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H76
H76
表記:(2S,3S,4R,5S)-2-ethynyl-5-methylpyrrolidine-3,4-diol
組成式:C7 H11 N O2
SMILES:C(#C)C1NC(C)C(O)C1O
InChi:InChI=1S/C7H11NO2/c1-3-5-7(10)6(9)4(2)8-5/h1,4-10H,2H3/t4-,5-,6+,7-/m0/s1
定義日:2014-04-17
最終更新日:2014-09-05
公開日:2014-07-02
識別子（ID）:(2S,3S,4R,5S)-2-ethynyl-5-methylpyrrolidine-3,4-diol
HAU
HAU
表記:1-acetyl-N-(5-methylpyridin-2-yl)piperidine-4-carboxamide
組成式:C14 H19 N3 O2
SMILES:O=C(N2CCC(C(=O)Nc1ncc(cc1)C)CC2)C
InChi:InChI=1S/C14H19N3O2/c1-10-3-4-13(15-9-10)16-14(19)12-5-7-17(8-6-12)11(2)18/h3-4,9,12H,5-8H2,1-2H3,(H,15,16,19)
定義日:2012-10-08
最終更新日:2014-09-05
公開日:2013-06-26
識別子（ID）:1-acetyl-N-(5-methylpyridin-2-yl)piperidine-4-carboxamide
HD2
HD2
表記:4-cyclopentyl-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-2-[[(3S)-oxolan-3-yl]amino]pyrimidine-5-carboxamide
組成式:C24 H34 N4 O3
SMILES:O=C(NC3C2CC1CC3CC(O)(C1)C2)c4cnc(nc4C5CCCC5)NC6CCOC6
InChi:InChI=1S/C24H34N4O3/c29-22(27-20-16-7-14-8-17(20)11-24(30,9-14)10-16)19-12-25-23(26-18-5-6-31-13-18)28-21(19)15-3-1-2-4-15/h12,14-18,20,30H,1-11,13H2,(H,27,29)(H,25,26,28)/t14-,16-,17+,18-,20-,24-/m0/s1
定義日:2012-09-20
最終更新日:2014-09-05
公開日:2012-11-23
識別子（ID）:4-cyclopentyl-N-[(1R,2s,3S,5s,7s)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]-2-[(3S)-tetrahydrofuran-3-ylamino]pyrimidine-5-carboxamide
2E2
2E2
表記:1-{3,5-O-[(4-carboxyphenyl)(phosphono)methylidene]-2-deoxy-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione
組成式:C18 H19 N2 O10 P
SMILES:O=C(O)c1ccc(cc1)C3(OCC4OC(N2C=C(C(=O)NC2=O)C)CC4O3)P(=O)(O)O
InChi:InChI=1S/C18H19N2O10P/c1-9-7-20(17(24)19-15(9)21)14-6-12-13(29-14)8-28-18(30-12,31(25,26)27)11-4-2-10(3-5-11)16(22)23/h2-5,7,12-14H,6,8H2,1H3,(H,22,23)(H,19,21,24)(H2,25,26,27)/t12-,13-,14-,18-/m1/s1
定義日:2013-09-26
最終更新日:2014-09-05
公開日:2014-09-10
識別子（ID）:1-{3,5-O-[(4-carboxyphenyl)(phosphono)methylidene]-2-deoxy-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione
2EW
2EW
表記:(3S,4S)-N-[(2E)-2-iminoethyl]-4-(morpholin-4-ylcarbonyl)-1-(phenylsulfonyl)pyrrolidine-3-carboxamide
組成式:C18 H24 N4 O5 S
SMILES:O=C(N1CCOCC1)C3C(C(=O)NCC=[N@H])CN(S(=O)(=O)c2ccccc2)C3
InChi:InChI=1S/C18H24N4O5S/c19-6-7-20-17(23)15-12-22(28(25,26)14-4-2-1-3-5-14)13-16(15)18(24)21-8-10-27-11-9-21/h1-6,15-16,19H,7-13H2,(H,20,23)/b19-6+/t15-,16-/m1/s1
定義日:2013-10-01
最終更新日:2014-09-05
公開日:2014-09-10
識別子（ID）:(3S,4S)-N-[(2E)-2-iminoethyl]-4-(morpholin-4-ylcarbonyl)-1-(phenylsulfonyl)pyrrolidine-3-carboxamide
2F6
2F6
表記:1',3'-dimethyl-1H,1'H-3,4'-bipyrazole
組成式:C8 H10 N4
SMILES:n1n(cc(c1C)c2nncc2)C
InChi:InChI=1S/C8H10N4/c1-6-7(5-12(2)11-6)8-3-4-9-10-8/h3-5H,1-2H3,(H,9,10)
定義日:2014-03-20
最終更新日:2014-09-05
公開日:2014-06-25
識別子（ID）:1',3'-dimethyl-1H,1'H-3,4'-bipyrazole
2GN
2GN
表記:N-(6-(4-(2h-tetrazol-5-yl)benzyl)-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2,4-dichloro-5-(morpholinosulfonyl)benzamide
組成式:C27 H24 Cl2 N8 O4 S2
SMILES:O=S(=O)(N1CCOCC1)c2cc(c(Cl)cc2Cl)C(=O)Nc3sc4c(c3C#N)CCN(C4)Cc6ccc(c5nnnn5)cc6
InChi:InChI=1S/C27H24Cl2N8O4S2/c28-21-12-22(29)24(43(39,40)37-7-9-41-10-8-37)11-19(21)26(38)31-27-20(13-30)18-5-6-36(15-23(18)42-27)14-16-1-3-17(4-2-16)25-32-34-35-33-25/h1-4,11-12H,5-10,14-15H2,(H,31,38)(H,32,33,34,35)
定義日:2013-02-05
最終更新日:2014-09-05
公開日:2013-07-03
識別子（ID）:2,4-dichloro-N-{3-cyano-6-[4-(2H-tetrazol-5-yl)benzyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl}-5-(morpholin-4-ylsulfonyl)benzamide
2JE
2JE
表記:S-(2-aminoethyl) 1H-imidazole-4-carbothioate
組成式:C6 H9 N3 O S
SMILES:O=C(SCCN)c1ncnc1
InChi:InChI=1S/C6H9N3OS/c7-1-2-11-6(10)5-3-8-4-9-5/h3-4H,1-2,7H2,(H,8,9)
定義日:2014-04-03
最終更新日:2014-09-05
公開日:2014-07-23
識別子（ID）:S-(2-aminoethyl) 1H-imidazole-4-carbothioate
2JW
2JW
表記:1-{2-deoxy-3,5-O-[(4-nitrophenyl)(phosphono)methylidene]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione
組成式:C17 H18 N3 O10 P
SMILES:[O-][N+](=O)c1ccc(cc1)C3(OCC4OC(N2C=C(C(=O)NC2=O)C)CC4O3)P(=O)(O)O
InChi:InChI=1S/C17H18N3O10P/c1-9-7-19(16(22)18-15(9)21)14-6-12-13(29-14)8-28-17(30-12,31(25,26)27)10-2-4-11(5-3-10)20(23)24/h2-5,7,12-14H,6,8H2,1H3,(H,18,21,22)(H2,25,26,27)/t12-,13-,14-,17-/m1/s1
定義日:2013-11-12
最終更新日:2014-09-05
公開日:2014-09-10
識別子（ID）:1-{2-deoxy-3,5-O-[(4-nitrophenyl)(phosphono)methylidene]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione
2K0
2K0
表記:[2-chloro-5-(hydroxymethyl)phenyl]{5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl}methanone
組成式:C23 H22 Cl N5 O2
SMILES:Clc1ccc(cc1C(=O)c5c4cc(c2cn(nc2)C3CCNCC3)cnc4nc5)CO
InChi:InChI=1S/C23H22ClN5O2/c24-21-2-1-14(13-30)7-19(21)22(31)20-11-27-23-18(20)8-15(9-26-23)16-10-28-29(12-16)17-3-5-25-6-4-17/h1-2,7-12,17,25,30H,3-6,13H2,(H,26,27)
定義日:2014-04-07
最終更新日:2014-09-05
公開日:2014-09-10
識別子（ID）:[2-chloro-5-(hydroxymethyl)phenyl]{5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl}methanone
2KO
2KO
表記:2-{2-[2-(2-{4-[(alpha-D-mannopyranosyloxy)methyl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethoxy}ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate
組成式:C45 H61 N5 O12
SMILES:O=C(OCCOCCOCCOCCn1nnc(c1)COC2OC(C(O)C(O)C2O)CO)c3ccccc3C5c6ccc(N(CC)CC)cc6Oc4cc(N(CC)CC)ccc45
InChi:InChI=1S/C45H61N5O12/c1-5-48(6-2)31-13-15-35-37(25-31)61-38-26-32(49(7-3)8-4)14-16-36(38)40(35)33-11-9-10-12-34(33)44(55)59-24-23-58-22-21-57-20-19-56-18-17-50-27-30(46-47-50)29-60-45-43(54)42(53)41(52)39(28-51)62-45/h9-16,25-27,39-43,45,51-54H,5-8,17-24,28-29H2,1-4H3/t39-,41-,42+,43+,45+/m1/s1
定義日:2014-04-08
最終更新日:2014-09-05
公開日:2014-08-27
識別子（ID）:2-{2-[2-(2-{4-[(alpha-D-mannopyranosyloxy)methyl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethoxy}ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate
2KR
2KR
表記:N-[4-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)phenyl]-5-methylpyridin-2-amine
組成式:C19 H17 N5 O
SMILES:n1cccc2nc(OC)n(c12)c4ccc(Nc3ncc(cc3)C)cc4
InChi:InChI=1S/C19H17N5O/c1-13-5-10-17(21-12-13)22-14-6-8-15(9-7-14)24-18-16(4-3-11-20-18)23-19(24)25-2/h3-12H,1-2H3,(H,21,22)
定義日:2014-04-09
最終更新日:2014-09-05
公開日:2014-07-23
識別子（ID）:N-[4-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)phenyl]-5-methylpyridin-2-amine
2L7
2L7
表記:4-[(2-bromo-2-methylpropanoyl)amino]-L-phenylalanine
組成式:C13 H17 Br N2 O3
SMILES:O=C(Nc1ccc(cc1)CC(C(=O)O)N)C(Br)(C)C
InChi:InChI=1S/C13H17BrN2O3/c1-13(2,14)12(19)16-9-5-3-8(4-6-9)7-10(15)11(17)18/h3-6,10H,7,15H2,1-2H3,(H,16,19)(H,17,18)/t10-/m0/s1
定義日:2014-04-15
最終更新日:2014-09-05
公開日:2014-07-23
識別子（ID）:4-[(2-bromo-2-methylpropanoyl)amino]-L-phenylalanine
2LQ
2LQ
表記:4-{[(1R,4E)-cyclooct-4-en-1-ylcarbonyl]amino}-L-phenylalanine
組成式:C18 H24 N2 O3
SMILES:O=C(O)C(N)Cc1ccc(cc1)NC(=O)C2CCC=CCCC2
InChi:InChI=1S/C18H24N2O3/c19-16(18(22)23)12-13-8-10-15(11-9-13)20-17(21)14-6-4-2-1-3-5-7-14/h1-2,8-11,14,16H,3-7,12,19H2,(H,20,21)(H,22,23)/b2-1+/t14-,16-/m0/s1
定義日:2014-04-15
最終更新日:2014-09-05
公開日:2014-07-23
識別子（ID）:4-{[(1R,4E)-cyclooct-4-en-1-ylcarbonyl]amino}-L-phenylalanine
2N0
2N0
表記:1-benzyl-2-ethyl-1,5,6,7-tetrahydro-4H-indol-4-one
組成式:C17 H19 N O
SMILES:O=C2c1cc(n(c1CCC2)Cc3ccccc3)CC
InChi:InChI=1S/C17H19NO/c1-2-14-11-15-16(9-6-10-17(15)19)18(14)12-13-7-4-3-5-8-13/h3-5,7-8,11H,2,6,9-10,12H2,1H3
定義日:2014-04-17
最終更新日:2014-09-05
公開日:2014-05-07
識別子（ID）:1-benzyl-2-ethyl-1,5,6,7-tetrahydro-4H-indol-4-one
2NJ
2NJ
表記:(4S)-1-methyl-4-phenyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
組成式:C16 H16 N2 O
SMILES:O=C3N(c1ccccc1NC(c2ccccc2)C3)C
InChi:InChI=1S/C16H16N2O/c1-18-15-10-6-5-9-13(15)17-14(11-16(18)19)12-7-3-2-4-8-12/h2-10,14,17H,11H2,1H3/t14-/m0/s1
定義日:2014-04-17
最終更新日:2014-09-05
公開日:2014-05-14
識別子（ID）:(4S)-1-methyl-4-phenyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
2NL
2NL
表記:2-{3-[(4-chloropyridin-2-yl)amino]phenoxy}-N-methylacetamide
組成式:C14 H14 Cl N3 O2
SMILES:O=C(NC)COc2cc(Nc1nccc(Cl)c1)ccc2
InChi:InChI=1S/C14H14ClN3O2/c1-16-14(19)9-20-12-4-2-3-11(8-12)18-13-7-10(15)5-6-17-13/h2-8H,9H2,1H3,(H,16,19)(H,17,18)
定義日:2014-04-17
最終更新日:2014-09-05
公開日:2014-06-25
識別子（ID）:2-{3-[(4-chloropyridin-2-yl)amino]phenoxy}-N-methylacetamide
2NM
2NM
表記:3-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole
組成式:C11 H9 F3 N2 O
SMILES:FC(F)(F)c1cc(nn1)c2cc(OC)ccc2
InChi:InChI=1S/C11H9F3N2O/c1-17-8-4-2-3-7(5-8)9-6-10(16-15-9)11(12,13)14/h2-6H,1H3,(H,15,16)
定義日:2014-04-18
最終更新日:2014-09-05
公開日:2014-06-25
識別子（ID）:3-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole
2P7
2P7
表記:[3,4-BIS(FLUORANYL)-2-[(2-FLUORANYL-4-IODANYL-PHENYL)AMINO]PHENYL]-(3-OXIDANYLAZETIDIN-1-YL)METHANONE
組成式:C16 H12 F3 I N2 O2
SMILES:O=C(c2c(Nc1ccc(I)cc1F)c(F)c(F)cc2)N3CC(O)C3
InChi:InChI=1S/C16H12F3IN2O2/c17-11-3-2-10(16(24)22-6-9(23)7-22)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23H,6-7H2
定義日:2012-03-16
最終更新日:2014-09-05
公開日:2012-12-14
識別子（ID）:{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}(3-hydroxyazetidin-1-yl)methanone
HKY
HKY
表記:1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid
組成式:C10 H11 N O2
SMILES:O=C(O)c1ccc2c(c1)CCNC2
InChi:InChI=1S/C10H11NO2/c12-10(13)8-1-2-9-6-11-4-3-7(9)5-8/h1-2,5,11H,3-4,6H2,(H,12,13)
定義日:2013-06-28
最終更新日:2014-09-05
公開日:2014-07-16
識別子（ID）:1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid
HMQ
HMQ
表記:2-[(6R)-6-(dioxidanyl)-6-oxidanyl-3-oxidanylidene-cyclohexa-1,4-dien-1-yl]ethanoic acid
組成式:C8 H8 O6
SMILES:O=C(O)CC1=CC(=O)C=CC1(O)OO
InChi:InChI=1S/C8H8O6/c9-6-1-2-8(12,14-13)5(3-6)4-7(10)11/h1-3,12-13H,4H2,(H,10,11)/t8-/m1/s1
定義日:2012-12-04
最終更新日:2014-09-05
公開日:2013-07-24
識別子（ID）:[(6R)-6-hydroperoxy-6-hydroxy-3-oxocyclohexa-1,4-dien-1-yl]acetic acid
HQ9
HQ9
表記:2-(6-oxidanyl-3-oxidanylidene-cyclohexa-1,4-dien-1-yl)ethanoic acid
組成式:C8 H8 O4
SMILES:O=C(O)CC1=CC(=O)C=CC1O
InChi:InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,7,10H,4H2,(H,11,12)/t7-/m0/s1
定義日:2012-11-30
最終更新日:2014-09-05
公開日:2013-07-24
識別子（ID）:[(6S)-6-hydroxy-3-oxocyclohexa-1,4-dien-1-yl]acetic acid
HUW
HUW
表記:HUPRINE W
組成式:C18 H19 Cl N2 O
SMILES:Clc2ccc1c(N)c3c(nc1c2)CC4C=C(CC3C4)CCO
InChi:InChI=1S/C18H19ClN2O/c19-13-1-2-14-15(9-13)21-16-8-11-5-10(3-4-22)6-12(7-11)17(16)18(14)20/h1-2,5,9,11-12,22H,3-4,6-8H2,(H2,20,21)/t11-,12+/m0/s1
定義日:2012-10-06
最終更新日:2014-09-05
公開日:2013-05-29
識別子（ID）:2-[(7S,11S)-12-amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl]ethanol
HY7
HY7
表記:8-BROMANYL-2-[(4-METHYLPIPERAZIN-1-YL)METHYL]-3H-[1]BENZOFURO[3,2-D]PYRIMIDIN-4-ONE
組成式:C16 H17 Br N4 O2
SMILES:Brc4cc3c(oc1c3N=C(NC1=O)CN2CCN(C)CC2)cc4
InChi:InChI=1S/C16H17BrN4O2/c1-20-4-6-21(7-5-20)9-13-18-14-11-8-10(17)2-3-12(11)23-15(14)16(22)19-13/h2-3,8H,4-7,9H2,1H3,(H,18,19,22)
定義日:2012-03-05
最終更新日:2014-09-05
公開日:2013-01-11
識別子（ID）:8-bromo-2-[(4-methylpiperazin-1-yl)methyl][1]benzofuro[3,2-d]pyrimidin-4(3H)-one
FM7
FM7
表記:[(1S)-1-(3,4-dichlorophenyl)-3-[oxidanyl-[2-[[3-(trifluoromethyl)phenyl]amino]phenyl]carbonyl-amino]propyl]phosphonic acid
組成式:C23 H20 Cl2 F3 N2 O5 P
SMILES:Clc1ccc(cc1Cl)C(CCN(O)C(=O)c3ccccc3Nc2cc(ccc2)C(F)(F)F)P(=O)(O)O
InChi:InChI=1S/C23H20Cl2F3N2O5P/c24-18-9-8-14(12-19(18)25)21(36(33,34)35)10-11-30(32)22(31)17-6-1-2-7-20(17)29-16-5-3-4-15(13-16)23(26,27)28/h1-9,12-13,21,29,32H,10-11H2,(H2,33,34,35)/t21-/m0/s1
定義日:2012-12-30
最終更新日:2014-09-05
公開日:2013-10-09
識別子（ID）:{(1S)-1-(3,4-dichlorophenyl)-3-[hydroxy(2-{[3-(trifluoromethyl)phenyl]amino}benzoyl)amino]propyl}phosphonic acid

223532

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