 | | HW1 | | Name: | 6-[5-({(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}oxy)pentyl]-4-methylpyridin-2-amine | | Formula: | C22 H33 N5 O | | SMILES: | O(CCCCCc1nc(N)cc(c1)C)C2C(CNC2)Cc3nc(N)cc(c3)C | | InChi: | InChI=1S/C22H33N5O/c1-15-8-18(26-21(23)10-15)6-4-3-5-7-28-20-14-25-13-17(20)12-19-9-16(2)11-22(24)27-19/h8-11,17,20,25H,3-7,12-14H2,1-2H3,(H2,23,26)(H2,24,27)/t17-,20+/m1/s1 | | Definition date: | 2012-05-09 | | Last modified: | 2012-07-06 | | Identifier: | 6-[5-({(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}oxy)pentyl]-4-methylpyridin-2-amine |
|
 | | HW4 | | Name: | 6-{[(3S,4S)-4-{[5-(3-fluorophenyl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine | | Formula: | C22 H30 F N3 O | | SMILES: | Fc1cccc(c1)CCCCCOC2C(CNC2)Cc3nc(N)cc(c3)C | | InChi: | InChI=1S/C22H30FN3O/c1-16-10-20(26-22(24)11-16)13-18-14-25-15-21(18)27-9-4-2-3-6-17-7-5-8-19(23)12-17/h5,7-8,10-12,18,21,25H,2-4,6,9,13-15H2,1H3,(H2,24,26)/t18-,21+/m0/s1 | | Definition date: | 2011-11-21 | | Last modified: | 2012-07-06 | | Identifier: | 6-{[(3S,4S)-4-{[5-(3-fluorophenyl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
|
 | | HW5 | | Name: | 6-{[(3S,4S)-4-{[(4E)-5-(3-fluorophenyl)pent-4-en-1-yl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine | | Formula: | C22 H28 F N3 O | | SMILES: | Fc1cccc(c1)C=CCCCOC2C(CNC2)Cc3nc(N)cc(c3)C | | InChi: | InChI=1S/C22H28FN3O/c1-16-10-20(26-22(24)11-16)13-18-14-25-15-21(18)27-9-4-2-3-6-17-7-5-8-19(23)12-17/h3,5-8,10-12,18,21,25H,2,4,9,13-15H2,1H3,(H2,24,26)/b6-3+/t18-,21+/m0/s1 | | Definition date: | 2011-11-22 | | Last modified: | 2012-07-06 | | Identifier: | 6-{[(3S,4S)-4-{[(4E)-5-(3-fluorophenyl)pent-4-en-1-yl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
|
 | | HW6 | | Name: | 6-{[(3R,4R)-4-{[5-(3-chloro-5-fluorophenyl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine | | Formula: | C22 H29 Cl F N3 O | | SMILES: | Fc1cc(cc(Cl)c1)CCCCCOC2C(CNC2)Cc3nc(N)cc(c3)C | | InChi: | InChI=1S/C22H29ClFN3O/c1-15-7-20(27-22(25)8-15)11-17-13-26-14-21(17)28-6-4-2-3-5-16-9-18(23)12-19(24)10-16/h7-10,12,17,21,26H,2-6,11,13-14H2,1H3,(H2,25,27)/t17-,21+/m1/s1 | | Definition date: | 2011-11-23 | | Last modified: | 2012-07-06 | | Identifier: | 6-{[(3R,4R)-4-{[5-(3-chloro-5-fluorophenyl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
|
 | | HW7 | | Name: | 6-({(3R,4R)-4-[4-(3-chloro-5-fluorophenoxy)butoxy]pyrrolidin-3-yl}methyl)-4-methylpyridin-2-amine | | Formula: | C21 H27 Cl F N3 O2 | | SMILES: | Fc3cc(OCCCCOC1C(CNC1)Cc2nc(N)cc(c2)C)cc(Cl)c3 | | InChi: | InChI=1S/C21H27ClFN3O2/c1-14-6-18(26-21(24)7-14)8-15-12-25-13-20(15)28-5-3-2-4-27-19-10-16(22)9-17(23)11-19/h6-7,9-11,15,20,25H,2-5,8,12-13H2,1H3,(H2,24,26)/t15-,20+/m1/s1 | | Definition date: | 2011-11-23 | | Last modified: | 2012-07-06 | | Identifier: | 6-({(3R,4R)-4-[4-(3-chloro-5-fluorophenoxy)butoxy]pyrrolidin-3-yl}methyl)-4-methylpyridin-2-amine |
|
 | | HW8 | | Name: | 4-methyl-6-{[(3R,4R)-4-{[5-(pyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}pyridin-2-amine | | Formula: | C21 H30 N4 O | | SMILES: | O(CCCCCc1ncccc1)C2C(CNC2)Cc3nc(N)cc(c3)C | | InChi: | InChI=1S/C21H30N4O/c1-16-11-19(25-21(22)12-16)13-17-14-23-15-20(17)26-10-6-2-3-7-18-8-4-5-9-24-18/h4-5,8-9,11-12,17,20,23H,2-3,6-7,10,13-15H2,1H3,(H2,22,25)/t17-,20+/m1/s1 | | Definition date: | 2011-11-23 | | Last modified: | 2012-07-06 | | Identifier: | 4-methyl-6-{[(3R,4R)-4-{[5-(pyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}pyridin-2-amine |
|
 | | HW9 | | Name: | 4-methyl-6-{[(3R,4R)-4-{[5-(4-methylpyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}pyridin-2-amine | | Formula: | C22 H32 N4 O | | SMILES: | O(CCCCCc1nccc(c1)C)C2C(CNC2)Cc3nc(N)cc(c3)C | | InChi: | InChI=1S/C22H32N4O/c1-16-7-8-25-19(10-16)6-4-3-5-9-27-21-15-24-14-18(21)13-20-11-17(2)12-22(23)26-20/h7-8,10-12,18,21,24H,3-6,9,13-15H2,1-2H3,(H2,23,26)/t18-,21+/m1/s1 | | Definition date: | 2011-11-23 | | Last modified: | 2012-07-06 | | Identifier: | 4-methyl-6-{[(3R,4R)-4-{[5-(4-methylpyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}pyridin-2-amine |
|
 | | 496 | | Name: | 2-({[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | | Formula: | C16 H17 F3 N4 O3 S | | SMILES: | FC(F)(F)c1nn(cc1CO)CC(=O)Nc2sc3c(c2C(=O)N)CCCC3 | | InChi: | InChI=1S/C16H17F3N4O3S/c17-16(18,19)13-8(7-24)5-23(22-13)6-11(25)21-15-12(14(20)26)9-3-1-2-4-10(9)27-15/h5,24H,1-4,6-7H2,(H2,20,26)(H,21,25) | | Definition date: | 2012-05-29 | | Last modified: | 2012-07-06 | | Identifier: | 2-({[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide |
|
 | | 7LI | | Name: | (5Z)-5-{2-[(3R)-3-aminopiperidin-1-yl]-3-(propan-2-yloxy)benzylidene}-1,3-thiazolidine-2,4-dione | | Formula: | C18 H23 N3 O3 S | | SMILES: | O=C1C(SC(=O)N1)=Cc2cccc(OC(C)C)c2N3CCCC(N)C3 | | InChi: | InChI=1S/C18H23N3O3S/c1-11(2)24-14-7-3-5-12(9-15-17(22)20-18(23)25-15)16(14)21-8-4-6-13(19)10-21/h3,5,7,9,11,13H,4,6,8,10,19H2,1-2H3,(H,20,22,23)/b15-9-/t13-/m1/s1 | | Definition date: | 2012-02-22 | | Last modified: | 2012-07-06 | | Identifier: | (5Z)-5-{2-[(3R)-3-aminopiperidin-1-yl]-3-(propan-2-yloxy)benzylidene}-1,3-thiazolidine-2,4-dione |
|
 | | LHO | | Name: | 2-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-methylisoquinoline-1(2H)-thione | | Formula: | C15 H18 N O6 P S | | SMILES: | O=P(O)(O)OCC3OC(N2C(=S)c1c(cc(cc1)C)C=C2)CC3O | | InChi: | InChI=1S/C15H18NO6PS/c1-9-2-3-11-10(6-9)4-5-16(15(11)24)14-7-12(17)13(22-14)8-21-23(18,19)20/h2-6,12-14,17H,7-8H2,1H3,(H2,18,19,20)/t12-,13+,14+/m0/s1 | | Definition date: | 2011-08-19 | | Last modified: | 2012-06-29 | | Identifier: | 2-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-methylisoquinoline-1(2H)-thione |
|
 | | JAK | | Name: | 2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine | | Formula: | C14 H17 N5 | | SMILES: | n4c1nccc1c2c(nc(n2C3CCNCC3)C)c4 | | InChi: | InChI=1S/C14H17N5/c1-9-18-12-8-17-14-11(4-7-16-14)13(12)19(9)10-2-5-15-6-3-10/h4,7-8,10,15H,2-3,5-6H2,1H3,(H,16,17) | | Definition date: | 2012-04-10 | | Last modified: | 2012-06-29 | | Identifier: | 2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine |
|
 | | C13 | | Name: | 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-phenylurea | | Formula: | C17 H19 Cl2 N3 O | | SMILES: | Clc1cc(cc(Cl)c1)CNCCCNC(=O)Nc2ccccc2 | | InChi: | InChI=1S/C17H19Cl2N3O/c18-14-9-13(10-15(19)11-14)12-20-7-4-8-21-17(23)22-16-5-2-1-3-6-16/h1-3,5-6,9-11,20H,4,7-8,12H2,(H2,21,22,23) | | Definition date: | 2011-09-23 | | Last modified: | 2012-06-29 | | Identifier: | 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-phenylurea |
|
 | | WF3 | | Name: | methyl (2E)-3-methoxy-2-[2-({[6-methyl-3-(trifluoromethyl)quinoxalin-2-yl]oxy}methyl)phenyl]prop-2-enoate | | Formula: | C22 H19 F3 N2 O4 | | SMILES: | O=C(OC)C(=COC)c1ccccc1COc2nc3ccc(cc3nc2C(F)(F)F)C | | InChi: | InChI=1S/C22H19F3N2O4/c1-13-8-9-17-18(10-13)26-19(22(23,24)25)20(27-17)31-11-14-6-4-5-7-15(14)16(12-29-2)21(28)30-3/h4-10,12H,11H2,1-3H3/b16-12+ | | Definition date: | 2011-08-30 | | Last modified: | 2012-06-29 | | Identifier: | methyl (2E)-3-methoxy-2-[2-({[6-methyl-3-(trifluoromethyl)quinoxalin-2-yl]oxy}methyl)phenyl]prop-2-enoate |
|
 | | SA9 | | Name: | 2-(hydroxymethyl)phenol | | Formula: | C7 H8 O2 | | SMILES: | OCc1ccccc1O | | InChi: | InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2 | | Definition date: | 2011-10-20 | | Last modified: | 2012-06-29 | | Identifier: | 2-(hydroxymethyl)phenol |
|
 | | ONB | | Name: | 5H-dibenzo[b,f]azepine | | Formula: | C14 H11 N | | SMILES: | c3cc2c(C=Cc1c(cccc1)N2)cc3 | | InChi: | InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H | | Definition date: | 2011-10-20 | | Last modified: | 2012-06-29 | | Identifier: | 5H-dibenzo[b,f]azepine |
|
 | | KLG | | Name: | N-hydroxy-N~2~-[(2-phenylethyl)sulfonyl]glycinamide | | Formula: | C10 H14 N2 O4 S | | SMILES: | O=C(NO)CNS(=O)(=O)CCc1ccccc1 | | InChi: | InChI=1S/C10H14N2O4S/c13-10(12-14)8-11-17(15,16)7-6-9-4-2-1-3-5-9/h1-5,11,14H,6-8H2,(H,12,13) | | Definition date: | 2011-05-05 | | Last modified: | 2012-06-29 | | Identifier: | N-hydroxy-N~2~-[(2-phenylethyl)sulfonyl]glycinamide |
|
 | | KLH | | Name: | N-hydroxy-1-[(2-phenylethyl)sulfonyl]-D-prolinamide | | Formula: | C13 H18 N2 O4 S | | SMILES: | O=C(NO)C2N(S(=O)(=O)CCc1ccccc1)CCC2 | | InChi: | InChI=1S/C13H18N2O4S/c16-13(14-17)12-7-4-9-15(12)20(18,19)10-8-11-5-2-1-3-6-11/h1-3,5-6,12,17H,4,7-10H2,(H,14,16)/t12-/m1/s1 | | Definition date: | 2011-05-05 | | Last modified: | 2012-06-29 | | Identifier: | N-hydroxy-1-[(2-phenylethyl)sulfonyl]-D-prolinamide |
|
 | | MM7 | | Name: | (1R)-1,4-anhydro-2-deoxy-1-(2-methoxy-4-methylphenyl)-5-O-phosphono-D-erythro-pentitol | | Formula: | C13 H19 O7 P | | SMILES: | O=P(O)(OCC2OC(c1ccc(cc1OC)C)CC2O)O | | InChi: | InChI=1S/C13H19O7P/c1-8-3-4-9(11(5-8)18-2)12-6-10(14)13(20-12)7-19-21(15,16)17/h3-5,10,12-14H,6-7H2,1-2H3,(H2,15,16,17)/t10-,12+,13+/m0/s1 | | Definition date: | 2011-08-19 | | Last modified: | 2012-06-29 | | Identifier: | (1R)-1,4-anhydro-2-deoxy-1-(2-methoxy-4-methylphenyl)-5-O-phosphono-D-erythro-pentitol |
|
 | | KLJ | | Name: | N-hydroxy-N~2~-{[2-(4-methoxyphenyl)ethyl]sulfonyl}glycinamide | | Formula: | C11 H16 N2 O5 S | | SMILES: | O=C(NO)CNS(=O)(=O)CCc1ccc(OC)cc1 | | InChi: | InChI=1S/C11H16N2O5S/c1-18-10-4-2-9(3-5-10)6-7-19(16,17)12-8-11(14)13-15/h2-5,12,15H,6-8H2,1H3,(H,13,14) | | Definition date: | 2011-05-05 | | Last modified: | 2012-06-29 | | Identifier: | N-hydroxy-N~2~-{[2-(4-methoxyphenyl)ethyl]sulfonyl}glycinamide |
|
 | | 0Q2 | | Name: | (1R,3R)-3-(2-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(8H)-yl)cyclohexanol | | Formula: | C15 H18 N4 O | | SMILES: | N1=CCc3c1ncc2nc(n(c23)C4CCCC(O)C4)C | | InChi: | InChI=1S/C15H18N4O/c1-9-18-13-8-17-15-12(5-6-16-15)14(13)19(9)10-3-2-4-11(20)7-10/h6,8,10-11,20H,2-5,7H2,1H3/t10-,11-/m1/s1 | | Definition date: | 2012-04-06 | | Last modified: | 2012-06-29 | | Identifier: | (1R,3R)-3-(2-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(8H)-yl)cyclohexanol |
|
 | | GBE | | Name: | 3-{4-[2-(beta-D-glucopyranosyloxy)ethyl]piperazin-1-yl}propane-1-sulfonic acid | | Formula: | C15 H30 N2 O9 S | | SMILES: | O=S(=O)(O)CCCN2CCN(CCOC1OC(C(O)C(O)C1O)CO)CC2 | | InChi: | InChI=1S/C15H30N2O9S/c18-10-11-12(19)13(20)14(21)15(26-11)25-8-7-17-5-3-16(4-6-17)2-1-9-27(22,23)24/h11-15,18-21H,1-10H2,(H,22,23,24)/t11-,12-,13+,14-,15-/m1/s1 | | Definition date: | 2011-10-20 | | Last modified: | 2012-06-29 | | Identifier: | 3-{4-[2-(beta-D-glucopyranosyloxy)ethyl]piperazin-1-yl}propane-1-sulfonic acid |
|
 | | GOI | | Name: | 2-{4-[3-(5H-dibenzo[b,f]azepin-5-yl)propyl]piperazin-1-yl}ethyl beta-D-glucopyranoside | | Formula: | C29 H39 N3 O6 | | SMILES: | O(CCN4CCN(CCCN3c1ccccc1C=Cc2ccccc23)CC4)C5OC(C(O)C(O)C5O)CO | | InChi: | InChI=1S/C29H39N3O6/c33-20-25-26(34)27(35)28(36)29(38-25)37-19-18-31-16-14-30(15-17-31)12-5-13-32-23-8-3-1-6-21(23)10-11-22-7-2-4-9-24(22)32/h1-4,6-11,25-29,33-36H,5,12-20H2/t25-,26-,27+,28-,29-/m1/s1 | | Definition date: | 2011-10-20 | | Last modified: | 2012-06-29 | | Identifier: | 2-{4-[3-(5H-dibenzo[b,f]azepin-5-yl)propyl]piperazin-1-yl}ethyl beta-D-glucopyranoside |
|
 | | 046 | | Name: | 5-{[6-(acetylamino)pyrimidin-4-yl]oxy}-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-2,3-dihydro-1H-indole-1-carboxamide | | Formula: | C28 H30 F3 N7 O3 | | SMILES: | O=C(Nc5ncnc(Oc1cc4c(cc1)N(C(=O)Nc2ccc(c(c2)C(F)(F)F)CN3CCN(CC3)C)CC4)c5)C | | InChi: | InChI=1S/C28H30F3N7O3/c1-18(39)34-25-15-26(33-17-32-25)41-22-5-6-24-19(13-22)7-8-38(24)27(40)35-21-4-3-20(23(14-21)28(29,30)31)16-37-11-9-36(2)10-12-37/h3-6,13-15,17H,7-12,16H2,1-2H3,(H,35,40)(H,32,33,34,39) | | Definition date: | 2011-11-10 | | Last modified: | 2012-06-29 | | Identifier: | 5-{[6-(acetylamino)pyrimidin-4-yl]oxy}-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-2,3-dihydro-1H-indole-1-carboxamide |
|
 | | 4MY | | Name: | Myo inositol 3,4,5,6 tetrakisphosphate | | Formula: | C6 H16 O18 P4 | | SMILES: | O=P(OC1C(OP(=O)(O)O)C(O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O)(O)O | | InChi: | InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4-,5+,6+/m0/s1 | | Definition date: | 2012-06-12 | | Last modified: | 2012-06-29 | | Identifier: | (1S,2R,3R,4S,5R,6S)-5,6-dihydroxycyclohexane-1,2,3,4-tetrayl tetrakis[dihydrogen (phosphate)] |
|
 | | SEY | | Name: | selenourea | | Formula: | C H4 N2 Se | | SMILES: | [Se]=C(N)N | | InChi: | InChI=1S/CH4N2Se/c2-1(3)4/h(H4,2,3,4) | | Definition date: | 2012-05-11 | | Last modified: | 2012-06-22 | | Identifier: | selenourea |
|
