| R75 | Name: | [3,5-bis(bromanyl)-4-oxidanyl-phenyl]-(2-ethyl-1-benzofuran-3-yl)methanone | Formula: | C17 H12 Br2 O3 | SMILES: | CCc1oc2ccccc2c1C(=O)c3cc(Br)c(O)c(Br)c3 | InChi: | InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3 | Synonyms: | Benzbromarone | Definition date: | 2020-09-14 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | [3,5-bis(bromanyl)-4-oxidanyl-phenyl]-(2-ethyl-1-benzofuran-3-yl)methanone |
|
| CJ0 | Name: | N4-methyl-6-morpholin-4-yl-pyrimidine-2,4-diamine | Formula: | C9 H15 N5 O | SMILES: | CNc1cc(nc(N)n1)N2CCOCC2 | InChi: | InChI=1S/C9H15N5O/c1-11-7-6-8(13-9(10)12-7)14-2-4-15-5-3-14/h6H,2-5H2,1H3,(H3,10,11,12,13) | Definition date: | 2019-04-24 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | ~{N}4-methyl-6-morpholin-4-yl-pyrimidine-2,4-diamine |
|
| CJ6 | Name: | N4-cyclopropyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine | Formula: | C12 H20 N6 | SMILES: | CN1CCN(CC1)c2cc(NC3CC3)nc(N)n2 | InChi: | InChI=1S/C12H20N6/c1-17-4-6-18(7-5-17)11-8-10(14-9-2-3-9)15-12(13)16-11/h8-9H,2-7H2,1H3,(H3,13,14,15,16) | Definition date: | 2019-04-24 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | ~{N}4-cyclopropyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine |
|
| CJ9 | Name: | N4-cyclopropyl-6-piperidin-1-yl-pyrimidine-2,4-diamine | Formula: | C12 H19 N5 | SMILES: | Nc1nc(NC2CC2)cc(n1)N3CCCCC3 | InChi: | InChI=1S/C12H19N5/c13-12-15-10(14-9-4-5-9)8-11(16-12)17-6-2-1-3-7-17/h8-9H,1-7H2,(H3,13,14,15,16) | Definition date: | 2019-04-24 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | ~{N}4-cyclopropyl-6-piperidin-1-yl-pyrimidine-2,4-diamine |
|
| CJF | Name: | N4-cyclopropyl-6-morpholin-4-yl-pyrimidine-2,4-diamine | Formula: | C11 H17 N5 O | SMILES: | Nc1nc(NC2CC2)cc(n1)N3CCOCC3 | InChi: | InChI=1S/C11H17N5O/c12-11-14-9(13-8-1-2-8)7-10(15-11)16-3-5-17-6-4-16/h7-8H,1-6H2,(H3,12,13,14,15) | Definition date: | 2019-04-24 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | ~{N}4-cyclopropyl-6-morpholin-4-yl-pyrimidine-2,4-diamine |
|
| CJL | Name: | N4-cyclopropyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine-2,4-diamine | Formula: | C14 H22 N6 O | SMILES: | Nc1nc(NC2CC2)cc(n1)N3CCN(CC3)C4COC4 | InChi: | InChI=1S/C14H22N6O/c15-14-17-12(16-10-1-2-10)7-13(18-14)20-5-3-19(4-6-20)11-8-21-9-11/h7,10-11H,1-6,8-9H2,(H3,15,16,17,18) | Definition date: | 2019-04-24 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | ~{N}4-cyclopropyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine-2,4-diamine |
|
| CJR | Name: | N4-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine-2,4-diamine | Formula: | C12 H20 N6 O | SMILES: | CNc1cc(nc(N)n1)N2CCN(CC2)C3COC3 | InChi: | InChI=1S/C12H20N6O/c1-14-10-6-11(16-12(13)15-10)18-4-2-17(3-5-18)9-7-19-8-9/h6,9H,2-5,7-8H2,1H3,(H3,13,14,15,16) | Definition date: | 2019-04-24 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | ~{N}4-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine-2,4-diamine |
|
| CJU | Name: | N4-methyl-6-piperidin-1-yl-pyrimidine-2,4-diamine | Formula: | C10 H17 N5 | SMILES: | CNc1cc(nc(N)n1)N2CCCCC2 | InChi: | InChI=1S/C10H17N5/c1-12-8-7-9(14-10(11)13-8)15-5-3-2-4-6-15/h7H,2-6H2,1H3,(H3,11,12,13,14) | Definition date: | 2019-04-24 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | ~{N}4-methyl-6-piperidin-1-yl-pyrimidine-2,4-diamine |
|
| RMW | Name: | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-2,2-dimethyl-4-[[3-[2-[(1~{R})-2-(1-methylpyridin-4-yl)-1-naphthalen-1-yl-ethyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate | Formula: | C39 H52 N8 O16 P3 S | SMILES: | C[n+]1ccc(C[CH](SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O[P](O)(O)=O)n3cnc4c(N)ncnc34)c5cccc6ccccc56)cc1 | InChi: | InChI=1S/C39H51N8O16P3S/c1-39(2,21-60-66(57,58)63-65(55,56)59-20-28-33(62-64(52,53)54)32(49)38(61-28)47-23-45-31-35(40)43-22-44-36(31)47)34(50)37(51)42-14-11-30(48)41-15-18-67-29(19-24-12-16-46(3)17-13-24)27-10-6-8-25-7-4-5-9-26(25)27/h4-10,12-13,16-17,22-23,28-29,32-34,38,49-50H,11,14-15,18-21H2,1-3H3,(H7-,40,41,42,43,44,48,51,52,53,54,55,56,57,58)/p+1/t28-,29-,32-,33-,34+,38-/m1/s1 | Definition date: | 2020-10-09 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-2,2-dimethyl-4-[[3-[2-[(1~{R})-2-(1-methylpyridin-1-ium-4-yl)-1-naphthalen-1-yl-ethyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate |
|
| RRB | Name: | [(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate | Formula: | C22 H27 N5 O9 S | SMILES: | N[CH](Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4cc(CO)cc(N)c34 | InChi: | InChI=1S/C22H27N5O9S/c23-14-6-12(8-28)7-16-18(14)27(10-25-16)22-20(31)19(30)17(36-22)9-35-37(33,34)26-21(32)15(24)5-11-1-3-13(29)4-2-11/h1-4,6-7,10,15,17,19-20,22,28-31H,5,8-9,23-24H2,(H,26,32)/t15-,17+,19+,20+,22+/m0/s1 | Definition date: | 2020-10-20 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | [(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate |
|
| RRW | Name: | [(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate | Formula: | C19 H29 N5 O8 S | SMILES: | CC(C)C[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3cc(CO)cc(N)c23 | InChi: | InChI=1S/C19H29N5O8S/c1-9(2)3-12(21)18(28)23-33(29,30)31-7-14-16(26)17(27)19(32-14)24-8-22-13-5-10(6-25)4-11(20)15(13)24/h4-5,8-9,12,14,16-17,19,25-27H,3,6-7,20-21H2,1-2H3,(H,23,28)/t12-,14+,16+,17+,19+/m0/s1 | Definition date: | 2020-10-20 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | [(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate |
|
| RWS | Name: | 1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine | Formula: | C8 H13 N3 S | SMILES: | n1nc(C)sc1N2CCCCC2 | InChi: | InChI=1S/C8H13N3S/c1-7-9-10-8(12-7)11-5-3-2-4-6-11/h2-6H2,1H3 | Definition date: | 2020-02-28 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | 1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine |
|
| RX7 | Name: | 2-methyl-2-{[(3-methylthiophen-2-yl)methyl]amino}propan-1-ol | Formula: | C10 H17 N O S | SMILES: | c1(c(C)ccs1)CNC(C)(C)CO | InChi: | InChI=1S/C10H17NOS/c1-8-4-5-13-9(8)6-11-10(2,3)7-12/h4-5,11-12H,6-7H2,1-3H3 | Definition date: | 2020-02-28 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | 2-methyl-2-{[(3-methylthiophen-2-yl)methyl]amino}propan-1-ol |
|
| RXG | Name: | 2-(4-fluorophenoxy)-1-(1H-pyrrol-1-yl)ethan-1-one | Formula: | C12 H10 F N O2 | SMILES: | C(Oc1ccc(cc1)F)C(=O)n2cccc2 | InChi: | InChI=1S/C12H10FNO2/c13-10-3-5-11(6-4-10)16-9-12(15)14-7-1-2-8-14/h1-8H,9H2 | Definition date: | 2020-02-28 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | 2-(4-fluorophenoxy)-1-(1H-pyrrol-1-yl)ethan-1-one |
|
| RXJ | Name: | 4-(4-methylpiperazin-1-yl)benzonitrile | Formula: | C12 H15 N3 | SMILES: | N2(c1ccc(cc1)C#N)CCN(CC2)C | InChi: | InChI=1S/C12H15N3/c1-14-6-8-15(9-7-14)12-4-2-11(10-13)3-5-12/h2-5H,6-9H2,1H3 | Definition date: | 2020-02-28 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | 4-(4-methylpiperazin-1-yl)benzonitrile |
|
| RXS | Name: | 3-[(2-methyl-1H-imidazol-1-yl)methyl]benzonitrile | Formula: | C12 H11 N3 | SMILES: | n2(Cc1cc(ccc1)C#N)c(ncc2)C | InChi: | InChI=1S/C12H11N3/c1-10-14-5-6-15(10)9-12-4-2-3-11(7-12)8-13/h2-7H,9H2,1H3 | Definition date: | 2020-02-28 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | 3-[(2-methyl-1H-imidazol-1-yl)methyl]benzonitrile |
|
| E4X | Name: | 4-bromo-N-((1S,2R)-2-(naphthalen-1-yl)-1-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)benzenesulfonamide | Formula: | C21 H18 Br N3 O4 S | SMILES: | C[CH]([CH](N[S](=O)(=O)c1ccc(Br)cc1)C2=NNC(=O)O2)c3cccc4ccccc34 | InChi: | InChI=1S/C21H18BrN3O4S/c1-13(17-8-4-6-14-5-2-3-7-18(14)17)19(20-23-24-21(26)29-20)25-30(27,28)16-11-9-15(22)10-12-16/h2-13,19,25H,1H3,(H,24,26)/t13-,19+/m1/s1 | Definition date: | 2019-10-16 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | 4-bromanyl-~{N}-[(1~{S},2~{R})-2-naphthalen-1-yl-1-(2-oxidanylidene-3~{H}-1,3,4-oxadiazol-5-yl)propyl]benzenesulfonamide |
|
| QEL | Name: | 4-[(1R,2S)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol | Formula: | C21 H27 N O2 | SMILES: | OC(c1ccc(O)cc1)C(N2CCC(CC2)Cc3ccccc3)C | InChi: | InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3/t16-,21-/m0/s1 | Synonyms: | Ifenprodil | Definition date: | 2011-01-28 | Last modified: | 2020-10-21 | Identifier: | 4-[(1R,2S)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol |
|
| VU7 | Name: | 6-fluoro-2-(2'-fluoro[1,1'-biphenyl]-4-yl)-N-methoxy-3-methylquinoline-4-carboxamide | Formula: | C24 H18 F2 N2 O2 | SMILES: | CONC(=O)c1c(C)c(nc2c1cc(cc2)F)c4ccc(c3c(cccc3)F)cc4 | InChi: | InChI=1S/C24H18F2N2O2/c1-14-22(24(29)28-30-2)19-13-17(25)11-12-21(19)27-23(14)16-9-7-15(8-10-16)18-5-3-4-6-20(18)26/h3-13H,1-2H3,(H,28,29) | Definition date: | 2020-09-15 | Last modified: | 2020-10-16 | Release date: | 2020-10-21 | Identifier: | 6-fluoro-2-(2'-fluoro[1,1'-biphenyl]-4-yl)-N-methoxy-3-methylquinoline-4-carboxamide |
|
| V0Y | Name: | 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-1,6-dihydropyrimidin-4-yl]-2-fluorobenzonitrile | Formula: | C24 H23 F2 N5 O2 | SMILES: | N#Cc1c(cc(cc1)C=3N=C(N2CCC(N)CC2)N(C(C=3c4cc(F)c(OC)cc4)=O)C)F | InChi: | InChI=1S/C24H23F2N5O2/c1-30-23(32)21(14-5-6-20(33-2)19(26)11-14)22(15-3-4-16(13-27)18(25)12-15)29-24(30)31-9-7-17(28)8-10-31/h3-6,11-12,17H,7-10,28H2,1-2H3 | Definition date: | 2020-06-11 | Last modified: | 2020-10-16 | Release date: | 2020-10-21 | Identifier: | 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-1,6-dihydropyrimidin-4-yl]-2-fluorobenzonitrile |
|
| TFJ | Name: | (1E,3R,4R,5S,6R,9S,10S,12S)-12-[(4-aminobutanoyl)oxy]-1-[ethyl(formyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl (2R)-oxolane-2-carboxylate | Formula: | C32 H58 N2 O8 | SMILES: | N(C=O)([C@H]=CC(C(C(C)C(CCC(C(OC)CC(C(C)C)OC(=O)CCCN)C)OC(C1OCCC1)=O)OC)C)CC | InChi: | InChI=1S/C32H58N2O8/c1-9-34(21-35)18-16-24(5)31(39-8)25(6)26(42-32(37)27-12-11-19-40-27)15-14-23(4)29(38-7)20-28(22(2)3)41-30(36)13-10-17-33/h16,18,21-29,31H,9-15,17,19-20,33H2,1-8H3/b18-16+/t23-,24+,25-,26+,27+,28-,29-,31+/m0/s1 | Definition date: | 2020-03-20 | Last modified: | 2020-10-16 | Release date: | 2020-10-21 | Identifier: | (1E,3R,4R,5S,6R,9S,10S,12S)-12-[(4-aminobutanoyl)oxy]-1-[ethyl(formyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl (2R)-oxolane-2-carboxylate |
|
| YO3 | Name: | YO3-biotin | Formula: | C21 H19 N2 O | SMILES: | CN2C=CC(c1c2cccc1)=[C@H][C@H]=[C@H]c3[n+](c4c(o3)cccc4)C | InChi: | InChI=1S/C21H19N2O/c1-22-15-14-16(17-9-3-4-10-18(17)22)8-7-13-21-23(2)19-11-5-6-12-20(19)24-21/h3-15H,1-2H3/q+1 | Synonyms: | 3-methyl-2-[(1E,3E)-3-(1-methylquinolin-4(1H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium | Definition date: | 2019-10-17 | Last modified: | 2020-10-16 | Release date: | 2020-10-21 | Identifier: | 3-methyl-2-[(1E,3E)-3-(1-methylquinolin-4(1H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium |
|
| UOV | Name: | N-(4'-methyl[1,1'-biphenyl]-4-yl)-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide | Formula: | C21 H24 N2 O2 | SMILES: | C1N(CCC2(C1)CCO2)C(=O)Nc4ccc(c3ccc(C)cc3)cc4 | InChi: | InChI=1S/C21H24N2O2/c1-16-2-4-17(5-3-16)18-6-8-19(9-7-18)22-20(24)23-13-10-21(11-14-23)12-15-25-21/h2-9H,10-15H2,1H3,(H,22,24) | Definition date: | 2020-05-26 | Last modified: | 2020-10-16 | Release date: | 2020-10-21 | Identifier: | N-(4'-methyl[1,1'-biphenyl]-4-yl)-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide |
|
| N07 | Name: | [3'-(5-methyl-1,3,4-oxadiazol-2-yl)[1,1'-biphenyl]-3-yl](piperidin-1-yl)methanone | Formula: | C21 H21 N3 O2 | SMILES: | Cc1nnc(o1)c2cccc(c2)c3cccc(c3)C(=O)N4CCCCC4 | InChi: | InChI=1S/C21H21N3O2/c1-15-22-23-20(26-15)18-9-5-7-16(13-18)17-8-6-10-19(14-17)21(25)24-11-3-2-4-12-24/h5-10,13-14H,2-4,11-12H2,1H3 | Definition date: | 2019-04-26 | Last modified: | 2020-10-16 | Release date: | 2020-10-21 | Identifier: | [3'-(5-methyl-1,3,4-oxadiazol-2-yl)[1,1'-biphenyl]-3-yl](piperidin-1-yl)methanone |
|
| ND5 | Name: | 3-[(~{E})-[3,5-bis(bromanyl)-2-oxidanyl-phenyl]methylideneamino]oxypropanoic acid | Formula: | C10 H9 Br2 N O4 | SMILES: | OC(=O)CCON=Cc1cc(Br)cc(Br)c1O | InChi: | InChI=1S/C10H9Br2NO4/c11-7-3-6(10(16)8(12)4-7)5-13-17-2-1-9(14)15/h3-5,16H,1-2H2,(H,14,15)/b13-5+ | Definition date: | 2019-11-22 | Last modified: | 2020-10-16 | Release date: | 2020-10-21 | Identifier: | 3-[(~{E})-[3,5-bis(bromanyl)-2-oxidanyl-phenyl]methylideneamino]oxypropanoic acid |
|