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91F
91F
表記:2-(4-methylsulfanylphenyl)-3H-quinazolin-4-one
組成式:C15 H12 N2 O S
SMILES:O=C2c3ccccc3N=C(c1ccc(SC)cc1)N2
InChi:InChI=1S/C15H12N2OS/c1-19-11-8-6-10(7-9-11)14-16-13-5-3-2-4-12(13)15(18)17-14/h2-9H,1H3,(H,16,17,18)
定義日:2013-06-20
最終更新日:2014-09-05
公開日:2013-10-30
識別子（ID）:2-[4-(methylsulfanyl)phenyl]quinazolin-4(3H)-one
JV0
JV0
表記:4-[[1-(4-ethylphenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]thiomorpholine
組成式:C25 H30 N2 S2
SMILES:S(c1ccc(cc1)c3cc(c(n3c2ccc(cc2)CC)C)CN4CCSCC4)C
InChi:InChI=1S/C25H30N2S2/c1-4-20-5-9-23(10-6-20)27-19(2)22(18-26-13-15-29-16-14-26)17-25(27)21-7-11-24(28-3)12-8-21/h5-12,17H,4,13-16,18H2,1-3H3
定義日:2012-04-04
最終更新日:2014-09-05
公開日:2013-04-17
識別子（ID）:4-({1-(4-ethylphenyl)-2-methyl-5-[4-(methylsulfanyl)phenyl]-1H-pyrrol-3-yl}methyl)thiomorpholine
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
AJ1
AJ1
表記:N-(2-METHYLAMINO)-1,3-BENZOTHIAZOL-6-YL)ACETAMIDE
組成式:C10 H11 N3 O S
SMILES:O=C(Nc1ccc2nc(sc2c1)NC)C
InChi:InChI=1S/C10H11N3OS/c1-6(14)12-7-3-4-8-9(5-7)15-10(11-2)13-8/h3-5H,1-2H3,(H,11,13)(H,12,14)
定義日:2012-02-15
最終更新日:2014-09-05
識別子（ID）:N-[2-(methylamino)-1,3-benzothiazol-6-yl]acetamide
IGM
IGM
表記:2,4-bis(chloranyl)-N-[3-cyano-6-[(4-hydroxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-morpholin-4-ylsulfonyl-benzamide
組成式:C26 H24 Cl2 N4 O5 S2
SMILES:O=S(=O)(N1CCOCC1)c2cc(c(Cl)cc2Cl)C(=O)Nc3sc4c(c3C#N)CCN(C4)Cc5ccc(O)cc5
InChi:InChI=1S/C26H24Cl2N4O5S2/c27-21-12-22(28)24(39(35,36)32-7-9-37-10-8-32)11-19(21)25(34)30-26-20(13-29)18-5-6-31(15-23(18)38-26)14-16-1-3-17(33)4-2-16/h1-4,11-12,33H,5-10,14-15H2,(H,30,34)
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-hydroxybenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-5-(morpholin-4-ylsulfonyl)benzamide
4YQ
4YQ
表記:4-cyclopropyl-2-(2-hydroxyethyloxy)-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-1,3-thiazole-5-carboxamide
組成式:C19 H26 N2 O4 S
SMILES:O=C(c1sc(OCCO)nc1C2CC2)NC5C4CC3CC5CC(O)(C3)C4
InChi:InChI=1S/C19H26N2O4S/c22-3-4-25-18-21-15(11-1-2-11)16(26-18)17(23)20-14-12-5-10-6-13(14)9-19(24,7-10)8-12/h10-14,22,24H,1-9H2,(H,20,23)/t10-,12-,13+,14-,19-
定義日:2013-09-23
最終更新日:2014-09-05
公開日:2014-09-03
識別子（ID）:4-cyclopropyl-2-(2-hydroxyethoxy)-N-[(1R,2s,3S,5s,7s)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]-1,3-thiazole-5-carboxamide
M7C
M7C
表記:N-[(2Z,5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-4-oxo-6-oxa-1-thia-3-azaspiro[4.5]dec-2-ylidene]benzamide
組成式:C15 H16 N2 O7 S
SMILES:O=C3NC(=N/C(=O)c1ccccc1)/SC32OC(C(O)C(O)C2O)CO
InChi:InChI=1S/C15H16N2O7S/c18-6-8-9(19)10(20)11(21)15(24-8)13(23)17-14(25-15)16-12(22)7-4-2-1-3-5-7/h1-5,8-11,18-21H,6H2,(H,16,17,22,23)/t8-,9-,10+,11-,15-/m1/s1
定義日:2014-03-15
最終更新日:2014-08-01
公開日:2014-08-06
識別子（ID）:N-[(2Z,5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-4-oxo-6-oxa-1-thia-3-azaspiro[4.5]dec-2-ylidene]benzamide
M8P
M8P
表記:N-[(2Z,5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-4-oxo-6-oxa-1-thia-3-azaspiro[4.5]dec-2-ylidene]naphthalene-2-carboxamide
組成式:C19 H18 N2 O7 S
SMILES:O=C4NC(=N/C(=O)c2cc1ccccc1cc2)/SC43OC(C(O)C(O)C3O)CO
InChi:InChI=1S/C19H18N2O7S/c22-8-12-13(23)14(24)15(25)19(28-12)17(27)21-18(29-19)20-16(26)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-15,22-25H,8H2,(H,20,21,26,27)/t12-,13-,14+,15-,19-/m1/s1
定義日:2014-03-15
最終更新日:2014-08-01
公開日:2014-08-06
識別子（ID）:N-[(2Z,5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-4-oxo-6-oxa-1-thia-3-azaspiro[4.5]dec-2-ylidene]naphthalene-2-carboxamide
MIF
MIF
表記:(5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-imino-6-oxa-1-thia-3-azaspiro[4.5]decan-4-one
組成式:C8 H12 N2 O6 S
SMILES:O=C2NC(=[N@H])SC21OC(C(O)C(O)C1O)CO
InChi:InChI=1S/C8H12N2O6S/c9-7-10-6(15)8(17-7)5(14)4(13)3(12)2(1-11)16-8/h2-5,11-14H,1H2,(H2,9,10,15)/t2-,3-,4+,5-,8-/m1/s1
定義日:2014-03-15
最終更新日:2014-08-01
公開日:2014-08-06
識別子（ID）:(5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-imino-6-oxa-1-thia-3-azaspiro[4.5]decan-4-one
30V
30V
表記:S-[(2-carbamoylphenyl)selanyl]-L-cysteine
組成式:C10 H12 N2 O3 S Se
SMILES:O=C(O)C(N)CS[Se]c1ccccc1C(=O)N
InChi:InChI=1S/C10H12N2O3SSe/c11-7(10(14)15)5-16-17-8-4-2-1-3-6(8)9(12)13/h1-4,7H,5,11H2,(H2,12,13)(H,14,15)/t7-/m0/s1
定義日:2014-05-15
最終更新日:2014-07-03
公開日:2014-07-08
識別子（ID）:S-[(2-carbamoylphenyl)selanyl]-L-cysteine
31Q
31Q
表記:(4-carboxyphenyl)(L-cysteinato-kappaS~3~)mercury
組成式:C10 H11 Hg N O4 S
SMILES:O=C(O)C(N)CS[Hg]c1ccc(C(=O)O)cc1
InChi:InChI=1S/C7H5O2.C3H7NO2S.Hg/c8-7(9)6-4-2-1-3-5-6
定義日:2014-05-22
最終更新日:2014-07-03
公開日:2014-07-08
識別子（ID）:(4-carboxyphenyl)(L-cysteinato-kappaS~3~)mercury
ZHK
ZHK
表記:(2R)-2-{[5-cyano-4-(3,4-dichlorophenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide
組成式:C20 H15 Cl2 N5 O4 S2
SMILES:N#CC2=C(N=C(SC(C(=O)Nc1ccc(cc1)S(=O)(=O)N)C)NC2=O)c3ccc(Cl)c(Cl)c3
InChi:InChI=1S/C20H15Cl2N5O4S2/c1-10(18(28)25-12-3-5-13(6-4-12)33(24,30)31)32-20-26-17(14(9-23)19(29)27-20)11-2-7-15(21)16(22)8-11/h2-8,10H,1H3,(H,25,28)(H2,24,30,31)(H,26,27,29)/t10-/m1/s1
定義日:2013-04-05
最終更新日:2014-05-29
公開日:2013-05-22
識別子（ID）:(2R)-2-{[5-cyano-4-(3,4-dichlorophenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide
1U1
1U1
表記:5-chloro-3-sulfamoylthiophene-2-carboxylic acid
組成式:C5 H4 Cl N O4 S2
SMILES:O=S(=O)(c1c(sc(Cl)c1)C(=O)O)N
InChi:InChI=1S/C5H4ClNO4S2/c6-3-1-2(13(7,10)11)4(12-3)5(8)9/h1H,(H,8,9)(H2,7,10,11)
定義日:2013-06-05
最終更新日:2014-05-16
公開日:2014-05-21
識別子（ID）:5-chloro-3-sulfamoylthiophene-2-carboxylic acid
IBH
IBH
表記:(NZ)-2-[2,6-bis(fluoranyl)phenyl]-N-[5-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)-1-oxidanyl-ethyl]-3H-1,3,4-thiadiazol-2-ylidene]ethanamide
組成式:C16 H14 F2 N4 O2 S2
SMILES:O=C(N=C1/SC(=NN1)C(O)(c2nc(cs2)C)C)Cc3c(F)cccc3F
InChi:InChI=1S/C16H14F2N4O2S2/c1-8-7-25-13(19-8)16(2,24)14-21-22-15(26-14)20-12(23)6-9-10(17)4-3-5-11(9)18/h3-5,7,24H,6H2,1-2H3,(H,20,22,23)/t16-/m0/s1
定義日:2013-05-31
最終更新日:2014-05-09
公開日:2013-12-11
識別子（ID）:2-(2,6-difluorophenyl)-N-[(2Z)-5-[(1R)-1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2(3H)-ylidene]acetamide
2O8
2O8
表記:4-[(trifluoromethyl)sulfanyl]benzamide
組成式:C8 H6 F3 N O S
SMILES:FC(F)(F)Sc1ccc(cc1)C(=O)N
InChi:InChI=1S/C8H6F3NOS/c9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h1-4H,(H2,12,13)
定義日:2013-12-13
最終更新日:2014-05-09
公開日:2014-05-14
識別子（ID）:4-[(trifluoromethyl)sulfanyl]benzamide
S0B
S0B
表記:(5R)-5-methyl-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine
組成式:C12 H16 N2 S
SMILES:N1=C(SC(C)C1)NCCc2ccccc2
InChi:InChI=1S/C12H16N2S/c1-10-9-14-12(15-10)13-8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)/t10-/m1/s1
定義日:2013-11-06
最終更新日:2014-04-11
公開日:2014-04-16
識別子（ID）:(5R)-5-methyl-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine
S0E
S0E
表記:6-(trifluoromethyl)-1,3-benzothiazol-2-amine
組成式:C8 H5 F3 N2 S
SMILES:FC(F)(F)c1ccc2nc(sc2c1)N
InChi:InChI=1S/C8H5F3N2S/c9-8(10,11)4-1-2-5-6(3-4)14-7(12)13-5/h1-3H,(H2,12,13)
定義日:2013-11-06
最終更新日:2014-04-11
公開日:2014-04-16
識別子（ID）:6-(trifluoromethyl)-1,3-benzothiazol-2-amine
JS3
JS3
表記:2-chloro-4-methyl-N-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide
組成式:C15 H11 Cl N2 O S
SMILES:O=C(c1sc(Cl)nc1C)Nc3cc2ccccc2cc3
InChi:InChI=1S/C15H11ClN2OS/c1-9-13(20-15(16)17-9)14(19)18-12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,1H3,(H,18,19)
定義日:2013-04-08
最終更新日:2014-03-21
公開日:2014-03-26
識別子（ID）:2-chloro-4-methyl-N-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide
JTT
JTT
表記:2,4-dimethyl-N-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide
組成式:C16 H14 N2 O S
SMILES:O=C(c1sc(nc1C)C)Nc3cc2ccccc2cc3
InChi:InChI=1S/C16H14N2OS/c1-10-15(20-11(2)17-10)16(19)18-14-8-7-12-5-3-4-6-13(12)9-14/h3-9H,1-2H3,(H,18,19)
定義日:2013-04-02
最終更新日:2014-03-21
公開日:2014-03-26
識別子（ID）:2,4-dimethyl-N-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide
7I6
7I6
表記:1-(4-aminobenzyl)-3-[(2S)-4-(methylsulfanyl)-1-{(2R)-2-[2-(methylsulfanyl)phenyl]pyrrolidin-1-yl}-1-oxobutan-2-yl]urea
組成式:C24 H32 N4 O2 S2
SMILES:O=C(N2C(c1c(SC)cccc1)CCC2)C(NC(=O)NCc3ccc(N)cc3)CCSC
InChi:InChI=1S/C24H32N4O2S2/c1-31-15-13-20(27-24(30)26-16-17-9-11-18(25)12-10-17)23(29)28-14-5-7-21(28)19-6-3-4-8-22(19)32-2/h3-4,6,8-12,20-21H,5,7,13-16,25H2,1-2H3,(H2,26,27,30)/t20-,21+/m0/s1
定義日:2013-02-15
最終更新日:2014-02-14
公開日:2014-02-19
識別子（ID）:1-(4-aminobenzyl)-3-[(2S)-4-(methylsulfanyl)-1-{(2R)-2-[2-(methylsulfanyl)phenyl]pyrrolidin-1-yl}-1-oxobutan-2-yl]urea
6B4
6B4
表記:1-(4-aminobenzyl)-3-(2-{(2R)-2-[2-(methylsulfanyl)phenyl]pyrrolidin-1-yl}-2-oxoethyl)urea
組成式:C21 H26 N4 O2 S
SMILES:O=C(N2C(c1c(SC)cccc1)CCC2)CNC(=O)NCc3ccc(N)cc3
InChi:InChI=1S/C21H26N4O2S/c1-28-19-7-3-2-5-17(19)18-6-4-12-25(18)20(26)14-24-21(27)23-13-15-8-10-16(22)11-9-15/h2-3,5,7-11,18H,4,6,12-14,22H2,1H3,(H2,23,24,27)/t18-/m1/s1
定義日:2013-02-15
最終更新日:2014-02-14
公開日:2014-02-19
識別子（ID）:1-(4-aminobenzyl)-3-(2-{(2R)-2-[2-(methylsulfanyl)phenyl]pyrrolidin-1-yl}-2-oxoethyl)urea
AWJ
AWJ
表記:(2R)-2-[5-(6-amino-5-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}pyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]propane-1,2-diol
組成式:C22 H25 F N6 O3 S
SMILES:Fc2cc(c(N1NC=CN1)cc2)C(Oc4cc(c3sc(nc3C)C(O)(C)CO)cnc4N)C
InChi:InChI=1S/C22H25FN6O3S/c1-12-19(33-21(28-12)22(3,31)11-30)14-8-18(20(24)25-10-14)32-13(2)16-9-15(23)4-5-17(16)29-26-6-7-27-29/h4-10,13,26-27,30-31H,11H2,1-3H3,(H2,24,25)/t13-,22-/m1/s1
定義日:2013-10-30
最終更新日:2014-01-24
公開日:2014-01-29
識別子（ID）:(2R)-2-[5-(6-amino-5-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}pyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]propane-1,2-diol
G7K
G7K
表記:trans-4-({4-[difluoro(4-fluorophenyl)methyl]-6-[(5-methoxy[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl}amino)cyclohexanol
組成式:C24 H23 F3 N6 O2 S
SMILES:Fc1ccc(cc1)C(F)(F)c2nc(nc(c2)Nc3nc4ccc(nc4s3)OC)NC5CCC(O)CC5
InChi:InChI=1S/C24H23F3N6O2S/c1-35-20-11-10-17-21(33-20)36-23(29-17)32-19-12-18(24(26,27)13-2-4-14(25)5-3-13)30-22(31-19)28-15-6-8-16(34)9-7-15/h2-5,10-12,15-16,34H,6-9H2,1H3,(H2,28,29,30,31,32)/t15-,16-
定義日:2013-07-10
最終更新日:2014-01-17
公開日:2014-01-22
識別子（ID）:trans-4-({4-[difluoro(4-fluorophenyl)methyl]-6-[(5-methoxy[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl}amino)cyclohexanol
27S
27S
表記:(5R,9R,10S)-10-(acetylamino)-2-amino-4-oxo-9-(pentan-3-yloxy)-1-thia-3-azaspiro[4.5]deca-2,6-diene-7-carboxylic acid
組成式:C16 H23 N3 O5 S
SMILES:O=C(O)C2=CC1(SC(=NC1=O)N)C(NC(=O)C)C(OC(CC)CC)C2
InChi:InChI=1S/C16H23N3O5S/c1-4-10(5-2)24-11-6-9(13(21)22)7-16(12(11)18-8(3)20)14(23)19-15(17)25-16/h7,10-12H,4-6H2,1-3H3,(H,18,20)(H,21,22)(H2,17,19,23)/t11-,12+,16-/m1/s1
定義日:2013-09-06
最終更新日:2014-01-10
公開日:2014-01-15
識別子（ID）:(5R,9R,10S)-10-(acetylamino)-2-amino-4-oxo-9-(pentan-3-yloxy)-1-thia-3-azaspiro[4.5]deca-2,6-diene-7-carboxylic acid
27V
27V
表記:(2E,5S,9R,10S)-10-(acetylamino)-2-imino-4-oxo-9-(pentan-3-yloxy)-1-thia-3-azaspiro[4.5]dec-6-ene-7-carboxylic acid
組成式:C16 H23 N3 O5 S
SMILES:O=C(O)C2=CC1(SC(=[N@H])NC1=O)C(NC(=O)C)C(OC(CC)CC)C2
InChi:InChI=1S/C16H23N3O5S/c1-4-10(5-2)24-11-6-9(13(21)22)7-16(12(11)18-8(3)20)14(23)19-15(17)25-16/h7,10-12H,4-6H2,1-3H3,(H,18,20)(H,21,22)(H2,17,19,23)/t11-,12+,16+/m1/s1
定義日:2013-09-06
最終更新日:2014-01-10
公開日:2014-01-15
識別子（ID）:(2E,5S,9R,10S)-10-(acetylamino)-2-imino-4-oxo-9-(pentan-3-yloxy)-1-thia-3-azaspiro[4.5]dec-6-ene-7-carboxylic acid

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