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3OU
3OU
表記:6-(dimethylamino)-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-3,4-dihydroisoquinolin-1(2H)-one
組成式:C34 H36 N6 O5
SMILES:O=C(c1ccc(nc1)NC5=CC(c4cccc(N3C(=O)c2ccc(N(C)C)cc2CC3)c4CO)=CN(C5=O)C)N6CCOCC6
InChi:InChI=1S/C34H36N6O5/c1-37(2)25-8-9-27-22(17-25)11-12-40(33(27)43)30-6-4-5-26(28(30)21-41)24-18-29(34(44)38(3)20-24)36-31-10-7-23(19-35-31)32(42)39-13-15-45-16-14-39/h4-10,17-20,41H,11-16,21H2,1-3H3,(H,35,36)
定義日:2014-09-30
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:6-(dimethylamino)-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-3,4-dihydroisoquinolin-1(2H)-one
3OV
3OV
表記:6-(dimethylamino)-8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]isoquinolin-1(2H)-one
組成式:C34 H33 F N6 O5
SMILES:O=C(c1ccc(nc1)NC5=CC(c4cccc(N3C=Cc2cc(N(C)C)cc(F)c2C3=O)c4CO)=CN(C5=O)C)N6CCOCC6
InChi:InChI=1S/C34H33FN6O5/c1-38(2)24-15-21-9-10-41(34(45)31(21)27(35)17-24)29-6-4-5-25(26(29)20-42)23-16-28(33(44)39(3)19-23)37-30-8-7-22(18-36-30)32(43)40-11-13-46-14-12-40/h4-10,15-19,42H,11-14,20H2,1-3H3,(H,36,37)
定義日:2014-09-30
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:6-(dimethylamino)-8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]isoquinolin-1(2H)-one
3P0
3P0
表記:2-{8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl}-2-methylpropanenitrile
組成式:C36 H38 F N7 O3
SMILES:N#CC(c5cc(F)c6C(=O)N(c1cccc(c1CO)C=2C=C(C(=O)N(C=2)C)Nc4ncc(N3CCN(C)CC3)cc4)CCc6c5)(C)C
InChi:InChI=1S/C36H38FN7O3/c1-36(2,22-38)25-16-23-10-11-44(35(47)33(23)29(37)18-25)31-7-5-6-27(28(31)21-45)24-17-30(34(46)42(4)20-24)40-32-9-8-26(19-39-32)43-14-12-41(3)13-15-43/h5-9,16-20,45H,10-15,21H2,1-4H3,(H,39,40)
定義日:2014-09-30
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:2-{8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl}-2-methylpropanenitrile
3QX
3QX
表記:4-{[(1R,2S)-2-fluoro-2-methylcyclopentyl]amino}pyrrolo[1,2-b]pyridazine-3-carboxamide
組成式:C14 H17 F N4 O
SMILES:FC3(C)CCCC3Nc1c2cccn2ncc1C(=O)N
InChi:InChI=1S/C14H17FN4O/c1-14(15)6-2-5-11(14)18-12-9(13(16)20)8-17-19-7-3-4-10(12)19/h3-4,7-8,11,18H,2,5-6H2,1H3,(H2,16,20)/t11-,14+/m1/s1
定義日:2014-10-09
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:4-{[(1R,2S)-2-fluoro-2-methylcyclopentyl]amino}pyrrolo[1,2-b]pyridazine-3-carboxamide
3WA
3WA
表記:4-aminopyrido[2,3-d]pyrimidin-5(8H)-one
組成式:C7 H6 N4 O
SMILES:O=C2c1c(ncnc1N)NC=C2
InChi:InChI=1S/C7H6N4O/c8-6-5-4(12)1-2-9-7(5)11-3-10-6/h1-3H,(H3,8,9,10,11,12)
定義日:2014-11-25
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:4-aminopyrido[2,3-d]pyrimidin-5(8H)-one
3WN
3WN
表記:4-[(3-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(8H)-one
組成式:C13 H11 N5 O
SMILES:O=C3c1c(ncnc1Nc2cccc(N)c2)NC=C3
InChi:InChI=1S/C13H11N5O/c14-8-2-1-3-9(6-8)18-13-11-10(19)4-5-15-12(11)16-7-17-13/h1-7H,14H2,(H2,15,16,17,18,19)
定義日:2014-11-27
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:4-[(3-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(8H)-one
3WO
3WO
表記:4-[(3-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(6H)-one
組成式:C13 H11 N5 O
SMILES:O=C1c2c(ncnc2N=CC1)Nc3cccc(N)c3
InChi:InChI=1S/C13H11N5O/c14-8-2-1-3-9(6-8)18-13-11-10(19)4-5-15-12(11)16-7-17-13/h1-3,5-7H,4,14H2,(H,16,17,18)
定義日:2014-11-27
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:4-[(3-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(6H)-one
3WR
3WR
表記:1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8(5H)-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
組成式:C21 H14 F4 N6 O2
SMILES:FC(F)(F)c1cc(c(F)cc1)NC(=O)Nc2ccc(cc2)N4c3ncnc(c3C(=O)C=C4)N
InChi:InChI=1S/C21H14F4N6O2/c22-14-6-1-11(21(23,24)25)9-15(14)30-20(33)29-12-2-4-13(5-3-12)31-8-7-16(32)17-18(26)27-10-28-19(17)31/h1-10H,(H2,26,27,28)(H2,29,30,33)
定義日:2014-12-01
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8(5H)-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
3X1
3X1
表記:(2E)-dodec-2-enoic acid
組成式:C12 H22 O2
SMILES:O=C(O)/C=C/CCCCCCCCC
InChi:InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/b11-10+
定義日:2014-12-02
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:(2E)-dodec-2-enoic acid
3YS
3YS
表記:N-{3-[(4aS,7aS)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide
組成式:C18 H16 F2 N4 O2 S
SMILES:Fc1ccc(nc1)C(=O)Nc2cc(c(F)cc2)C43N=C(SCC3COC4)N
InChi:InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1
定義日:2014-12-10
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:N-{3-[(4aS,7aS)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide
BZY
BZY
表記:(2R)-2-amino-N-{(2S)-1-[(4-carbamimidoylbenzyl)amino]-1-oxopropan-2-yl}-4-(4-hydroxyphenyl)butanamide
組成式:C21 H27 N5 O3
SMILES:O=C(NCc1ccc(C(=[N@H])N)cc1)C(NC(=O)C(N)CCc2ccc(O)cc2)C
InChi:InChI=1S/C21H27N5O3/c1-13(20(28)25-12-15-2-7-16(8-3-15)19(23)24)26-21(29)18(22)11-6-14-4-9-17(27)10-5-14/h2-5,7-10,13,18,27H,6,11-12,22H2,1H3,(H3,23,24)(H,25,28)(H,26,29)/t13-,18+/m0/s1
定義日:2013-09-23
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:(2R)-2-amino-N-{(2S)-1-[(4-carbamimidoylbenzyl)amino]-1-oxopropan-2-yl}-4-(4-hydroxyphenyl)butanamide
36Z
36Z
表記:methyl 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate
組成式:C13 H14 N2 O3
SMILES:O=C(OC)c1cc(cc(N)c1)c2c(onc2C)C
InChi:InChI=1S/C13H14N2O3/c1-7-12(8(2)18-15-7)9-4-10(13(16)17-3)6-11(14)5-9/h4-6H,14H2,1-3H3
定義日:2014-06-27
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:methyl 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate
37N
37N
表記:3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(phenylsulfonyl)amino]benzoic acid
組成式:C18 H16 N2 O5 S
SMILES:O=C(O)c2cc(cc(NS(=O)(=O)c1ccccc1)c2)c3c(onc3C)C
InChi:InChI=1S/C18H16N2O5S/c1-11-17(12(2)25-19-11)13-8-14(18(21)22)10-15(9-13)20-26(23,24)16-6-4-3-5-7-16/h3-10,20H,1-2H3,(H,21,22)
定義日:2014-07-01
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(phenylsulfonyl)amino]benzoic acid
3KS
3KS
表記:N-acetyl-L-alanyl-N-[(1S,5R)-5-amino-1,5-dicarboxypentyl]-D-glutamine
組成式:C17 H28 N4 O9
SMILES:O=C(NC(C(=O)O)CCCC(C(=O)O)N)CCC(C(=O)O)NC(=O)C(NC(=O)C)C
InChi:InChI=1S/C17H28N4O9/c1-8(19-9(2)22)14(24)21-12(17(29)30)6-7-13(23)20-11(16(27)28)5-3-4-10(18)15(25)26/h8,10-12H,3-7,18H2,1-2H3,(H,19,22)(H,20,23)(H,21,24)(H,25,26)(H,27,28)(H,29,30)/t8-,10+,11-,12+/m0/s1
定義日:2014-09-08
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:N-acetyl-L-alanyl-N-[(1S,5R)-5-amino-1,5-dicarboxypentyl]-D-glutamine
3ZE
3ZE
表記:{2-[(3S,4R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl}phosphonic acid
組成式:C11 H15 N6 O6 P
SMILES:O=C(N3CC(n1c2N=C(N)NC(=O)c2nc1)C(O)C3)CP(=O)(O)O
InChi:InChI=1S/C11H15N6O6P/c12-11-14-9-8(10(20)15-11)13-4-17(9)5-1-16(2-6(5)18)7(19)3-24(21,22)23/h4-6,18H,1-3H2,(H2,21,22,23)(H3,12,14,15,20)/t5-,6+/m0/s1
定義日:2014-12-16
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:{2-[(3S,4R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl}phosphonic acid
6OA
6OA
表記:(2Z,4E)-2,6-dihydroxyhexa-2,4-dienoic acid
組成式:C6 H8 O4
SMILES:O=C(O)C(O)=CC=CCO
InChi:InChI=1S/C6H8O4/c7-4-2-1-3-5(8)6(9)10/h1-3,7-8H,4H2,(H,9,10)/b2-1+,5-3-
定義日:2013-12-17
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:(2Z,4E)-2,6-dihydroxyhexa-2,4-dienoic acid
GXP
GXP
表記:(4S)-4-hydroxy-2,5-dioxopentanoic acid
組成式:C5 H6 O5
SMILES:O=CC(O)CC(=O)C(=O)O
InChi:InChI=1S/C5H6O5/c6-2-3(7)1-4(8)5(9)10/h2-3,7H,1H2,(H,9,10)/t3-/m0/s1
定義日:2014-01-16
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:(4S)-4-hydroxy-2,5-dioxopentanoic acid
GXS
GXS
表記:(4R)-4-hydroxy-2,5-dioxopentanoic acid
組成式:C5 H6 O5
SMILES:O=CC(O)CC(=O)C(=O)O
InChi:InChI=1S/C5H6O5/c6-2-3(7)1-4(8)5(9)10/h2-3,7H,1H2,(H,9,10)/t3-/m1/s1
定義日:2014-01-16
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:(4R)-4-hydroxy-2,5-dioxopentanoic acid
2Q8
2Q8
表記:4-(2,7,7-trimethyl-5-oxo-1,2,3,4,5,6,7,8-octahydro-9H-beta-carbolin-9-yl)benzamide
組成式:C21 H25 N3 O2
SMILES:O=C(N)c4ccc(n1c3c(c2c1CN(CC2)C)C(=O)CC(C3)(C)C)cc4
InChi:InChI=1S/C21H25N3O2/c1-21(2)10-16-19(18(25)11-21)15-8-9-23(3)12-17(15)24(16)14-6-4-13(5-7-14)20(22)26/h4-7H,8-12H2,1-3H3,(H2,22,26)
定義日:2014-01-07
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:4-(2,7,7-trimethyl-5-oxo-1,2,3,4,5,6,7,8-octahydro-9H-beta-carbolin-9-yl)benzamide
2QK
2QK
表記:N-[(1R)-1-(2-chlorophenyl)propyl]-3-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-1H-indazole-5-carboxamide
組成式:C29 H31 Cl N4 O2
SMILES:Clc1ccccc1C(NC(=O)c2cc3c(cc2)nnc3c5ccc(OC4CCN(C)CC4)cc5)CC
InChi:InChI=1S/C29H31ClN4O2/c1-3-26(23-6-4-5-7-25(23)30)31-29(35)20-10-13-27-24(18-20)28(33-32-27)19-8-11-21(12-9-19)36-22-14-16-34(2)17-15-22/h4-13,18,22,26H,3,14-17H2,1-2H3,(H,31,35)(H,32,33)/t26-/m1/s1
定義日:2014-01-08
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:N-[(1R)-1-(2-chlorophenyl)propyl]-3-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-1H-indazole-5-carboxamide
R1S
R1S
表記:N-(6-chloro-1,3-benzothiazol-2-yl)-1-benzothiophene-3-sulfonamide
組成式:C15 H9 Cl N2 O2 S3
SMILES:O=S(=O)(c1c2ccccc2sc1)Nc3nc4ccc(Cl)cc4s3
InChi:InChI=1S/C15H9ClN2O2S3/c16-9-5-6-11-13(7-9)22-15(17-11)18-23(19,20)14-8-21-12-4-2-1-3-10(12)14/h1-8H,(H,17,18)
定義日:2014-11-06
最終更新日:2014-12-12
公開日:2014-12-17
識別子（ID）:N-(6-chloro-1,3-benzothiazol-2-yl)-1-benzothiophene-3-sulfonamide
R2S
R2S
表記:N-(6-chloro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-sulfonamide
組成式:C15 H9 Cl N2 O2 S3
SMILES:O=S(=O)(c1sc2ccccc2c1)Nc3nc4ccc(Cl)cc4s3
InChi:InChI=1S/C15H9ClN2O2S3/c16-10-5-6-11-13(8-10)22-15(17-11)18-23(19,20)14-7-9-3-1-2-4-12(9)21-14/h1-8H,(H,17,18)
定義日:2014-11-06
最終更新日:2014-12-12
公開日:2014-12-17
識別子（ID）:N-(6-chloro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-sulfonamide
35D
35D
表記:1-[4-(3-{[1-(quinolin-2-yl)azetidin-3-yl]oxy}quinoxalin-2-yl)piperidin-1-yl]ethanone
組成式:C27 H27 N5 O2
SMILES:O=C(N6CCC(c4nc5c(nc4OC3CN(c1nc2c(cc1)cccc2)C3)cccc5)CC6)C
InChi:InChI=1S/C27H27N5O2/c1-18(33)31-14-12-20(13-15-31)26-27(30-24-9-5-4-8-23(24)29-26)34-21-16-32(17-21)25-11-10-19-6-2-3-7-22(19)28-25/h2-11,20-21H,12-17H2,1H3
定義日:2014-06-18
最終更新日:2014-12-12
公開日:2014-12-17
識別子（ID）:1-[4-(3-{[1-(quinolin-2-yl)azetidin-3-yl]oxy}quinoxalin-2-yl)piperidin-1-yl]ethanone
35E
35E
表記:[1-(3-{[1-(quinolin-2-yl)azetidin-3-yl]oxy}pyrazin-2-yl)piperidin-4-yl]methanol
組成式:C22 H25 N5 O2
SMILES:n4ccnc(OC3CN(c1nc2c(cc1)cccc2)C3)c4N5CCC(CC5)CO
InChi:InChI=1S/C22H25N5O2/c28-15-16-7-11-26(12-8-16)21-22(24-10-9-23-21)29-18-13-27(14-18)20-6-5-17-3-1-2-4-19(17)25-20/h1-6,9-10,16,18,28H,7-8,11-15H2
定義日:2014-06-18
最終更新日:2014-12-12
公開日:2014-12-17
識別子（ID）:[1-(3-{[1-(quinolin-2-yl)azetidin-3-yl]oxy}pyrazin-2-yl)piperidin-4-yl]methanol
3VD
3VD
表記:N-{(1S)-1-[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethyl}-9H-purin-6-amine
組成式:C22 H16 Cl F N6
SMILES:Fc1cccc(c1)c2nc5c(cc2C(Nc4ncnc3c4ncn3)C)cccc5Cl
InChi:InChI=1S/C22H16ClFN6/c1-12(29-22-20-21(26-10-25-20)27-11-28-22)16-9-14-5-3-7-17(23)19(14)30-18(16)13-4-2-6-15(24)8-13/h2-12H,1H3,(H2,25,26,27,28,29)/t12-/m0/s1
定義日:2014-11-12
最終更新日:2014-12-12
公開日:2014-12-17
識別子（ID）:N-{(1S)-1-[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethyl}-9H-purin-6-amine

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