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11E
11E
表記:N-[(2-amino-1,3-benzothiazol-6-yl)carbonyl]glycine
組成式:C10 H9 N3 O3 S
SMILES:O=C(O)CNC(=O)c1ccc2nc(sc2c1)N
InChi:InChI=1S/C10H9N3O3S/c11-10-13-6-2-1-5(3-7(6)17-10)9(16)12-4-8(14)15/h1-3H,4H2,(H2,11,13)(H,12,16)(H,14,15)
定義日:2012-09-28
最終更新日:2013-10-25
公開日:2013-10-30
識別子（ID）:N-[(2-amino-1,3-benzothiazol-6-yl)carbonyl]glycine
1KM
1KM
表記:(2R)-2-azanyl-3-[(1R,2S)-2-oxidanyl-1-phosphono-propyl]sulfanyl-propanoic acid
組成式:C6 H14 N O6 P S
SMILES:C[CH](O)[CH](SC[CH](N)C(O)=O)[P](O)(O)=O
InChi:InChI=1S/C6H14NO6PS/c1-3(8)6(14(11,12)13)15-2-4(7)5(9)10/h3-4,6,8H,2,7H2,1H3,(H,9,10)(H2,11,12,13)/t3-,4-,6+/m0/s1
定義日:2013-03-05
最終更新日:2013-09-27
公開日:2013-10-02
識別子（ID）:(2R)-2-azanyl-3-[(1R,2S)-2-oxidanyl-1-phosphono-propyl]sulfanyl-propanoic acid
1KY
1KY
表記:6-({(1S,5R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]non-9-yl}sulfonyl)-1,3-benzothiazol-2(3H)-one
組成式:C24 H27 N3 O7 S2
SMILES:O=C2N(CCOc1ccc(OC)c(OC)c1)CC3N(C2CCC3)S(=O)(=O)c5ccc4c(SC(=O)N4)c5
InChi:InChI=1S/C24H27N3O7S2/c1-32-20-9-6-16(12-21(20)33-2)34-11-10-26-14-15-4-3-5-19(23(26)28)27(15)36(30,31)17-7-8-18-22(13-17)35-24(29)25-18/h6-9,12-13,15,19H,3-5,10-11,14H2,1-2H3,(H,25,29)/t15-,19+/m1/s1
定義日:2013-03-13
最終更新日:2013-08-23
公開日:2013-08-28
識別子（ID）:6-({(1S,5R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]non-9-yl}sulfonyl)-1,3-benzothiazol-2(3H)-one
1KZ
1KZ
表記:2-(3,4-dimethoxyphenoxy)ethyl (2S)-1-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]piperidine-2-carboxylate
組成式:C23 H26 N2 O8 S2
SMILES:O=C(OCCOc1ccc(OC)c(OC)c1)C2N(CCCC2)S(=O)(=O)c4ccc3c(SC(=O)N3)c4
InChi:InChI=1S/C23H26N2O8S2/c1-30-19-9-6-15(13-20(19)31-2)32-11-12-33-22(26)18-5-3-4-10-25(18)35(28,29)16-7-8-17-21(14-16)34-23(27)24-17/h6-9,13-14,18H,3-5,10-12H2,1-2H3,(H,24,27)/t18-/m0/s1
定義日:2013-03-13
最終更新日:2013-08-23
公開日:2013-08-28
識別子（ID）:2-(3,4-dimethoxyphenoxy)ethyl (2S)-1-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]piperidine-2-carboxylate
1EH
1EH
表記:4-(5-{[(2-chloropyridin-4-yl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide
組成式:C20 H14 Cl N3 O2 S2
SMILES:O=C(c3sc(c2c1c(sc(C(=O)N)c1)ccc2)cc3)NCc4ccnc(Cl)c4
InChi:InChI=1S/C20H14ClN3O2S2/c21-18-8-11(6-7-23-18)10-24-20(26)16-5-4-15(27-16)12-2-1-3-14-13(12)9-17(28-14)19(22)25/h1-9H,10H2,(H2,22,25)(H,24,26)
定義日:2013-01-03
最終更新日:2013-08-23
公開日:2013-08-28
識別子（ID）:4-(5-{[(2-chloropyridin-4-yl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide
JFK
JFK
表記:(1S,6R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-10-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]-3,10-diazabicyclo[4.3.1]decan-2-one
組成式:C25 H29 N3 O7 S2
SMILES:O=C2N(CCOc1ccc(OC)c(OC)c1)CCC3N(C2CCC3)S(=O)(=O)c5ccc4c(SC(=O)N4)c5
InChi:InChI=1S/C25H29N3O7S2/c1-33-21-9-6-17(14-22(21)34-2)35-13-12-27-11-10-16-4-3-5-20(24(27)29)28(16)37(31,32)18-7-8-19-23(15-18)36-25(30)26-19/h6-9,14-16,20H,3-5,10-13H2,1-2H3,(H,26,30)/t16-,20+/m1/s1
定義日:2013-03-13
最終更新日:2013-08-23
公開日:2013-08-28
識別子（ID）:(1S,6R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-10-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]-3,10-diazabicyclo[4.3.1]decan-2-one
1U0
1U0
表記:2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1R)-1,2-dihydroxyethyl]-3-methylthiophen-2-yl}ethyl trihydrogen diphosphate
組成式:C15 H23 N3 O9 P2 S
SMILES:O=P(O)(O)OP(=O)(O)OCCc1sc(c(c1C)Cc2cnc(nc2N)C)C(O)CO
InChi:InChI=1S/C15H23N3O9P2S/c1-8-11(5-10-6-17-9(2)18-15(10)16)14(12(20)7-19)30-13(8)3-4-26-29(24,25)27-28(21,22)23/h6,12,19-20H,3-5,7H2,1-2H3,(H,24,25)(H2,16,17,18)(H2,21,22,23)/t12-/m1/s1
定義日:2013-06-05
最終更新日:2013-08-16
公開日:2013-08-21
識別子（ID）:2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1R)-1,2-dihydroxyethyl]-3-methylthiophen-2-yl}ethyl trihydrogen diphosphate
1EJ
1EJ
表記:3-chloro-6-[3-(4-fluorophenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid
組成式:C17 H9 Cl F N3 O2 S2
SMILES:Fc1ccc(cc1)c4nnc(S)n4c3ccc2c(sc(c2Cl)C(=O)O)c3
InChi:InChI=1S/C17H9ClFN3O2S2/c18-13-11-6-5-10(7-12(11)26-14(13)16(23)24)22-15(20-21-17(22)25)8-1-3-9(19)4-2-8/h1-7H,(H,21,25)(H,23,24)
定義日:2013-01-03
最終更新日:2013-08-09
公開日:2013-08-14
識別子（ID）:3-chloro-6-[3-(4-fluorophenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid
1XB
1XB
表記:2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-[1,2]oxazolo[5,4-c]thieno[2,3-e]azepin-6-yl]acetamide
組成式:C20 H18 Cl N3 O2 S
SMILES:Clc4ccc(C2=NC(c1onc(c1c3sc(c(c23)C)C)C)CC(=O)N)cc4
InChi:InChI=1S/C20H18ClN3O2S/c1-9-11(3)27-20-16(9)18(12-4-6-13(21)7-5-12)23-14(8-15(22)25)19-17(20)10(2)24-26-19/h4-7,14H,8H2,1-3H3,(H2,22,25)/t14-/m0/s1
定義日:2013-07-24
最終更新日:2013-08-02
公開日:2013-08-07
識別子（ID）:2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-[1,2]oxazolo[5,4-c]thieno[2,3-e]azepin-6-yl]acetamide
DWV
DWV
表記:(5Z)-5-(3,4-dichlorobenzylidene)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4(5H)-one
組成式:C15 H15 Cl2 N3 O S
SMILES:Clc1ccc(cc1Cl)C=C2/SC(=NC2=O)N3CCN(C)CC3
InChi:InChI=1S/C15H15Cl2N3OS/c1-19-4-6-20(7-5-19)15-18-14(21)13(22-15)9-10-2-3-11(16)12(17)8-10/h2-3,8-9H,4-7H2,1H3/b13-9-
定義日:2013-05-16
最終更新日:2013-07-26
公開日:2013-07-31
識別子（ID）:(5Z)-5-(3,4-dichlorobenzylidene)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4(5H)-one
DWW
DWW
表記:[2-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boronic acid
組成式:C21 H20 B Cl2 N3 O3 S
SMILES:Clc1ccc(cc1Cl)C=C2/SC(=NC2=O)N4CCN(Cc3ccccc3B(O)O)CC4
InChi:InChI=1S/C21H20BCl2N3O3S/c23-17-6-5-14(11-18(17)24)12-19-20(28)25-21(31-19)27-9-7-26(8-10-27)13-15-3-1-2-4-16(15)22(29)30/h1-6,11-12,29-30H,7-10,13H2/b19-12-
定義日:2013-05-16
最終更新日:2013-07-26
公開日:2013-07-31
識別子（ID）:[2-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boronic acid
DWX
DWX
表記:[3-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boronic acid
組成式:C21 H20 B Cl2 N3 O3 S
SMILES:Clc1ccc(cc1Cl)C=C2/SC(=NC2=O)N4CCN(Cc3cccc(B(O)O)c3)CC4
InChi:InChI=1S/C21H20BCl2N3O3S/c23-17-5-4-14(11-18(17)24)12-19-20(28)25-21(31-19)27-8-6-26(7-9-27)13-15-2-1-3-16(10-15)22(29)30/h1-5,10-12,29-30H,6-9,13H2/b19-12-
定義日:2013-05-16
最終更新日:2013-07-26
公開日:2013-07-31
識別子（ID）:[3-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boronic acid
DWY
DWY
表記:[4-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boronic acid
組成式:C21 H20 B Cl2 N3 O3 S
SMILES:Clc1ccc(cc1Cl)C=C2/SC(=NC2=O)N4CCN(Cc3ccc(B(O)O)cc3)CC4
InChi:InChI=1S/C21H20BCl2N3O3S/c23-17-6-3-15(11-18(17)24)12-19-20(28)25-21(31-19)27-9-7-26(8-10-27)13-14-1-4-16(5-2-14)22(29)30/h1-6,11-12,29-30H,7-10,13H2/b19-12-
定義日:2013-05-16
最終更新日:2013-07-26
公開日:2013-07-31
識別子（ID）:[4-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boronic acid
DXY
DXY
表記:N-({4-[(1S)-4-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)-1-(methylsulfanyl)butyl]phenyl}carbonyl)-L-glutamic acid
組成式:C21 H27 N5 O6 S
SMILES:O=C1C(=C(N=C(N)N1)N)CCCC(SC)c2ccc(C(=O)NC(C(=O)O)CCC(=O)O)cc2
InChi:InChI=1S/C21H27N5O6S/c1-33-15(4-2-3-13-17(22)25-21(23)26-19(13)30)11-5-7-12(8-6-11)18(29)24-14(20(31)32)9-10-16(27)28/h5-8,14-15H,2-4,9-10H2,1H3,(H,24,29)(H,27,28)(H,31,32)(H5,22,23,25,26,30)/t14-,15-/m0/s1
定義日:2008-11-20
最終更新日:2013-07-26
公開日:2013-07-31
識別子（ID）:N-({4-[(1S)-4-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)-1-(methylsulfanyl)butyl]phenyl}carbonyl)-L-glutamic acid
DXZ
DXZ
表記:N-({4-[(1R)-4-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)-1-(methylsulfanyl)butyl]phenyl}carbonyl)-L-glutamic acid
組成式:C21 H27 N5 O6 S
SMILES:O=C1C(=C(N=C(N)N1)N)CCCC(SC)c2ccc(C(=O)NC(C(=O)O)CCC(=O)O)cc2
InChi:InChI=1S/C21H27N5O6S/c1-33-15(4-2-3-13-17(22)25-21(23)26-19(13)30)11-5-7-12(8-6-11)18(29)24-14(20(31)32)9-10-16(27)28/h5-8,14-15H,2-4,9-10H2,1H3,(H,24,29)(H,27,28)(H,31,32)(H5,22,23,25,26,30)/t14-,15+/m0/s1
定義日:2008-12-17
最終更新日:2013-07-26
公開日:2013-07-31
識別子（ID）:N-({4-[(1R)-4-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)-1-(methylsulfanyl)butyl]phenyl}carbonyl)-L-glutamic acid
1SU
1SU
表記:N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]acetyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide
組成式:C27 H18 F4 N4 O3 S
SMILES:FC(F)(F)c1cccc(c1)CC(=O)Nc5c(F)ccc(Oc2ccc3nc(sc3c2C#N)NC(=O)C4CC4)c5
InChi:InChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37)
定義日:2013-05-23
最終更新日:2013-07-19
公開日:2013-07-24
識別子（ID）:N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]acetyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide
1SW
1SW
表記:N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide
組成式:C26 H17 F4 N5 O3 S
SMILES:FC(F)(F)c1cc(ccc1)NC(=O)Nc5c(F)ccc(Oc2ccc3nc(sc3c2C#N)NC(=O)C4CC4)c5
InChi:InChI=1S/C26H17F4N5O3S/c27-18-7-6-16(11-20(18)33-24(37)32-15-3-1-2-14(10-15)26(28,29)30)38-21-9-8-19-22(17(21)12-31)39-25(34-19)35-23(36)13-4-5-13/h1-3,6-11,13H,4-5H2,(H2,32,33,37)(H,34,35,36)
定義日:2013-05-23
最終更新日:2013-07-19
公開日:2013-07-24
識別子（ID）:N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide
20K
20K
表記:2-chloro-N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N~1~,N~1~-dimethylbenzene-1,4-diamine
組成式:C17 H18 Cl N5 S
SMILES:Clc1c(N(C)C)ccc(c1)Nc3nc(c2sc(nc2C)C)ccn3
InChi:InChI=1S/C17H18ClN5S/c1-10-16(24-11(2)20-10)14-7-8-19-17(22-14)21-12-5-6-15(23(3)4)13(18)9-12/h5-9H,1-4H3,(H,19,21,22)
定義日:2011-07-13
最終更新日:2013-05-03
公開日:2013-05-08
識別子（ID）:2-chloro-N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N~1~,N~1~-dimethylbenzene-1,4-diamine
16K
16K
表記:4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
組成式:C15 H13 N5 O2 S
SMILES:[O-][N+](=O)c1cccc(c1)Nc3nc(c2sc(nc2C)C)ccn3
InChi:InChI=1S/C15H13N5O2S/c1-9-14(23-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(8-11)20(21)22/h3-8H,1-2H3,(H,16,18,19)
定義日:2011-04-05
最終更新日:2013-04-26
公開日:2013-05-01
識別子（ID）:4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
1DH
1DH
表記:5-chloro-1,3-thiazol-2-amine
組成式:C3 H3 Cl N2 S
SMILES:Clc1sc(nc1)N
InChi:InChI=1S/C3H3ClN2S/c4-2-1-6-3(5)7-2/h1H,(H2,5,6)
定義日:2012-12-11
最終更新日:2013-03-22
公開日:2013-03-27
識別子（ID）:5-chloro-1,3-thiazol-2-amine
CCI
CCI
表記:CALICHEAMICIN GAMMA-1-OLIGOSACCHARIDE
組成式:C38 H61 I N2 O17 S
SMILES:Ic2c(c(c(OC)c(OC)c2OC1OC(C)C(O)C(OC)C1O)C(=O)SC3C(O)CC(OC3C)ONC5C(O)C(OC4OCC(NCC)C(OC)C4)C(OC)OC5C)C
InChi:InChI=1S/C38H61IN2O17S/c1-11-40-19-14-52-22(13-21(19)47-6)56-33-28(44)26(16(3)54-38(33)51-10)41-58-23-12-20(42)35(18(5)53-23)59-36(46)24-15(2)25(39)31(34(50-9)30(24)48-7)57-37-29(45)32(49-8)27(43)17(4)55-37/h16-23,26-29,32-33,35,37-38,40-45H,11-14H2,1-10H3/t16-,17+,18-,19+,20+,21+,22+,23+,26-,27+,28+,29-,32-,33-,35-,37+,38-/m1/s1
定義日:1999-10-10
最終更新日:2013-03-19
識別子（ID）:S-[(2R,3S,4S,6S)-6-({[(2R,3S,4S,5R,6R)-5-{[(2S,4S,5S)-5-(ethylamino)-4-methoxytetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-methoxy-2-methyltetrahydro-2H-pyran-3-yl]amino}oxy)-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl] 4-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-iodo-5,6-dimethoxy-2-methylbenzenecarbothioate (non-preferred name)
0KU
0KU
表記:N-(4-chlorophenyl)-N'-{(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl][(2S)-piperidin-2-yl]methyl}ethanediamide
組成式:C19 H23 Cl N4 O3 S
SMILES:O=C(NC(c1nc(c(s1)CO)C)C2NCCCC2)C(=O)Nc3ccc(Cl)cc3
InChi:InChI=1S/C19H23ClN4O3S/c1-11-15(10-25)28-19(22-11)16(14-4-2-3-9-21-14)24-18(27)17(26)23-13-7-5-12(20)6-8-13/h5-8,14,16,21,25H,2-4,9-10H2,1H3,(H,23,26)(H,24,27)/t14-,16-/m0/s1
定義日:2012-02-06
最終更新日:2013-03-15
公開日:2013-03-20
識別子（ID）:N-(4-chlorophenyl)-N'-{(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl][(2S)-piperidin-2-yl]methyl}ethanediamide
0KW
0KW
表記:N-(4-chlorophenyl)-N'-{(S)-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl][(2S)-piperidin-2-yl]methyl}ethanediamide
組成式:C20 H25 Cl N4 O3 S
SMILES:O=C(NC(c1nc(c(s1)CCO)C)C2NCCCC2)C(=O)Nc3ccc(Cl)cc3
InChi:InChI=1S/C20H25ClN4O3S/c1-12-16(9-11-26)29-20(23-12)17(15-4-2-3-10-22-15)25-19(28)18(27)24-14-7-5-13(21)6-8-14/h5-8,15,17,22,26H,2-4,9-11H2,1H3,(H,24,27)(H,25,28)/t15-,17-/m0/s1
定義日:2012-02-06
最終更新日:2013-03-15
公開日:2013-03-20
識別子（ID）:N-(4-chlorophenyl)-N'-{(S)-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl][(2S)-piperidin-2-yl]methyl}ethanediamide
MMJ
MMJ
表記:N-methyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanamine
組成式:C12 H14 N2 S
SMILES:n1c(c(sc1c2ccccc2)CNC)C
InChi:InChI=1S/C12H14N2S/c1-9-11(8-13-2)15-12(14-9)10-6-4-3-5-7-10/h3-7,13H,8H2,1-2H3
定義日:2012-03-29
最終更新日:2013-01-25
公開日:2013-01-25
識別子（ID）:N-methyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanamine
FBB
FBB
表記:6-fluoro-1,3-benzothiazol-2-amine
組成式:C7 H5 F N2 S
SMILES:Fc1ccc2nc(sc2c1)N
InChi:InChI=1S/C7H5FN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)
定義日:2012-03-28
最終更新日:2013-01-25
公開日:2013-01-25
識別子（ID）:6-fluoro-1,3-benzothiazol-2-amine

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