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1UJ

1UJ
Name:	methyl 2-(acetylamino)-1,3-benzothiazole-6-carboxylate
Formula:	C11 H10 N2 O3 S
SMILES:	O=C(OC)c1ccc2nc(sc2c1)NC(=O)C
InChi:	InChI=1S/C11H10N2O3S/c1-6(14)12-11-13-8-4-3-7(10(15)16-2)5-9(8)17-11/h3-5H,1-2H3,(H,12,13,14)
Definition date:	2013-06-07
Last modified:	2013-07-12
Release date:	2013-07-17
Identifier:	methyl 2-(acetylamino)-1,3-benzothiazole-6-carboxylate

1UK

1UK
Name:	N-{6-[6-amino-5-(trifluoromethyl)pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl}acetamide
Formula:	C15 H12 F3 N5 O
SMILES:	FC(F)(F)c3cc(c1ccc2nc(cn2c1)NC(=O)C)cnc3N
InChi:	InChI=1S/C15H12F3N5O/c1-8(24)21-12-7-23-6-9(2-3-13(23)22-12)10-4-11(15(16,17)18)14(19)20-5-10/h2-7H,1H3,(H2,19,20)(H,21,24)
Definition date:	2013-06-07
Last modified:	2013-07-12
Release date:	2013-07-17
Identifier:	N-{6-[6-amino-5-(trifluoromethyl)pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl}acetamide

1VY

1VY
Name:	1-deoxy-1-(7-hydroxy-6-methyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl)-D-ribitol
Formula:	C12 H16 N4 O7
SMILES:	O=C1C2=NC(=C(O)N(C2=NC(=O)N1)CC(O)C(O)C(O)CO)C
InChi:	InChI=1S/C12H16N4O7/c1-4-11(22)16(2-5(18)8(20)6(19)3-17)9-7(13-4)10(21)15-12(23)14-9/h5-6,8,17-20,22H,2-3H2,1H3,(H,15,21,23)/t5-,6+,8-/m0/s1
Definition date:	2013-06-24
Last modified:	2013-07-12
Release date:	2013-07-17
Identifier:	1-deoxy-1-(7-hydroxy-6-methyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl)-D-ribitol

3DK

3DK
Name:	3-[1-(2,5-difluorobenzyl)-1H-pyrazol-4-yl]-5-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
Formula:	C21 H16 F2 N6
SMILES:	Fc1cc(c(F)cc1)Cn2ncc(c2)c5c4cc(c3cn(nc3)C)cnc4nc5
InChi:	InChI=1S/C21H16F2N6/c1-28-10-15(7-26-28)13-5-18-19(9-25-21(18)24-6-13)16-8-27-29(12-16)11-14-4-17(22)2-3-20(14)23/h2-10,12H,11H2,1H3,(H,24,25)
Definition date:	2013-03-28
Last modified:	2013-07-12
Release date:	2013-07-17
Identifier:	3-[1-(2,5-difluorobenzyl)-1H-pyrazol-4-yl]-5-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

G1W

G1W
Name:	methyl 7-fluoro-3-{4-[(2-hydroxyethyl)sulfonyl]benzyl}-4-oxo-1-phenyl-1,4-dihydroquinoline-2-carboxylate
Formula:	C26 H22 F N O6 S
SMILES:	O=S(=O)(c1ccc(cc1)CC=3C(=O)c2c(cc(F)cc2)N(C=3C(=O)OC)c4ccccc4)CCO
InChi:	InChI=1S/C26H22FNO6S/c1-34-26(31)24-22(15-17-7-10-20(11-8-17)35(32,33)14-13-29)25(30)21-12-9-18(27)16-23(21)28(24)19-5-3-2-4-6-19/h2-12,16,29H,13-15H2,1H3
Definition date:	2012-07-26
Last modified:	2013-07-12
Release date:	2013-07-17
Identifier:	methyl 7-fluoro-3-{4-[(2-hydroxyethyl)sulfonyl]benzyl}-4-oxo-1-phenyl-1,4-dihydroquinoline-2-carboxylate

1DF

1DF
Name:	4-hydroxy-3-methoxy-5-nitrobenzoic acid
Formula:	C8 H7 N O6
SMILES:	[O-][N+](=O)c1cc(cc(OC)c1O)C(=O)O
InChi:	InChI=1S/C8H7NO6/c1-15-6-3-4(8(11)12)2-5(7(6)10)9(13)14/h2-3,10H,1H3,(H,11,12)
Definition date:	2012-12-11
Last modified:	2013-07-09
Release date:	2013-01-11
Identifier:	4-hydroxy-3-methoxy-5-nitrobenzoic acid

0VH

0VH
Name:	6-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(6-ethylpyridin-2-yl)amino]pyridazine-3-carboxamide
Formula:	C18 H25 N7 O
SMILES:	O=C(c2nnc(cc2Nc1nc(ccc1)CC)NC3CCCCC3N)N
InChi:	InChI=1S/C18H25N7O/c1-2-11-6-5-9-15(21-11)23-14-10-16(24-25-17(14)18(20)26)22-13-8-4-3-7-12(13)19/h5-6,9-10,12-13H,2-4,7-8,19H2,1H3,(H2,20,26)(H2,21,22,23,24)/t12-,13+/m0/s1
Definition date:	2012-07-12
Last modified:	2013-07-05
Release date:	2013-07-10
Identifier:	6-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(6-ethylpyridin-2-yl)amino]pyridazine-3-carboxamide

1E9

1E9
Name:	N-(6-{4-[(4'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl}-1,1-dioxido-1,2-benzothiazol-3-yl)-4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenzenesulfonamide
Formula:	C42 H44 Cl N7 O6 S3
SMILES:	Clc1ccc(cc1)c2ccccc2CN7CCN(c3ccc4c(c3)S(=O)(=O)N=C4NS(=O)(=O)c6cc([N+]([O-])=O)c(NC(CCN(C)C)CSc5ccccc5)cc6)CC7
InChi:	InChI=1S/C42H44ClN7O6S3/c1-47(2)21-20-33(29-57-35-9-4-3-5-10-35)44-39-19-17-36(27-40(39)50(51)52)58(53,54)45-42-38-18-16-34(26-41(38)59(55,56)46-42)49-24-22-48(23-25-49)28-31-8-6-7-11-37(31)30-12-14-32(43)15-13-30/h3-19,26-27,33,44H,20-25,28-29H2,1-2H3,(H,45,46)/t33-/m1/s1
Definition date:	2012-12-20
Last modified:	2013-07-05
Release date:	2013-07-10
Identifier:	N-(6-{4-[(4'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl}-1,1-dioxido-1,2-benzothiazol-3-yl)-4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenzenesulfonamide

1NU

1NU
Name:	1-(2,4,6-trifluorobenzyl)-6-[2-(trifluoromethyl)phenoxy]quinazolin-4(1H)-one
Formula:	C22 H12 F6 N2 O2
SMILES:	FC(F)(F)c4ccccc4Oc3ccc1c(C(=O)N=CN1Cc2c(F)cc(F)cc2F)c3
InChi:	InChI=1S/C22H12F6N2O2/c23-12-7-17(24)15(18(25)8-12)10-30-11-29-21(31)14-9-13(5-6-19(14)30)32-20-4-2-1-3-16(20)22(26,27)28/h1-9,11H,10H2
Definition date:	2013-04-08
Last modified:	2013-07-05
Release date:	2013-07-10
Identifier:	1-(2,4,6-trifluorobenzyl)-6-[2-(trifluoromethyl)phenoxy]quinazolin-4(1H)-one

1QT

1QT
Name:	(3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one
Formula:	C32 H44 N2 O3
SMILES:	O=C2NC(Cc1cccc(c1)CCCCCCC2)C(O)CNC3c5c(OC4(C3)CCC4)ccc(c5)CC
InChi:	InChI=1S/C32H44N2O3/c1-2-23-14-15-30-26(19-23)28(21-32(37-30)16-9-17-32)33-22-29(35)27-20-25-12-8-11-24(18-25)10-6-4-3-5-7-13-31(36)34-27/h8,11-12,14-15,18-19,27-29,33,35H,2-7,9-10,13,16-17,20-22H2,1H3,(H,34,36)/t27-,28-,29+/m0/s1
Definition date:	2013-04-30
Last modified:	2013-07-05
Release date:	2013-07-10
Identifier:	(3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one

1QV

1QV
Name:	4,5,6,7-tetrafluoro-1,3-benzothiazole-2-sulfonamide
Formula:	C7 H2 F4 N2 O2 S2
SMILES:	O=S(=O)(c1nc2c(F)c(F)c(F)c(F)c2s1)N
InChi:	InChI=1S/C7H2F4N2O2S2/c8-1-2(9)4(11)6-5(3(1)10)13-7(16-6)17(12,14)15/h(H2,12,14,15)
Definition date:	2013-04-30
Last modified:	2013-07-05
Release date:	2013-07-10
Identifier:	4,5,6,7-tetrafluoro-1,3-benzothiazole-2-sulfonamide

1JR

1JR
Name:	(4S)-3-phenyl-4-(pyridin-3-yl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
Formula:	C16 H12 N4 O
SMILES:	O=C3NC(c2c(c1ccccc1)nnc23)c4cccnc4
InChi:	InChI=1S/C16H12N4O/c21-16-15-12(13(18-16)11-7-4-8-17-9-11)14(19-20-15)10-5-2-1-3-6-10/h1-9,13H,(H,18,21)(H,19,20)/t13-/m0/s1
Definition date:	2013-02-19
Last modified:	2013-07-05
Release date:	2013-07-10
Identifier:	(4S)-3-phenyl-4-(pyridin-3-yl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one

1S1

1S1
Name:	2-ethyl-2-{[4-(methylamino)-6-(1H-1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino}butanenitrile
Formula:	C12 H17 N9
SMILES:	N#CC(Nc1nc(nc(n1)n2ncnc2)NC)(CC)CC
InChi:	InChI=1S/C12H17N9/c1-4-12(5-2,6-13)20-10-17-9(14-3)18-11(19-10)21-8-15-7-16-21/h7-8H,4-5H2,1-3H3,(H2,14,17,18,19,20)
Definition date:	2013-05-14
Last modified:	2013-07-05
Release date:	2013-07-10
Identifier:	2-ethyl-2-{[4-(methylamino)-6-(1H-1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino}butanenitrile

1VP

1VP
Name:	N-(phenylacetyl)glycyl-N~6~-acetyl-L-lysine
Formula:	C18 H25 N3 O5
SMILES:	O=C(NCC(=O)NC(C(=O)O)CCCCNC(=O)C)Cc1ccccc1
InChi:	InChI=1S/C18H25N3O5/c1-13(22)19-10-6-5-9-15(18(25)26)21-17(24)12-20-16(23)11-14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-12H2,1H3,(H,19,22)(H,20,23)(H,21,24)(H,25,26)/t15-/m0/s1
Definition date:	2013-06-21
Last modified:	2013-07-05
Release date:	2013-07-10
Identifier:	N-(phenylacetyl)glycyl-N~6~-acetyl-L-lysine

1VZ

1VZ
Name:	4-(pyrrolidin-1-yl)-1-{4-[2-(pyrrolidin-1-yl)ethyl]phenyl}piperidine
Formula:	C21 H33 N3
SMILES:	N4(c1ccc(cc1)CCN2CCCC2)CCC(N3CCCC3)CC4
InChi:	InChI=1S/C21H33N3/c1-2-13-22(12-1)16-9-19-5-7-20(8-6-19)24-17-10-21(11-18-24)23-14-3-4-15-23/h5-8,21H,1-4,9-18H2
Definition date:	2013-06-24
Last modified:	2013-07-05
Release date:	2013-07-10
Identifier:	4-(pyrrolidin-1-yl)-1-{4-[2-(pyrrolidin-1-yl)ethyl]phenyl}piperidine

1W6

1W6
Name:	ethyl ({2-[(1,3-benzothiazol-2-ylcarbonyl)amino]thiophen-3-yl}carbonyl)carbamate
Formula:	C16 H13 N3 O4 S2
SMILES:	O=C(OCC)NC(=O)c1ccsc1NC(=O)c2nc3ccccc3s2
InChi:	InChI=1S/C16H13N3O4S2/c1-2-23-16(22)19-12(20)9-7-8-24-14(9)18-13(21)15-17-10-5-3-4-6-11(10)25-15/h3-8H,2H2,1H3,(H,18,21)(H,19,20,22)
Definition date:	2013-06-28
Last modified:	2013-07-05
Release date:	2013-07-10
Identifier:	ethyl ({2-[(1,3-benzothiazol-2-ylcarbonyl)amino]thiophen-3-yl}carbonyl)carbamate

A0P

A0P
Name:	9-{5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-alpha-L-arabinofuranosyl}-9H-purin-6-amine
Formula:	C10 H17 N6 O12 P3
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
InChi:	InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7+,10+/m0/s1
Definition date:	2010-02-03
Last modified:	2013-07-05
Release date:	2013-07-10
Identifier:	[[[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]amino]phosphonic acid

M49

M49
Name:	N-{(3R)-3-[2-(acetylamino)ethyl]-2-oxo-2,3-dihydro-1H-indol-5-yl}acetamide
Formula:	C14 H17 N3 O3
SMILES:	O=C(Nc1cc2c(cc1)NC(=O)C2CCNC(=O)C)C
InChi:	InChI=1S/C14H17N3O3/c1-8(18)15-6-5-11-12-7-10(16-9(2)19)3-4-13(12)17-14(11)20/h3-4,7,11H,5-6H2,1-2H3,(H,15,18)(H,16,19)(H,17,20)/t11-/m1/s1
Definition date:	2012-08-31
Last modified:	2013-07-05
Release date:	2013-07-10
Identifier:	N-{(3R)-3-[2-(acetylamino)ethyl]-2-oxo-2,3-dihydro-1H-indol-5-yl}acetamide

372

372
Name:	N-[(3R)-3-(cyanomethyl)-1-methyl-2-oxo-2,3-dihydro-1H-indol-5-yl]acetamide
Formula:	C13 H13 N3 O2
SMILES:	O=C(Nc1cc2c(cc1)N(C(=O)C2CC#N)C)C
InChi:	InChI=1S/C13H13N3O2/c1-8(17)15-9-3-4-12-11(7-9)10(5-6-14)13(18)16(12)2/h3-4,7,10H,5H2,1-2H3,(H,15,17)/t10-/m1/s1
Definition date:	2012-08-31
Last modified:	2013-07-05
Release date:	2013-07-10
Identifier:	N-[(3R)-3-(cyanomethyl)-1-methyl-2-oxo-2,3-dihydro-1H-indol-5-yl]acetamide

495

495
Name:	4-chlorophthalazin-1(2H)-one
Formula:	C8 H5 Cl N2 O
SMILES:	O=C2c1c(cccc1)C(Cl)=NN2
InChi:	InChI=1S/C8H5ClN2O/c9-7-5-3-1-2-4-6(5)8(12)11-10-7/h1-4H,(H,11,12)
Definition date:	2013-02-06
Last modified:	2013-07-05
Release date:	2013-07-10
Identifier:	4-chlorophthalazin-1(2H)-one

G17

G17
Name:	N-{3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methylphenyl}-3-(trifluoromethyl)benzamide
Formula:	C26 H21 F3 N4 O
SMILES:	FC(F)(F)c1cccc(c1)C(=O)Nc5cc(c4cc2c(nc(nc2)NC3CC3)cc4)c(cc5)C
InChi:	InChI=1S/C26H21F3N4O/c1-15-5-7-21(31-24(34)17-3-2-4-19(12-17)26(27,28)29)13-22(15)16-6-10-23-18(11-16)14-30-25(33-23)32-20-8-9-20/h2-7,10-14,20H,8-9H2,1H3,(H,31,34)(H,30,32,33)
Definition date:	2012-12-12
Last modified:	2013-07-05
Release date:	2013-07-10
Identifier:	N-{3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methylphenyl}-3-(trifluoromethyl)benzamide

AJ2

AJ2
Name:	4-methylquinolin-2-ol
Formula:	C10 H9 N O
SMILES:	Oc1nc2ccccc2c(c1)C
InChi:	InChI=1S/C10H9NO/c1-7-6-10(12)11-9-5-3-2-4-8(7)9/h2-6H,1H3,(H,11,12)
Definition date:	2013-01-29
Last modified:	2013-07-05
Release date:	2013-07-10
Identifier:	4-methylquinolin-2-ol

P9D

P9D
Name:	[{2-[({[(3R)-1-{8-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-oxo-3-[(E)-2-(1H-tetrazol-5-yl)ethenyl]-4H-pyrido[1,2-a]pyrimidin-2-yl}piperidin-3-yl]oxy}carbonyl)amino]ethyl}(dimethyl)ammonio]acetate
Formula:	C31 H39 N11 O6 S
SMILES:	O=C(Nc1nc(cs1)C(C)(C)C)C5=CC4=NC(N2CCCC(OC(=O)NCC[N+](CC([O-])=O)(C)C)C2)=C(C=Cc3nnnn3)C(=O)N4C=C5
InChi:	InChI=1S/C31H39N11O6S/c1-31(2,3)22-18-49-29(33-22)35-27(45)19-10-13-41-24(15-19)34-26(21(28(41)46)8-9-23-36-38-39-37-23)40-12-6-7-20(16-40)48-30(47)32-11-14-42(4,5)17-25(43)44/h8-10,13,15,18,20H,6-7,11-12,14,16-17H2,1-5H3,(H3-,32,33,35,36,37,38,39,43,44,45,47)/t20-/m1/s1
Definition date:	2012-01-06
Last modified:	2013-06-28
Release date:	2013-07-03
Identifier:	[{2-[({[(3R)-1-{8-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-oxo-3-[(E)-2-(1H-tetrazol-5-yl)ethenyl]-4H-pyrido[1,2-a]pyrimidin-2-yl}piperidin-3-yl]oxy}carbonyl)amino]ethyl}(dimethyl)ammonio]acetate

KTJ

KTJ
Name:	4-(3-amino-1H-pyrazol-4-yl)phenol
Formula:	C9 H9 N3 O
SMILES:	n2c(N)c(c1ccc(O)cc1)cn2
InChi:	InChI=1S/C9H9N3O/c10-9-8(5-11-12-9)6-1-3-7(13)4-2-6/h1-5,13H,(H3,10,11,12)
Definition date:	2013-05-30
Last modified:	2013-06-28
Release date:	2013-07-03
Identifier:	4-(3-amino-1H-pyrazol-4-yl)phenol

KTK

KTK
Name:	4-[3-amino-4-(4-hydroxyphenyl)-1H-pyrazol-5-yl]benzene-1,3-diol
Formula:	C15 H13 N3 O3
SMILES:	Oc3ccc(c2c(c1ccc(O)cc1)c(nn2)N)c(O)c3
InChi:	InChI=1S/C15H13N3O3/c16-15-13(8-1-3-9(19)4-2-8)14(17-18-15)11-6-5-10(20)7-12(11)21/h1-7,19-21H,(H3,16,17,18)
Definition date:	2013-05-30
Last modified:	2013-06-28
Release date:	2013-07-03
Identifier:	4-[3-amino-4-(4-hydroxyphenyl)-1H-pyrazol-5-yl]benzene-1,3-diol

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