 | | F4J | | Name: | 5-[(7H-purin-6-yl)amino]-1H-isoindol-1-one | | Formula: | C13 H8 N6 O | | SMILES: | O=C1c2c(C=N1)cc(cc2)Nc3c4ncnc4ncn3 | | InChi: | InChI=1S/C13H8N6O/c20-13-9-2-1-8(3-7(9)4-14-13)19-12-10-11(16-5-15-10)17-6-18-12/h1-6H,(H2,15,16,17,18,19) | | Definition date: | 2018-02-27 | | Last modified: | 2018-05-04 | | Release date: | 2018-05-09 | | Identifier: | 5-[(7H-purin-6-yl)amino]-1H-isoindol-1-one |
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 | | F67 | | Name: | (3R)-3-methyl-5-[(pyrimidin-4-yl)amino]-2,3-dihydro-1H-isoindol-1-one | | Formula: | C13 H12 N4 O | | SMILES: | O=C1c2c(C(N1)C)cc(cc2)Nc3ccncn3 | | InChi: | InChI=1S/C13H12N4O/c1-8-11-6-9(2-3-10(11)13(18)16-8)17-12-4-5-14-7-15-12/h2-8H,1H3,(H,16,18)(H,14,15,17)/t8-/m1/s1 | | Definition date: | 2018-03-02 | | Last modified: | 2018-05-04 | | Release date: | 2018-05-09 | | Identifier: | (3R)-3-methyl-5-[(pyrimidin-4-yl)amino]-2,3-dihydro-1H-isoindol-1-one |
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 | | ET8 | | Name: | 3-phenyl-5-(pyridin-4-yl)-1H-indazole | | Formula: | C18 H13 N3 | | SMILES: | c4cc(c2cc1c(nnc1cc2)c3ccccc3)ccn4 | | InChi: | InChI=1S/C18H13N3/c1-2-4-14(5-3-1)18-16-12-15(6-7-17(16)20-21-18)13-8-10-19-11-9-13/h1-12H,(H,20,21) | | Definition date: | 2018-02-27 | | Last modified: | 2018-05-04 | | Release date: | 2018-05-09 | | Identifier: | 3-phenyl-5-(pyridin-4-yl)-1H-indazole |
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 | | FYV | | Name: | 3-(pyridin-4-yl)imidazo[1,2-b]pyridazine | | Formula: | C11 H8 N4 | | SMILES: | c1cc(ccn1)c2n3c(nc2)cccn3 | | InChi: | InChI=1S/C11H8N4/c1-2-11-13-8-10(15(11)14-5-1)9-3-6-12-7-4-9/h1-8H | | Definition date: | 2018-04-26 | | Last modified: | 2018-05-04 | | Release date: | 2018-05-09 | | Identifier: | 3-(pyridin-4-yl)imidazo[1,2-b]pyridazine |
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 | | FZJ | | Name: | 3,3-dimethyl-6-[(pyrimidin-4-yl)amino]-2,3-dihydroimidazo[1,5-a]pyridine-1,5-dione | | Formula: | C13 H13 N5 O2 | | SMILES: | c1nccc(n1)NC2=CC=C3C(=O)NC(N3C2=O)(C)C | | InChi: | InChI=1S/C13H13N5O2/c1-13(2)17-11(19)9-4-3-8(12(20)18(9)13)16-10-5-6-14-7-15-10/h3-7H,1-2H3,(H,17,19)(H,14,15,16) | | Definition date: | 2018-04-30 | | Last modified: | 2018-05-04 | | Release date: | 2018-05-09 | | Identifier: | 3,3-dimethyl-6-[(pyrimidin-4-yl)amino]-2,3-dihydroimidazo[1,5-a]pyridine-1,5-dione |
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 | | KU7 | | Name: | 2-{(2S)-1-[(2-fluorophenoxy)acetyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide | | Formula: | C25 H25 F N4 O6 | | SMILES: | C=2(NC(C(=C(C(=O)NCCOc1ccccc1)N=2)O)=O)C3CCCN3C(COc4c(cccc4)F)=O | | InChi: | InChI=1S/C25H25FN4O6/c26-17-9-4-5-11-19(17)36-15-20(31)30-13-6-10-18(30)23-28-21(22(32)25(34)29-23)24(33)27-12-14-35-16-7-2-1-3-8-16/h1-5,7-9,11,18,32H,6,10,12-15H2,(H,27,33)(H,28,29,34)/t18-/m0/s1 | | Definition date: | 2017-06-27 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | 2-{(2S)-1-[(2-fluorophenoxy)acetyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide |
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 | | 80F | | Name: | (2R)-3-[[(4S)-3-aminocarbonyl-1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]-4H-pyridin-4-yl]sulfanyl]-2-azanyl-propanoic acid | | Formula: | C24 H34 N8 O16 P2 S | | SMILES: | N[CH](CS[CH]1C=CN(C=C1C(N)=O)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O)C(O)=O | | InChi: | InChI=1S/C24H34N8O16P2S/c25-10(24(38)39)6-51-13-1-2-31(3-9(13)20(27)37)22-17(35)15(33)11(46-22)4-44-49(40,41)48-50(42,43)45-5-12-16(34)18(36)23(47-12)32-8-30-14-19(26)28-7-29-21(14)32/h1-3,7-8,10-13,15-18,22-23,33-36H,4-6,25H2,(H2,27,37)(H,38,39)(H,40,41)(H,42,43)(H2,26,28,29)/t10-,11+,12+,13-,15+,16+,17+,18+,22+,23+/m0/s1 | | Definition date: | 2017-03-07 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | (2~{R})-3-[[(4~{S})-3-aminocarbonyl-1-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]-4~{H}-pyridin-4-yl]sulfanyl]-2-azanyl-propanoic acid |
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 | | K29 | | Name: | (3~{R})-8-cyclopropyl-5-oxidanylidene-7-(quinolin-3-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid | | Formula: | C21 H18 N2 O3 S | | SMILES: | OC(=O)[CH]1CSC2=C(C3CC3)C(=CC(=O)N12)Cc4cnc5ccccc5c4 | | InChi: | InChI=1S/C21H18N2O3S/c24-18-9-15(8-12-7-14-3-1-2-4-16(14)22-10-12)19(13-5-6-13)20-23(18)17(11-27-20)21(25)26/h1-4,7,9-10,13,17H,5-6,8,11H2,(H,25,26)/t17-/m0/s1 | | Definition date: | 2017-10-31 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | (3~{R})-8-cyclopropyl-5-oxidanylidene-7-(quinolin-3-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid |
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 | | 83X | | Name: | 1-[2,4,6-tris(oxidanyl)phenyl]ethanone | | Formula: | C8 H8 O4 | | SMILES: | CC(=O)c1c(O)cc(O)cc1O | | InChi: | InChI=1S/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H3 | | Definition date: | 2017-04-11 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | 1-[2,4,6-tris(oxidanyl)phenyl]ethanone |
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 | | 9P8 | | Name: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(pyridin-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol | | Formula: | C27 H40 N4 O16 | | SMILES: | OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(COCc5ccccn5)nn4)[CH]2O)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C27H40N4O16/c32-6-13-16(35)19(38)20(39)26(44-13)47-24-18(37)15(8-34)45-27(22(24)41)46-23-17(36)14(7-33)43-25(21(23)40)31-5-12(29-30-31)10-42-9-11-3-1-2-4-28-11/h1-5,13-27,32-41H,6-10H2/t13-,14-,15-,16-,17-,18-,19+,20-,21-,22-,23+,24+,25-,26+,27+/m1/s1 | | Definition date: | 2017-06-20 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(pyridin-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol |
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 | | 9PB | | Name: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-(naphthalen-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]-3,5-bis(oxidanyl)oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol | | Formula: | C32 H43 N3 O16 | | SMILES: | OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(COCc5ccc6ccccc6c5)nn4)[CH]2O)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C32H43N3O16/c36-9-18-21(39)24(42)25(43)31(48-18)51-29-23(41)20(11-38)49-32(27(29)45)50-28-22(40)19(10-37)47-30(26(28)44)35-8-17(33-34-35)13-46-12-14-5-6-15-3-1-2-4-16(15)7-14/h1-8,18-32,36-45H,9-13H2/t18-,19-,20-,21-,22-,23-,24+,25-,26-,27-,28+,29+,30-,31+,32+/m1/s1 | | Definition date: | 2017-06-20 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-(naphthalen-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]-3,5-bis(oxidanyl)oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol |
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 | | 9PH | | Name: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(phenylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol | | Formula: | C28 H41 N3 O16 | | SMILES: | OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(COCc5ccccc5)nn4)[CH]2O)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C28H41N3O16/c32-7-14-17(35)20(38)21(39)27(44-14)47-25-19(37)16(9-34)45-28(23(25)41)46-24-18(36)15(8-33)43-26(22(24)40)31-6-13(29-30-31)11-42-10-12-4-2-1-3-5-12/h1-6,14-28,32-41H,7-11H2/t14-,15-,16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26-,27+,28+/m1/s1 | | Definition date: | 2017-06-20 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(phenylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol |
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 | | 9PK | | Name: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(thiophen-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol | | Formula: | C26 H39 N3 O16 S | | SMILES: | OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(COCc5sccc5)nn4)[CH]2O)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C26H39N3O16S/c30-5-12-15(33)18(36)19(37)25(42-12)45-23-17(35)14(7-32)43-26(21(23)39)44-22-16(34)13(6-31)41-24(20(22)38)29-4-10(27-28-29)8-40-9-11-2-1-3-46-11/h1-4,12-26,30-39H,5-9H2/t12-,13-,14-,15-,16-,17-,18+,19-,20-,21-,22+,23+,24-,25+,26+/m1/s1 | | Definition date: | 2017-06-20 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(thiophen-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol |
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 | | 9PN | | Name: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(3-pyridin-1-ium-1-ylpropyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol | | Formula: | C28 H43 N4 O15 | | SMILES: | OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(CCC[n+]5ccccc5)nn4)[CH]2O)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C28H43N4O15/c33-10-14-17(36)20(39)21(40)27(44-14)47-25-19(38)16(12-35)45-28(23(25)42)46-24-18(37)15(11-34)43-26(22(24)41)32-9-13(29-30-32)5-4-8-31-6-2-1-3-7-31/h1-3,6-7,9,14-28,33-42H,4-5,8,10-12H2/q+1/t14-,15-,16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26-,27+,28+/m1/s1 | | Definition date: | 2017-06-20 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(3-pyridin-1-ium-1-ylpropyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol |
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 | | 9PT | | Name: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(3-quinolin-1-ium-1-ylpropyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol | | Formula: | C32 H45 N4 O15 | | SMILES: | OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(CCC[n+]5cccc6ccccc56)nn4)[CH]2O)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C32H45N4O15/c37-12-18-21(40)24(43)25(44)31(48-18)51-29-23(42)20(14-39)49-32(27(29)46)50-28-22(41)19(13-38)47-30(26(28)45)36-11-16(33-34-36)7-4-10-35-9-3-6-15-5-1-2-8-17(15)35/h1-3,5-6,8-9,11,18-32,37-46H,4,7,10,12-14H2/q+1/t18-,19-,20-,21-,22-,23-,24+,25-,26-,27-,28+,29+,30-,31+,32+/m1/s1 | | Definition date: | 2017-06-21 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(3-quinolin-1-ium-1-ylpropyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol |
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 | | 9PW | | Name: | [4-[[1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]-1,2,3-triazol-4-yl]methoxymethyl]phenyl]-oxidanyl-oxidanylidene-azanium | | Formula: | C28 H41 N4 O18 | | SMILES: | OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(COCc5ccc(cc5)[N+](O)=O)nn4)[CH]2O)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C28H41N4O18/c33-6-14-17(36)20(39)21(40)27(47-14)50-25-19(38)16(8-35)48-28(23(25)42)49-24-18(37)15(7-34)46-26(22(24)41)31-5-12(29-30-31)10-45-9-11-1-3-13(4-2-11)32(43)44/h1-5,14-28,33-42H,6-10H2,(H,43,44)/q+1/t14-,15-,16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26-,27+,28+/m1/s1 | | Definition date: | 2017-06-21 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | [4-[[1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]-1,2,3-triazol-4-yl]methoxymethyl]phenyl]-oxidanyl-oxidanylidene-azanium |
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 | | 9Q5 | | Name: | 5,6-bis(fluoranyl)-3-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]chromen-2-one | | Formula: | C30 H30 F3 N3 O11 S | | SMILES: | OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cccc(F)c4)[CH](O)[CH](OCC5=Cc6c(F)c(F)ccc6OC5=O)[CH]1O | | InChi: | InChI=1S/C30H30F3N3O11S/c31-14-3-1-2-12(6-14)17-8-36(35-34-17)22-23(39)19(9-37)46-29(25(22)41)48-30-26(42)27(24(40)20(10-38)47-30)44-11-13-7-15-18(45-28(13)43)5-4-16(32)21(15)33/h1-8,19-20,22-27,29-30,37-42H,9-11H2/t19-,20-,22+,23+,24+,25-,26-,27+,29+,30+/m1/s1 | | Definition date: | 2017-06-25 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | 5,6-bis(fluoranyl)-3-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]chromen-2-one |
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 | | 9ZJ | | Name: | (2R,4S)-6-chloro-4-(cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazine | | Formula: | C15 H13 Cl F3 N O | | SMILES: | C1C(C1)C#CC2(OC(C)Nc3c2cc(cc3)Cl)C(F)(F)F | | InChi: | InChI=1S/C15H13ClF3NO/c1-9-20-13-5-4-11(16)8-12(13)14(21-9,15(17,18)19)7-6-10-2-3-10/h4-5,8-10,20H,2-3H2,1H3/t9-,14+/m1/s1 | | Definition date: | 2017-06-29 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | (2R,4S)-6-chloro-4-(cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazine |
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 | | B6T | | Name: | 8-oxidanyl-6-phenyl-7-propan-2-yl-imidazo[1,2-b]pyridazine-3-carbonitrile | | Formula: | C16 H14 N4 O | | SMILES: | CC(C)c1c(O)c2ncc(C#N)n2nc1c3ccccc3 | | InChi: | InChI=1S/C16H14N4O/c1-10(2)13-14(11-6-4-3-5-7-11)19-20-12(8-17)9-18-16(20)15(13)21/h3-7,9-10,21H,1-2H3 | | Definition date: | 2017-09-19 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | 8-oxidanyl-6-phenyl-7-propan-2-yl-imidazo[1,2-b]pyridazine-3-carbonitrile |
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 | | B6W | | Name: | 2-chloranyl-~{N}-[2-[4-(3-cyano-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidin-5-yl)pyrazol-1-yl]ethyl]ethanamide | | Formula: | C17 H18 Cl N7 O2 | | SMILES: | CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3cnn(CCNC(=O)CCl)c3 | | InChi: | InChI=1S/C17H18ClN7O2/c1-10(2)14-15(23-16-11(6-19)7-22-25(16)17(14)27)12-8-21-24(9-12)4-3-20-13(26)5-18/h7-10,23H,3-5H2,1-2H3,(H,20,26) | | Definition date: | 2017-09-20 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | 2-chloranyl-~{N}-[2-[4-(3-cyano-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidin-5-yl)pyrazol-1-yl]ethyl]ethanamide |
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 | | B7K | | Name: | 7-oxidanylidene-6-propan-2-yl-5-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]-6~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile | | Formula: | C21 H23 N7 O2 | | SMILES: | CC(C)[CH]1C(=O)n2ncc(C#N)c2N=C1c3cnn(c3)C4CCN(CC4)C(=O)C=C | | InChi: | InChI=1S/C21H23N7O2/c1-4-17(29)26-7-5-16(6-8-26)27-12-15(11-23-27)19-18(13(2)3)21(30)28-20(25-19)14(9-22)10-24-28/h4,10-13,16,18H,1,5-8H2,2-3H3/t18-/m0/s1 | | Definition date: | 2017-09-20 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | 7-oxidanylidene-6-propan-2-yl-5-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]-6~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile |
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 | | B7Q | | Name: | 5-[1-[1-(2-chloranylethanoyl)piperidin-4-yl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile | | Formula: | C20 H22 Cl N7 O2 | | SMILES: | CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3cnn(c3)C4CCN(CC4)C(=O)CCl | | InChi: | InChI=1S/C20H22ClN7O2/c1-12(2)17-18(25-19-13(8-22)9-24-28(19)20(17)30)14-10-23-27(11-14)15-3-5-26(6-4-15)16(29)7-21/h9-12,15,25H,3-7H2,1-2H3 | | Definition date: | 2017-09-20 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | 5-[1-[1-(2-chloranylethanoyl)piperidin-4-yl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile |
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 | | BFW | | Name: | 4-N-Furfurylcytosine | | Formula: | C9 H9 N3 O2 | | SMILES: | O=C1NC(=CC=N1)NCc2occc2 | | InChi: | InChI=1S/C9H9N3O2/c13-9-10-4-3-8(12-9)11-6-7-2-1-5-14-7/h1-5H,6H2,(H2,10,11,12,13) | | Definition date: | 2017-10-01 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | 6-(furan-2-ylmethylamino)-1~{H}-pyrimidin-2-one |
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 | | BY8 | | Name: | (3~{R})-8-cyclopropyl-7-[(4-methylnaphthalen-1-yl)methyl]-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid | | Formula: | C23 H21 N O3 S | | SMILES: | Cc1ccc(CC2=CC(=O)N3[CH](CSC3=C2C4CC4)C(O)=O)c5ccccc15 | | InChi: | InChI=1S/C23H21NO3S/c1-13-6-7-15(18-5-3-2-4-17(13)18)10-16-11-20(25)24-19(23(26)27)12-28-22(24)21(16)14-8-9-14/h2-7,11,14,19H,8-10,12H2,1H3,(H,26,27)/t19-/m0/s1 | | Definition date: | 2017-10-31 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | (3~{R})-8-cyclopropyl-7-[(4-methylnaphthalen-1-yl)methyl]-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid |
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 | | BYK | | Name: | [(3~{R})-3-carboxy-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium | | Formula: | C21 H21 N2 O3 S | | SMILES: | C[NH+](C)C1=C2SC[CH](N2C(=O)C=C1Cc3cccc4ccccc34)C(O)=O | | InChi: | InChI=1S/C21H20N2O3S/c1-22(2)19-15(10-14-8-5-7-13-6-3-4-9-16(13)14)11-18(24)23-17(21(25)26)12-27-20(19)23/h3-9,11,17H,10,12H2,1-2H3,(H,25,26)/p+1/t17-/m0/s1 | | Definition date: | 2017-11-01 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | [(3~{R})-3-carboxy-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium |
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