| D9C | Name: | 4-ethoxy-5,16-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one | Formula: | C20 H19 N O5 | SMILES: | CCOc1c(OC)ccc2C=C3N(C)C(=O)c4ccc(OC)c(Oc12)c34 | InChi: | InChI=1S/C20H19NO5/c1-5-25-19-15(24-4)8-6-11-10-13-16-12(20(22)21(13)2)7-9-14(23-3)18(16)26-17(11)19/h6-10H,5H2,1-4H3 | Definition date: | 2019-07-24 | Last modified: | 2020-07-03 | Release date: | 2020-07-08 |
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| O2Q | Name: | ~{N}-[[3,4-bis(fluoranyl)phenyl]methyl]-~{N},3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine | Formula: | C14 H13 F2 N5 | SMILES: | CN(Cc1ccc(F)c(F)c1)c2ccc3nnc(C)n3n2 | InChi: | InChI=1S/C14H13F2N5/c1-9-17-18-13-5-6-14(19-21(9)13)20(2)8-10-3-4-11(15)12(16)7-10/h3-7H,8H2,1-2H3 | Definition date: | 2020-01-21 | Last modified: | 2020-07-03 | Release date: | 2020-07-08 | Identifier: | ~{N}-[[3,4-bis(fluoranyl)phenyl]methyl]-~{N},3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine |
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| O32 | Name: | (4~{R})-4-[(1~{R})-1-[7-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one | Formula: | C22 H21 N5 O2 | SMILES: | C[CH](Oc1cc(cc2ncccc12)c3ccc4nnc(C)n4c3)[CH]5CNC(=O)C5 | InChi: | InChI=1S/C22H21N5O2/c1-13(17-10-22(28)24-11-17)29-20-9-16(8-19-18(20)4-3-7-23-19)15-5-6-21-26-25-14(2)27(21)12-15/h3-9,12-13,17H,10-11H2,1-2H3,(H,24,28)/t13-,17-/m1/s1 | Definition date: | 2020-01-21 | Last modified: | 2020-07-03 | Release date: | 2020-07-08 | Identifier: | (4~{R})-4-[(1~{R})-1-[7-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one |
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| O7N | Name: | 1-[(8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine | Formula: | C30 H50 N10 O5 | SMILES: | NCCCC[CH]1NC(=O)Cc2cccc(CNC(=O)CNC(=O)[CH](CCCCNC(=O)[CH](CCCCN)NC1=O)NC(N)=N)c2 | InChi: | InChI=1S/C30H50N10O5/c31-13-4-1-10-22-27(43)35-15-6-3-12-23(40-30(33)34)28(44)37-19-26(42)36-18-21-9-7-8-20(16-21)17-25(41)38-24(29(45)39-22)11-2-5-14-32/h7-9,16,22-24H,1-6,10-15,17-19,31-32H2,(H,35,43)(H,36,42)(H,37,44)(H,38,41)(H,39,45)(H4,33,34,40)/t22-,23+,24-/m0/s1 | Definition date: | 2020-02-18 | Last modified: | 2020-07-03 | Release date: | 2020-07-08 | Identifier: | 1-[(8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine |
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| EXR | Name: | (2R)-2-azanyl-3-(1-benzothiophen-3-yl)propanoic acid | Formula: | C11 H11 N O2 S | SMILES: | N[CH](Cc1csc2ccccc12)C(O)=O | InChi: | InChI=1S/C11H11NO2S/c12-9(11(13)14)5-7-6-15-10-4-2-1-3-8(7)10/h1-4,6,9H,5,12H2,(H,13,14)/t9-/m1/s1 | Synonyms: | 3-(3-Benzothienyl)-D-alanine | Definition date: | 2020-02-17 | Last modified: | 2020-07-03 | Release date: | 2020-07-08 | Identifier: | (2~{R})-2-azanyl-3-(1-benzothiophen-3-yl)propanoic acid |
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| FE6 | Name: | 1-[(4-bromanyl-2-fluoranyl-phenyl)methyl]-4-chloranyl-pyrazolo[3,4-d]pyrimidin-6-amine | Formula: | C12 H8 Br Cl F N5 | SMILES: | Nc1nc(Cl)c2cnn(Cc3ccc(Br)cc3F)c2n1 | InChi: | InChI=1S/C12H8BrClFN5/c13-7-2-1-6(9(15)3-7)5-20-11-8(4-17-20)10(14)18-12(16)19-11/h1-4H,5H2,(H2,16,18,19) | Definition date: | 2020-05-03 | Last modified: | 2020-07-03 | Release date: | 2020-07-08 | Identifier: | 1-[(4-bromanyl-2-fluoranyl-phenyl)methyl]-4-chloranyl-pyrazolo[3,4-d]pyrimidin-6-amine |
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| FEU | Name: | 4-chloranyl-1-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-amine | Formula: | C14 H11 Cl F3 N5 O | SMILES: | COc1cc(ccc1Cn2ncc3c(Cl)nc(N)nc23)C(F)(F)F | InChi: | InChI=1S/C14H11ClF3N5O/c1-24-10-4-8(14(16,17)18)3-2-7(10)6-23-12-9(5-20-23)11(15)21-13(19)22-12/h2-5H,6H2,1H3,(H2,19,21,22) | Definition date: | 2020-05-03 | Last modified: | 2020-07-03 | Release date: | 2020-07-08 | Identifier: | 4-chloranyl-1-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-amine |
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| Q3A | Name: | 8-(2,6-dimethylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine | Formula: | C23 H22 F N5 O3 S | SMILES: | c2(c(c1CCOc1cc2)CNc3n5c(c(cn3)c4ccc(C)nc4C)c(S(=O)(C)=O)nc5)F | InChi: | InChI=1S/C23H22FN5O3S/c1-13-4-5-15(14(2)28-13)18-11-26-23(29-12-27-22(21(18)29)33(3,30)31)25-10-17-16-8-9-32-20(16)7-6-19(17)24/h4-7,11-12H,8-10H2,1-3H3,(H,25,26) | Definition date: | 2019-09-11 | Last modified: | 2020-07-03 | Release date: | 2020-07-08 | Identifier: | 8-(2,6-dimethylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine |
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| Q3D | Name: | 8-(6-cyclopropylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine | Formula: | C24 H22 F N5 O3 S | SMILES: | n2c(n1c(c(S(=O)(=O)C)nc1)c(c2)c3cnc(cc3)C4CC4)NCc6c(F)ccc5c6CCO5 | InChi: | InChI=1S/C24H22FN5O3S/c1-34(31,32)23-22-17(15-4-6-20(26-10-15)14-2-3-14)11-27-24(30(22)13-29-23)28-12-18-16-8-9-33-21(16)7-5-19(18)25/h4-7,10-11,13-14H,2-3,8-9,12H2,1H3,(H,27,28) | Definition date: | 2019-09-11 | Last modified: | 2020-07-03 | Release date: | 2020-07-08 | Identifier: | 8-(6-cyclopropylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine |
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| NW2 | Name: | 2-[2-[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-propan-2-yl-phenyl]ethoxy]-3-methoxy-benzoic acid | Formula: | C27 H29 N O5 | SMILES: | COc1cccc(C(O)=O)c1OCCc2cc(cc(c2)c3ccc4OC[CH](N)c4c3)C(C)C | InChi: | InChI=1S/C27H29NO5/c1-16(2)19-11-17(9-10-32-26-21(27(29)30)5-4-6-25(26)31-3)12-20(13-19)18-7-8-24-22(14-18)23(28)15-33-24/h4-8,11-14,16,23H,9-10,15,28H2,1-3H3,(H,29,30)/t23-/m1/s1 | Definition date: | 2019-12-20 | Last modified: | 2020-07-03 | Release date: | 2020-07-08 | Identifier: | 2-[2-[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-propan-2-yl-phenyl]ethoxy]-3-methoxy-benzoic acid |
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| NW5 | Name: | 2-[2-[[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-(2-cyanopropan-2-yl)phenyl]methoxy]phenyl]ethanoic acid | Formula: | C27 H26 N2 O4 | SMILES: | CC(C)(C#N)c1cc(COc2ccccc2CC(O)=O)cc(c1)c3ccc4OC[CH](N)c4c3 | InChi: | InChI=1S/C27H26N2O4/c1-27(2,16-28)21-10-17(14-32-24-6-4-3-5-19(24)13-26(30)31)9-20(11-21)18-7-8-25-22(12-18)23(29)15-33-25/h3-12,23H,13-15,29H2,1-2H3,(H,30,31)/t23-/m1/s1 | Definition date: | 2019-12-20 | Last modified: | 2020-07-03 | Release date: | 2020-07-08 | Identifier: | 2-[2-[[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-(2-cyanopropan-2-yl)phenyl]methoxy]phenyl]ethanoic acid |
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| NWE | Name: | 2-[2-[[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methoxy]phenyl]ethanoic acid | Formula: | C24 H23 N O3 | SMILES: | OC(=O)Cc1ccccc1OCc2cccc(c2)c3ccc4CCNCc4c3 | InChi: | InChI=1S/C24H23NO3/c26-24(27)14-21-5-1-2-7-23(21)28-16-17-4-3-6-19(12-17)20-9-8-18-10-11-25-15-22(18)13-20/h1-9,12-13,25H,10-11,14-16H2,(H,26,27) | Definition date: | 2019-12-20 | Last modified: | 2020-07-03 | Release date: | 2020-07-08 | Identifier: | 2-[2-[[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methoxy]phenyl]ethanoic acid |
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| O1W | Name: | 6-[1-[(2~{S})-1-methoxypropan-2-yl]-6-[(3~{S})-3-methylmorpholin-4-yl]imidazo[4,5-c]pyridin-2-yl]-3-methyl-~{N}-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine | Formula: | C24 H33 N9 O2 | SMILES: | COC[CH](C)n1c2cc(ncc2nc1c3cn4c(C)nnc4c(NC(C)C)n3)N5CCOC[CH]5C | InChi: | InChI=1S/C24H33N9O2/c1-14(2)26-22-24-30-29-17(5)32(24)11-19(27-22)23-28-18-10-25-21(31-7-8-35-13-15(31)3)9-20(18)33(23)16(4)12-34-6/h9-11,14-16H,7-8,12-13H2,1-6H3,(H,26,27)/t15-,16-/m0/s1 | Definition date: | 2020-01-21 | Last modified: | 2020-07-03 | Release date: | 2020-07-08 | Identifier: | 6-[1-[(2~{S})-1-methoxypropan-2-yl]-6-[(3~{S})-3-methylmorpholin-4-yl]imidazo[4,5-c]pyridin-2-yl]-3-methyl-~{N}-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine |
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| O2B | Name: | 3-methyl-6-[6-[(3~{S})-3-methylmorpholin-4-yl]-1-[(1~{S})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]-~{N}-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine | Formula: | C28 H33 N9 O | SMILES: | CC(C)Nc1nc(cn2c(C)nnc12)c3nc4cnc(cc4n3[CH](C)c5ccccc5)N6CCOC[CH]6C | InChi: | InChI=1S/C28H33N9O/c1-17(2)30-26-28-34-33-20(5)36(28)15-23(31-26)27-32-22-14-29-25(35-11-12-38-16-18(35)3)13-24(22)37(27)19(4)21-9-7-6-8-10-21/h6-10,13-15,17-19H,11-12,16H2,1-5H3,(H,30,31)/t18-,19-/m0/s1 | Definition date: | 2020-01-21 | Last modified: | 2020-07-03 | Release date: | 2020-07-08 | Identifier: | 3-methyl-6-[6-[(3~{S})-3-methylmorpholin-4-yl]-1-[(1~{S})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]-~{N}-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine |
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| 58A | Name: | 5'-O-[(R)-{[(S)-{(2R)-2,3-bis[(9E)-octadec-9-enoyloxy]propoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine | Formula: | C48 H85 N3 O15 P2 | SMILES: | O=C1N(C=CC(=N1)N)C2OC(C(C2O)O)COP(=O)(O)OP(O)(OCC(COC(CCCCCCCC=CCCCCCCCC)=O)OC(CCCCCCCC=[C@H]CCCCCCCC)=O)=O | InChi: | InChI=1S/C48H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h17-20,35-36,40-41,45-47,54-55H,3-16,21-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/b19-17+,20-18+/t40-,41-,45-,46-,47-/m1/s1 | Synonyms: | cytidinediphosphate-dioleoylglycerol | Definition date: | 2015-08-19 | Last modified: | 2020-07-02 | Release date: | 2015-11-04 | Identifier: | 5'-O-[(R)-{[(S)-{(2R)-2,3-bis[(9E)-octadec-9-enoyloxy]propoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine |
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| 2HA | Name: | Dihydroxyacetone | Formula: | C3 H6 O3 | SMILES: | O=C(CO)CO | InChi: | InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2 | Definition date: | 2003-07-15 | Last modified: | 2020-06-29 | Identifier: | 1,3-dihydroxypropan-2-one |
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| GXV | Name: | L-glyceraldehyde | Formula: | C3 H6 O3 | SMILES: | OCC(O)C=O | InChi: | InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m1/s1 | Synonyms: | Glyceraldehyde | Definition date: | 2014-03-18 | Last modified: | 2020-06-29 | Release date: | 2014-12-03 | Identifier: | (2S)-2,3-dihydroxypropanal |
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| 3GR | Name: | D-Glyceraldehyde | Formula: | C3 H6 O3 | SMILES: | C(O)C(O)C=O | InChi: | InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1 | Synonyms: | GLYCERALDEHYDE | Definition date: | 2004-07-19 | Last modified: | 2020-06-29 | Identifier: | (2R)-2,3-dihydroxypropanal |
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| ZH2 | Name: | 4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide | Formula: | C21 H19 N3 O4 | SMILES: | c2c(C(NC(C(O)C)C(=O)NO)=O)ccc(C#CC#Cc1ccc(cc1)N)c2 | InChi: | InChI=1S/C21H19N3O4/c1-14(25)19(21(27)24-28)23-20(26)17-10-6-15(7-11-17)4-2-3-5-16-8-12-18(22)13-9-16/h6-14,19,25,28H,22H2,1H3,(H,23,26)(H,24,27)/t14-,19+/m1/s1 | Definition date: | 2010-12-06 | Last modified: | 2020-06-27 | Release date: | 2015-09-23 | Identifier: | 4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide |
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| 5LQ | Name: | 5-(3-chlorophenyl)-4-methyl-~{N}-(3-morpholin-4-ylpropyl)-1,1-bis(oxidanylidene)-1,2-thiazol-3-amine | Formula: | C17 H22 Cl N3 O3 S | SMILES: | CC1=C(c2cccc(Cl)c2)[S](=O)(=O)N=C1NCCCN3CCOCC3 | InChi: | InChI=1S/C17H22ClN3O3S/c1-13-16(14-4-2-5-15(18)12-14)25(22,23)20-17(13)19-6-3-7-21-8-10-24-11-9-21/h2,4-5,12H,3,6-11H2,1H3,(H,19,20) | Definition date: | 2015-10-20 | Last modified: | 2020-06-27 | Release date: | 2016-03-30 | Identifier: | 5-(3-chlorophenyl)-4-methyl-~{N}-(3-morpholin-4-ylpropyl)-1,1-bis(oxidanylidene)-1,2-thiazol-3-amine |
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| 5QT | Name: | 2,2-dimethylpropyl 2-[(3-oxidanylidene-5-sulfanylidene-2~{H}-1,2,4-triazin-6-yl)amino]ethanoate | Formula: | C10 H16 N4 O3 S | SMILES: | CC(C)(C)COC(=O)CNC1=NNC(=O)NC1=S | InChi: | InChI=1S/C10H16N4O3S/c1-10(2,3)5-17-6(15)4-11-7-8(18)12-9(16)14-13-7/h4-5H2,1-3H3,(H,11,13)(H2,12,14,16,18) | Definition date: | 2015-11-11 | Last modified: | 2020-06-27 | Release date: | 2016-04-20 | Identifier: | 2,2-dimethylpropyl 2-[(3-oxidanylidene-5-sulfanylidene-2~{H}-1,2,4-triazin-6-yl)amino]ethanoate |
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| 33C | Name: | 4-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide | Formula: | C25 H21 N3 O3 | SMILES: | O=C(Nc2c1ncccc1ccc2)c3ccc(cc3)N5C(=O)C6C4CC(CC4)C6C5=O | InChi: | InChI=1S/C25H21N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-5,8-12,16-17,20-21H,6-7,13H2,(H,27,29)/t16-,17+,20-,21+ | Definition date: | 2014-06-06 | Last modified: | 2020-06-27 | Release date: | 2014-11-05 | Identifier: | 4-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide |
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| 56B | Name: | 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-7-(5-O-phosphono-beta-D-ribofuranosyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one | Formula: | C17 H24 N5 O10 P | SMILES: | n2(cc(CNC1C(O)C(O)C=C1)c3c2N=C(N)NC3=O)C4C(O)C(O)C(O4)COP(=O)(O)O | InChi: | InChI=1S/C17H24N5O10P/c18-17-20-14-10(15(27)21-17)6(3-19-7-1-2-8(23)11(7)24)4-22(14)16-13(26)12(25)9(32-16)5-31-33(28,29)30/h1-2,4,7-9,11-13,16,19,23-26H,3,5H2,(H2,28,29,30)(H3,18,20,21,27)/t7-,8-,9+,11+,12+,13+,16+/m0/s1 | Definition date: | 2015-08-03 | Last modified: | 2020-06-27 | Release date: | 2016-09-28 | Identifier: | 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-7-(5-O-phosphono-beta-D-ribofuranosyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one |
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| 59M | Name: | 4-{4-[5-(fluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine | Formula: | C15 H14 F4 N6 S2 | SMILES: | c14c(c(ncn1)N2CCN(CC2)c3sc(nn3)CF)cc(CC(F)(F)F)s4 | InChi: | InChI=1S/C15H14F4N6S2/c16-7-11-22-23-14(27-11)25-3-1-24(2-4-25)12-10-5-9(6-15(17,18)19)26-13(10)21-8-20-12/h5,8H,1-4,6-7H2 | Definition date: | 2015-08-27 | Last modified: | 2020-06-27 | Release date: | 2015-09-09 | Identifier: | 4-{4-[5-(fluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine |
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| 5AR | Name: | (2S)-2-amino-4-[5-(4-aminobutyl)-1,3,4-oxadiazol-2-yl]butanoic acid | Formula: | C10 H18 N4 O3 | SMILES: | O=C(C(N)CCc1nnc(o1)CCCCN)O | InChi: | InChI=1S/C10H18N4O3/c11-6-2-1-3-8-13-14-9(17-8)5-4-7(12)10(15)16/h7H,1-6,11-12H2,(H,15,16)/t7-/m0/s1 | Definition date: | 2015-08-31 | Last modified: | 2020-06-27 | Release date: | 2016-02-10 | Identifier: | (2S)-2-amino-4-[5-(4-aminobutyl)-1,3,4-oxadiazol-2-yl]butanoic acid |
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