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15E
15E
表記:6-bromo-3-methyl-3,4-dihydroquinazolin-2(1H)-one
組成式:C9 H9 Br N2 O
SMILES:Brc1ccc2NC(=O)N(Cc2c1)C
InChi:InChI=1S/C9H9BrN2O/c1-12-5-6-4-7(10)2-3-8(6)11-9(12)13/h2-4H,5H2,1H3,(H,11,13)
定義日:2012-10-11
最終更新日:2012-10-26
公開日:2012-10-26
識別子（ID）:6-bromo-3-methyl-3,4-dihydroquinazolin-2(1H)-one
16T
16T
表記:1-[(3S)-1-{[3-(3-chlorophenoxy)-4-hydroxyphenyl]sulfonyl}piperidin-3-yl]-5-methylpyrimidine-2,4(1H,3H)-dione
組成式:C22 H22 Cl N3 O6 S
SMILES:O=S(=O)(c2cc(Oc1cccc(Cl)c1)c(O)cc2)N4CCCC(N3C=C(C(=O)NC3=O)C)C4
InChi:InChI=1S/C22H22ClN3O6S/c1-14-12-26(22(29)24-21(14)28)16-5-3-9-25(13-16)33(30,31)18-7-8-19(27)20(11-18)32-17-6-2-4-15(23)10-17/h2,4,6-8,10-12,16,27H,3,5,9,13H2,1H3,(H,24,28,29)/t16-/m0/s1
定義日:2012-10-23
最終更新日:2012-10-26
公開日:2012-10-26
識別子（ID）:1-[(3S)-1-{[3-(3-chlorophenoxy)-4-hydroxyphenyl]sulfonyl}piperidin-3-yl]-5-methylpyrimidine-2,4(1H,3H)-dione
A20
A20
表記:3-aminopropane-1-sulfonic acid
組成式:C3 H9 N O3 S
SMILES:O=S(=O)(O)CCCN
InChi:InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)
定義日:2012-06-25
最終更新日:2012-10-26
公開日:2012-10-26
識別子（ID）:3-aminopropane-1-sulfonic acid
A89
A89
表記:N-(4-bromo-3-methylbenzoyl)-4-[difluoro(phosphono)methyl]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithinamide
組成式:C30 H31 Br F2 I N4 O7 P
SMILES:Brc3ccc(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=O)c1cccc(I)c1)Cc2ccc(cc2)C(F)(F)P(=O)(O)O)cc3C
InChi:InChI=1S/C30H31BrF2IN4O7P/c1-17-14-20(9-12-23(17)31)28(41)38-25(15-18-7-10-21(11-8-18)30(32,33)46(43,44)45)29(42)37-24(26(35)39)6-3-13-36-27(40)19-4-2-5-22(34)16-19/h2,4-5,7-12,14,16,24-25H,3,6,13,15H2,1H3,(H2,35,39)(H,36,40)(H,37,42)(H,38,41)(H2,43,44,45)/t24-,25-/m0/s1
定義日:2012-08-10
最終更新日:2012-10-26
公開日:2012-10-26
識別子（ID）:N-(4-bromo-3-methylbenzoyl)-4-[difluoro(phosphono)methyl]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithinamide
BF3
BF3
表記:2-(3-chloro-2-fluorobenzyl)-4,5-dihydroxy-1H-isoindole-1,3(2H)-dione
組成式:C15 H9 Cl F N O4
SMILES:Clc1cccc(c1F)CN3C(=O)c2ccc(O)c(O)c2C3=O
InChi:InChI=1S/C15H9ClFNO4/c16-9-3-1-2-7(12(9)17)6-18-14(21)8-4-5-10(19)13(20)11(8)15(18)22/h1-5,19-20H,6H2
定義日:2012-10-08
最終更新日:2012-10-26
公開日:2012-10-26
識別子（ID）:2-(3-chloro-2-fluorobenzyl)-4,5-dihydroxy-1H-isoindole-1,3(2H)-dione
6AH
6AH
表記:6-aminohexan-1-ol
組成式:C6 H15 N O
SMILES:OCCCCCCN
InChi:InChI=1S/C6H15NO/c7-5-3-1-2-4-6-8/h8H,1-7H2
定義日:2012-09-28
最終更新日:2012-10-26
公開日:2012-10-26
識別子（ID）:6-aminohexan-1-ol
916
916
表記:N-[(2S,3R)-4-{[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-2H-thieno[2,3-b]pyran-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide
組成式:C26 H38 N2 O3 S
SMILES:O=C(NC(Cc1ccccc1)C(O)CNC2c3cc(sc3OC(C2)(C)C)CC(C)(C)C)C
InChi:InChI=1S/C26H38N2O3S/c1-17(29)28-21(12-18-10-8-7-9-11-18)23(30)16-27-22-15-26(5,6)31-24-20(22)13-19(32-24)14-25(2,3)4/h7-11,13,21-23,27,30H,12,14-16H2,1-6H3,(H,28,29)/t21-,22-,23+/m0/s1
定義日:2012-05-22
最終更新日:2012-10-26
公開日:2012-10-26
識別子（ID）:N-[(2S,3R)-4-{[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-2H-thieno[2,3-b]pyran-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide
T05
T05
表記:4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]sulfonyl}-2-(3-methylphenoxy)benzoic acid
組成式:C24 H25 N3 O7 S
SMILES:O=S(=O)(c2cc(Oc1cc(ccc1)C)c(C(=O)O)cc2)N4CCCC(N3C=C(C(=O)NC3=O)C)C4
InChi:InChI=1S/C24H25N3O7S/c1-15-5-3-7-18(11-15)34-21-12-19(8-9-20(21)23(29)30)35(32,33)26-10-4-6-17(14-26)27-13-16(2)22(28)25-24(27)31/h3,5,7-9,11-13,17H,4,6,10,14H2,1-2H3,(H,29,30)(H,25,28,31)/t17-/m0/s1
定義日:2012-10-23
最終更新日:2012-10-26
公開日:2012-10-26
識別子（ID）:4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]sulfonyl}-2-(3-methylphenoxy)benzoic acid
996
996
表記:N-[(2S,3R)-4-{[(4S)-2-(2,2-dimethylpropyl)-6,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide
組成式:C26 H40 N4 O2
SMILES:O=C(NC(Cc1ccccc1)C(O)CNC3c2cn(nc2CC(C3)(C)C)CC(C)(C)C)C
InChi:InChI=1S/C26H40N4O2/c1-18(31)28-21(12-19-10-8-7-9-11-19)24(32)15-27-22-13-26(5,6)14-23-20(22)16-30(29-23)17-25(2,3)4/h7-11,16,21-22,24,27,32H,12-15,17H2,1-6H3,(H,28,31)/t21-,22-,24+/m0/s1
定義日:2012-05-22
最終更新日:2012-10-26
公開日:2012-10-26
識別子（ID）:N-[(2S,3R)-4-{[(4S)-2-(2,2-dimethylpropyl)-6,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide
02Z
02Z
表記:4-amino-2-(phenylamino)-1,3-thiazole-5-carboxamide
組成式:C10 H10 N4 O S
SMILES:O=C(c1sc(nc1N)Nc2ccccc2)N
InChi:InChI=1S/C10H10N4OS/c11-8-7(9(12)15)16-10(14-8)13-6-4-2-1-3-5-6/h1-5H,11H2,(H2,12,15)(H,13,14)
定義日:2011-05-12
最終更新日:2012-10-26
公開日:2012-10-26
識別子（ID）:4-amino-2-(phenylamino)-1,3-thiazole-5-carboxamide
03Z
03Z
表記:4-[(4-amino-5-benzoyl-1,3-thiazol-2-yl)amino]benzenesulfonamide
組成式:C16 H14 N4 O3 S2
SMILES:O=S(=O)(N)c3ccc(Nc1nc(c(s1)C(=O)c2ccccc2)N)cc3
InChi:InChI=1S/C16H14N4O3S2/c17-15-14(13(21)10-4-2-1-3-5-10)24-16(20-15)19-11-6-8-12(9-7-11)25(18,22)23/h1-9H,17H2,(H,19,20)(H2,18,22,23)
定義日:2011-03-29
最終更新日:2012-10-26
公開日:2012-10-26
識別子（ID）:4-[(4-amino-5-benzoyl-1,3-thiazol-2-yl)amino]benzenesulfonamide
04Z
04Z
表記:4-{[4-amino-5-(3-methoxybenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
組成式:C17 H16 N4 O4 S2
SMILES:O=S(=O)(N)c3ccc(Nc1nc(c(s1)C(=O)c2cccc(OC)c2)N)cc3
InChi:InChI=1S/C17H16N4O4S2/c1-25-12-4-2-3-10(9-12)14(22)15-16(18)21-17(26-15)20-11-5-7-13(8-6-11)27(19,23)24/h2-9H,18H2,1H3,(H,20,21)(H2,19,23,24)
定義日:2011-03-29
最終更新日:2012-10-26
公開日:2012-10-26
識別子（ID）:4-{[4-amino-5-(3-methoxybenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
06Z
06Z
表記:{4-amino-2-[(3-fluorophenyl)amino]-1,3-thiazol-5-yl}(phenyl)methanone
組成式:C16 H12 F N3 O S
SMILES:Fc3cc(Nc1nc(c(s1)C(=O)c2ccccc2)N)ccc3
InChi:InChI=1S/C16H12FN3OS/c17-11-7-4-8-12(9-11)19-16-20-15(18)14(22-16)13(21)10-5-2-1-3-6-10/h1-9H,18H2,(H,19,20)
定義日:2011-04-18
最終更新日:2012-10-26
公開日:2012-10-26
識別子（ID）:{4-amino-2-[(3-fluorophenyl)amino]-1,3-thiazol-5-yl}(phenyl)methanone
07Z
07Z
表記:4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzoic acid
組成式:C16 H12 N4 O3 S
SMILES:O=C(O)c3ccc(Nc1nc(c(s1)C(=O)c2cccnc2)N)cc3
InChi:InChI=1S/C16H12N4O3S/c17-14-13(12(21)10-2-1-7-18-8-10)24-16(20-14)19-11-5-3-9(4-6-11)15(22)23/h1-8H,17H2,(H,19,20)(H,22,23)
定義日:2011-04-18
最終更新日:2012-10-26
公開日:2012-10-26
識別子（ID）:4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzoic acid
08Z
08Z
表記:4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzamide
組成式:C16 H13 N5 O2 S
SMILES:O=C(N)c3ccc(Nc1nc(c(s1)C(=O)c2cccnc2)N)cc3
InChi:InChI=1S/C16H13N5O2S/c17-14-13(12(22)10-2-1-7-19-8-10)24-16(21-14)20-11-5-3-9(4-6-11)15(18)23/h1-8H,17H2,(H2,18,23)(H,20,21)
定義日:2011-04-18
最終更新日:2012-10-26
公開日:2012-10-26
識別子（ID）:4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzamide
09Z
09Z
表記:[4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone
組成式:C12 H14 N4 O S
SMILES:O=C(c1sc(nc1N)NC(C)C)c2cccnc2
InChi:InChI=1S/C12H14N4OS/c1-7(2)15-12-16-11(13)10(18-12)9(17)8-4-3-5-14-6-8/h3-7H,13H2,1-2H3,(H,15,16)
定義日:2011-04-18
最終更新日:2012-10-26
公開日:2012-10-26
識別子（ID）:[4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone
D53
D53
表記:2-(benzylamino)ethanesulfonic acid
組成式:C9 H13 N O3 S
SMILES:O=S(=O)(O)CCNCc1ccccc1
InChi:InChI=1S/C9H13NO3S/c11-14(12,13)7-6-10-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,11,12,13)
定義日:2012-06-25
最終更新日:2012-10-26
公開日:2012-10-26
識別子（ID）:2-(benzylamino)ethanesulfonic acid
D8I
D8I
表記:2-[(3-methoxybenzyl)amino]ethanesulfonic acid
組成式:C10 H15 N O4 S
SMILES:O=S(=O)(O)CCNCc1cc(OC)ccc1
InChi:InChI=1S/C10H15NO4S/c1-15-10-4-2-3-9(7-10)8-11-5-6-16(12,13)14/h2-4,7,11H,5-6,8H2,1H3,(H,12,13,14)
定義日:2012-07-02
最終更新日:2012-10-26
公開日:2012-10-26
識別子（ID）:2-[(3-methoxybenzyl)amino]ethanesulfonic acid
B26
B26
表記:N-(4-bromo-3-methylbenzoyl)-4-[difluoro(phosphono)methyl]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithyl-3-{[(4-hydroxy-3-methoxyphenyl)acetyl]amino}-D-alaninamide
組成式:C42 H45 Br F2 I N6 O11 P
SMILES:Brc4ccc(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CNC(=O)Cc1ccc(O)c(OC)c1)CCCNC(=O)c2cccc(I)c2)Cc3ccc(cc3)C(F)(F)P(=O)(O)O)cc4C
InChi:InChI=1S/C42H45BrF2IN6O11P/c1-23-17-27(11-14-30(23)43)39(57)51-32(18-24-8-12-28(13-9-24)42(44,45)64(60,61)62)41(59)50-31(7-4-16-48-38(56)26-5-3-6-29(46)21-26)40(58)52-33(37(47)55)22-49-36(54)20-25-10-15-34(53)35(19-25)63-2/h3,5-6,8-15,17,19,21,31-33,53H,4,7,16,18,20,22H2,1-2H3,(H2,47,55)(H,48,56)(H,49,54)(H,50,59)(H,51,57)(H,52,58)(H2,60,61,62)/t31-,32-,33+/m0/s1
定義日:2012-08-10
最終更新日:2012-10-26
公開日:2012-10-26
識別子（ID）:N-(4-bromo-3-methylbenzoyl)-4-[difluoro(phosphono)methyl]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithyl-3-{[(4-hydroxy-3-methoxyphenyl)acetyl]amino}-D-alaninamide
19C
19C
表記:2-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-6,7-bis(oxidanyl)isoindol-1-one
組成式:C15 H11 Cl F N O3
SMILES:Oc1ccc2CN(Cc3ccc(F)c(Cl)c3)C(=O)c2c1O
InChi:InChI=1S/C15H10ClFNO3/c16-10-5-8(1-3-11(10)17)6-18-7-9-2-4-12(19)14(20)13(9)15(18)21/h1-5,7,19-20H,6H2
定義日:2012-10-08
最終更新日:2012-10-26
公開日:2012-10-26
識別子（ID）:2-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-6,7-bis(oxidanyl)-3H-isoindol-1-one
20Z
20Z
表記:4-{[4-amino-5-(naphthalen-2-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
組成式:C20 H16 N4 O3 S2
SMILES:O=S(=O)(N)c4ccc(Nc1nc(c(s1)C(=O)c3cc2ccccc2cc3)N)cc4
InChi:InChI=1S/C20H16N4O3S2/c21-19-18(17(25)14-6-5-12-3-1-2-4-13(12)11-14)28-20(24-19)23-15-7-9-16(10-8-15)29(22,26)27/h1-11H,21H2,(H,23,24)(H2,22,26,27)
定義日:2011-04-21
最終更新日:2012-10-26
公開日:2012-10-26
識別子（ID）:4-{[4-amino-5-(naphthalen-2-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
21Z
21Z
表記:3-[(4-amino-5-benzoyl-1,3-thiazol-2-yl)amino]benzenesulfonamide
組成式:C16 H14 N4 O3 S2
SMILES:O=S(=O)(c3cc(Nc1nc(c(s1)C(=O)c2ccccc2)N)ccc3)N
InChi:InChI=1S/C16H14N4O3S2/c17-15-14(13(21)10-5-2-1-3-6-10)24-16(20-15)19-11-7-4-8-12(9-11)25(18,22)23/h1-9H,17H2,(H,19,20)(H2,18,22,23)
定義日:2011-04-25
最終更新日:2012-10-26
公開日:2012-10-26
識別子（ID）:3-[(4-amino-5-benzoyl-1,3-thiazol-2-yl)amino]benzenesulfonamide
25Z
25Z
表記:[4-amino-2-(phenylamino)-1,3-thiazol-5-yl][3-(trifluoromethyl)phenyl]methanone
組成式:C17 H12 F3 N3 O S
SMILES:FC(F)(F)c1cccc(c1)C(=O)c2sc(nc2N)Nc3ccccc3
InChi:InChI=1S/C17H12F3N3OS/c18-17(19,20)11-6-4-5-10(9-11)13(24)14-15(21)23-16(25-14)22-12-7-2-1-3-8-12/h1-9H,21H2,(H,22,23)
定義日:2011-04-28
最終更新日:2012-10-26
公開日:2012-10-26
識別子（ID）:[4-amino-2-(phenylamino)-1,3-thiazol-5-yl][3-(trifluoromethyl)phenyl]methanone
26Z
26Z
表記:4-{[4-amino-5-(3-aminobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
組成式:C16 H15 N5 O3 S2
SMILES:O=S(=O)(N)c3ccc(Nc1nc(c(s1)C(=O)c2cccc(N)c2)N)cc3
InChi:InChI=1S/C16H15N5O3S2/c17-10-3-1-2-9(8-10)13(22)14-15(18)21-16(25-14)20-11-4-6-12(7-5-11)26(19,23)24/h1-8H,17-18H2,(H,20,21)(H2,19,23,24)
定義日:2011-04-28
最終更新日:2012-10-26
公開日:2012-10-26
識別子（ID）:4-{[4-amino-5-(3-aminobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
27Z
27Z
表記:4-amino-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-carboxamide
組成式:C10 H11 N5 O3 S2
SMILES:O=S(=O)(N)c2ccc(Nc1nc(c(s1)C(=O)N)N)cc2
InChi:InChI=1S/C10H11N5O3S2/c11-8-7(9(12)16)19-10(15-8)14-5-1-3-6(4-2-5)20(13,17)18/h1-4H,11H2,(H2,12,16)(H,14,15)(H2,13,17,18)
定義日:2011-04-28
最終更新日:2012-10-26
公開日:2012-10-26
識別子（ID）:4-amino-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-carboxamide

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