 | | 5U1 | | Name: | 2-amino-6-methyl-5-(propan-2-yloxy)-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium | | Formula: | C9 H14 N5 O | | SMILES: | n1c(OC(C)C)c(c[n+]2nc(N)nc12)C | | InChi: | InChI=1S/C9H13N5O/c1-5(2)15-7-6(3)4-14-9(11-7)12-8(10)13-14/h4-5H,1-3H3,(H2,10,13)/p+1 | | Definition date: | 2014-12-04 | | Last modified: | 2015-10-09 | | Release date: | 2015-10-14 | | Identifier: | 2-amino-6-methyl-5-(propan-2-yloxy)-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium |
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 | | X2P | | Name: | (1R,2R,5S)-8'-(3-chloro-4-fluorobenzyl)-6'-hydroxy-2'-[(2S)-2-hydroxypropyl]-9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'H)-trione | | Formula: | C25 H25 Cl F N3 O5 | | SMILES: | N13C5(N(CC(C)O)C(C1=C4CCN(Cc2ccc(F)c(c2)Cl)C(C4=C(C3=O)O)=O)=O)CCC6CC56 | | InChi: | InChI=1S/C25H25ClFN3O5/c1-12(31)10-29-23(34)20-15-5-7-28(11-13-2-3-18(27)17(26)8-13)22(33)19(15)21(32)24(35)30(20)25(29)6-4-14-9-16(14)25/h2-3,8,12,14,16,31-32H,4-7,9-11H2,1H3/t12-,14-,16+,25+/m0/s1 | | Definition date: | 2015-05-14 | | Last modified: | 2015-10-02 | | Release date: | 2015-10-07 | | Identifier: | (1R,2R,5S)-8'-(3-chloro-4-fluorobenzyl)-6'-hydroxy-2'-[(2S)-2-hydroxypropyl]-9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'H)-trione |
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 | | 50H | | Name: | 3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzamide | | Formula: | C21 H19 N5 O3 | | SMILES: | n1c(cn3ccnc3c1Nc2ccc(OC)c(OC)c2)c4cc(C(=O)N)ccc4 | | InChi: | InChI=1S/C21H19N5O3/c1-28-17-7-6-15(11-18(17)29-2)24-20-21-23-8-9-26(21)12-16(25-20)13-4-3-5-14(10-13)19(22)27/h3-12H,1-2H3,(H2,22,27)(H,24,25) | | Definition date: | 2015-07-07 | | Last modified: | 2015-10-02 | | Release date: | 2015-10-07 | | Identifier: | 3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzamide |
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 | | 50J | | Name: | 3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}-N-[4-(methylcarbamoyl)phenyl]benzamide | | Formula: | C29 H26 N6 O4 | | SMILES: | CNC(=O)c1ccc(cc1)NC(c2cc(ccc2)c5cn3ccnc3c(Nc4ccc(c(c4)OC)OC)n5)=O | | InChi: | InChI=1S/C29H26N6O4/c1-30-28(36)18-7-9-21(10-8-18)33-29(37)20-6-4-5-19(15-20)23-17-35-14-13-31-27(35)26(34-23)32-22-11-12-24(38-2)25(16-22)39-3/h4-17H,1-3H3,(H,30,36)(H,32,34)(H,33,37) | | Definition date: | 2015-07-07 | | Last modified: | 2015-10-02 | | Release date: | 2015-10-07 | | Identifier: | 3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}-N-[4-(methylcarbamoyl)phenyl]benzamide |
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 | | 4RT | | Name: | (1R,2S,5R)-8'-(3-chloro-4-fluorobenzyl)-6'-hydroxy-1-(hydroxymethyl)-2'-methyl-9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'H)-trione | | Formula: | C24 H23 Cl F N3 O5 | | SMILES: | N13C5(N(C)C(C1=C4CCN(Cc2ccc(F)c(Cl)c2)C(=O)C4=C(C3=O)O)=O)C6(C(CC5)C6)CO | | InChi: | InChI=1S/C24H23ClFN3O5/c1-27-21(33)18-14-5-7-28(10-12-2-3-16(26)15(25)8-12)20(32)17(14)19(31)22(34)29(18)24(27)6-4-13-9-23(13,24)11-30/h2-3,8,13,30-31H,4-7,9-11H2,1H3/t13-,23-,24+/m1/s1 | | Definition date: | 2015-05-15 | | Last modified: | 2015-10-02 | | Release date: | 2015-10-07 | | Identifier: | (1R,2S,5R)-8'-(3-chloro-4-fluorobenzyl)-6'-hydroxy-1-(hydroxymethyl)-2'-methyl-9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'H)-trione |
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 | | 191 | | Name: | PROPIONYL COENZYME A | | Formula: | C24 H41 N7 O17 P3 S | | SMILES: | CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(C1OP(O)(=O)O)O)[N+]=2C=NC=3C=2N=CNC=3N | | InChi: | InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H8,25,26,27,28,29,32,36,37,38,39,40,41,42,43)/p+1/t13-,17-,18-,19-,23-/m1/s1 | | Definition date: | 2004-10-26 | | Last modified: | 2015-09-22 | | Identifier: | 6-amino-9-{(2R,3R,4S,5R)-3-hydroxy-4-(phosphonooxy)-5-[(3S,5S,9S)-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphahenicos-1-yl]tetrahydrofuran-2-yl}-1H-purin-9-ium (non-preferred name) |
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 | | C1I | | Name: | CORTISTATIN A | | Formula: | C30 H36 N2 O3 | | SMILES: | OC5C4=CC7=CCC3(C(c2cc1cnccc1cc2)CCC3C76OC4(CC(N(C)C)C5O)CC6)C | | InChi: | InChI=1S/C30H36N2O3/c1-28-10-8-21-15-23-26(33)27(34)24(32(2)3)16-29(23)11-12-30(21,35-29)25(28)7-6-22(28)19-5-4-18-9-13-31-17-20(18)14-19/h4-5,8-9,13-15,17,22,24-27,33-34H,6-7,10-12,16H2,1-3H3/t22-,24+,25-,26-,27-,28-,29-,30-/m1/s1 | | Definition date: | 2014-02-27 | | Last modified: | 2015-09-18 | | Release date: | 2015-09-23 | | Identifier: | (1R,2R,3S,5R,17alpha)-3-(dimethylamino)-17-(isoquinolin-7-yl)-5,8-epoxy-9,19-cyclo-9,10-secoandrosta-9(11),10-diene-1,2-diol |
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 | | 3WF | | Name: | Ethinyl estradiol | | Formula: | C20 H24 O2 | | SMILES: | Oc1cc4c(cc1)C3CCC2(C(CCC2(C#C)O)C3CC4)C | | InChi: | InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1 | | Definition date: | 2014-11-26 | | Last modified: | 2015-09-04 | | Release date: | 2015-09-09 | | Identifier: | (9beta,13alpha,14beta,17alpha)-17-ethynylestra-1(10),2,4-triene-3,17-diol |
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 | | 52O | | Name: | pivalyl-coenzyme A | | Formula: | C26 H44 N7 O17 P3 S | | SMILES: | OC3C(n1c2c(nc1)c(N)ncn2)OC(COP(OP(OCC(C)(C(O)C(NCCC(NCCSC(C(C)(C)C)=O)=O)=O)C)(=O)O)(O)=O)C3OP(O)(=O)O | | InChi: | InChI=1S/C26H44N7O17P3S/c1-25(2,3)24(38)54-9-8-28-15(34)6-7-29-22(37)19(36)26(4,5)11-47-53(44,45)50-52(42,43)46-10-14-18(49-51(39,40)41)17(35)23(48-14)33-13-32-16-20(27)30-12-31-21(16)33/h12-14,17-19,23,35-36H,6-11H2,1-5H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14-,17-,18-,19+,23-/m1/s1 | | Definition date: | 2015-07-16 | | Last modified: | 2015-09-04 | | Release date: | 2015-09-09 | | Identifier: | S-{(3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} 2,2-dimethylpropanethioate (non-preferred name) |
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 | | 4VF | | Name: | 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1(2H)-one | | Formula: | C24 H26 Cl N5 O3 | | SMILES: | c32n(CCN(C(CO)c1cc(ccc1)Cl)C2=O)cc(c3)c5nc(NC4CCOCC4)ncc5 | | InChi: | InChI=1S/C24H26ClN5O3/c25-18-3-1-2-16(12-18)22(15-31)30-9-8-29-14-17(13-21(29)23(30)32)20-4-7-26-24(28-20)27-19-5-10-33-11-6-19/h1-4,7,12-14,19,22,31H,5-6,8-11,15H2,(H,26,27,28)/t22-/m1/s1 | | Definition date: | 2015-06-05 | | Last modified: | 2015-09-04 | | Release date: | 2015-09-09 | | Identifier: | 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1(2H)-one |
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 | | 4VG | | Name: | 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-1-one | | Formula: | C25 H28 Cl N5 O3 | | SMILES: | c15n(CCCN(C1=O)C(CO)c2cc(ccc2)Cl)cc(c4nc(NC3CCOCC3)ncc4)c5 | | InChi: | InChI=1S/C25H28ClN5O3/c26-19-4-1-3-17(13-19)23(16-32)31-10-2-9-30-15-18(14-22(30)24(31)33)21-5-8-27-25(29-21)28-20-6-11-34-12-7-20/h1,3-5,8,13-15,20,23,32H,2,6-7,9-12,16H2,(H,27,28,29)/t23-/m1/s1 | | Definition date: | 2015-06-05 | | Last modified: | 2015-09-04 | | Release date: | 2015-09-09 | | Identifier: | 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-1-one |
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 | | 4VJ | | Name: | 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-(2-{[(1S,3R)-3-hydroxycyclopentyl]amino}pyrimidin-4-yl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-1-one | | Formula: | C25 H28 Cl N5 O3 | | SMILES: | O=C4N(CCCn3cc(c2nc(NC1CCC(C1)O)ncc2)cc34)C(CO)c5cc(ccc5)Cl | | InChi: | InChI=1S/C25H28ClN5O3/c26-18-4-1-3-16(11-18)23(15-32)31-10-2-9-30-14-17(12-22(30)24(31)34)21-7-8-27-25(29-21)28-19-5-6-20(33)13-19/h1,3-4,7-8,11-12,14,19-20,23,32-33H,2,5-6,9-10,13,15H2,(H,27,28,29)/t19-,20+,23+/m0/s1 | | Definition date: | 2015-06-05 | | Last modified: | 2015-09-04 | | Release date: | 2015-09-09 | | Identifier: | 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-(2-{[(1S,3R)-3-hydroxycyclopentyl]amino}pyrimidin-4-yl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-1-one |
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 | | 4VD | | Name: | N-[5-({[(3-fluorophenyl)carbamoyl]amino}methyl)-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide | | Formula: | C23 H20 F N5 O2 | | SMILES: | Cc2ccc(CNC(=O)Nc1cccc(c1)F)cc2NC(=O)c4n3c(cccc3)nc4 | | InChi: | InChI=1S/C23H20FN5O2/c1-15-8-9-16(13-26-23(31)27-18-6-4-5-17(24)12-18)11-19(15)28-22(30)20-14-25-21-7-2-3-10-29(20)21/h2-12,14H,13H2,1H3,(H,28,30)(H2,26,27,31) | | Definition date: | 2015-06-05 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | N-[5-({[(3-fluorophenyl)carbamoyl]amino}methyl)-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide |
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 | | 4VE | | Name: | N-(5-{(1S)-1-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl}-2-methylphenyl)imidazo[1,2-a]pyridine-3-carboxamide | | Formula: | C24 H20 F N5 O2 | | SMILES: | CC(Nc1oc2c(n1)cc(cc2)F)c5ccc(C)c(NC(=O)c4n3c(cccc3)nc4)c5 | | InChi: | InChI=1S/C24H20FN5O2/c1-14-6-7-16(15(2)27-24-29-19-12-17(25)8-9-21(19)32-24)11-18(14)28-23(31)20-13-26-22-5-3-4-10-30(20)22/h3-13,15H,1-2H3,(H,27,29)(H,28,31)/t15-/m0/s1 | | Definition date: | 2015-06-05 | | Last modified: | 2015-07-31 | | Release date: | 2015-08-05 | | Identifier: | N-(5-{(1S)-1-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl}-2-methylphenyl)imidazo[1,2-a]pyridine-3-carboxamide |
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 | | 4VR | | Name: | 2-[(4-bromobenzyl)amino]-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one | | Formula: | C15 H16 Br N5 O | | SMILES: | CCCC3=CC(=O)n2nc(NCc1ccc(cc1)Br)nc2N3 | | InChi: | InChI=1S/C15H16BrN5O/c1-2-3-12-8-13(22)21-15(18-12)19-14(20-21)17-9-10-4-6-11(16)7-5-10/h4-8H,2-3,9H2,1H3,(H2,17,18,19,20) | | Definition date: | 2015-06-08 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | 2-[(4-bromobenzyl)amino]-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one |
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 | | 4VS | | Name: | 5-ethyl-2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile | | Formula: | C10 H10 N4 O | | SMILES: | N#Cc1c2n(nc1C)C(=O)C=C(N2)CC | | InChi: | InChI=1S/C10H10N4O/c1-3-7-4-9(15)14-10(12-7)8(5-11)6(2)13-14/h4,12H,3H2,1-2H3 | | Definition date: | 2015-06-08 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | 5-ethyl-2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile |
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 | | 4VT | | Name: | 5-benzyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile | | Formula: | C14 H10 N4 O | | SMILES: | O=C2C=C(Cc1ccccc1)Nc3n2ncc3C#N | | InChi: | InChI=1S/C14H10N4O/c15-8-11-9-16-18-13(19)7-12(17-14(11)18)6-10-4-2-1-3-5-10/h1-5,7,9,17H,6H2 | | Definition date: | 2015-06-08 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | 5-benzyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile |
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 | | 4W4 | | Name: | 5-butyl-2-[(4-chloro-2-fluorobenzyl)amino]-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile | | Formula: | C18 H17 Cl F N5 O | | SMILES: | CCCCC3=CC(=O)n2nc(NCc1ccc(cc1F)Cl)c(c2N3)C#N | | InChi: | InChI=1S/C18H17ClFN5O/c1-2-3-4-13-8-16(26)25-18(23-13)14(9-21)17(24-25)22-10-11-5-6-12(19)7-15(11)20/h5-8,23H,2-4,10H2,1H3,(H,22,24) | | Definition date: | 2015-06-09 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | 5-butyl-2-[(4-chloro-2-fluorobenzyl)amino]-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile |
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 | | 4W6 | | Name: | 7-oxo-2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-5-propyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile | | Formula: | C16 H19 N5 O2 | | SMILES: | CCCC3=CC(=O)n2nc(CC(=O)N1CCCC1)c(c2N3)C#N | | InChi: | InChI=1S/C16H19N5O2/c1-2-5-11-8-15(23)21-16(18-11)12(10-17)13(19-21)9-14(22)20-6-3-4-7-20/h8,18H,2-7,9H2,1H3 | | Definition date: | 2015-06-09 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | 7-oxo-2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-5-propyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile |
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 | | 775 | | Name: | 2-[(4-chlorobenzyl)amino]-7-oxo-5-propyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile | | Formula: | C17 H16 Cl N5 O | | SMILES: | CCCC=1Nc2n(C(C=1)=O)nc(c2C#N)NCc3ccc(Cl)cc3 | | InChi: | InChI=1S/C17H16ClN5O/c1-2-3-13-8-15(24)23-17(21-13)14(9-19)16(22-23)20-10-11-4-6-12(18)7-5-11/h4-8,21H,2-3,10H2,1H3,(H,20,22) | | Definition date: | 2015-06-08 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | 2-[(4-chlorobenzyl)amino]-7-oxo-5-propyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile |
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 | | 39L | | Name: | [1-fluoro-2-(imidazo[1,2-a]pyridin-3-yl)ethane-1,1-diyl]bis(phosphonic acid) | | Formula: | C9 H11 F N2 O6 P2 | | SMILES: | O=P(O)(O)C(F)(P(=O)(O)O)Cc1cnc2ccccn12 | | InChi: | InChI=1S/C9H11FN2O6P2/c10-9(19(13,14)15,20(16,17)18)5-7-6-11-8-3-1-2-4-12(7)8/h1-4,6H,5H2,(H2,13,14,15)(H2,16,17,18) | | Definition date: | 2014-07-10 | | Last modified: | 2015-06-19 | | Release date: | 2015-06-24 | | Identifier: | [1-fluoro-2-(imidazo[1,2-a]pyridin-3-yl)ethane-1,1-diyl]bis(phosphonic acid) |
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 | | 40P | | Name: | Pinnatoxin A | | Formula: | C41 H61 N O9 | | SMILES: | O=C(O)C8=CC3C1(C(=NCC(C)C(C)C1)CCC/C(=C)CC7OC6(OC2(OC(CCC2)CC45OC3C(O4)C(O)C(C)C5)CC6)C(O)(CC7)C)CC8 | | InChi: | InChI=1S/C41H61NO9/c1-24-8-6-10-32-38(20-25(2)27(4)23-42-32)15-11-28(36(44)45)19-31(38)34-35-33(43)26(3)21-40(49-34,50-35)22-30-9-7-13-39(47-30)16-17-41(51-39)37(5,46)14-12-29(18-24)48-41/h19,25-27,29-31,33-35,43,46H,1,6-18,20-23H2,2-5H3,(H,44,45)/t25-,26+,27-,29-,30+,31+,33+,34-,35+,37+,38+,39+,40+,41+/m0/s1 | | Definition date: | 2015-01-06 | | Last modified: | 2015-05-29 | | Release date: | 2015-06-03 | | Identifier: | (1R,3R,7R,10R,11R,14S,23R,24S,26R,31S,32S,33R,34R,35R)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1~1,33~.1~3,7~.1~7,10~.1~10,14~.0~20,26~.0~26,31~]hentetraconta-20,29-diene-29-carboxylic acid (non-preferred name) |
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 | | 4L4 | | Name: | Hygromycin A | | Formula: | C23 H29 N O12 | | SMILES: | CC(=O)C1OC(C(C1O)O)Oc2c(cc(cc2)[C@H]=C(C(NC4C(C3OCOC3C(O)C4O)O)=O)C)O | | InChi: | InChI=1S/C23H29NO12/c1-8(22(32)24-13-14(27)16(29)21-20(15(13)28)33-7-34-21)5-10-3-4-12(11(26)6-10)35-23-18(31)17(30)19(36-23)9(2)25/h3-6,13-21,23,26-31H,7H2,1-2H3,(H,24,32)/b8-5+/t13-,14-,15+,16+,17+,18+,19-,20-,21+,23-/m1/s1 | | Definition date: | 2015-04-06 | | Last modified: | 2015-05-29 | | Release date: | 2015-06-03 | | Identifier: | (2E)-3-{4-[(6-deoxy-beta-D-arabino-hexofuranosyl-5-ulose)oxy]-3-hydroxyphenyl}-2-methyl-N-[(3aR,4S,5R,6R,7S,7aS)-4,6,7-trihydroxyhexahydro-1,3-benzodioxol-5-yl]prop-2-enamide |
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 | | 1WA | | Name: | 2-amino-8-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-hydroxy-1H-imidazo[1,2-a][1,3,5]triazine-5,8-diium | | Formula: | C10 H16 N5 O7 P | | SMILES: | O=P(O)(O)OCC3OC([n+]2c1NC(=NC(O)=[n+]1cc2)N)CC3O | | InChi: | InChI=1S/C10H14N5O7P/c11-8-12-9-14(1-2-15(9)10(17)13-8)7-3-5(16)6(22-7)4-21-23(18,19)20/h1-2,5-7,16H,3-4H2,(H4,11,13,17,18,19,20)/p+2/t5-,6+,7+/m0/s1 | | Definition date: | 2013-06-28 | | Last modified: | 2015-05-22 | | Release date: | 2015-05-27 | | Identifier: | 2-amino-8-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-hydroxy-1H-imidazo[1,2-a][1,3,5]triazine-5,8-diium |
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 | | XPY | | Name: | 5-{[(1R,2S)-2-aminocyclohexyl]amino}-N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide | | Formula: | C18 H21 F3 N8 O | | SMILES: | FC(F)(F)c1nn(cc1NC(=O)c2c3nc(ccn3nc2)NC4CCCCC4N)C | | InChi: | InChI=1S/C18H21F3N8O/c1-28-9-13(15(27-28)18(19,20)21)25-17(30)10-8-23-29-7-6-14(26-16(10)29)24-12-5-3-2-4-11(12)22/h6-9,11-12H,2-5,22H2,1H3,(H,24,26)(H,25,30)/t11-,12+/m0/s1 | | Definition date: | 2015-02-17 | | Last modified: | 2015-05-15 | | Release date: | 2015-05-20 | | Identifier: | 5-{[(1R,2S)-2-aminocyclohexyl]amino}-N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide |
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