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Y6M
Y6M
表記:(2R)-1,2,3,4-tetrahydroquinoline-2,7-diol
組成式:C9 H11 N O2
SMILES:Oc1ccc2c(c1)NC(O)CC2
InChi:InChI=1S/C9H11NO2/c11-7-3-1-6-2-4-9(12)10-8(6)5-7/h1,3,5,9-12H,2,4H2
定義日:2014-03-24
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:(2R)-1,2,3,4-tetrahydroquinoline-2,7-diol
ZYB
ZYB
表記:4-Fluorobenzamidoxime
組成式:C7 H7 F N2 O
SMILES:Fc1ccc(C(=NO)N)cc1
InChi:InChI=1S/C7H7FN2O/c8-6-3-1-5(2-4-6)7(9)10-11/h1-4,11H,(H2,9,10)
定義日:2014-03-21
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:4-fluoro-N'-hydroxybenzenecarboximidamide
YH1
YH1
表記:2-amino-8-[(2-oxo-2-phenylethyl)sulfanyl]-1,9-dihydro-6H-purin-6-one
組成式:C13 H11 N5 O2 S
SMILES:O=C(c1ccccc1)CSc3nc2c(N=C(N)NC2=O)n3
InChi:InChI=1S/C13H11N5O2S/c14-12-16-10-9(11(20)18-12)15-13(17-10)21-6-8(19)7-4-2-1-3-5-7/h1-5H,6H2,(H4,14,15,16,17,18,20)
定義日:2013-09-03
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:2-amino-8-[(2-oxo-2-phenylethyl)sulfanyl]-1,9-dihydro-6H-purin-6-one
YH2
YH2
表記:4-{[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzonitrile
組成式:C13 H10 N6 O S
SMILES:N#Cc1ccc(cc1)CSc3nc2c(N=C(N)NC2=O)n3
InChi:InChI=1S/C13H10N6OS/c14-5-7-1-3-8(4-2-7)6-21-13-16-9-10(18-13)17-12(15)19-11(9)20/h1-4H,6H2,(H4,15,16,17,18,19,20)
定義日:2013-09-03
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:4-{[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzonitrile
YH3
YH3
表記:2-amino-8-{[2-(3-methylphenyl)-2-oxoethyl]sulfanyl}-1,9-dihydro-6H-purin-6-one
組成式:C14 H13 N5 O2 S
SMILES:O=C(c1cccc(c1)C)CSc3nc2c(N=C(N)NC2=O)n3
InChi:InChI=1S/C14H13N5O2S/c1-7-3-2-4-8(5-7)9(20)6-22-14-16-10-11(18-14)17-13(15)19-12(10)21/h2-5H,6H2,1H3,(H4,15,16,17,18,19,21)
定義日:2013-09-04
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:2-amino-8-{[2-(3-methylphenyl)-2-oxoethyl]sulfanyl}-1,9-dihydro-6H-purin-6-one
YH4
YH4
表記:2-amino-8-{[2-(2-methylphenyl)-2-oxoethyl]sulfanyl}-1,7-dihydro-6H-purin-6-one
組成式:C14 H13 N5 O2 S
SMILES:O=C(c1ccccc1C)CSc3nc2N=C(N)NC(=O)c2n3
InChi:InChI=1S/C14H13N5O2S/c1-7-4-2-3-5-8(7)9(20)6-22-14-16-10-11(18-14)17-13(15)19-12(10)21/h2-5H,6H2,1H3,(H4,15,16,17,18,19,21)
定義日:2013-09-04
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:2-amino-8-{[2-(2-methylphenyl)-2-oxoethyl]sulfanyl}-1,7-dihydro-6H-purin-6-one
YH6
YH6
表記:2-amino-8-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-1,7-dihydro-6H-purin-6-one
組成式:C14 H13 N5 O2 S
SMILES:O=C(c1ccc(cc1)C)CSc3nc2N=C(N)NC(=O)c2n3
InChi:InChI=1S/C14H13N5O2S/c1-7-2-4-8(5-3-7)9(20)6-22-14-16-10-11(18-14)17-13(15)19-12(10)21/h2-5H,6H2,1H3,(H4,15,16,17,18,19,21)
定義日:2013-09-03
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:2-amino-8-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-1,7-dihydro-6H-purin-6-one
LA7
LA7
表記:2-(hydroxymethyl)-6-methylpyridin-3-ol
組成式:C7 H9 N O2
SMILES:Oc1ccc(nc1CO)C
InChi:InChI=1S/C7H9NO2/c1-5-2-3-7(10)6(4-9)8-5/h2-3,9-10H,4H2,1H3
定義日:2014-03-21
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:2-(hydroxymethyl)-6-methylpyridin-3-ol
2QL
2QL
表記:(11R,12R,13R)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr]tetraphene-11,12,13-triol
組成式:C24 H18 O3
SMILES:OC6c3c(c2c1ccccc1c5c4c2c(c3)ccc4ccc5)CC(O)C6O
InChi:InChI=1S/C24H18O3/c25-19-11-17-18(23(26)24(19)27)10-13-9-8-12-4-3-7-15-14-5-1-2-6-16(14)22(17)21(13)20(12)15/h1-10,19,23-27H,11H2/t19-,23-,24-/m1/s1
定義日:2014-01-09
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:(11R,12R,13R)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr]tetraphene-11,12,13-triol
M0Y
M0Y
表記:4-(carbamoylamino)-1-(naphthalen-1-yl)-1H-pyrazole-3-carboxamide
組成式:C15 H13 N5 O2
SMILES:O=C(N)Nc1cn(nc1C(=O)N)c2cccc3c2cccc3
InChi:InChI=1S/C15H13N5O2/c16-14(21)13-11(18-15(17)22)8-20(19-13)12-7-3-5-9-4-1-2-6-10(9)12/h1-8H,(H2,16,21)(H3,17,18,22)
定義日:2013-08-09
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:4-(carbamoylamino)-1-(naphthalen-1-yl)-1H-pyrazole-3-carboxamide
M0Z
M0Z
表記:4-(carbamoylamino)-1-(7-methoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide
組成式:C16 H15 N5 O3
SMILES:O=C(N)Nc1cn(nc1C(=O)N)c2cccc3c2cc(OC)cc3
InChi:InChI=1S/C16H15N5O3/c1-24-10-6-5-9-3-2-4-13(11(9)7-10)21-8-12(19-16(18)23)14(20-21)15(17)22/h2-8H,1H3,(H2,17,22)(H3,18,19,23)
定義日:2013-08-09
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:4-(carbamoylamino)-1-(7-methoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide
2TQ
2TQ
表記:(2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
組成式:C7 H9 N O3
SMILES:O=C(O)C2N1C(=O)CC1CC2
InChi:InChI=1S/C7H9NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h4-5H,1-3H2,(H,10,11)/t4-,5-/m0/s1
定義日:2014-01-30
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:(2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
2TZ
2TZ
表記:[(2R,5R,6R)-4-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
組成式:C26 H31 Cl2 N O6 S
SMILES:Clc1cccc(c1)C3OC(C(=O)N(C3c2ccc(Cl)cc2)C(CC)CS(=O)(=O)C(C)(C)C)CC(=O)O
InChi:InChI=1S/C26H31Cl2NO6S/c1-5-20(15-36(33,34)26(2,3)4)29-23(16-9-11-18(27)12-10-16)24(17-7-6-8-19(28)13-17)35-21(25(29)32)14-22(30)31/h6-13,20-21,23-24H,5,14-15H2,1-4H3,(H,30,31)/t20-,21+,23+,24+/m0/s1
定義日:2014-02-02
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:[(2R,5R,6R)-4-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
2U0
2U0
表記:(2-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl}-1,3-thiazol-5-yl)acetic acid
組成式:C33 H37 Cl2 F N2 O5 S2
SMILES:O=S(=O)(C(C)(C)C)CC(N3C(=O)C(CC(c1cccc(Cl)c1)C3c2ccc(Cl)c(F)c2)(Cc4ncc(s4)CC(=O)O)C)C5CC5
InChi:InChI=1S/C33H37Cl2FN2O5S2/c1-32(2,3)45(42,43)18-27(19-8-9-19)38-30(21-10-11-25(35)26(36)13-21)24(20-6-5-7-22(34)12-20)15-33(4,31(38)41)16-28-37-17-23(44-28)14-29(39)40/h5-7,10-13,17,19,24,27,30H,8-9,14-16,18H2,1-4H3,(H,39,40)/t24-,27-,30-,33-/m1/s1
定義日:2014-02-04
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:(2-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl}-1,3-thiazol-5-yl)acetic acid
2U1
2U1
表記:6-{[(2S,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl}pyridine-3-carboxylic acid
組成式:C33 H36 Cl2 N2 O6 S
SMILES:O=C(O)c1ccc(nc1)CC3(OC(c2cc(Cl)ccc2)C(N(C3=O)C(C4CC4)CS(=O)(=O)C(C)(C)C)c5ccc(Cl)cc5)C
InChi:InChI=1S/C33H36Cl2N2O6S/c1-32(2,3)44(41,42)19-27(20-8-9-20)37-28(21-10-13-24(34)14-11-21)29(22-6-5-7-25(35)16-22)43-33(4,31(37)40)17-26-15-12-23(18-36-26)30(38)39/h5-7,10-16,18,20,27-29H,8-9,17,19H2,1-4H3,(H,38,39)/t27-,28-,29-,33+/m1/s1
定義日:2014-02-04
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:6-{[(2S,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl}pyridine-3-carboxylic acid
2U5
2U5
表記:6-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl}pyridine-3-carboxylic acid
組成式:C34 H38 Cl2 N2 O5 S
SMILES:O=C(O)c1ccc(nc1)CC5(C(=O)N(C(CS(=O)(=O)C(C)(C)C)C2CC2)C(c3ccc(Cl)cc3)C(c4cccc(Cl)c4)C5)C
InChi:InChI=1S/C34H38Cl2N2O5S/c1-33(2,3)44(42,43)20-29(21-8-9-21)38-30(22-10-13-25(35)14-11-22)28(23-6-5-7-26(36)16-23)18-34(4,32(38)41)17-27-15-12-24(19-37-27)31(39)40/h5-7,10-16,19,21,28-30H,8-9,17-18,20H2,1-4H3,(H,39,40)/t28-,29-,30-,34+/m1/s1
定義日:2014-02-05
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:6-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl}pyridine-3-carboxylic acid
2U6
2U6
表記:6-{[(2R,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl}pyridine-3-carboxylic acid
組成式:C33 H36 Cl2 N2 O6 S
SMILES:O=C(O)c1ccc(nc1)CC3(OC(c2cc(Cl)ccc2)C(N(C3=O)C(C4CC4)CS(=O)(=O)C(C)(C)C)c5ccc(Cl)cc5)C
InChi:InChI=1S/C33H36Cl2N2O6S/c1-32(2,3)44(41,42)19-27(20-8-9-20)37-28(21-10-13-24(34)14-11-21)29(22-6-5-7-25(35)16-22)43-33(4,31(37)40)17-26-15-12-23(18-36-26)30(38)39/h5-7,10-16,18,20,27-29H,8-9,17,19H2,1-4H3,(H,38,39)/t27-,28-,29-,33-/m1/s1
定義日:2014-02-05
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:6-{[(2R,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl}pyridine-3-carboxylic acid
2U7
2U7
表記:[(2S,5R,6R)-4-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
組成式:C26 H31 Cl2 N O6 S
SMILES:Clc1cccc(c1)C3OC(C(=O)N(C3c2ccc(Cl)cc2)C(CC)CS(=O)(=O)C(C)(C)C)CC(=O)O
InChi:InChI=1S/C26H31Cl2NO6S/c1-5-20(15-36(33,34)26(2,3)4)29-23(16-9-11-18(27)12-10-16)24(17-7-6-8-19(28)13-17)35-21(25(29)32)14-22(30)31/h6-13,20-21,23-24H,5,14-15H2,1-4H3,(H,30,31)/t20-,21-,23+,24+/m0/s1
定義日:2014-02-05
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:[(2S,5R,6R)-4-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
1WC
1WC
表記:4-(2-chlorophenyl)-5-methyl-1H-pyrazole
組成式:C10 H9 Cl N2
SMILES:Clc1ccccc1c2c(nnc2)C
InChi:InChI=1S/C10H9ClN2/c1-7-9(6-12-13-7)8-4-2-3-5-10(8)11/h2-6H,1H3,(H,12,13)
定義日:2014-02-24
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:4-(2-chlorophenyl)-5-methyl-1H-pyrazole
1XG
1XG
表記:(3R,7E,10E)-3-hydroxy-4-oxododeca-7,10-dienamide
組成式:C12 H19 N O3
SMILES:O=C(CC/C=C/C/C=C/C)C(O)CC(=O)N
InChi:InChI=1S/C12H19NO3/c1-2-3-4-5-6-7-8-10(14)11(15)9-12(13)16/h2-3,5-6,11,15H,4,7-9H2,1H3,(H2,13,16)/b3-2+,6-5+/t11-/m1/s1
定義日:2013-07-26
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:(3R,7E,10E)-3-hydroxy-4-oxododeca-7,10-dienamide
1YZ
1YZ
表記:4-(carbamoylamino)-1-(7-ethoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide
組成式:C17 H17 N5 O3
SMILES:O=C(N)Nc1cn(nc1C(=O)N)c2cccc3c2cc(OCC)cc3
InChi:InChI=1S/C17H17N5O3/c1-2-25-11-7-6-10-4-3-5-14(12(10)8-11)22-9-13(20-17(19)24)15(21-22)16(18)23/h3-9H,2H2,1H3,(H2,18,23)(H3,19,20,24)
定義日:2013-08-09
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:4-(carbamoylamino)-1-(7-ethoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide
40B
40B
表記:[hydroxy(1,1':3',1''-terphenyl-3-yl)methanediyl]bis(phosphonic acid)
組成式:C19 H18 O7 P2
SMILES:O=P(O)(O)C(O)(c1cccc(c1)c3cccc(c2ccccc2)c3)P(=O)(O)O
InChi:InChI=1S/C19H18O7P2/c20-19(27(21,22)23,28(24,25)26)18-11-5-10-17(13-18)16-9-4-8-15(12-16)14-6-2-1-3-7-14/h1-13,20H,(H2,21,22,23)(H2,24,25,26)
定義日:2012-09-17
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:[hydroxy(1,1':3',1''-terphenyl-3-yl)methanediyl]bis(phosphonic acid)
NUD
NUD
表記:4-[(E)-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide
組成式:C18 H17 N5 O3 S
SMILES:O=S(=O)(Nc1ncccc1)c3ccc(/N=N/c2cc(c(O)cc2N)C)cc3
InChi:InChI=1S/C18H17N5O3S/c1-12-10-16(15(19)11-17(12)24)22-21-13-5-7-14(8-6-13)27(25,26)23-18-4-2-3-9-20-18/h2-11,24H,19H2,1H3,(H,20,23)/b22-21+
定義日:2013-12-16
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:4-[(E)-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide
NUE
NUE
表記:4-[(E)-(2-amino-4-hydroxy-3,5-dimethylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide
組成式:C19 H19 N5 O3 S
SMILES:O=S(=O)(Nc1ncccc1)c3ccc(/N=N/c2cc(c(O)c(c2N)C)C)cc3
InChi:InChI=1S/C19H19N5O3S/c1-12-11-16(18(20)13(2)19(12)25)23-22-14-6-8-15(9-7-14)28(26,27)24-17-5-3-4-10-21-17/h3-11,25H,20H2,1-2H3,(H,21,24)/b23-22+
定義日:2013-12-16
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:4-[(E)-(2-amino-4-hydroxy-3,5-dimethylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide
9Z8
9Z8
表記:6-(2-Mercaptoacetylamino)-N-phenylhexanamide
組成式:C14 H20 N2 O2 S
SMILES:O=C(Nc1ccccc1)CCCCCNC(=O)CS
InChi:InChI=1S/C14H20N2O2S/c17-13(16-12-7-3-1-4-8-12)9-5-2-6-10-15-14(18)11-19/h1,3-4,7-8,19H,2,5-6,9-11H2,(H,15,18)(H,16,17)
定義日:2014-02-14
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:N-phenyl-6-[(sulfanylacetyl)amino]hexanamide

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