1 | Synonyms: | [(2~{R})-1-[2-(1~{H}-indol-3-yl)ethylamino]-1-oxidanylidene-butan-2-yl] prop-2-enoate | Definition date: | 2021-03-09 | Last modified: | 2021-06-11 | Release date: | 2021-06-16 | Identifier: | [(2~{R})-1-[2-(1~{H}-indol-3-yl)ethylamino]-1-oxidanylidene-butan-2-yl] prop-2-enoate |
|
| UQZ | Name: | ~{N}-[(1~{S})-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-hydroxyphenyl)-2-oxidanylidene-ethyl]-~{N}-propyl-prop-2-enamide | Formula: | C22 H24 N2 O5 | SMILES: | CCCN([CH](C(=O)NCc1ccc2OCOc2c1)c3cccc(O)c3)C(=O)C=C | InChi: | InChI=1S/C22H24N2O5/c1-3-10-24(20(26)4-2)21(16-6-5-7-17(25)12-16)22(27)23-13-15-8-9-18-19(11-15)29-14-28-18/h4-9,11-12,21,25H,2-3,10,13-14H2,1H3,(H,23,27)/t21-/m0/s1 | Definition date: | 2021-03-09 | Last modified: | 2021-06-11 | Release date: | 2021-06-16 | Identifier: | ~{N}-[(1~{S})-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-hydroxyphenyl)-2-oxidanylidene-ethyl]-~{N}-propyl-prop-2-enamide |
|
| ZGS | Name: | [(2~{R})-2-oxidanyl-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate | Formula: | C26 H49 N O7 P | SMILES: | C[N+](C)(C)CCOP(O)(=O)OCC(O)COC(=O)CCCCCCC/C=CC/C=CC/C=CCC | InChi: | InChI=1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h6-7,9-10,12-13,25,28H,5,8,11,14-24H2,1-4H3/p+1/b7-6-,10-9-,13-12-/t25-/m1/s1 | Synonyms: | LysoPC(18:3(9Z,12Z,15Z)) | Definition date: | 2021-04-21 | Last modified: | 2021-06-11 | Release date: | 2021-06-16 | Identifier: | (4S,7R,18Z,21Z,24Z)-4,7-dihydroxy-N,N,N-trimethyl-4,10-dioxo-3,5,9-trioxa-4lambda~5~-phosphaheptacosa-18,21,24-trien-1-aminium |
|
| URK | Name: | [(1S)-2-[(2,3-dimethoxyphenyl)methylamino]-1-(4-nitrophenyl)-2-oxidanylidene-ethyl] prop-2-enoate | Formula: | C20 H20 N2 O7 | SMILES: | COc1cccc(CNC(=O)[CH](OC(=O)C=C)c2ccc(cc2)[N+]([O-])=O)c1OC | InChi: | InChI=1S/C20H20N2O7/c1-4-17(23)29-19(13-8-10-15(11-9-13)22(25)26)20(24)21-12-14-6-5-7-16(27-2)18(14)28-3/h4-11,19H,1,12H2,2-3H3,(H,21,24)/t19-/m0/s1 | Synonyms: | [(1~{S})-2-[(2,3-dimethoxyphenyl)methylamino]-1-(4-nitrophenyl)-2-oxidanylidene-ethyl] prop-2-enoate | Definition date: | 2021-03-10 | Last modified: | 2021-06-11 | Release date: | 2021-06-16 | Identifier: | [(1~{S})-2-[(2,3-dimethoxyphenyl)methylamino]-1-(4-nitrophenyl)-2-oxidanylidene-ethyl] prop-2-enoate |
|
| V6T | Name: | DMHBI+ | Formula: | C22 H26 N3 O4 | SMILES: | COc1cc(cc(OC)c1O)C=C2N=C(C)N(C2=O)c3ccc(cc3)[N+](C)(C)C | InChi: | InChI=1S/C22H25N3O4/c1-14-23-18(11-15-12-19(28-5)21(26)20(13-15)29-6)22(27)24(14)16-7-9-17(10-8-16)25(2,3)4/h7-13H,1-6H3/p+1 | Synonyms: | 5-[(3,5-dimethoxy-4-oxidanyl-phenyl)methyl]-2-methyl-3-[4-(trimethyl-$l^{4}-azanyl)phenyl]-2~{H}-imidazol-4-one | Definition date: | 2021-04-20 | Last modified: | 2021-06-11 | Release date: | 2021-06-16 | Identifier: | [4-[(4~{Z})-4-[(3,5-dimethoxy-4-oxidanyl-phenyl)methylidene]-2-methyl-5-oxidanylidene-imidazol-1-yl]phenyl]-trimethyl-azanium |
|
| US8 | Name: | 2-acetamido-N-cyclopropyl-5-phenyl-thiophene-3-carboxamide | Formula: | C16 H16 N2 O2 S | SMILES: | CC(=O)Nc1sc(cc1C(=O)NC2CC2)c3ccccc3 | InChi: | InChI=1S/C16H16N2O2S/c1-10(19)17-16-13(15(20)18-12-7-8-12)9-14(21-16)11-5-3-2-4-6-11/h2-6,9,12H,7-8H2,1H3,(H,17,19)(H,18,20) | Synonyms: | 2-acetamido-~{N}-cyclopropyl-5-phenyl-thiophene-3-carboxamide | Definition date: | 2021-03-10 | Last modified: | 2021-06-11 | Release date: | 2021-06-16 | Identifier: | 2-acetamido-~{N}-cyclopropyl-5-phenyl-thiophene-3-carboxamide |
|
| USH | Name: | 2-[2-chloranylethanoyl(propyl)amino]-~{N}-(2-methoxyphenyl)ethanamide | Formula: | C14 H19 Cl N2 O3 | SMILES: | CCCN(CC(=O)Nc1ccccc1OC)C(=O)CCl | InChi: | InChI=1S/C14H19ClN2O3/c1-3-8-17(14(19)9-15)10-13(18)16-11-6-4-5-7-12(11)20-2/h4-7H,3,8-10H2,1-2H3,(H,16,18) | Definition date: | 2021-03-12 | Last modified: | 2021-06-11 | Release date: | 2021-06-16 | Identifier: | 2-[2-chloranylethanoyl(propyl)amino]-~{N}-(2-methoxyphenyl)ethanamide |
|
| UFH | Name: | 2-bromanyl-4-imidazol-1-yl-benzaldehyde | Formula: | C10 H7 Br N2 O | SMILES: | Brc1cc(ccc1C=O)n2ccnc2 | InChi: | InChI=1S/C10H7BrN2O/c11-10-5-9(2-1-8(10)6-14)13-4-3-12-7-13/h1-7H | Definition date: | 2021-02-12 | Last modified: | 2021-06-11 | Release date: | 2021-06-16 | Identifier: | 2-bromanyl-4-imidazol-1-yl-benzaldehyde |
|
| UG2 | Name: | [4-(2-phenylimidazol-1-yl)phenyl]methanol | Formula: | C16 H14 N2 O | SMILES: | OCc1ccc(cc1)n2ccnc2c3ccccc3 | InChi: | InChI=1S/C16H14N2O/c19-12-13-6-8-15(9-7-13)18-11-10-17-16(18)14-4-2-1-3-5-14/h1-11,19H,12H2 | Definition date: | 2021-02-16 | Last modified: | 2021-06-11 | Release date: | 2021-06-16 | Identifier: | [4-(2-phenylimidazol-1-yl)phenyl]methanol |
|
| UG5 | Name: | 4-[4-(trifluoromethyl)imidazol-1-yl]benzaldehyde | Formula: | C11 H7 F3 N2 O | SMILES: | FC(F)(F)c1cn(cn1)c2ccc(C=O)cc2 | InChi: | InChI=1S/C11H7F3N2O/c12-11(13,14)10-5-16(7-15-10)9-3-1-8(6-17)2-4-9/h1-7H | Definition date: | 2021-02-16 | Last modified: | 2021-06-11 | Release date: | 2021-06-16 | Identifier: | 4-[4-(trifluoromethyl)imidazol-1-yl]benzaldehyde |
|
| YXD | Name: | N-{5-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridin-3-yl}-6-(1-methyl-1H-pyrazol-4-yl)pyridine-2-carboxamide | Formula: | C23 H25 F3 N6 O2 | SMILES: | Cn1cc(cn1)c1nc(ccc1)C(=O)Nc1cc(cnc1C(F)(F)F)N1CCC(C1)C(C)(C)O | InChi: | InChI=1S/C23H25F3N6O2/c1-22(2,34)15-7-8-32(13-15)16-9-19(20(27-11-16)23(24,25)26)30-21(33)18-6-4-5-17(29-18)14-10-28-31(3)12-14/h4-6,9-12,15,34H,7-8,13H2,1-3H3,(H,30,33)/t15-/m0/s1 | Definition date: | 2021-04-05 | Last modified: | 2021-06-11 | Release date: | 2021-06-16 | Identifier: | N-{5-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridin-3-yl}-6-(1-methyl-1H-pyrazol-4-yl)pyridine-2-carboxamide |
|
| XKG | Name: | (2E)-9,10-dimethoxy-3-methyl-2-[(2,4,6-trimethylphenyl)imino]-2,3,6,7-tetrahydro-4H-pyrimido[6,1-a]isoquinolin-4-one | Formula: | C24 H27 N3 O3 | SMILES: | Cc1cc(c(c(c1)C)N=C4/C=C3c2c(cc(c(c2)OC)OC)CCN3C(=O)N4C)C | InChi: | InChI=1S/C24H27N3O3/c1-14-9-15(2)23(16(3)10-14)25-22-13-19-18-12-21(30-6)20(29-5)11-17(18)7-8-27(19)24(28)26(22)4/h9-13H,7-8H2,1-6H3/b25-22+ | Synonyms: | Trequinsin | Definition date: | 2020-12-17 | Last modified: | 2021-06-11 | Release date: | 2021-06-16 | Identifier: | (2E)-9,10-dimethoxy-3-methyl-2-[(2,4,6-trimethylphenyl)imino]-2,3,6,7-tetrahydro-4H-pyrimido[6,1-a]isoquinolin-4-one |
|
| QOZ | Name: | 2-[4-(diphenylmethyl)piperazin-1-yl]-~{N}-(4-sulfamoylphenyl)ethanamide | Formula: | C25 H28 N4 O3 S | SMILES: | N[S](=O)(=O)c1ccc(NC(=O)CN2CCN(CC2)C(c3ccccc3)c4ccccc4)cc1 | InChi: | InChI=1S/C25H28N4O3S/c26-33(31,32)23-13-11-22(12-14-23)27-24(30)19-28-15-17-29(18-16-28)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,25H,15-19H2,(H,27,30)(H2,26,31,32) | Definition date: | 2020-07-13 | Last modified: | 2021-06-11 | Release date: | 2021-06-16 | Identifier: | 2-[4-(diphenylmethyl)piperazin-1-yl]-~{N}-(4-sulfamoylphenyl)ethanamide |
|
| QTQ | Name: | (3~{R},4~{R})-1,1-bis(oxidanylidene)thiolane-3,4-diol | Formula: | C4 H8 O4 S | SMILES: | O[CH]1C[S](=O)(=O)C[CH]1O | InChi: | InChI=1S/C4H8O4S/c5-3-1-9(7,8)2-4(3)6/h3-6H,1-2H2/t3-,4-/m0/s1 | Definition date: | 2020-08-07 | Last modified: | 2021-06-11 | Release date: | 2021-06-16 | Identifier: | (3~{R},4~{R})-1,1-bis(oxidanylidene)thiolane-3,4-diol |
|
| QXB | Name: | sulfolane | Formula: | C4 H8 O2 S | SMILES: | O=[S]1(=O)CCCC1 | InChi: | InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2 | Synonyms: | thiolane 1,1-dioxide | Definition date: | 2020-08-19 | Last modified: | 2021-06-11 | Release date: | 2021-06-16 | Identifier: | thiolane 1,1-dioxide |
|
| QXE | Name: | 3-hydroxythietane-1,1-dioxide | Formula: | C4 H8 O3 S | SMILES: | O[CH]1CC[S](=O)(=O)C1 | InChi: | InChI=1S/C4H8O3S/c5-4-1-2-8(6,7)3-4/h4-5H,1-3H2/t4-/m1/s1 | Synonyms: | (3~{R})-1,1-bis(oxidanylidene)thiolan-3-ol | Definition date: | 2020-08-19 | Last modified: | 2021-06-11 | Release date: | 2021-06-16 | Identifier: | (3~{R})-1,1-bis(oxidanylidene)thiolan-3-ol |
|
| QZT | Name: | thiolane 1-oxide | Formula: | C4 H8 O S | SMILES: | O=[S]1CCCC1 | InChi: | InChI=1S/C4H8OS/c5-6-3-1-2-4-6/h1-4H2 | Definition date: | 2020-08-24 | Last modified: | 2021-06-11 | Release date: | 2021-06-16 | Identifier: | thiolane 1-oxide |
|
| R1E | Name: | trans-4,4-difluorocyclopentane-1,2-diol | Formula: | C5 H8 F2 O2 | SMILES: | O[CH]1CC(F)(F)C[CH]1O | InChi: | InChI=1S/C5H8F2O2/c6-5(7)1-3(8)4(9)2-5/h3-4,8-9H,1-2H2/t3-,4-/m0/s1 | Synonyms: | (1~{S},2~{S})-4,4-bis(fluoranyl)cyclopentane-1,2-diol | Definition date: | 2020-08-25 | Last modified: | 2021-06-11 | Release date: | 2021-06-16 | Identifier: | (1~{S},2~{S})-4,4-bis(fluoranyl)cyclopentane-1,2-diol |
|
| R4W | Name: | 1-methylsulfonylethane | Formula: | C3 H8 O2 S | SMILES: | CC[S](C)(=O)=O | InChi: | InChI=1S/C3H8O2S/c1-3-6(2,4)5/h3H2,1-2H3 | Synonyms: | trans-3,4-dihydroxysulfolane | Definition date: | 2020-09-02 | Last modified: | 2021-06-11 | Release date: | 2021-06-16 | Identifier: | 1-methylsulfonylethane |
|