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21Z

21Z
Name:	3-[(4-amino-5-benzoyl-1,3-thiazol-2-yl)amino]benzenesulfonamide
Formula:	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)
Definition date:	2011-04-25
Last modified:	2012-10-26
Release date:	2012-10-26
Identifier:	3-[(4-amino-5-benzoyl-1,3-thiazol-2-yl)amino]benzenesulfonamide

25Z

25Z
Name:	[4-amino-2-(phenylamino)-1,3-thiazol-5-yl][3-(trifluoromethyl)phenyl]methanone
Formula:	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)
Definition date:	2011-04-28
Last modified:	2012-10-26
Release date:	2012-10-26
Identifier:	[4-amino-2-(phenylamino)-1,3-thiazol-5-yl][3-(trifluoromethyl)phenyl]methanone

26Z

26Z
Name:	4-{[4-amino-5-(3-aminobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
Formula:	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)
Definition date:	2011-04-28
Last modified:	2012-10-26
Release date:	2012-10-26
Identifier:	4-{[4-amino-5-(3-aminobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide

27Z

27Z
Name:	4-amino-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-carboxamide
Formula:	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)
Definition date:	2011-04-28
Last modified:	2012-10-26
Release date:	2012-10-26
Identifier:	4-amino-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-carboxamide

916

916
Name:	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
Formula:	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
Definition date:	2012-05-22
Last modified:	2012-10-26
Release date:	2012-10-26
Identifier:	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

IH9

IH9
Name:	2-[(3-hydroxybenzyl)amino]ethanesulfonic acid
Formula:	C9 H13 N O4 S
SMILES:	O=S(=O)(O)CCNCc1cc(O)ccc1
InChi:	InChI=1S/C9H13NO4S/c11-9-3-1-2-8(6-9)7-10-4-5-15(12,13)14/h1-3,6,10-11H,4-5,7H2,(H,12,13,14)
Definition date:	2012-06-29
Last modified:	2012-10-26
Release date:	2012-10-26
Identifier:	2-[(3-hydroxybenzyl)amino]ethanesulfonic acid

IJ1

IJ1
Name:	2-[(3-methylbenzyl)amino]ethanesulfonic acid
Formula:	C10 H15 N O3 S
SMILES:	O=S(=O)(O)CCNCc1cccc(c1)C
InChi:	InChI=1S/C10H15NO3S/c1-9-3-2-4-10(7-9)8-11-5-6-15(12,13)14/h2-4,7,11H,5-6,8H2,1H3,(H,12,13,14)
Definition date:	2012-07-02
Last modified:	2012-10-26
Release date:	2012-10-26
Identifier:	2-[(3-methylbenzyl)amino]ethanesulfonic acid

IJ2

IJ2
Name:	2-[(furan-2-ylmethyl)amino]ethanesulfonic acid
Formula:	C7 H11 N O4 S
SMILES:	O=S(=O)(O)CCNCc1occc1
InChi:	InChI=1S/C7H11NO4S/c9-13(10,11)5-3-8-6-7-2-1-4-12-7/h1-2,4,8H,3,5-6H2,(H,9,10,11)
Definition date:	2012-06-29
Last modified:	2012-10-26
Release date:	2012-10-26
Identifier:	2-[(furan-2-ylmethyl)amino]ethanesulfonic acid

IJ4

IJ4
Name:	2-[(4-fluoro-3-methylbenzyl)amino]ethanesulfonic acid
Formula:	C10 H14 F N O3 S
SMILES:	Fc1ccc(cc1C)CNCCS(=O)(=O)O
InChi:	InChI=1S/C10H14FNO3S/c1-8-6-9(2-3-10(8)11)7-12-4-5-16(13,14)15/h2-3,6,12H,4-5,7H2,1H3,(H,13,14,15)
Definition date:	2012-07-02
Last modified:	2012-10-26
Release date:	2012-10-26
Identifier:	2-[(4-fluoro-3-methylbenzyl)amino]ethanesulfonic acid

IJ6

IJ6
Name:	2-[(cyclohexylmethyl)amino]ethanesulfonic acid
Formula:	C9 H19 N O3 S
SMILES:	O=S(=O)(O)CCNCC1CCCCC1
InChi:	InChI=1S/C9H19NO3S/c11-14(12,13)7-6-10-8-9-4-2-1-3-5-9/h9-10H,1-8H2,(H,11,12,13)
Definition date:	2012-06-25
Last modified:	2012-10-26
Release date:	2012-10-26
Identifier:	2-[(cyclohexylmethyl)amino]ethanesulfonic acid

IM6

IM6
Name:	4-tert-butyl-N-[6-(1H-imidazol-1-yl)imidazo[1,2-a]pyridin-2-yl]benzamide
Formula:	C21 H21 N5 O
SMILES:	O=C(c1ccc(cc1)C(C)(C)C)Nc2nc3ccc(cn3c2)n4ccnc4
InChi:	InChI=1S/C21H21N5O/c1-21(2,3)16-6-4-15(5-7-16)20(27)24-18-13-26-12-17(8-9-19(26)23-18)25-11-10-22-14-25/h4-14H,1-3H3,(H,24,27)
Definition date:	2012-08-21
Last modified:	2012-10-26
Release date:	2012-10-26
Identifier:	4-tert-butyl-N-[6-(1H-imidazol-1-yl)imidazo[1,2-a]pyridin-2-yl]benzamide

D53

D53
Name:	2-(benzylamino)ethanesulfonic acid
Formula:	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)
Definition date:	2012-06-25
Last modified:	2012-10-26
Release date:	2012-10-26
Identifier:	2-(benzylamino)ethanesulfonic acid

D8I

D8I
Name:	2-[(3-methoxybenzyl)amino]ethanesulfonic acid
Formula:	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)
Definition date:	2012-07-02
Last modified:	2012-10-26
Release date:	2012-10-26
Identifier:	2-[(3-methoxybenzyl)amino]ethanesulfonic acid

B26

B26
Name:	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
Formula:	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
Definition date:	2012-08-10
Last modified:	2012-10-26
Release date:	2012-10-26
Identifier:	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

JKK

JKK
Name:	2-[(3-chlorobenzyl)amino]ethanesulfonic acid
Formula:	C9 H12 Cl N O3 S
SMILES:	Clc1cc(ccc1)CNCCS(=O)(=O)O
InChi:	InChI=1S/C9H12ClNO3S/c10-9-3-1-2-8(6-9)7-11-4-5-15(12,13)14/h1-3,6,11H,4-5,7H2,(H,12,13,14)
Definition date:	2012-06-29
Last modified:	2012-10-26
Release date:	2012-10-26
Identifier:	2-[(3-chlorobenzyl)amino]ethanesulfonic acid

W94

W94
Name:	[(2S,4S)-4-{4-[1-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrrolidin-2-yl](1,3-thiazolidin-3-yl)methanone
Formula:	C23 H28 F3 N5 O S
SMILES:	O=C(N1CCSC1)C5NCC(N4CCC(c3cc(nn3c2ccccc2)C(F)(F)F)CC4)C5
InChi:	InChI=1S/C23H28F3N5OS/c24-23(25,26)21-13-20(31(28-21)17-4-2-1-3-5-17)16-6-8-29(9-7-16)18-12-19(27-14-18)22(32)30-10-11-33-15-30/h1-5,13,16,18-19,27H,6-12,14-15H2/t18-,19-/m0/s1
Definition date:	2011-11-08
Last modified:	2012-10-19
Release date:	2012-10-19
Identifier:	[(2S,4S)-4-{4-[1-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrrolidin-2-yl](1,3-thiazolidin-3-yl)methanone

0Y5

0Y5
Name:	4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]methyl}-2-[3-(trifluoromethyl)phenoxy]benzoic acid
Formula:	C25 H24 F3 N3 O5
SMILES:	FC(F)(F)c4cc(Oc1cc(ccc1C(=O)O)CN3CCCC(N2C=C(C(=O)NC2=O)C)C3)ccc4
InChi:	InChI=1S/C25H24F3N3O5/c1-15-12-31(24(35)29-22(15)32)18-5-3-9-30(14-18)13-16-7-8-20(23(33)34)21(10-16)36-19-6-2-4-17(11-19)25(26,27)28/h2,4,6-8,10-12,18H,3,5,9,13-14H2,1H3,(H,33,34)(H,29,32,35)/t18-/m0/s1
Definition date:	2012-09-10
Last modified:	2012-10-19
Release date:	2012-10-19
Identifier:	4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]methyl}-2-[3-(trifluoromethyl)phenoxy]benzoic acid

0YB

0YB
Name:	2-(3-bromophenoxy)-4-{(1R)-3,3-dimethyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid
Formula:	C29 H34 Br N3 O5
SMILES:	O=C(O)c2ccc(cc2Oc1cccc(Br)c1)C(N4CCCC(N3C=C(C(=O)NC3=O)C)C4)CC(C)(C)C
InChi:	InChI=1S/C29H34BrN3O5/c1-18-16-33(28(37)31-26(18)34)21-8-6-12-32(17-21)24(15-29(2,3)4)19-10-11-23(27(35)36)25(13-19)38-22-9-5-7-20(30)14-22/h5,7,9-11,13-14,16,21,24H,6,8,12,15,17H2,1-4H3,(H,35,36)(H,31,34,37)/t21-,24+/m0/s1
Definition date:	2012-10-04
Last modified:	2012-10-19
Release date:	2012-10-19
Identifier:	2-(3-bromophenoxy)-4-{(1R)-3,3-dimethyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid

13Y

13Y
Name:	2-(3-chlorophenoxy)-4-{(1R)-3-methyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid
Formula:	C28 H32 Cl N3 O5
SMILES:	O=C(O)c2ccc(cc2Oc1cccc(Cl)c1)C(N4CCCC(N3C=C(C(=O)NC3=O)C)C4)CC(C)C
InChi:	InChI=1S/C28H32ClN3O5/c1-17(2)12-24(31-11-5-7-21(16-31)32-15-18(3)26(33)30-28(32)36)19-9-10-23(27(34)35)25(13-19)37-22-8-4-6-20(29)14-22/h4,6,8-10,13-15,17,21,24H,5,7,11-12,16H2,1-3H3,(H,34,35)(H,30,33,36)/t21-,24+/m0/s1
Definition date:	2012-10-04
Last modified:	2012-10-19
Release date:	2012-10-19
Identifier:	2-(3-chlorophenoxy)-4-{(1R)-3-methyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid

14D

14D
Name:	5-methyl-1-[(3S)-1-{3-[3-(trifluoromethyl)phenoxy]benzyl}piperidin-3-yl]pyrimidine-2,4(1H,3H)-dione
Formula:	C24 H24 F3 N3 O3
SMILES:	FC(F)(F)c4cc(Oc1cc(ccc1)CN3CCCC(N2C=C(C(=O)NC2=O)C)C3)ccc4
InChi:	InChI=1S/C24H24F3N3O3/c1-16-13-30(23(32)28-22(16)31)19-7-4-10-29(15-19)14-17-5-2-8-20(11-17)33-21-9-3-6-18(12-21)24(25,26)27/h2-3,5-6,8-9,11-13,19H,4,7,10,14-15H2,1H3,(H,28,31,32)/t19-/m0/s1
Definition date:	2012-10-04
Last modified:	2012-10-19
Release date:	2012-10-19
Identifier:	5-methyl-1-[(3S)-1-{3-[3-(trifluoromethyl)phenoxy]benzyl}piperidin-3-yl]pyrimidine-2,4(1H,3H)-dione

15V

15V
Name:	N-[1-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:	C17 H13 Cl N6 O
SMILES:	Clc1cccc(c1)n2nc(cc2NC(=O)c3c4ncccn4nc3)C
InChi:	InChI=1S/C17H13ClN6O/c1-11-8-15(24(22-11)13-5-2-4-12(18)9-13)21-17(25)14-10-20-23-7-3-6-19-16(14)23/h2-10H,1H3,(H,21,25)
Definition date:	2012-10-17
Last modified:	2012-10-19
Release date:	2012-10-19
Identifier:	N-[1-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

BJA

BJA
Name:	(2S)-1-[(2R)-2-(benzylsulfonylamino)-5-guanidino-pentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
Formula:	C26 H36 N8 O4 S
SMILES:	O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)CCCNC(=[N@H])N)CCC3
InChi:	InChI=1S/C26H36N8O4S/c27-23(28)20-12-10-18(11-13-20)16-32-24(35)22-9-5-15-34(22)25(36)21(8-4-14-31-26(29)30)33-39(37,38)17-19-6-2-1-3-7-19/h1-3,6-7,10-13,21-22,33H,4-5,8-9,14-17H2,(H3,27,28)(H,32,35)(H4,29,30,31)/t21-,22+/m1/s1
Definition date:	2011-10-26
Last modified:	2012-10-19
Release date:	2012-10-19
Identifier:	N~2~-(benzylsulfonyl)-D-arginyl-N-(4-carbamimidoylbenzyl)-L-prolinamide

7TM

7TM
Name:	4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl hexylcarbamate
Formula:	C36 H42 N6 O5 S
SMILES:	O=C(Oc1ccc(cc1)CC2N(Cc4cc(C#N)ccc4N(C2)Cc3cncn3C)S(=O)(=O)c5ccc(OC)cc5)NCCCCCC
InChi:	InChI=1S/C36H42N6O5S/c1-4-5-6-7-18-39-36(43)47-33-11-8-27(9-12-33)20-30-24-41(25-31-22-38-26-40(31)2)35-17-10-28(21-37)19-29(35)23-42(30)48(44,45)34-15-13-32(46-3)14-16-34/h8-17,19,22,26,30H,4-7,18,20,23-25H2,1-3H3,(H,39,43)/t30-/m1/s1
Definition date:	2012-09-06
Last modified:	2012-10-19
Release date:	2012-10-19
Identifier:	4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl hexylcarbamate

7TO

7TO
Name:	4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl trifluoromethanesulfonate
Formula:	C30 H28 F3 N5 O6 S2
SMILES:	FC(F)(F)S(=O)(=O)Oc1ccc(cc1)CC2N(Cc4cc(C#N)ccc4N(C2)Cc3cncn3C)S(=O)(=O)c5ccc(OC)cc5
InChi:	InChI=1S/C30H28F3N5O6S2/c1-36-20-35-16-25(36)19-37-18-24(14-21-3-6-27(7-4-21)44-46(41,42)30(31,32)33)38(17-23-13-22(15-34)5-12-29(23)37)45(39,40)28-10-8-26(43-2)9-11-28/h3-13,16,20,24H,14,17-19H2,1-2H3/t24-/m1/s1
Definition date:	2012-09-06
Last modified:	2012-10-19
Release date:	2012-10-19
Identifier:	4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl trifluoromethanesulfonate

7TP

7TP
Name:	5-{(3R)-3-(4-hydroxybenzyl)-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl}furan-2-carbaldehyde
Formula:	C33 H32 N4 O6 S
SMILES:	O=Cc6oc(c1cc4c(cc1)N(Cc2cncn2C)CC(N(S(=O)(=O)c3ccc(OC)cc3)C4)Cc5ccc(O)cc5)cc6
InChi:	InChI=1S/C33H32N4O6S/c1-35-22-34-17-27(35)20-36-19-26(15-23-3-6-28(39)7-4-23)37(44(40,41)31-11-8-29(42-2)9-12-31)18-25-16-24(5-13-32(25)36)33-14-10-30(21-38)43-33/h3-14,16-17,21-22,26,39H,15,18-20H2,1-2H3/t26-/m1/s1
Definition date:	2012-09-06
Last modified:	2012-10-19
Release date:	2012-10-19
Identifier:	5-{(3R)-3-(4-hydroxybenzyl)-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl}furan-2-carbaldehyde

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223532

數據於2024-08-07公開中

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