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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
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
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
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
046
046
表記:5-{[6-(acetylamino)pyrimidin-4-yl]oxy}-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-2,3-dihydro-1H-indole-1-carboxamide
組成式: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)
定義日:2011-11-10
最終更新日:2012-06-29
識別子（ID）:5-{[6-(acetylamino)pyrimidin-4-yl]oxy}-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-2,3-dihydro-1H-indole-1-carboxamide
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
ONB
ONB
表記:5H-dibenzo[b,f]azepine
組成式: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
定義日:2011-10-20
最終更新日:2012-06-29
識別子（ID）:5H-dibenzo[b,f]azepine
SA9
SA9
表記:2-(hydroxymethyl)phenol
組成式:C7 H8 O2
SMILES:OCc1ccccc1O
InChi:InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2
定義日:2011-10-20
最終更新日:2012-06-29
識別子（ID）:2-(hydroxymethyl)phenol
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
KLH
KLH
表記:N-hydroxy-1-[(2-phenylethyl)sulfonyl]-D-prolinamide
組成式: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
定義日:2011-05-05
最終更新日:2012-06-29
識別子（ID）:N-hydroxy-1-[(2-phenylethyl)sulfonyl]-D-prolinamide
KLJ
KLJ
表記:N-hydroxy-N~2~-{[2-(4-methoxyphenyl)ethyl]sulfonyl}glycinamide
組成式: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)
定義日:2011-05-05
最終更新日:2012-06-29
識別子（ID）:N-hydroxy-N~2~-{[2-(4-methoxyphenyl)ethyl]sulfonyl}glycinamide
0Q2
0Q2
表記:(1R,3R)-3-(2-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(8H)-yl)cyclohexanol
組成式: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
定義日:2012-04-06
最終更新日:2012-06-29
識別子（ID）:(1R,3R)-3-(2-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(8H)-yl)cyclohexanol
0T4
0T4
表記:3-(hydroxyamino)-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide
組成式:C16 H15 F3 N2 O2
SMILES:FC(F)(F)c1cc(cc(NO)c1)C(=O)NC(c2ccccc2)C
InChi:InChI=1S/C16H15F3N2O2/c1-10(11-5-3-2-4-6-11)20-15(22)12-7-13(16(17,18)19)9-14(8-12)21-23/h2-10,21,23H,1H3,(H,20,22)/t10-/m1/s1
定義日:2012-05-30
最終更新日:2012-06-29
識別子（ID）:3-(hydroxyamino)-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide
LHO
LHO
表記:2-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-methylisoquinoline-1(2H)-thione
組成式: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
定義日:2011-08-19
最終更新日:2012-06-29
識別子（ID）:2-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-methylisoquinoline-1(2H)-thione
MM7
MM7
表記:(1R)-1,4-anhydro-2-deoxy-1-(2-methoxy-4-methylphenyl)-5-O-phosphono-D-erythro-pentitol
組成式: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
定義日:2011-08-19
最終更新日:2012-06-29
識別子（ID）:(1R)-1,4-anhydro-2-deoxy-1-(2-methoxy-4-methylphenyl)-5-O-phosphono-D-erythro-pentitol
C13
C13
表記:1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-phenylurea
組成式: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)
定義日:2011-09-23
最終更新日:2012-06-29
識別子（ID）:1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-phenylurea
GBE
GBE
表記:3-{4-[2-(beta-D-glucopyranosyloxy)ethyl]piperazin-1-yl}propane-1-sulfonic acid
組成式: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
定義日:2011-10-20
最終更新日:2012-06-29
識別子（ID）:3-{4-[2-(beta-D-glucopyranosyloxy)ethyl]piperazin-1-yl}propane-1-sulfonic acid
GOI
GOI
表記:2-{4-[3-(5H-dibenzo[b,f]azepin-5-yl)propyl]piperazin-1-yl}ethyl beta-D-glucopyranoside
組成式: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
定義日:2011-10-20
最終更新日:2012-06-29
識別子（ID）:2-{4-[3-(5H-dibenzo[b,f]azepin-5-yl)propyl]piperazin-1-yl}ethyl beta-D-glucopyranoside
4MY
4MY
表記:Myo inositol 3,4,5,6 tetrakisphosphate
組成式: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
定義日:2012-06-12
最終更新日:2012-06-29
識別子（ID）:(1S,2R,3R,4S,5R,6S)-5,6-dihydroxycyclohexane-1,2,3,4-tetrayl tetrakis[dihydrogen (phosphate)]
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
02I
02I
表記:(6S,7S,8S,10R)-4-amino-8-hydroxy-7,8,9,10-tetrahydro-6H-7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen phosphate
組成式:C10 H12 N5 O6 P
SMILES:O=P(O)(O)OC3c2nc1c(ncnc1N)n2C4OC3C(O)C4
InChi:InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15-4-1-3(16)6(20-4)7(10(15)14-5)21-22(17,18)19/h2-4,6-7,16H,1H2,(H2,11,12,13)(H2,17,18,19)/t3-,4+,6-,7+/m0/s1
定義日:2011-07-27
最終更新日:2012-06-22
識別子（ID）:(6S,7S,8S,10R)-4-amino-8-hydroxy-7,8,9,10-tetrahydro-6H-7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen phosphate
03M
03M
表記:(5Z)-5-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-3-(3,4-difluorobenzyl)imidazolidine-2,4-dione
組成式:C20 H14 Cl F2 N3 O2
SMILES:Clc1ccc2c(c1C)ncc2/C=C3/C(=O)N(C(=O)N3)Cc4cc(F)c(F)cc4
InChi:InChI=1S/C20H14ClF2N3O2/c1-10-14(21)4-3-13-12(8-24-18(10)13)7-17-19(27)26(20(28)25-17)9-11-2-5-15(22)16(23)6-11/h2-8,24H,9H2,1H3,(H,25,28)/b17-7-
定義日:2011-10-04
最終更新日:2012-06-22
識別子（ID）:(5Z)-5-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-3-(3,4-difluorobenzyl)imidazolidine-2,4-dione
O22
O22
表記:4-[(4-amino-5-cyano-6-ethoxypyridin-2-yl)amino]benzamide
組成式:C15 H15 N5 O2
SMILES:O=C(N)c1ccc(cc1)Nc2nc(OCC)c(C#N)c(c2)N
InChi:InChI=1S/C15H15N5O2/c1-2-22-15-11(8-16)12(17)7-13(20-15)19-10-5-3-9(4-6-10)14(18)21/h3-7H,2H2,1H3,(H2,18,21)(H3,17,19,20)
定義日:2012-04-17
最終更新日:2012-06-22
識別子（ID）:4-[(4-amino-5-cyano-6-ethoxypyridin-2-yl)amino]benzamide

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