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W09
W09
表記:N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)-L-tryptophan
組成式:C20 H11 F17 N2 O3
SMILES:FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NC(C(=O)O)Cc2c1ccccc1nc2
InChi:InChI=1S/C20H11F17N2O3/c21-13(22,12(42)39-10(11(40)41)5-7-6-38-9-4-2-1-3-8(7)9)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h1-4,6,10,38H,5H2,(H,39,42)(H,40,41)/t10-/m0/s1
定義日:2014-04-08
最終更新日:2014-11-21
公開日:2014-11-26
識別子（ID）:N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)-L-tryptophan
KR5
KR5
表記:4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-3-oxopropyl]amino}benzenesulfonamide
組成式:C14 H18 N4 O3 S
SMILES:O=C(n1nc(cc1C)C)CCNc2ccc(cc2)S(=O)(=O)N
InChi:InChI=1S/C14H18N4O3S/c1-10-9-11(2)18(17-10)14(19)7-8-16-12-3-5-13(6-4-12)22(15,20)21/h3-6,9,16H,7-8H2,1-2H3,(H2,15,20,21)
定義日:2014-04-25
最終更新日:2014-11-21
公開日:2014-11-26
識別子（ID）:4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-3-oxopropyl]amino}benzenesulfonamide
VC2
VC2
表記:(3S,5S,7aR)-2,2-dimethyl-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid
組成式:C9 H15 N O2 S3
SMILES:O=C(O)C1N2C(SCC2SC1(C)C)CS
InChi:InChI=1S/C9H15NO2S3/c1-9(2)7(8(11)12)10-5(3-13)14-4-6(10)15-9/h5-7,13H,3-4H2,1-2H3,(H,11,12)/t5-,6+,7-/m0/s1
定義日:2013-12-06
最終更新日:2014-11-21
公開日:2014-11-26
識別子（ID）:(3S,5S,7aR)-2,2-dimethyl-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid
7A5
7A5
表記:(8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxobutyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one
組成式:C18 H25 F3 N4 O3
SMILES:FC(F)(F)C3N(C2=NC(N1C(COCC1)C)=CC(=O)N2CC3)CC(=O)C(C)C
InChi:InChI=1S/C18H25F3N4O3/c1-11(2)13(26)9-25-14(18(19,20)21)4-5-24-16(27)8-15(22-17(24)25)23-6-7-28-10-12(23)3/h8,11-12,14H,4-7,9-10H2,1-3H3/t12-,14+/m1/s1
定義日:2014-08-12
最終更新日:2014-11-21
公開日:2014-11-26
識別子（ID）:(8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxobutyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one
JXM
JXM
表記:(8S)-9-[(2R)-2-hydroxy-2-phenylethyl]-2-(morpholin-4-yl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one
組成式:C20 H23 F3 N4 O3
SMILES:FC(F)(F)C3N(C2=NC(N1CCOCC1)=CC(=O)N2CC3)CC(O)c4ccccc4
InChi:InChI=1S/C20H23F3N4O3/c21-20(22,23)16-6-7-26-18(29)12-17(25-8-10-30-11-9-25)24-19(26)27(16)13-15(28)14-4-2-1-3-5-14/h1-5,12,15-16,28H,6-11,13H2/t15-,16-/m0/s1
定義日:2014-08-12
最終更新日:2014-11-21
公開日:2014-11-26
識別子（ID）:(8S)-9-[(2R)-2-hydroxy-2-phenylethyl]-2-(morpholin-4-yl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one
KBK
KBK
表記:[(R)-{2-[hydroxy(methyl)amino]-2-oxoethoxy}(4-methoxyphenyl)methyl]phosphonic acid
組成式:C11 H16 N O7 P
SMILES:O=P(O)(O)C(OCC(=O)N(O)C)c1ccc(OC)cc1
InChi:InChI=1S/C11H16NO7P/c1-12(14)10(13)7-19-11(20(15,16)17)8-3-5-9(18-2)6-4-8/h3-6,11,14H,7H2,1-2H3,(H2,15,16,17)/t11-/m1/s1
定義日:2012-10-04
最終更新日:2014-11-21
公開日:2014-11-26
識別子（ID）:[(R)-{2-[hydroxy(methyl)amino]-2-oxoethoxy}(4-methoxyphenyl)methyl]phosphonic acid
LSX
LSX
表記:[(1S)-4-[hydroxy(methyl)amino]-1-(4-methoxyphenyl)-4-oxobutyl]phosphonic acid
組成式:C12 H18 N O6 P
SMILES:O=P(O)(O)C(c1ccc(OC)cc1)CCC(=O)N(O)C
InChi:InChI=1S/C12H18NO6P/c1-13(15)12(14)8-7-11(20(16,17)18)9-3-5-10(19-2)6-4-9/h3-6,11,15H,7-8H2,1-2H3,(H2,16,17,18)/t11-/m0/s1
定義日:2012-10-04
最終更新日:2014-11-21
公開日:2014-11-26
識別子（ID）:[(1S)-4-[hydroxy(methyl)amino]-1-(4-methoxyphenyl)-4-oxobutyl]phosphonic acid
1UV
1UV
表記:(3aS,4R)-4-amino-13-cyclopropyl-8-fluoro-10-oxo-3a,4,5,6,10,13-hexahydro-1H,3H-pyrrolo[2',1':3,4][1,4]oxazepino[5,6-h]quinoline-11-carboxylic acid
組成式:C19 H20 F N3 O4
SMILES:O=C(O)C4=CN(c3c2c(N1CCC(N)C1COC2)c(F)cc3C4=O)C5CC5
InChi:InChI=1S/C19H20FN3O4/c20-13-5-10-16(23(9-1-2-9)6-11(18(10)24)19(25)26)12-7-27-8-15-14(21)3-4-22(15)17(12)13/h5-6,9,14-15H,1-4,7-8,21H2,(H,25,26)/t14-,15-/m1/s1
定義日:2013-06-12
最終更新日:2014-11-21
公開日:2014-11-26
識別子（ID）:(3aS,4R)-4-amino-13-cyclopropyl-8-fluoro-10-oxo-3a,4,5,6,10,13-hexahydro-1H,3H-pyrrolo[2',1':3,4][1,4]oxazepino[5,6-h]quinoline-11-carboxylic acid
1WB
1WB
表記:5-methoxybenzene-1,3-dicarboxylic acid
組成式:C9 H8 O5
SMILES:O=C(O)c1cc(OC)cc(C(=O)O)c1
InChi:InChI=1S/C9H8O5/c1-14-7-3-5(8(10)11)2-6(4-7)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
定義日:2013-06-28
最終更新日:2014-11-21
公開日:2014-11-26
識別子（ID）:5-methoxybenzene-1,3-dicarboxylic acid
PWF
PWF
表記:2-phenylethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
組成式:C18 H18 O4
SMILES:O=C(OCCc1ccccc1)C=Cc2cc(OC)c(O)cc2
InChi:InChI=1S/C18H18O4/c1-21-17-13-15(7-9-16(17)19)8-10-18(20)22-12-11-14-5-3-2-4-6-14/h2-10,13,19H,11-12H2,1H3/b10-8+
定義日:2014-03-28
最終更新日:2014-11-21
公開日:2014-11-26
識別子（ID）:2-phenylethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PWH
PWH
表記:3-methylbut-2-en-1-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
組成式:C14 H16 O4
SMILES:O=C(OCC=C(/C)C)C=Cc1cc(O)c(O)cc1
InChi:InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+
定義日:2014-03-28
最終更新日:2014-11-21
公開日:2014-11-26
識別子（ID）:3-methylbut-2-en-1-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
3JC
3JC
表記:(7S)-2-amino-4-methyl-7-phenyl-7,8-dihydroquinazolin-5(6H)-one
組成式:C15 H15 N3 O
SMILES:O=C3c1c(nc(nc1CC(c2ccccc2)C3)N)C
InChi:InChI=1S/C15H15N3O/c1-9-14-12(18-15(16)17-9)7-11(8-13(14)19)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H2,16,17,18)/t11-/m0/s1
定義日:2014-08-26
最終更新日:2014-11-21
公開日:2014-11-26
識別子（ID）:(7S)-2-amino-4-methyl-7-phenyl-7,8-dihydroquinazolin-5(6H)-one
3NL
3NL
表記:3-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-{1-[(3S)-pyrrolidin-3-yl]-1H-pyrazol-4-yl}benzamide
組成式:C24 H23 Cl N8 O2
SMILES:Clc1ccccc1NC(=O)Nc2cn(nc2)c3cccc(c3)C(=O)Nc4cn(nc4)C5CNCC5
InChi:InChI=1S/C24H23ClN8O2/c25-21-6-1-2-7-22(21)31-24(35)30-18-12-27-32(15-18)19-5-3-4-16(10-19)23(34)29-17-11-28-33(14-17)20-8-9-26-13-20/h1-7,10-12,14-15,20,26H,8-9,13H2,(H,29,34)(H2,30,31,35)/t20-/m0/s1
定義日:2014-09-26
最終更新日:2014-11-21
公開日:2014-11-26
識別子（ID）:3-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-{1-[(3S)-pyrrolidin-3-yl]-1H-pyrazol-4-yl}benzamide
3QS
3QS
表記:1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-amine
組成式:C22 H28 N6 O
SMILES:n1ccc(nc1N2CCC(OC)CC2)Nc3ncc4c(c3)n(cc4)C5CCCC5
InChi:InChI=1S/C22H28N6O/c1-29-18-8-11-27(12-9-18)22-23-10-6-20(26-22)25-21-14-19-16(15-24-21)7-13-28(19)17-4-2-3-5-17/h6-7,10,13-15,17-18H,2-5,8-9,11-12H2,1H3,(H,23,24,25,26)
定義日:2014-10-09
最終更新日:2014-11-21
公開日:2014-11-26
識別子（ID）:1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-amine
3QW
3QW
表記:N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-(propan-2-yl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
組成式:C23 H28 N8 O
SMILES:O(C)C5CCN(c1nccc(n1)Nc4ncc3c(n(c(c2cnnc2)c3)C(C)C)c4)CC5
InChi:InChI=1S/C23H28N8O/c1-15(2)31-19(17-13-26-27-14-17)10-16-12-25-22(11-20(16)31)28-21-4-7-24-23(29-21)30-8-5-18(32-3)6-9-30/h4,7,10-15,18H,5-6,8-9H2,1-3H3,(H,26,27)(H,24,25,28,29)
定義日:2014-10-09
最終更新日:2014-11-21
公開日:2014-11-26
識別子（ID）:N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-(propan-2-yl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
3QY
3QY
表記:N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
組成式:C20 H22 N8 O
SMILES:O(C)C5CCN(c1nccc(n1)Nc4ncc3c(nc(c2cnnc2)c3)c4)CC5
InChi:InChI=1S/C20H22N8O/c1-29-15-3-6-28(7-4-15)20-21-5-2-18(27-20)26-19-9-17-13(10-22-19)8-16(25-17)14-11-23-24-12-14/h2,5,8-12,15,25H,3-4,6-7H2,1H3,(H,23,24)(H,21,22,26,27)
定義日:2014-10-10
最終更新日:2014-11-21
公開日:2014-11-26
識別子（ID）:N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
3R0
3R0
表記:N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyrazol-4-yl)-3H-imidazo[4,5-c]pyridin-6-amine
組成式:C19 H21 N9 O
SMILES:O(C)C5CCN(c1nccc(n1)Nc3ncc2nc(nc2c3)c4cnnc4)CC5
InChi:InChI=1S/C19H21N9O/c1-29-13-3-6-28(7-4-13)19-20-5-2-16(27-19)26-17-8-14-15(11-21-17)25-18(24-14)12-9-22-23-10-12/h2,5,8-11,13H,3-4,6-7H2,1H3,(H,22,23)(H,24,25)(H,20,21,26,27)
定義日:2014-10-10
最終更新日:2014-11-21
公開日:2014-11-26
識別子（ID）:N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyrazol-4-yl)-3H-imidazo[4,5-c]pyridin-6-amine
3R1
3R1
表記:2,6-dichloro-N-{2-[(2-{[(2S)-1-hydroxypropan-2-yl]amino}-6-methylpyrimidin-4-yl)amino]pyridin-4-yl}benzamide
組成式:C20 H20 Cl2 N6 O2
SMILES:Clc1cccc(Cl)c1C(=O)Nc2cc(ncc2)Nc3nc(nc(c3)C)NC(CO)C
InChi:InChI=1S/C20H20Cl2N6O2/c1-11-8-17(28-20(24-11)25-12(2)10-29)27-16-9-13(6-7-23-16)26-19(30)18-14(21)4-3-5-15(18)22/h3-9,12,29H,10H2,1-2H3,(H3,23,24,25,26,27,28,30)/t12-/m0/s1
定義日:2014-10-10
最終更新日:2014-11-21
公開日:2014-11-26
識別子（ID）:2,6-dichloro-N-{2-[(2-{[(2S)-1-hydroxypropan-2-yl]amino}-6-methylpyrimidin-4-yl)amino]pyridin-4-yl}benzamide
3R9
3R9
表記:(3S,5S,7aR)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid
組成式:C7 H11 N O2 S3
SMILES:O=C(O)C1N2C(SCC2SC1)CS
InChi:InChI=1S/C7H11NO2S3/c9-7(10)4-2-12-6-3-13-5(1-11)8(4)6/h4-6,11H,1-3H2,(H,9,10)/t4-,5+,6-/m1/s1
定義日:2014-10-13
最終更新日:2014-11-21
公開日:2014-11-26
識別子（ID）:(3S,5S,7aR)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid
37K
37K
表記:(1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)ethoxy]phenyl}propyl (2S)-1-[(2S)-2-[(1S)-cyclohex-2-en-1-yl]-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
組成式:C46 H60 N2 O10
SMILES:O=C(N1CCCCC1C(=O)OC(c3cc(OCCN2CCOCC2)ccc3)CCc4ccc(OC)c(OC)c4)C(c5cc(OC)c(OC)c(OC)c5)C6C=CCCC6
InChi:InChI=1S/C46H60N2O10/c1-51-39-20-18-32(28-40(39)52-2)17-19-38(34-14-11-15-36(29-34)57-27-24-47-22-25-56-26-23-47)58-46(50)37-16-9-10-21-48(37)45(49)43(33-12-7-6-8-13-33)35-30-41(53-3)44(55-5)42(31-35)54-4/h7,11-12,14-15,18,20,28-31,33,37-38,43H,6,8-10,13,16-17,19,21-27H2,1-5H3/t33-,37+,38-,43+/m1/s1
定義日:2014-07-04
最終更新日:2014-11-21
公開日:2014-11-26
識別子（ID）:(1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)ethoxy]phenyl}propyl (2S)-1-[(2S)-2-[(1S)-cyclohex-2-en-1-yl]-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
37L
37L
表記:(3-{(1R)-3-(3,4-dimethoxyphenyl)-1-[({(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidin-2-yl}carbonyl)oxy]propyl}phenoxy)acetic acid
組成式:C39 H47 N O11
SMILES:O=C(N3C(C(=O)OC(c1cccc(OCC(=O)O)c1)CCc2ccc(OC)c(OC)c2)CCCC3)C(c4cc(OC)c(OC)c(OC)c4)CC=C
InChi:InChI=1S/C39H47NO11/c1-7-11-29(27-22-34(47-4)37(49-6)35(23-27)48-5)38(43)40-19-9-8-14-30(40)39(44)51-31(26-12-10-13-28(21-26)50-24-36(41)42)17-15-25-16-18-32(45-2)33(20-25)46-3/h7,10,12-13,16,18,20-23,29-31H,1,8-9,11,14-15,17,19,24H2,2-6H3,(H,41,42)/t29-,30-,31+/m0/s1
定義日:2014-07-01
最終更新日:2014-11-21
公開日:2014-11-26
識別子（ID）:(3-{(1R)-3-(3,4-dimethoxyphenyl)-1-[({(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidin-2-yl}carbonyl)oxy]propyl}phenoxy)acetic acid
AF5
AF5
表記:(7aR,8R)-8-amino-4-cyclopropyl-12-fluoro-1-oxo-4,7,7a,8,9,10-hexahydro-1H-pyrrolo[1',2':1,7]azepino[2,3-h]quinoline-2-carboxylic acid
組成式:C20 H20 F N3 O3
SMILES:O=C(O)C3=CN(c2c1C=CCC4N(c1c(F)cc2C3=O)CCC4N)C5CC5
InChi:InChI=1S/C20H20FN3O3/c21-14-8-12-17(24(10-4-5-10)9-13(19(12)25)20(26)27)11-2-1-3-16-15(22)6-7-23(16)18(11)14/h1-2,8-10,15-16H,3-7,22H2,(H,26,27)/t15-,16-/m1/s1
定義日:2013-06-12
最終更新日:2014-11-21
公開日:2014-11-26
識別子（ID）:(7aR,8R)-8-amino-4-cyclopropyl-12-fluoro-1-oxo-4,7,7a,8,9,10-hexahydro-1H-pyrrolo[1',2':1,7]azepino[2,3-h]quinoline-2-carboxylic acid
EUT
EUT
表記:(8S)-9-[3,5-bis(fluoranyl)phenyl]-2-morpholin-4-yl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
組成式:C18 H17 F5 N4 O2
SMILES:Fc1cc(cc(F)c1)N4C3=NC(N2CCOCC2)=CC(=O)N3CCC4C(F)(F)F
InChi:InChI=1S/C18H17F5N4O2/c19-11-7-12(20)9-13(8-11)27-14(18(21,22)23)1-2-26-16(28)10-15(24-17(26)27)25-3-5-29-6-4-25/h7-10,14H,1-6H2/t14-/m0/s1
定義日:2014-08-12
最終更新日:2014-11-21
公開日:2014-11-26
識別子（ID）:(8S)-9-(3,5-difluorophenyl)-2-(morpholin-4-yl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one
HFN
HFN
表記:6-[1-(2,2-difluoro-3-hydroxypropyl)-5-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one
組成式:C21 H18 F3 N3 O3
SMILES:Fc1ccc(cc1)c4n(nc(c4c3ccc2OCC(=O)Nc2c3)C)CC(F)(F)CO
InChi:InChI=1S/C21H18F3N3O3/c1-12-19(14-4-7-17-16(8-14)25-18(29)9-30-17)20(13-2-5-15(22)6-3-13)27(26-12)10-21(23,24)11-28/h2-8,28H,9-11H2,1H3,(H,25,29)
定義日:2014-05-15
最終更新日:2014-11-21
公開日:2014-11-26
識別子（ID）:6-[1-(2,2-difluoro-3-hydroxypropyl)-5-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one
HO4
HO4
表記:5-ethynyl-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
組成式:C13 H14 N4 O4
SMILES:C#Cc2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
InChi:InChI=1S/C13H14N4O4/c1-2-6-3-17(12-8(6)11(14)15-5-16-12)13-10(20)9(19)7(4-18)21-13/h1,3,5,7,9-10,13,18-20H,4H2,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1
定義日:2014-03-24
最終更新日:2014-11-21
公開日:2014-11-26
識別子（ID）:5-ethynyl-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

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