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0LG
0LG
表記:N-[(4S,8E,11S)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraen-16-yl]-N-methylmethanesulfonamide
組成式:C35 H44 N4 O6 S
SMILES:O=S(=O)(N(c1cc3cc(c1)C(=O)NC(COCC=CCC(c2ccccc2)NC3=O)C(O)CNCc4cccc(c4)C(C)C)C)C
InChi:InChI=1S/C35H44N4O6S/c1-24(2)27-14-10-11-25(17-27)21-36-22-33(40)32-23-45-16-9-8-15-31(26-12-6-5-7-13-26)37-34(41)28-18-29(35(42)38-32)20-30(19-28)39(3)46(4,43)44/h5-14,17-20,24,31-33,36,40H,15-16,21-23H2,1-4H3,(H,37,41)(H,38,42)/b9-8+/t31-,32-,33+/m0/s1
定義日:2012-02-14
最終更新日:2012-07-06
識別子（ID）:N-[(4S,8E,11S)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraen-16-yl]-N-methylmethanesulfonamide
0N1
0N1
表記:(4S,8E,11R)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-16-methyl-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione
組成式:C34 H41 N3 O4
SMILES:O=C2c4cc(C(=O)NC(COCC=CCC(c1ccccc1)N2)C(O)CNCc3cccc(c3)C(C)C)cc(c4)C
InChi:InChI=1S/C34H41N3O4/c1-23(2)27-13-9-10-25(18-27)20-35-21-32(38)31-22-41-15-8-7-14-30(26-11-5-4-6-12-26)36-33(39)28-16-24(3)17-29(19-28)34(40)37-31/h4-13,16-19,23,30-32,35,38H,14-15,20-22H2,1-3H3,(H,36,39)(H,37,40)/b8-7+/t30-,31+,32-/m1/s1
定義日:2012-03-09
最終更新日:2012-07-06
識別子（ID）:(4S,8E,11R)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-16-methyl-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione
XXH
XXH
表記:4-nitrobenzaldehyde
組成式:C7 H5 N O3
SMILES:O=[N+]([O-])c1ccc(C=O)cc1
InChi:InChI=1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H
定義日:2012-07-03
最終更新日:2012-07-06
識別子（ID）:4-nitrobenzaldehyde
7LI
7LI
表記:(5Z)-5-{2-[(3R)-3-aminopiperidin-1-yl]-3-(propan-2-yloxy)benzylidene}-1,3-thiazolidine-2,4-dione
組成式: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
定義日:2012-02-22
最終更新日:2012-07-06
識別子（ID）:(5Z)-5-{2-[(3R)-3-aminopiperidin-1-yl]-3-(propan-2-yloxy)benzylidene}-1,3-thiazolidine-2,4-dione
N44
N44
表記:5-({[2-(benzylcarbamoyl)benzyl](prop-2-en-1-yl)amino}methyl)-1,3-benzodioxole-4-carboxylate
組成式:C27 H25 N2 O5
SMILES:O=C(NCc1ccccc1)c2ccccc2CN(CC=C)Cc3ccc4OCOc4c3C([O-])=O
InChi:InChI=1S/C27H26N2O5/c1-2-14-29(17-21-12-13-23-25(34-18-33-23)24(21)27(31)32)16-20-10-6-7-11-22(20)26(30)28-15-19-8-4-3-5-9-19/h2-13H,1,14-18H2,(H,28,30)(H,31,32)/p-1
定義日:2011-07-01
最終更新日:2012-07-06
識別子（ID）:5-({[2-(benzylcarbamoyl)benzyl](prop-2-en-1-yl)amino}methyl)-1,3-benzodioxole-4-carboxylate
496
496
表記:2-({[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
組成式: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)
定義日:2012-05-29
最終更新日:2012-07-06
識別子（ID）:2-({[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
0UU
0UU
表記:methyl cis-4-[2-(benzoylamino)-6-(piperidin-1-ylmethyl)-1H-benzimidazol-1-yl]cyclohexanecarboxylate
組成式:C28 H34 N4 O3
SMILES:O=C(OC)C5CCC(n2c(nc1ccc(cc12)CN3CCCCC3)NC(=O)c4ccccc4)CC5
InChi:InChI=1S/C28H34N4O3/c1-35-27(34)22-11-13-23(14-12-22)32-25-18-20(19-31-16-6-3-7-17-31)10-15-24(25)29-28(32)30-26(33)21-8-4-2-5-9-21/h2,4-5,8-10,15,18,22-23H,3,6-7,11-14,16-17,19H2,1H3,(H,29,30,33)/t22-,23+
定義日:2012-06-22
最終更新日:2012-07-06
識別子（ID）:methyl cis-4-[2-(benzoylamino)-6-(piperidin-1-ylmethyl)-1H-benzimidazol-1-yl]cyclohexanecarboxylate
0UV
0UV
表記:4-fluoro-N-{(2E)-6-{[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}-1-[cis-4-(propan-2-ylcarbamoyl)cyclohexyl]-1,3-dihydro-2H-benzimidazol-2-ylidene}benzamide
組成式:C33 H44 F N5 O3
SMILES:Fc1ccc(cc1)C(=O)N=C3/Nc2ccc(cc2N3C4CCC(C(=O)NC(C)C)CC4)CN5CCC(CC5)C(O)(C)C
InChi:InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)/t24-,27+
定義日:2012-06-22
最終更新日:2012-07-06
識別子（ID）:4-fluoro-N-{(2E)-6-{[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}-1-[cis-4-(propan-2-ylcarbamoyl)cyclohexyl]-1,3-dihydro-2H-benzimidazol-2-ylidene}benzamide
RQX
RQX
表記:2-amino-3-methoxy-6-methyl-5-[(2E)-3-methylhex-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione
組成式:C15 H21 N O3
SMILES:O=C1C(=C(C(=O)C(=C1OC)N)C)CC=C(/C)CCC
InChi:InChI=1S/C15H21NO3/c1-5-6-9(2)7-8-11-10(3)13(17)12(16)15(19-4)14(11)18/h7H,5-6,8,16H2,1-4H3/b9-7+
定義日:2012-04-25
最終更新日:2012-07-06
識別子（ID）:2-amino-3-methoxy-6-methyl-5-[(2E)-3-methylhex-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione
DFH
DFH
表記:1,1-diphenylethanol
組成式:C14 H14 O
SMILES:OC(c1ccccc1)(c2ccccc2)C
InChi:InChI=1S/C14H14O/c1-14(15,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,15H,1H3
定義日:2012-05-25
最終更新日:2012-07-06
識別子（ID）:1,1-diphenylethanol
H4W
H4W
表記:6-{[(3R,4R)-4-{[5-(3-fluorophenyl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
組成式: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+/m1/s1
定義日:2011-11-22
最終更新日:2012-07-06
識別子（ID）:6-{[(3R,4R)-4-{[5-(3-fluorophenyl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
H5W
H5W
表記:6-{[(3R,4R)-4-{[(3E)-4-(3-fluorophenyl)but-3-en-1-yl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
組成式:C21 H26 F N3 O
SMILES:Fc1cccc(c1)/C=C/CCOC2C(CNC2)Cc3nc(N)cc(c3)C
InChi:InChI=1S/C21H26FN3O/c1-15-9-19(25-21(23)10-15)12-17-13-24-14-20(17)26-8-3-2-5-16-6-4-7-18(22)11-16/h2,4-7,9-11,17,20,24H,3,8,12-14H2,1H3,(H2,23,25)/b5-2+/t17-,20+/m1/s1
定義日:2011-11-23
最終更新日:2012-07-06
識別子（ID）:6-{[(3R,4R)-4-{[(3E)-4-(3-fluorophenyl)but-3-en-1-yl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
HW0
HW0
表記:6-{[(3R,4R)-4-{[5-(6-aminopyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
組成式:C21 H31 N5 O
SMILES:O(CCCCCc1nc(N)ccc1)C2C(CNC2)Cc3nc(N)cc(c3)C
InChi:InChI=1S/C21H31N5O/c1-15-10-18(26-21(23)11-15)12-16-13-24-14-19(16)27-9-4-2-3-6-17-7-5-8-20(22)25-17/h5,7-8,10-11,16,19,24H,2-4,6,9,12-14H2,1H3,(H2,22,25)(H2,23,26)/t16-,19+/m1/s1
定義日:2011-11-23
最終更新日:2012-07-06
識別子（ID）:6-{[(3R,4R)-4-{[5-(6-aminopyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
HW1
HW1
表記:6-[5-({(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}oxy)pentyl]-4-methylpyridin-2-amine
組成式: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
定義日:2012-05-09
最終更新日:2012-07-06
識別子（ID）:6-[5-({(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}oxy)pentyl]-4-methylpyridin-2-amine
HW4
HW4
表記:6-{[(3S,4S)-4-{[5-(3-fluorophenyl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
組成式: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
定義日:2011-11-21
最終更新日:2012-07-06
識別子（ID）:6-{[(3S,4S)-4-{[5-(3-fluorophenyl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
HW5
HW5
表記:6-{[(3S,4S)-4-{[(4E)-5-(3-fluorophenyl)pent-4-en-1-yl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
組成式: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
定義日:2011-11-22
最終更新日:2012-07-06
識別子（ID）:6-{[(3S,4S)-4-{[(4E)-5-(3-fluorophenyl)pent-4-en-1-yl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
HW6
HW6
表記:6-{[(3R,4R)-4-{[5-(3-chloro-5-fluorophenyl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
組成式: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
定義日:2011-11-23
最終更新日:2012-07-06
識別子（ID）:6-{[(3R,4R)-4-{[5-(3-chloro-5-fluorophenyl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
HW7
HW7
表記:6-({(3R,4R)-4-[4-(3-chloro-5-fluorophenoxy)butoxy]pyrrolidin-3-yl}methyl)-4-methylpyridin-2-amine
組成式: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
定義日:2011-11-23
最終更新日:2012-07-06
識別子（ID）:6-({(3R,4R)-4-[4-(3-chloro-5-fluorophenoxy)butoxy]pyrrolidin-3-yl}methyl)-4-methylpyridin-2-amine
HW8
HW8
表記:4-methyl-6-{[(3R,4R)-4-{[5-(pyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}pyridin-2-amine
組成式: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
定義日:2011-11-23
最終更新日:2012-07-06
識別子（ID）:4-methyl-6-{[(3R,4R)-4-{[5-(pyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}pyridin-2-amine
HW9
HW9
表記:4-methyl-6-{[(3R,4R)-4-{[5-(4-methylpyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}pyridin-2-amine
組成式: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
定義日:2011-11-23
最終更新日:2012-07-06
識別子（ID）:4-methyl-6-{[(3R,4R)-4-{[5-(4-methylpyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}pyridin-2-amine
J1D
J1D
表記:5'-{[2-({N-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)carbonyl]glycyl}amino)ethyl]sulfonyl}-5'-deoxyadenosine
組成式:C23 H30 N12 O8 S
SMILES:O=C2NC(=NC=1NC(C(=NC=12)C(=O)NCC(=O)NCCS(=O)(=O)CC5OC(n4cnc3c(ncnc34)N)C(O)C5O)(C)C)N
InChi:InChI=1S/C23H30N12O8S/c1-23(2)15(31-12-17(34-23)32-22(25)33-19(12)39)20(40)27-5-10(36)26-3-4-44(41,42)6-9-13(37)14(38)21(43-9)35-8-30-11-16(24)28-7-29-18(11)35/h7-9,13-14,21,37-38H,3-6H2,1-2H3,(H,26,36)(H,27,40)(H2,24,28,29)(H4,25,32,33,34,39)/t9-,13-,14-,21-/m1/s1
定義日:2012-05-23
最終更新日:2012-07-06
識別子（ID）:5'-{[2-({N-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)carbonyl]glycyl}amino)ethyl]sulfonyl}-5'-deoxyadenosine
WF3
WF3
表記:methyl (2E)-3-methoxy-2-[2-({[6-methyl-3-(trifluoromethyl)quinoxalin-2-yl]oxy}methyl)phenyl]prop-2-enoate
組成式: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+
定義日:2011-08-30
最終更新日:2012-06-29
識別子（ID）:methyl (2E)-3-methoxy-2-[2-({[6-methyl-3-(trifluoromethyl)quinoxalin-2-yl]oxy}methyl)phenyl]prop-2-enoate
JAK
JAK
表記:2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
組成式: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)
定義日:2012-04-10
最終更新日:2012-06-29
識別子（ID）:2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
TXI
TXI
表記:(2R)-N-(4-chloro-3-oxobutyl)-2,4-dihydroxy-3,3-dimethylbutanamide
組成式:C10 H18 Cl N O4
SMILES:O=C(NCCC(=O)CCl)C(O)C(C)(C)CO
InChi:InChI=1S/C10H18ClNO4/c1-10(2,6-13)8(15)9(16)12-4-3-7(14)5-11/h8,13,15H,3-6H2,1-2H3,(H,12,16)/t8-/m0/s1
定義日:2011-09-06
最終更新日:2012-06-29
識別子（ID）:(2R)-N-(4-chloro-3-oxobutyl)-2,4-dihydroxy-3,3-dimethylbutanamide
KLG
KLG
表記:N-hydroxy-N~2~-[(2-phenylethyl)sulfonyl]glycinamide
組成式: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)
定義日:2011-05-05
最終更新日:2012-06-29
識別子（ID）:N-hydroxy-N~2~-[(2-phenylethyl)sulfonyl]glycinamide

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