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1K9
1K9
表記:1-[5-(cyclopropylsulfamoyl)-2-thiophen-3-yl-phenyl]-3-[3-(trifluoromethyl)phenyl]urea
組成式:C21 H18 F3 N3 O3 S2
SMILES:FC(F)(F)c1cccc(NC(=O)Nc2cc(ccc2c3cscc3)[S](=O)(=O)NC4CC4)c1
InChi:InChI=1S/C21H18F3N3O3S2/c22-21(23,24)14-2-1-3-16(10-14)25-20(28)26-19-11-17(32(29,30)27-15-4-5-15)6-7-18(19)13-8-9-31-12-13/h1-3,6-12,15,27H,4-5H2,(H2,25,26,28)
定義日:2013-03-04
最終更新日:2013-04-05
公開日:2013-04-10
識別子（ID）:1-[5-(cyclopropylsulfamoyl)-2-thiophen-3-yl-phenyl]-3-[3-(trifluoromethyl)phenyl]urea
1LB
1LB
表記:(2S)-2-cyano-3-(1H-indazol-5-yl)propanamide
組成式:C11 H10 N4 O
SMILES:N#CC(C(=O)N)Cc1cc2c(cc1)nnc2
InChi:InChI=1S/C11H10N4O/c12-5-8(11(13)16)3-7-1-2-10-9(4-7)6-14-15-10/h1-2,4,6,8H,3H2,(H2,13,16)(H,14,15)/t8-/m0/s1
定義日:2013-03-18
最終更新日:2013-04-05
公開日:2013-04-10
識別子（ID）:(2S)-2-cyano-3-(1H-indazol-5-yl)propanamide
1LC
1LC
表記:(2R)-2-cyano-3-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylcarbonyl)phenyl]propanamide
組成式:C18 H14 N4 O2
SMILES:N#CC(C(=O)N)Cc1cccc(c1)C(=O)c3c2cccnc2nc3
InChi:InChI=1S/C18H14N4O2/c19-9-13(17(20)24)8-11-3-1-4-12(7-11)16(23)15-10-22-18-14(15)5-2-6-21-18/h1-7,10,13H,8H2,(H2,20,24)(H,21,22)/t13-/m1/s1
定義日:2013-03-18
最終更新日:2013-04-05
公開日:2013-04-10
識別子（ID）:(2R)-2-cyano-3-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylcarbonyl)phenyl]propanamide
1M4
1M4
表記:(4R)-2'-amino-6-bromo-1',2,2-trimethyl-2,3-dihydrospiro[chromene-4,4'-imidazol]-5'(1'H)-one
組成式:C14 H16 Br N3 O2
SMILES:Brc3ccc2OC(CC1(N=C(N(C1=O)C)N)c2c3)(C)C
InChi:InChI=1S/C14H16BrN3O2/c1-13(2)7-14(11(19)18(3)12(16)17-14)9-6-8(15)4-5-10(9)20-13/h4-6H,7H2,1-3H3,(H2,16,17)/t14-/m1/s1
定義日:2013-03-26
最終更新日:2013-04-05
公開日:2013-04-10
識別子（ID）:(4R)-2'-amino-6-bromo-1',2,2-trimethyl-2,3-dihydrospiro[chromene-4,4'-imidazol]-5'(1'H)-one
1M5
1M5
表記:(4R)-2'-amino-6-(3-chlorophenyl)-1',2,2-trimethyl-2,3-dihydrospiro[chromene-4,4'-imidazol]-5'(1'H)-one
組成式:C20 H20 Cl N3 O2
SMILES:Clc1cccc(c1)c4ccc3OC(CC2(N=C(N(C2=O)C)N)c3c4)(C)C
InChi:InChI=1S/C20H20ClN3O2/c1-19(2)11-20(17(25)24(3)18(22)23-20)15-10-13(7-8-16(15)26-19)12-5-4-6-14(21)9-12/h4-10H,11H2,1-3H3,(H2,22,23)/t20-/m1/s1
定義日:2013-03-26
最終更新日:2013-04-05
公開日:2013-04-10
識別子（ID）:(4R)-2'-amino-6-(3-chlorophenyl)-1',2,2-trimethyl-2,3-dihydrospiro[chromene-4,4'-imidazol]-5'(1'H)-one
1M6
1M6
表記:3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxo-1',2,3,5'-tetrahydrospiro[chromene-4,4'-imidazol]-6-yl]benzonitrile
組成式:C21 H20 N4 O2
SMILES:N#Cc1cccc(c1)c4ccc3OC(CC2(N=C(N(C2=O)C)N)c3c4)(C)C
InChi:InChI=1S/C21H20N4O2/c1-20(2)12-21(18(26)25(3)19(23)24-21)16-10-15(7-8-17(16)27-20)14-6-4-5-13(9-14)11-22/h4-10H,12H2,1-3H3,(H2,23,24)/t21-/m1/s1
定義日:2013-03-26
最終更新日:2013-04-05
公開日:2013-04-10
識別子（ID）:3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxo-1',2,3,5'-tetrahydrospiro[chromene-4,4'-imidazol]-6-yl]benzonitrile
1M7
1M7
表記:(4R)-2-amino-1,3',3'-trimethyl-7'-(pyrimidin-5-yl)-3',4'-dihydro-2'H-spiro[imidazole-4,1'-naphthalen]-5(1H)-one
組成式:C19 H21 N5 O
SMILES:O=C1N(C(=NC14c3c(ccc(c2cncnc2)c3)CC(C4)(C)C)N)C
InChi:InChI=1S/C19H21N5O/c1-18(2)7-13-5-4-12(14-8-21-11-22-9-14)6-15(13)19(10-18)16(25)24(3)17(20)23-19/h4-6,8-9,11H,7,10H2,1-3H3,(H2,20,23)/t19-/m1/s1
定義日:2013-03-26
最終更新日:2013-04-05
公開日:2013-04-10
識別子（ID）:(4R)-2-amino-1,3',3'-trimethyl-7'-(pyrimidin-5-yl)-3',4'-dihydro-2'H-spiro[imidazole-4,1'-naphthalen]-5(1H)-one
EIS
EIS
表記:N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyranosyl)oxy]octadec-4-en-2-yl}dodecanamide
組成式:C36 H69 N O11 S
SMILES:O=S(=O)(O)OC1C(O)C(OC(OCC(NC(=O)CCCCCCCCCCC)C(O)/C=C/CCCCCCCCCCCCC)C1O)CO
InChi:InChI=1S/C36H69NO11S/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(39)29(37-32(40)26-24-22-20-17-12-10-8-6-4-2)28-46-36-34(42)35(48-49(43,44)45)33(41)31(27-38)47-36/h23,25,29-31,33-36,38-39,41-42H,3-22,24,26-28H2,1-2H3,(H,37,40)(H,43,44,45)/b25-23+/t29-,30+,31+,33-,34+,35-,36+/m0/s1
定義日:2012-09-13
最終更新日:2013-04-05
公開日:2013-04-10
識別子（ID）:N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyranosyl)oxy]octadec-4-en-2-yl}dodecanamide
0MN
0MN
表記:N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenoxy)acetamide
組成式:C22 H18 N2 O3 S
SMILES:O=C(Nc3ccc(c1nc2ccccc2s1)cc3)COc4cccc(OC)c4
InChi:InChI=1S/C22H18N2O3S/c1-26-17-5-4-6-18(13-17)27-14-21(25)23-16-11-9-15(10-12-16)22-24-19-7-2-3-8-20(19)28-22/h2-13H,14H2,1H3,(H,23,25)
定義日:2012-03-02
最終更新日:2013-04-03
識別子（ID）:N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenoxy)acetamide
Q21
Q21
表記:(2S)-2-(naphthalen-1-yloxy)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]propanamide
組成式:C25 H19 N3 O3
SMILES:O=C(Nc1cc2nc(oc2cc1)c3ccncc3)C(Oc5c4ccccc4ccc5)C
InChi:InChI=1S/C25H19N3O3/c1-16(30-22-8-4-6-17-5-2-3-7-20(17)22)24(29)27-19-9-10-23-21(15-19)28-25(31-23)18-11-13-26-14-12-18/h2-16H,1H3,(H,27,29)/t16-/m0/s1
定義日:2013-01-28
最終更新日:2013-03-29
公開日:2013-04-03
識別子（ID）:(2S)-2-(naphthalen-1-yloxy)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]propanamide
0OV
0OV
表記:[4-amino-2-{[(1S,2R)-2-methylcyclohexyl]oxy}-5-oxopyrido[2,3-d]pyrimidin-8(5H)-yl]acetonitrile
組成式:C16 H19 N5 O2
SMILES:O=C3c1c(nc(nc1N)OC2CCCCC2C)N(C=C3)CC#N
InChi:InChI=1S/C16H19N5O2/c1-10-4-2-3-5-12(10)23-16-19-14(18)13-11(22)6-8-21(9-7-17)15(13)20-16/h6,8,10,12H,2-5,9H2,1H3,(H2,18,19,20)/t10-,12+/m1/s1
定義日:2012-04-04
最終更新日:2013-03-29
公開日:2013-04-03
識別子（ID）:[4-amino-2-{[(1S,2R)-2-methylcyclohexyl]oxy}-5-oxopyrido[2,3-d]pyrimidin-8(5H)-yl]acetonitrile
0OW
0OW
表記:4-amino-2-(cyclopentyloxy)-6-{[(1R,2S)-2-hydroxycyclopentyl]oxy}pyrimidine-5-carboxamide
組成式:C15 H22 N4 O4
SMILES:O=C(c3c(OC1CCCC1O)nc(OC2CCCC2)nc3N)N
InChi:InChI=1S/C15H22N4O4/c16-12-11(13(17)21)14(23-10-7-3-6-9(10)20)19-15(18-12)22-8-4-1-2-5-8/h8-10,20H,1-7H2,(H2,17,21)(H2,16,18,19)/t9-,10+/m0/s1
定義日:2012-04-04
最終更新日:2013-03-29
公開日:2013-04-03
識別子（ID）:4-amino-2-(cyclopentyloxy)-6-{[(1R,2S)-2-hydroxycyclopentyl]oxy}pyrimidine-5-carboxamide
0OX
0OX
表記:4-amino-2-(cyclopentyloxy)pyrimidine-5-carboxamide
組成式:C10 H14 N4 O2
SMILES:O=C(c2cnc(OC1CCCC1)nc2N)N
InChi:InChI=1S/C10H14N4O2/c11-8-7(9(12)15)5-13-10(14-8)16-6-3-1-2-4-6/h5-6H,1-4H2,(H2,12,15)(H2,11,13,14)
定義日:2012-04-04
最終更新日:2013-03-29
公開日:2013-04-03
識別子（ID）:4-amino-2-(cyclopentyloxy)pyrimidine-5-carboxamide
0TA
0TA
表記:2-amino-8-cyclopentyl-4-methyl-6-(1H-pyrazol-4-yl)pyrido[2,3-d]pyrimidin-7(8H)-one
組成式:C16 H18 N6 O
SMILES:O=C2N(c1nc(nc(c1C=C2c3cnnc3)C)N)C4CCCC4
InChi:InChI=1S/C16H18N6O/c1-9-12-6-13(10-7-18-19-8-10)15(23)22(11-4-2-3-5-11)14(12)21-16(17)20-9/h6-8,11H,2-5H2,1H3,(H,18,19)(H2,17,20,21)
定義日:2012-06-04
最終更新日:2013-03-29
公開日:2013-04-03
識別子（ID）:2-amino-8-cyclopentyl-4-methyl-6-(1H-pyrazol-4-yl)pyrido[2,3-d]pyrimidin-7(8H)-one
0TB
0TB
表記:2-amino-6-(5-fluoro-6-methoxypyridin-3-yl)-4-methyl-8-(pyrrolidin-1-yl)pyrido[2,3-d]pyrimidin-7(8H)-one
組成式:C18 H19 F N6 O2
SMILES:Fc4cc(C1=Cc3c(nc(nc3N(C1=O)N2CCCC2)N)C)cnc4OC
InChi:InChI=1S/C18H19FN6O2/c1-10-12-8-13(11-7-14(19)16(27-2)21-9-11)17(26)25(24-5-3-4-6-24)15(12)23-18(20)22-10/h7-9H,3-6H2,1-2H3,(H2,20,22,23)
定義日:2012-06-04
最終更新日:2013-03-29
公開日:2013-04-03
識別子（ID）:2-amino-6-(5-fluoro-6-methoxypyridin-3-yl)-4-methyl-8-(pyrrolidin-1-yl)pyrido[2,3-d]pyrimidin-7(8H)-one
0XB
0XB
表記:N-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
組成式:C12 H7 F N4 O3
SMILES:Fc1cccc(c1)Nc2ccc3nonc3c2[N+]([O-])=O
InChi:InChI=1S/C12H7FN4O3/c13-7-2-1-3-8(6-7)14-10-5-4-9-11(16-20-15-9)12(10)17(18)19/h1-6,14H
定義日:2012-09-05
最終更新日:2013-03-29
公開日:2013-04-03
識別子（ID）:N-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
1A3
1A3
表記:N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]-1-phenylmethanesulfonamide
組成式:C16 H14 N2 O3 S2
SMILES:O=C3SC=C(c2cc(NS(=O)(=O)Cc1ccccc1)ccc2)N3
InChi:InChI=1S/C16H14N2O3S2/c19-16-17-15(10-22-16)13-7-4-8-14(9-13)18-23(20,21)11-12-5-2-1-3-6-12/h1-10,18H,11H2,(H,17,19)
定義日:2012-11-15
最終更新日:2013-03-29
公開日:2013-04-03
識別子（ID）:N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]-1-phenylmethanesulfonamide
1A4
1A4
表記:N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]thiophene-2-sulfonamide
組成式:C13 H10 N2 O3 S3
SMILES:O=C3SC=C(c2cc(NS(=O)(=O)c1sccc1)ccc2)N3
InChi:InChI=1S/C13H10N2O3S3/c16-13-14-11(8-20-13)9-3-1-4-10(7-9)15-21(17,18)12-5-2-6-19-12/h1-8,15H,(H,14,16)
定義日:2012-11-15
最終更新日:2013-03-29
公開日:2013-04-03
識別子（ID）:N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]thiophene-2-sulfonamide
1A5
1A5
表記:4-(2-oxo-1,3-oxazolidin-3-yl)benzamide
組成式:C10 H10 N2 O3
SMILES:O=C(c2ccc(N1C(=O)OCC1)cc2)N
InChi:InChI=1S/C10H10N2O3/c11-9(13)7-1-3-8(4-2-7)12-5-6-15-10(12)14/h1-4H,5-6H2,(H2,11,13)
定義日:2012-11-15
最終更新日:2013-03-29
公開日:2013-04-03
識別子（ID）:4-(2-oxo-1,3-oxazolidin-3-yl)benzamide
1A6
1A6
表記:3-{[(3-methyl-1,2-oxazol-5-yl)methyl]sulfanyl}[1,2,4]triazolo[4,3-a]pyridine
組成式:C11 H10 N4 O S
SMILES:S(c1nnc2ccccn12)Cc3onc(c3)C
InChi:InChI=1S/C11H10N4OS/c1-8-6-9(16-14-8)7-17-11-13-12-10-4-2-3-5-15(10)11/h2-6H,7H2,1H3
定義日:2012-11-15
最終更新日:2013-03-29
公開日:2013-04-03
識別子（ID）:3-{[(3-methyl-1,2-oxazol-5-yl)methyl]sulfanyl}[1,2,4]triazolo[4,3-a]pyridine
1A7
1A7
表記:4-(2-fluorophenyl)-1,3-thiazol-2(3H)-one
組成式:C9 H6 F N O S
SMILES:O=C2SC=C(c1c(F)cccc1)N2
InChi:InChI=1S/C9H6FNOS/c10-7-4-2-1-3-6(7)8-5-13-9(12)11-8/h1-5H,(H,11,12)
定義日:2012-11-15
最終更新日:2013-03-29
公開日:2013-04-03
識別子（ID）:4-(2-fluorophenyl)-1,3-thiazol-2(3H)-one
1A8
1A8
表記:N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}butanamide
組成式:C17 H17 N3 O4 S3
SMILES:O=C3SC=C(c2cc(NS(=O)(=O)c1sccc1)cc(NC(=O)CCC)c2)N3
InChi:InChI=1S/C17H17N3O4S3/c1-2-4-15(21)18-12-7-11(14-10-26-17(22)19-14)8-13(9-12)20-27(23,24)16-5-3-6-25-16/h3,5-10,20H,2,4H2,1H3,(H,18,21)(H,19,22)
定義日:2012-11-15
最終更新日:2013-03-29
公開日:2013-04-03
識別子（ID）:N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}butanamide
1A9
1A9
表記:3-cyclohexyl-N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}propanamide
組成式:C22 H25 N3 O4 S3
SMILES:O=C4SC=C(c3cc(NS(=O)(=O)c1sccc1)cc(NC(=O)CCC2CCCCC2)c3)N4
InChi:InChI=1S/C22H25N3O4S3/c26-20(9-8-15-5-2-1-3-6-15)23-17-11-16(19-14-31-22(27)24-19)12-18(13-17)25-32(28,29)21-7-4-10-30-21/h4,7,10-15,25H,1-3,5-6,8-9H2,(H,23,26)(H,24,27)
定義日:2012-11-15
最終更新日:2013-03-29
公開日:2013-04-03
識別子（ID）:3-cyclohexyl-N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}propanamide
1AJ
1AJ
表記:6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl(1H-imidazol-1-yl)methanone
組成式:C11 H11 N3 O S
SMILES:O=C(N2CCc1sccc1C2)n3ccnc3
InChi:InChI=1S/C11H11N3OS/c15-11(14-5-3-12-8-14)13-4-1-10-9(7-13)2-6-16-10/h2-3,5-6,8H,1,4,7H2
定義日:2012-11-15
最終更新日:2013-03-29
公開日:2013-04-03
識別子（ID）:6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl(1H-imidazol-1-yl)methanone
1JJ
1JJ
表記:[(1S)-1-hydroxypropyl]phosphonic acid
組成式:C3 H9 O4 P
SMILES:O=P(O)(O)C(O)CC
InChi:InChI=1S/C3H9O4P/c1-2-3(4)8(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/t3-/m0/s1
定義日:2013-02-15
最終更新日:2013-03-29
公開日:2013-04-03
識別子（ID）:[(1S)-1-hydroxypropyl]phosphonic acid

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