 | | 0MW | | Name: | [2-(hexylamino)ethane-1,1-diyl]bis(phosphonic acid) | | Formula: | C8 H21 N O6 P2 | | SMILES: | O=P(O)(O)C(CNCCCCCC)P(=O)(O)O | | InChi: | InChI=1S/C8H21NO6P2/c1-2-3-4-5-6-9-7-8(16(10,11)12)17(13,14)15/h8-9H,2-7H2,1H3,(H2,10,11,12)(H2,13,14,15) | | Definition date: | 2012-03-08 | | Last modified: | 2013-01-11 | | Release date: | 2013-01-11 | | Identifier: | [2-(hexylamino)ethane-1,1-diyl]bis(phosphonic acid) |
|
 | | W2P | | Name: | N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-4-(dimethylamino)butanamide | | Formula: | C27 H28 Cl F3 N6 O2 | | SMILES: | FC(F)(F)c4cc(Oc1ccc(cc1Cl)Nc2ncnc3c2n(cc3)CCNC(=O)CCCN(C)C)ccc4 | | InChi: | InChI=1S/C27H28ClF3N6O2/c1-36(2)12-4-7-24(38)32-11-14-37-13-10-22-25(37)26(34-17-33-22)35-19-8-9-23(21(28)16-19)39-20-6-3-5-18(15-20)27(29,30)31/h3,5-6,8-10,13,15-17H,4,7,11-12,14H2,1-2H3,(H,32,38)(H,33,34,35) | | Definition date: | 2012-12-06 | | Last modified: | 2013-01-11 | | Release date: | 2013-01-11 | | Identifier: | N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-4-(dimethylamino)butanamide |
|
 | | W2R | | Name: | 1-{3-[2-chloro-4-({5-[2-(2-hydroxyethoxy)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl}amino)phenoxy]phenyl}-3-cyclohexylurea | | Formula: | C29 H33 Cl N6 O4 | | SMILES: | O=C(NC1CCCCC1)Nc5cccc(Oc2ccc(cc2Cl)Nc3ncnc4c3n(cc4)CCOCCO)c5 | | InChi: | InChI=1S/C29H33ClN6O4/c30-24-18-22(33-28-27-25(31-19-32-28)11-12-36(27)13-15-39-16-14-37)9-10-26(24)40-23-8-4-7-21(17-23)35-29(38)34-20-5-2-1-3-6-20/h4,7-12,17-20,37H,1-3,5-6,13-16H2,(H,31,32,33)(H2,34,35,38) | | Definition date: | 2012-12-11 | | Last modified: | 2013-01-11 | | Release date: | 2013-01-11 | | Identifier: | 1-{3-[2-chloro-4-({5-[2-(2-hydroxyethoxy)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl}amino)phenoxy]phenyl}-3-cyclohexylurea |
|
 | | X32 | | Name: | N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-phenylalanine | | Formula: | C24 H32 N3 O7 P | | SMILES: | O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C)Cc2ccccc2 | | InChi: | InChI=1S/C24H32N3O7P/c1-17(2)13-20(22(28)26-21(23(29)30)14-18-9-5-3-6-10-18)27-35(32,33)16-25-24(31)34-15-19-11-7-4-8-12-19/h3-12,17,20-21H,13-16H2,1-2H3,(H,25,31)(H,26,28)(H,29,30)(H2,27,32,33)/t20-,21-/m0/s1 | | Definition date: | 2012-01-18 | | Last modified: | 2013-01-11 | | Release date: | 2013-01-11 | | Identifier: | N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-phenylalanine |
|
 | | 2XP | | Name: | (2Z,4Z)-2-imino-6-oxohex-4-enoic acid | | Formula: | C6 H7 N O3 | | SMILES: | O=C(O)C(=[N@H])C/C=CC=O | | InChi: | InChI=1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-2,4,7H,3H2,(H,9,10)/b2-1-,7-5- | | Definition date: | 2012-05-23 | | Last modified: | 2013-01-11 | | Release date: | 2013-01-11 | | Identifier: | (2Z,4Z)-2-imino-6-oxohex-4-enoic acid |
|
 | | 5HC | | Name: | 2'-deoxy-5-(hydroxymethyl)cytidine 5'-(dihydrogen phosphate) | | Formula: | C10 H16 N3 O8 P | | SMILES: | O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C(=C1)CO)CC2O | | InChi: | InChI=1S/C10H16N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2,6-8,14-15H,1,3-4H2,(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1 | | Definition date: | 2012-08-22 | | Last modified: | 2013-01-11 | | Release date: | 2013-01-11 | | Identifier: | 2'-deoxy-5-(hydroxymethyl)cytidine 5'-(dihydrogen phosphate) |
|
 | | C4L | | Name: | N-butanoyl-L-homoserine | | Formula: | C8 H15 N O4 | | SMILES: | O=C(NC(C(=O)O)CCO)CCC | | InChi: | InChI=1S/C8H15NO4/c1-2-3-7(11)9-6(4-5-10)8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)/t6-/m0/s1 | | Definition date: | 2012-08-08 | | Last modified: | 2013-01-11 | | Release date: | 2013-01-11 | | Identifier: | N-butanoyl-L-homoserine |
|
 | | 933 | | Name: | 2-cyclopropyl-N-[(2S)-3,3-dimethylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide | | Formula: | C16 H22 N4 O | | SMILES: | O=C(c2c1nc(cnc1nc2)C3CC3)NC(C)C(C)(C)C | | InChi: | InChI=1S/C16H22N4O/c1-9(16(2,3)4)19-15(21)11-7-17-14-13(11)20-12(8-18-14)10-5-6-10/h7-10H,5-6H2,1-4H3,(H,17,18)(H,19,21)/t9-/m0/s1 | | Definition date: | 2012-11-12 | | Last modified: | 2013-01-11 | | Release date: | 2013-01-11 | | Identifier: | 2-cyclopropyl-N-[(2S)-3,3-dimethylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide |
|
 | | 0EN | | Name: | N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide | | Formula: | C26 H31 N3 O3 | | SMILES: | O=C(N(c1ccc(cc1)C(C)(C)C)C(c2cccnc2)C(=O)NC(C)(C)C)c3occc3 | | InChi: | InChI=1S/C26H31N3O3/c1-25(2,3)19-11-13-20(14-12-19)29(24(31)21-10-8-16-32-21)22(18-9-7-15-27-17-18)23(30)28-26(4,5)6/h7-17,22H,1-6H3,(H,28,30)/t22-/m1/s1 | | Definition date: | 2011-12-27 | | Last modified: | 2013-01-11 | | Release date: | 2013-01-11 | | Identifier: | N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide |
|
 | | 0F1 | | Name: | 3,6-dichloro-1-benzothiophene-2-carboxylic acid | | Formula: | C9 H4 Cl2 O2 S | | SMILES: | O=C(O)c2sc1cc(Cl)ccc1c2Cl | | InChi: | InChI=1S/C9H4Cl2O2S/c10-4-1-2-5-6(3-4)14-8(7(5)11)9(12)13/h1-3H,(H,12,13) | | Definition date: | 2011-12-30 | | Last modified: | 2013-01-11 | | Release date: | 2013-01-11 | | Identifier: | 3,6-dichloro-1-benzothiophene-2-carboxylic acid |
|
 | | FUU | | Name: | 2-(3-((3-(5-(furan-2-yl)-1,3,4-oxadiazol-2-yl)ureido)methyl)phenoxy)acetic acid | | Formula: | C16 H14 N4 O6 | | SMILES: | O=C(Nc1nnc(o1)c2occc2)NCc3cccc(OCC(=O)O)c3 | | InChi: | InChI=1S/C16H14N4O6/c21-13(22)9-25-11-4-1-3-10(7-11)8-17-15(23)18-16-20-19-14(26-16)12-5-2-6-24-12/h1-7H,8-9H2,(H,21,22)(H2,17,18,20,23) | | Definition date: | 2012-01-26 | | Last modified: | 2013-01-11 | | Release date: | 2013-01-11 | | Identifier: | {3-[({[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]carbamoyl}amino)methyl]phenoxy}acetic acid |
|
 | | G73 | | Name: | (2E)-3-[4-({6-[(4-methoxyphenyl)amino]-7H-purin-2-yl}amino)-3,5-dimethylphenyl]prop-2-enenitrile | | Formula: | C23 H21 N7 O | | SMILES: | N#CC=Cc1cc(c(c(c1)C)Nc2nc(c3c(n2)ncn3)Nc4ccc(OC)cc4)C | | InChi: | InChI=1S/C23H21N7O/c1-14-11-16(5-4-10-24)12-15(2)19(14)28-23-29-21-20(25-13-26-21)22(30-23)27-17-6-8-18(31-3)9-7-17/h4-9,11-13H,1-3H3,(H3,25,26,27,28,29,30)/b5-4+ | | Definition date: | 2012-11-28 | | Last modified: | 2013-01-11 | | Release date: | 2013-01-11 | | Identifier: | (2E)-3-[4-({6-[(4-methoxyphenyl)amino]-7H-purin-2-yl}amino)-3,5-dimethylphenyl]prop-2-enenitrile |
|
 | | HLD | | Name: | 4-oxo-4H-pyran-2,6-dicarboxylic acid | | Formula: | C7 H4 O6 | | SMILES: | O=C1C=C(OC(C(=O)O)=C1)C(=O)O | | InChi: | InChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12) | | Definition date: | 2012-03-05 | | Last modified: | 2013-01-11 | | Release date: | 2013-01-11 | | Identifier: | 4-oxo-4H-pyran-2,6-dicarboxylic acid |
|
 | | 19Q | | Name: | 2-cyclopropyl-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide | | Formula: | C15 H20 N4 O2 | | SMILES: | O=C(c2c1nc(cnc1nc2)C3CC3)NC(C)C(O)(C)C | | InChi: | InChI=1S/C15H20N4O2/c1-8(15(2,3)21)18-14(20)10-6-16-13-12(10)19-11(7-17-13)9-4-5-9/h6-9,21H,4-5H2,1-3H3,(H,16,17)(H,18,20)/t8-/m0/s1 | | Definition date: | 2012-11-12 | | Last modified: | 2013-01-11 | | Release date: | 2013-01-11 | | Identifier: | 2-cyclopropyl-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide |
|
 | | 19R | | Name: | 2-cyclopropyl-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide | | Formula: | C15 H20 N4 O2 | | SMILES: | O=C(c2c1nc(cnc1nc2)C3CC3)NC(C)C(O)(C)C | | InChi: | InChI=1S/C15H20N4O2/c1-8(15(2,3)21)18-14(20)10-6-16-13-12(10)19-11(7-17-13)9-4-5-9/h6-9,21H,4-5H2,1-3H3,(H,16,17)(H,18,20)/t8-/m1/s1 | | Definition date: | 2012-11-12 | | Last modified: | 2013-01-11 | | Release date: | 2013-01-11 | | Identifier: | 2-cyclopropyl-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide |
|
 | | 19S | | Name: | 2-cyclopropyl-N-[(2R)-1-oxo-1-(piperidin-1-yl)propan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide | | Formula: | C18 H23 N5 O2 | | SMILES: | O=C(N1CCCCC1)C(NC(=O)c3c2nc(cnc2nc3)C4CC4)C | | InChi: | InChI=1S/C18H23N5O2/c1-11(18(25)23-7-3-2-4-8-23)21-17(24)13-9-19-16-15(13)22-14(10-20-16)12-5-6-12/h9-12H,2-8H2,1H3,(H,19,20)(H,21,24)/t11-/m1/s1 | | Definition date: | 2012-11-12 | | Last modified: | 2013-01-11 | | Release date: | 2013-01-11 | | Identifier: | 2-cyclopropyl-N-[(2R)-1-oxo-1-(piperidin-1-yl)propan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide |
|
 | | 1BT | | Name: | (2E)-3-(4-{[6-(1,3-benzothiazol-5-ylamino)-9H-purin-2-yl]amino}-3,5-dimethylphenyl)prop-2-enenitrile | | Formula: | C23 H18 N8 S | | SMILES: | N#CC=Cc1cc(c(c(c1)C)Nc3nc2c(ncn2)c(n3)Nc4cc5ncsc5cc4)C | | InChi: | InChI=1S/C23H18N8S/c1-13-8-15(4-3-7-24)9-14(2)19(13)29-23-30-21-20(25-11-26-21)22(31-23)28-16-5-6-18-17(10-16)27-12-32-18/h3-6,8-12H,1-2H3,(H3,25,26,28,29,30,31)/b4-3+ | | Definition date: | 2012-11-28 | | Last modified: | 2013-01-11 | | Release date: | 2013-01-11 | | Identifier: | (2E)-3-(4-{[6-(1,3-benzothiazol-5-ylamino)-9H-purin-2-yl]amino}-3,5-dimethylphenyl)prop-2-enenitrile |
|
 | | A44 | | Name: | 2'-O-METHYOXYETHYL-ADENOSINE 5'-MONOPHOSPHATE | | Formula: | C13 H20 N5 O8 P | | SMILES: | O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(OCCOC)C3O | | InChi: | InChI=1S/C13H20N5O8P/c1-23-2-3-24-10-9(19)7(4-25-27(20,21)22)26-13(10)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19H,2-4H2,1H3,(H2,14,15,16)(H2,20,21,22)/t7-,9-,10-,13-/m1/s1 | | Definition date: | 1999-05-12 | | Last modified: | 2013-01-10 | | Identifier: | 2'-O-(2-methoxyethyl)adenosine 5'-(dihydrogen phosphate) |
|
 | | T39 | | Name: | 2'-O-METHOXYETHYLENE THYMIDINE 5'-MONOPHOSPHATE | | Formula: | C13 H21 N2 O10 P | | SMILES: | O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)C(OCCOC)C2O | | InChi: | InChI=1S/C13H21N2O10P/c1-7-5-15(13(18)14-11(7)17)12-10(23-4-3-22-2)9(16)8(25-12)6-24-26(19,20)21/h5,8-10,12,16H,3-4,6H2,1-2H3,(H,14,17,18)(H2,19,20,21)/t8-,9-,10-,12-/m1/s1 | | Definition date: | 1998-07-29 | | Last modified: | 2013-01-10 | | Identifier: | 2'-O-(2-methoxyethyl)-5-methyluridine 5'-(dihydrogen phosphate) |
|
 | | G48 | | Name: | 2'-O-METHYOXYETHYL-GUANOSINE-5'-MONOPHOSPHATE | | Formula: | C13 H20 N5 O9 P | | SMILES: | O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(OCCOC)C3O | | InChi: | InChI=1S/C13H20N5O9P/c1-24-2-3-25-9-8(19)6(4-26-28(21,22)23)27-12(9)18-5-15-7-10(18)16-13(14)17-11(7)20/h5-6,8-9,12,19H,2-4H2,1H3,(H2,21,22,23)(H3,14,16,17,20)/t6-,8-,9-,12-/m1/s1 | | Definition date: | 1999-05-12 | | Last modified: | 2013-01-10 | | Identifier: | 2'-O-(2-methoxyethyl)guanosine 5'-(dihydrogen phosphate) |
|
 | | LP4 | | Name: | 2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phosphono-beta-D-glucopyranose | | Formula: | C34 H66 N O12 P | | SMILES: | O=P(O)(O)OC1C(OC(O)C(NC(=O)CC(O)CCCCCCCCCCC)C1OC(=O)CC(O)CCCCCCCCCCC)CO | | InChi: | InChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(47-48(42,43)44)28(25-36)45-34(31)41)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/t26-,27-,28-,31-,32-,33-,34-/m1/s1 | | Definition date: | 2006-12-26 | | Last modified: | 2013-01-08 | | Identifier: | 2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phosphono-beta-D-glucopyranose |
|
 | | LBF | | Name: | Leptomycin B | | Formula: | C33 H48 O6 | | SMILES: | O=C(O)C=C(/C)CC(C)C(O)C(C(=O)C(/C=C(/C=C/CC(/C=C(C=CC1OC(=O)C=CC1C)CC)C)C)C)C | | InChi: | InChI=1S/C33H48O6/c1-9-28(14-15-29-24(5)13-16-31(36)39-29)19-22(3)12-10-11-21(2)17-25(6)32(37)27(8)33(38)26(7)18-23(4)20-30(34)35/h10-11,13-17,19-20,22,24-27,29,33,38H,9,12,18H2,1-8H3,(H,34,35)/b11-10+,15-14+,21-17+,23-20+,28-19-/t22-,24+,25-,26+,27-,29+,33-/m1/s1 | | Definition date: | 2012-10-11 | | Last modified: | 2013-01-04 | | Release date: | 2013-01-04 | | Identifier: | (2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid |
|
 | | LMB | | Name: | Leptomycin B, bound form | | Formula: | C33 H52 O7 | | SMILES: | O=C(O)CCC(C)C(O)/C=C/C(=CC(C)C/C=C/C(=C/C(C(=O)C(C)C(O)C(C)CC(=CC(=O)O)C)C)C)CC | | InChi: | InChI=1S/C33H52O7/c1-9-28(14-15-29(34)24(5)13-16-30(35)36)19-22(3)12-10-11-21(2)17-25(6)32(39)27(8)33(40)26(7)18-23(4)20-31(37)38/h10-11,14-15,17,19-20,22,24-27,29,33-34,40H,9,12-13,16,18H2,1-8H3,(H,35,36)(H,37,38)/b11-10+,15-14+,21-17+,23-20+,28-19-/t22-,24+,25-,26+,27-,29+,33-/m1/s1 | | Definition date: | 2012-10-11 | | Last modified: | 2013-01-04 | | Release date: | 2013-01-04 | | Identifier: | (2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E,20R,21S)-17-ethyl-6,20-dihydroxy-3,5,7,9,11,15,21-heptamethyl-8-oxotetracosa-2,10,12,16,18-pentaenedioic acid |
|
 | | 10E | | Name: | (2E)-4-amino-3-methylbut-2-en-1-yl trihydrogen diphosphate | | Formula: | C5 H13 N O7 P2 | | SMILES: | O=P(O)(O)OP(=O)(OCC=C(/C)CN)O | | InChi: | InChI=1S/C5H13NO7P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2H,3-4,6H2,1H3,(H,10,11)(H2,7,8,9)/b5-2+ | | Definition date: | 2012-09-19 | | Last modified: | 2013-01-04 | | Release date: | 2013-01-04 | | Identifier: | (2E)-4-amino-3-methylbut-2-en-1-yl trihydrogen diphosphate |
|
 | | 10G | | Name: | (2E)-3-methyl-4-sulfanylbut-2-en-1-yl trihydrogen diphosphate | | Formula: | C5 H12 O7 P2 S | | SMILES: | O=P(OP(=O)(OC/C=C(C)CS)O)(O)O | | InChi: | InChI=1S/C5H12O7P2S/c1-5(4-15)2-3-11-14(9,10)12-13(6,7)8/h2,15H,3-4H2,1H3,(H,9,10)(H2,6,7,8)/b5-2+ | | Definition date: | 2012-09-19 | | Last modified: | 2013-01-04 | | Release date: | 2013-01-04 | | Identifier: | (2E)-3-methyl-4-sulfanylbut-2-en-1-yl trihydrogen diphosphate |
|
