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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
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
0F1
0F1
表記:3,6-dichloro-1-benzothiophene-2-carboxylic acid
組成式:C9 H4 Cl2 O2 S
SMILES:O=C(O)c2sc1cc(Cl)ccc1c2Cl
InChi:InChI=1S/C9H4Cl2O2S/c10-4-1-2-5-6(3-4)14-8(7(5)11)9(12)13/h1-3H,(H,12,13)
定義日:2011-12-30
最終更新日:2013-01-11
公開日:2013-01-11
識別子（ID）:3,6-dichloro-1-benzothiophene-2-carboxylic acid
TJF
TJF
表記:4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-{[3-(morpholin-4-ylcarbonyl)phenyl]amino}pyrimidine-5-carbonitrile
組成式:C21 H21 N7 O2 S
SMILES:O=C(N1CCOCC1)c2cc(ccc2)Nc3ncc(C#N)c(n3)c4sc(nc4C)NC
InChi:InChI=1S/C21H21N7O2S/c1-13-18(31-21(23-2)25-13)17-15(11-22)12-24-20(27-17)26-16-5-3-4-14(10-16)19(29)28-6-8-30-9-7-28/h3-5,10,12H,6-9H2,1-2H3,(H,23,25)(H,24,26,27)
定義日:2012-10-03
最終更新日:2013-01-04
公開日:2013-01-04
識別子（ID）:4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-{[3-(morpholin-4-ylcarbonyl)phenyl]amino}pyrimidine-5-carbonitrile
17V
17V
表記:2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide
組成式:C18 H18 N4 O2 S
SMILES:O=C(N)c3cc4OCCc2c(sc(c1ncnn1C(C)C)c2)c4cc3
InChi:InChI=1S/C18H18N4O2S/c1-10(2)22-18(20-9-21-22)15-8-11-5-6-24-14-7-12(17(19)23)3-4-13(14)16(11)25-15/h3-4,7-10H,5-6H2,1-2H3,(H2,19,23)
定義日:2012-10-29
最終更新日:2013-01-04
公開日:2013-01-04
識別子（ID）:2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide
2N6
2N6
表記:4-(2,4-dimethylphenyl)-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
組成式:C16 H14 N4 S
SMILES:N#Cc2c1c(nc(nc1nc2)SC)c3ccc(cc3C)C
InChi:InChI=1S/C16H14N4S/c1-9-4-5-12(10(2)6-9)14-13-11(7-17)8-18-15(13)20-16(19-14)21-3/h4-6,8H,1-3H3,(H,18,19,20)
定義日:2012-06-06
最終更新日:2012-10-19
公開日:2012-10-19
識別子（ID）:4-(2,4-dimethylphenyl)-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
0RO
0RO
表記:4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidine
組成式:C18 H25 N5 S2
SMILES:N1=C(SC(C)(C)C1)N4CCN(c3ncnc2sc(cc23)CCC)CC4
InChi:InChI=1S/C18H25N5S2/c1-4-5-13-10-14-15(20-12-21-16(14)24-13)22-6-8-23(9-7-22)17-19-11-18(2,3)25-17/h10,12H,4-9,11H2,1-3H3
定義日:2012-08-23
最終更新日:2012-10-05
公開日:2012-10-05
識別子（ID）:4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidine
0S6
0S6
表記:methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate
組成式:C20 H19 Cl N4 O2 S
SMILES:O=C(OC)CC3N=C(c1ccc(Cl)cc1)c4c(c(sc4n2c(nnc23)C)C)C
InChi:InChI=1S/C20H19ClN4O2S/c1-10-11(2)28-20-17(10)18(13-5-7-14(21)8-6-13)22-15(9-16(26)27-4)19-24-23-12(3)25(19)20/h5-8,15H,9H2,1-4H3/t15-/m0/s1
定義日:2012-05-16
最終更新日:2012-09-07
公開日:2012-09-07
識別子（ID）:methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate
0VS
0VS
表記:L-gamma-glutamyl-S-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-L-cysteinylglycine
組成式:C21 H23 N3 O8 S
SMILES:O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC2=C(C(=O)c1c(cccc1)C2=O)C
InChi:InChI=1S/C21H23N3O8S/c1-10-17(28)11-4-2-3-5-12(11)18(29)19(10)33-9-14(20(30)23-8-16(26)27)24-15(25)7-6-13(22)21(31)32/h2-5,13-14H,6-9,22H2,1H3,(H,23,30)(H,24,25)(H,26,27)(H,31,32)/t13-,14-/m0/s1
定義日:2012-07-13
最終更新日:2012-09-07
公開日:2012-09-07
識別子（ID）:L-gamma-glutamyl-S-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-L-cysteinylglycine
0NJ
0NJ
表記:2-(2-fluorophenyl)-6-methoxy-1,3-benzothiazole
組成式:C14 H10 F N O S
SMILES:Fc3ccccc3c1nc2ccc(OC)cc2s1
InChi:InChI=1S/C14H10FNOS/c1-17-9-6-7-12-13(8-9)18-14(16-12)10-4-2-3-5-11(10)15/h2-8H,1H3
定義日:2012-03-18
最終更新日:2012-08-31
公開日:2012-08-31
識別子（ID）:2-(2-fluorophenyl)-6-methoxy-1,3-benzothiazole
E94
E94
表記:4-(3-chlorophenyl)-5-{2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}-2-{[2-(piperidin-1-yl)ethyl]amino}thiophene-3-carbonitrile
組成式:C28 H27 Cl N6 O S
SMILES:Clc5cccc(c2c(sc(NCCN1CCCCC1)c2C#N)c3nc(ncc3)Nc4cccc(O)c4)c5
InChi:InChI=1S/C28H27ClN6OS/c29-20-7-4-6-19(16-20)25-23(18-30)27(31-12-15-35-13-2-1-3-14-35)37-26(25)24-10-11-32-28(34-24)33-21-8-5-9-22(36)17-21/h4-11,16-17,31,36H,1-3,12-15H2,(H,32,33,34)
定義日:2012-07-09
最終更新日:2012-08-24
公開日:2012-08-24
識別子（ID）:4-(3-chlorophenyl)-5-{2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}-2-{[2-(piperidin-1-yl)ethyl]amino}thiophene-3-carbonitrile
D1Q
D1Q
表記:4-{3-[(4-chlorophenyl)amino]-3-oxopropyl}-3-({[5-(propan-2-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]carbonyl}amino)benzoic acid
組成式:C26 H27 Cl N4 O4 S
SMILES:Clc1ccc(cc1)NC(=O)CCc2ccc(C(=O)O)cc2NC(=O)c3nc4c(s3)CN(CC4)C(C)C
InChi:InChI=1S/C26H27ClN4O4S/c1-15(2)31-12-11-20-22(14-31)36-25(30-20)24(33)29-21-13-17(26(34)35)4-3-16(21)5-10-23(32)28-19-8-6-18(27)7-9-19/h3-4,6-9,13,15H,5,10-12,14H2,1-2H3,(H,28,32)(H,29,33)(H,34,35)
定義日:2011-09-27
最終更新日:2012-08-24
公開日:2012-08-24
識別子（ID）:4-{3-[(4-chlorophenyl)amino]-3-oxopropyl}-3-({[5-(propan-2-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]carbonyl}amino)benzoic acid
D46
D46
表記:N-[2-({[(5-chlorothiophen-2-yl)carbonyl]amino}methyl)phenyl]-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
組成式:C20 H19 Cl N4 O2 S2
SMILES:Clc1sc(cc1)C(=O)NCc2ccccc2NC(=O)c3nc4c(s3)CN(CC4)C
InChi:InChI=1S/C20H19ClN4O2S2/c1-25-9-8-14-16(11-25)29-20(24-14)19(27)23-13-5-3-2-4-12(13)10-22-18(26)15-6-7-17(21)28-15/h2-7H,8-11H2,1H3,(H,22,26)(H,23,27)
定義日:2011-09-28
最終更新日:2012-08-24
公開日:2012-08-24
識別子（ID）:N-[2-({[(5-chlorothiophen-2-yl)carbonyl]amino}methyl)phenyl]-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
RTZ
RTZ
表記:10-{2-[(2R)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-phenothiazine
組成式:C21 H26 N2 S2
SMILES:S(c2cc1N(c3c(Sc1cc2)cccc3)CCC4N(C)CCCC4)C
InChi:InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/t16-/m1/s1
定義日:2011-08-10
最終更新日:2012-08-03
識別子（ID）:10-{2-[(2R)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-phenothiazine
0TE
0TE
表記:chloro{methyl hydrogenato(3-)-kappa~2~N,S [pyridin-2-yl(pyridin-2(1H)-ylidene-kappaN)methyl]carbonodithiohydrazonate}copper
組成式:C13 H11 Cl Cu N4 S2
SMILES:Cl[Cu]34SC(=NN4C(c1ncccc1)=C2N3C=CC=C2)SC
InChi:InChI=1S/C13H12N4S2.ClH.Cu/c1-19-13(18)17-16-12(10-6-2-4-8-14-10)11-7-3-5-9-15-11
定義日:2012-06-06
最終更新日:2012-07-27
識別子（ID）:chloro{methyl hydrogenato(3-)-kappa~2~N,S [pyridin-2-yl(pyridin-2(1H)-ylidene-kappaN)methyl]carbonodithiohydrazonate}copper
18K
18K
表記:N'-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N,N-dimethylbenzene-1,4-diamine
組成式:C16 H18 N6 S
SMILES:n2c(c1sc(nc1C)N)ccnc2Nc3ccc(N(C)C)cc3
InChi:InChI=1S/C16H18N6S/c1-10-14(23-15(17)19-10)13-8-9-18-16(21-13)20-11-4-6-12(7-5-11)22(2)3/h4-9H,1-3H3,(H2,17,19)(H,18,20,21)
定義日:2011-07-15
最終更新日:2012-07-27
識別子（ID）:N'-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N,N-dimethylbenzene-1,4-diamine
19K
19K
表記:N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N~1~,N~1~-dimethyl-2-nitrobenzene-1,4-diamine
組成式:C17 H18 N6 O2 S
SMILES:[O-][N+](=O)c1c(N(C)C)ccc(c1)Nc3nc(c2sc(nc2C)C)ccn3
InChi:InChI=1S/C17H18N6O2S/c1-10-16(26-11(2)19-10)13-7-8-18-17(21-13)20-12-5-6-14(22(3)4)15(9-12)23(24)25/h5-9H,1-4H3,(H,18,20,21)
定義日:2011-08-16
最終更新日:2012-07-27
識別子（ID）:N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N~1~,N~1~-dimethyl-2-nitrobenzene-1,4-diamine
VHA
VHA
表記:22-methyl-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8(24),9,11,19,21-nonaen-4-amine
組成式:C21 H21 N3 O2 S
SMILES:n1c2c4c(ccc(OCCCCOc3cccc(Sc(nc1N)c2)c3)c4)C
InChi:InChI=1S/C21H21N3O2S/c1-14-7-8-16-12-18(14)19-13-20(24-21(22)23-19)27-17-6-4-5-15(11-17)25-9-2-3-10-26-16/h4-8,11-13H,2-3,9-10H2,1H3,(H2,22,23,24)
定義日:2011-09-07
最終更新日:2012-07-13
識別子（ID）:22-methyl-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8(24),9,11,19,21-nonaen-4-amine
7LI
7LI
表記:(5Z)-5-{2-[(3R)-3-aminopiperidin-1-yl]-3-(propan-2-yloxy)benzylidene}-1,3-thiazolidine-2,4-dione
組成式:C18 H23 N3 O3 S
SMILES:O=C1C(SC(=O)N1)=Cc2cccc(OC(C)C)c2N3CCCC(N)C3
InChi:InChI=1S/C18H23N3O3S/c1-11(2)24-14-7-3-5-12(9-15-17(22)20-18(23)25-15)16(14)21-8-4-6-13(19)10-21/h3,5,7,9,11,13H,4,6,8,10,19H2,1-2H3,(H,20,22,23)/b15-9-/t13-/m1/s1
定義日:2012-02-22
最終更新日:2012-07-06
識別子（ID）:(5Z)-5-{2-[(3R)-3-aminopiperidin-1-yl]-3-(propan-2-yloxy)benzylidene}-1,3-thiazolidine-2,4-dione
CGK
CGK
表記:3-[(2R,3aR,5R,6R,6aR)-5-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2,6-dihydroxytetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]propanoic acid
組成式:C19 H27 N5 O16 P2 S
SMILES:O=C(O)CCC1(OC2C(O)C(OC2S1)COP(=O)(O)OP(=O)(OCC5OC(n3c4ncnc(N)c4nc3)C(O)C5O)O)O
InChi:InChI=1S/C19H27N5O16P2S/c20-15-10-16(22-5-21-15)24(6-23-10)17-13(29)11(27)7(37-17)3-35-41(31,32)40-42(33,34)36-4-8-12(28)14-18(38-8)43-19(30,39-14)2-1-9(25)26/h5-8,11-14,17-18,27-30H,1-4H2,(H,25,26)(H,31,32)(H,33,34)(H2,20,21,22)/t7-,8-,11-,12-,13-,14-,17-,18-,19-/m1/s1
定義日:2012-06-11
最終更新日:2012-06-15
識別子（ID）:3-[(2R,3aR,5R,6R,6aR)-5-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2,6-dihydroxytetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]propanoic acid (non-preferred name)
0RR
0RR
表記:3-{(5Z)-5-[5-chloro-1-(2,6-dichlorobenzyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}propanoic acid
組成式:C21 H13 Cl3 N2 O4 S2
SMILES:S=C1S/C(C(=O)N1CCC(=O)O)=C3/c2cc(Cl)ccc2N(C3=O)Cc4c(Cl)cccc4Cl
InChi:InChI=1S/C21H13Cl3N2O4S2/c22-10-4-5-15-11(8-10)17(18-20(30)25(21(31)32-18)7-6-16(27)28)19(29)26(15)9-12-13(23)2-1-3-14(12)24/h1-5,8H,6-7,9H2,(H,27,28)/b18-17-
定義日:2012-05-07
最終更新日:2012-06-08
識別子（ID）:3-{(5Z)-5-[5-chloro-1-(2,6-dichlorobenzyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}propanoic acid
3T0
3T0
表記:(5Z)-5-(5-bromo-2-methoxybenzylidene)-3-(4-methylbenzyl)-1,3-thiazolidine-2,4-dione
組成式:C19 H16 Br N O3 S
SMILES:O=C1S/C(C(=O)N1Cc2ccc(cc2)C)=Cc3cc(Br)ccc3OC
InChi:InChI=1S/C19H16BrNO3S/c1-12-3-5-13(6-4-12)11-21-18(22)17(25-19(21)23)10-14-9-15(20)7-8-16(14)24-2/h3-10H,11H2,1-2H3/b17-10-
定義日:2011-08-04
最終更新日:2012-05-18
識別子（ID）:(5Z)-5-(5-bromo-2-methoxybenzylidene)-3-(4-methylbenzyl)-1,3-thiazolidine-2,4-dione
0JA
0JA
表記:2-chloro-3-(1-cyanocyclopropyl)-N-[5-({2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}oxy)-2-fluorophenyl]benzamide
組成式:C27 H19 Cl F N5 O3 S
SMILES:N#CC6(c1cccc(c1Cl)C(=O)Nc5c(F)ccc(Oc2nc3sc(nc3cc2)NC(=O)C4CC4)c5)CC6
InChi:InChI=1S/C27H19ClFN5O3S/c28-22-16(2-1-3-17(22)27(13-30)10-11-27)24(36)31-20-12-15(6-7-18(20)29)37-21-9-8-19-25(33-21)38-26(32-19)34-23(35)14-4-5-14/h1-3,6-9,12,14H,4-5,10-11H2,(H,31,36)(H,32,34,35)
定義日:2012-01-20
最終更新日:2012-04-06
識別子（ID）:2-chloro-3-(1-cyanocyclopropyl)-N-[5-({2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}oxy)-2-fluorophenyl]benzamide
0FS
0FS
表記:(5Z)-5-[3-(trifluoromethyl)benzylidene]-1,3-thiazolidine-2,4-dione
組成式:C11 H6 F3 N O2 S
SMILES:O=C1C(SC(=O)N1)=Cc2cccc(c2)C(F)(F)F
InChi:InChI=1S/C11H6F3NO2S/c12-11(13,14)7-3-1-2-6(4-7)5-8-9(16)15-10(17)18-8/h1-5H,(H,15,16,17)/b8-5-
定義日:2012-01-04
最終更新日:2012-03-16
識別子（ID）:(5Z)-5-[3-(trifluoromethyl)benzylidene]-1,3-thiazolidine-2,4-dione
XAX
XAX
表記:{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogenato(2-) phosphate}(hydroxy)oxo(thioxo)molybdenum
組成式:C10 H13 Mo N5 O8 P S3
SMILES:O=P(O)(O)OCC2OC3NC=4N=C(NC(=O)C=4NC3C=1S[Mo](=O)(=S)(O)SC=12)N
InChi:InChI=1S/C10H14N5O6PS2.Mo.H2O.O.S/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19
定義日:2011-06-06
最終更新日:2012-02-17
識別子（ID）:{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogenato(2-) phosphate}(hydroxy)oxo(thioxo)molybdenum

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件を2024-06-26に公開中

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