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1UF

1UF
Name:	N-{4-[(2-amino-6-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]-2-chlorobenzoyl}-L-glutamic acid
Formula:	C19 H18 Cl N5 O6 S
SMILES:	O=C(O)C(NC(=O)c3ccc(Sc1c(nc2N=C(N)NC(=O)c12)C)cc3Cl)CCC(=O)O
InChi:	InChI=1S/C19H18ClN5O6S/c1-7-14(13-15(22-7)24-19(21)25-17(13)29)32-8-2-3-9(10(20)6-8)16(28)23-11(18(30)31)4-5-12(26)27/h2-3,6,11H,4-5H2,1H3,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t11-/m0/s1
Definition date:	2013-06-07
Last modified:	2013-08-16
Release date:	2013-08-21
Identifier:	N-{4-[(2-amino-6-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]-2-chlorobenzoyl}-L-glutamic acid

1V5

1V5
Name:	N-[1-(4-fluorophenyl)cyclopropyl]-4-[(trans-4-hydroxycyclohexyl)amino]imidazo[1,2-a]quinoxaline-8-carboxamide
Formula:	C26 H26 F N5 O2
SMILES:	Fc1ccc(cc1)C6(NC(=O)c3ccc2nc(c4nccn4c2c3)NC5CCC(O)CC5)CC6
InChi:	InChI=1S/C26H26FN5O2/c27-18-4-2-17(3-5-18)26(11-12-26)31-25(34)16-1-10-21-22(15-16)32-14-13-28-24(32)23(30-21)29-19-6-8-20(33)9-7-19/h1-5,10,13-15,19-20,33H,6-9,11-12H2,(H,29,30)(H,31,34)/t19-,20-
Definition date:	2013-06-14
Last modified:	2013-08-16
Release date:	2013-08-21
Identifier:	N-[1-(4-fluorophenyl)cyclopropyl]-4-[(trans-4-hydroxycyclohexyl)amino]imidazo[1,2-a]quinoxaline-8-carboxamide

1WL

1WL
Name:	Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N-hydroxy-L-histidinamide
Formula:	C23 H19 N5 O3
SMILES:	O=C(NO)C(NC(=O)c2ccc(C#CC#Cc1ccc(N)cc1)cc2)Cc3cncn3
InChi:	InChI=1S/C23H19N5O3/c24-19-11-7-17(8-12-19)4-2-1-3-16-5-9-18(10-6-16)22(29)27-21(23(30)28-31)13-20-14-25-15-26-20/h5-12,14-15,21,31H,13,24H2,(H,25,26)(H,27,29)(H,28,30)/t21-/m0/s1
Definition date:	2013-07-10
Last modified:	2013-08-16
Release date:	2013-08-21
Identifier:	Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N-hydroxy-L-histidinamide

1WM

1WM
Name:	(betaS)-Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N,beta-dihydroxy-L-tyrosinamide
Formula:	C26 H21 N3 O5
SMILES:	O=C(NO)C(NC(=O)c2ccc(C#CC#Cc1ccc(N)cc1)cc2)C(O)c3ccc(O)cc3
InChi:	InChI=1S/C26H21N3O5/c27-21-13-7-18(8-14-21)4-2-1-3-17-5-9-20(10-6-17)25(32)28-23(26(33)29-34)24(31)19-11-15-22(30)16-12-19/h5-16,23-24,30-31,34H,27H2,(H,28,32)(H,29,33)/t23-,24-/m0/s1
Definition date:	2013-07-10
Last modified:	2013-08-16
Release date:	2013-08-21
Identifier:	(betaS)-Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N,beta-dihydroxy-L-tyrosinamide

1WN

1WN
Name:	(betaS)-Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N,beta-dihydroxy-beta-methyl-L-tyrosinamide
Formula:	C27 H23 N3 O5
SMILES:	O=C(NO)C(NC(=O)c2ccc(C#CC#Cc1ccc(N)cc1)cc2)C(O)(c3ccc(O)cc3)C
InChi:	InChI=1S/C27H23N3O5/c1-27(34,21-12-16-23(31)17-13-21)24(26(33)30-35)29-25(32)20-10-6-18(7-11-20)4-2-3-5-19-8-14-22(28)15-9-19/h6-17,24,31,34-35H,28H2,1H3,(H,29,32)(H,30,33)/t24-,27+/m1/s1
Definition date:	2013-07-10
Last modified:	2013-08-16
Release date:	2013-08-21
Identifier:	(betaS)-Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N,beta-dihydroxy-beta-methyl-L-tyrosinamide

1Y7

1Y7
Name:	(2R,3R,4S,5R,6S)-2,3,4,5,6,7-hexahydroxyheptyl dihydrogen phosphate
Formula:	C7 H17 O10 P
SMILES:	O=P(OCC(O)C(O)C(O)C(O)C(O)CO)(O)O
InChi:	InChI=1S/C7H17O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h3-13H,1-2H2,(H2,14,15,16)/t3-,4+,5+,6+,7-/m0/s1
Definition date:	2013-07-31
Last modified:	2013-08-16
Release date:	2013-08-21
Identifier:	(2R,3R,4S,5R,6S)-2,3,4,5,6,7-hexahydroxyheptyl dihydrogen phosphate

1YE

1YE
Name:	(5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid
Formula:	C17 H14 O4
SMILES:	O=C(O)Cc3cccc1c3Oc2c(C1=O)ccc(c2C)C
InChi:	InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19)
Definition date:	2013-08-02
Last modified:	2013-08-16
Release date:	2013-08-21
Identifier:	(5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid

0X9

0X9
Name:	N~2~-sulfamoyl-L-arginine
Formula:	C6 H15 N5 O4 S
SMILES:	O=S(=O)(NC(C(=O)O)CCCNC(=[N@H])N)N
InChi:	InChI=1S/C6H15N5O4S/c7-6(8)10-3-1-2-4(5(12)13)11-16(9,14)15/h4,11H,1-3H2,(H,12,13)(H4,7,8,10)(H2,9,14,15)/t4-/m0/s1
Definition date:	2012-09-04
Last modified:	2013-08-16
Release date:	2013-08-21
Identifier:	N~2~-sulfamoyl-L-arginine

14R

14R
Name:	5-benzyl-2-ethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl}-3,5-dihydro-4H-imidazo[4,5-c]pyridin-4-one
Formula:	C31 H27 N7 O
SMILES:	O=C1N(C=Cc2nc(n(c12)C6c5ccc(c3ccccc3c4nnnn4)cc5CC6)CC)Cc7ccccc7
InChi:	InChI=1S/C31H27N7O/c1-2-28-32-26-16-17-37(19-20-8-4-3-5-9-20)31(39)29(26)38(28)27-15-13-22-18-21(12-14-24(22)27)23-10-6-7-11-25(23)30-33-35-36-34-30/h3-12,14,16-18,27H,2,13,15,19H2,1H3,(H,33,34,35,36)/t27-/m0/s1
Definition date:	2012-10-09
Last modified:	2013-08-16
Release date:	2013-08-21
Identifier:	5-benzyl-2-ethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl}-3,5-dihydro-4H-imidazo[4,5-c]pyridin-4-one

PFV

PFV
Name:	(6R,7S,10Z)-10-(2-amino-1,3-thiazol-4-yl)-1-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-7-formyl-13,13-dimethyl-3,9-dioxo-6-(sulfoamino)-12-oxa-2,4,8,11-tetraazatetradec-10-en-14-oic acid
Formula:	C20 H26 N8 O12 S2
SMILES:	O=C1C=C(N(O)C=C1O)CNC(=O)NCC(NS(=O)(=O)O)C(C=O)NC(=O)C(=NOC(C(=O)O)(C)C)/c2nc(sc2)N
InChi:	InChI=1S/C20H26N8O12S2/c1-20(2,17(33)34)40-26-15(12-8-41-18(21)25-12)16(32)24-11(7-29)10(27-42(37,38)39)5-23-19(35)22-4-9-3-13(30)14(31)6-28(9)36/h3,6-8,10-11,27,31,36H,4-5H2,1-2H3,(H2,21,25)(H,24,32)(H,33,34)(H2,22,23,35)(H,37,38,39)/b26-15-/t10-,11-/m1/s1
Definition date:	2013-07-23
Last modified:	2013-08-16
Release date:	2013-08-21
Identifier:	(6R,7S,10Z)-10-(2-amino-1,3-thiazol-4-yl)-1-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-7-formyl-13,13-dimethyl-3,9-dioxo-6-(sulfoamino)-12-oxa-2,4,8,11-tetraazatetradec-10-en-14-oic acid

G5K

G5K
Name:	1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin-1-yl]prop-2-en-1-one
Formula:	C22 H26 N8 O2 S
SMILES:	O=C(C=C)N5CCC(Nc1nc(cc(n1)Nc2nc3cccnc3s2)CN4CCOCC4)C5
InChi:	InChI=1S/C22H26N8O2S/c1-2-19(31)30-7-5-15(14-30)24-21-25-16(13-29-8-10-32-11-9-29)12-18(27-21)28-22-26-17-4-3-6-23-20(17)33-22/h2-4,6,12,15H,1,5,7-11,13-14H2,(H2,24,25,26,27,28)/t15-/m0/s1
Definition date:	2013-05-03
Last modified:	2013-08-16
Release date:	2013-08-21
Identifier:	1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin-1-yl]prop-2-en-1-one

G6K

G6K
Name:	1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin-1-yl]propan-1-one
Formula:	C22 H28 N8 O2 S
SMILES:	O=C(N5CCC(Nc1nc(cc(n1)Nc2nc3cccnc3s2)CN4CCOCC4)C5)CC
InChi:	InChI=1S/C22H28N8O2S/c1-2-19(31)30-7-5-15(14-30)24-21-25-16(13-29-8-10-32-11-9-29)12-18(27-21)28-22-26-17-4-3-6-23-20(17)33-22/h3-4,6,12,15H,2,5,7-11,13-14H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1
Definition date:	2013-05-03
Last modified:	2013-08-16
Release date:	2013-08-21
Identifier:	1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin-1-yl]propan-1-one

1EA

1EA
Name:	6-fluoro-2-[2-methyl-4-phenoxy-5-(propan-2-yl)phenyl]quinoline-4-carboxylic acid
Formula:	C26 H22 F N O3
SMILES:	O=C(O)c1c4cc(F)ccc4nc(c1)c3cc(c(Oc2ccccc2)cc3C)C(C)C
InChi:	InChI=1S/C26H22FNO3/c1-15(2)19-13-20(16(3)11-25(19)31-18-7-5-4-6-8-18)24-14-22(26(29)30)21-12-17(27)9-10-23(21)28-24/h4-15H,1-3H3,(H,29,30)
Definition date:	2012-12-20
Last modified:	2013-08-16
Release date:	2013-08-21
Identifier:	6-fluoro-2-[2-methyl-4-phenoxy-5-(propan-2-yl)phenyl]quinoline-4-carboxylic acid

20Y

20Y
Name:	4-(acetylamino)-N-[2-amino-5-(thiophen-2-yl)phenyl]benzamide
Formula:	C19 H17 N3 O2 S
SMILES:	O=C(Nc1ccc(cc1)C(=O)Nc2c(N)ccc(c2)c3sccc3)C
InChi:	InChI=1S/C19H17N3O2S/c1-12(23)21-15-7-4-13(5-8-15)19(24)22-17-11-14(6-9-16(17)20)18-3-2-10-25-18/h2-11H,20H2,1H3,(H,21,23)(H,22,24)
Definition date:	2013-08-14
Last modified:	2013-08-16
Release date:	2013-08-21
Identifier:	4-(acetylamino)-N-[2-amino-5-(thiophen-2-yl)phenyl]benzamide

IR1

IR1
Name:	5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-3H-pyrazolo[3,4-c]pyridazin-3-one
Formula:	C18 H10 N6 O
SMILES:	O=C4N=Nc5nnc(c1c3ccccn3nc1c2ccccc2)cc45
InChi:	InChI=1S/C18H10N6O/c25-18-12-10-13(19-20-17(12)21-22-18)15-14-8-4-5-9-24(14)23-16(15)11-6-2-1-3-7-11/h1-10H
Definition date:	2013-01-03
Last modified:	2013-08-16
Release date:	2013-08-21
Identifier:	5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-3H-pyrazolo[3,4-c]pyridazin-3-one

JF1

JF1
Name:	(1S,5S,8S,9aR)-1,9a-dimethyl-8-(prop-1-en-2-yl)octahydro-2H-quinolizinium
Formula:	C14 H26 N
SMILES:	C=C(/C2CC1(C(CCC[NH+]1CC2)C)C)C
InChi:	InChI=1S/C14H25N/c1-11(2)13-7-9-15-8-5-6-12(3)14(15,4)10-13/h12-13H,1,5-10H2,2-4H3/p+1/t12-,13-,14+/m0/s1
Definition date:	2013-05-24
Last modified:	2013-08-09
Release date:	2013-08-14
Identifier:	(1S,5S,8S,9aR)-1,9a-dimethyl-8-(prop-1-en-2-yl)octahydro-2H-quinolizinium

JF2

JF2
Name:	(1R,5R,8R,9aS)-1,9a-dimethyl-8-(prop-1-en-2-yl)octahydro-2H-quinolizinium
Formula:	C14 H26 N
SMILES:	C=C(/C2CC1(C(CCC[NH+]1CC2)C)C)C
InChi:	InChI=1S/C14H25N/c1-11(2)13-7-9-15-8-5-6-12(3)14(15,4)10-13/h12-13H,1,5-10H2,2-4H3/p+1/t12-,13-,14+/m1/s1
Definition date:	2013-05-24
Last modified:	2013-08-09
Release date:	2013-08-14
Identifier:	(1R,5R,8R,9aS)-1,9a-dimethyl-8-(prop-1-en-2-yl)octahydro-2H-quinolizinium

JF4

JF4
Name:	(3R,5S,6R,9aR)-6,9a-dimethyl-3-(prop-1-en-2-yl)octahydro-2H-quinolizinium
Formula:	C14 H26 N
SMILES:	C=C(/C2CCC1(CCCC(C)[NH+]1C2)C)C
InChi:	InChI=1S/C14H25N/c1-11(2)13-7-9-14(4)8-5-6-12(3)15(14)10-13/h12-13H,1,5-10H2,2-4H3/p+1/t12-,13+,14-/m1/s1
Definition date:	2013-05-24
Last modified:	2013-08-09
Release date:	2013-08-14
Identifier:	(3R,5S,6R,9aR)-6,9a-dimethyl-3-(prop-1-en-2-yl)octahydro-2H-quinolizinium

JLJ

JLJ
Name:	4-[(4-methoxypyrimidin-2-yl)amino]-2-[(3-methylbut-2-en-1-yl)oxy]benzonitrile
Formula:	C17 H18 N4 O2
SMILES:	N#Cc1ccc(cc1OCC=C(/C)C)Nc2nc(OC)ccn2
InChi:	InChI=1S/C17H18N4O2/c1-12(2)7-9-23-15-10-14(5-4-13(15)11-18)20-17-19-8-6-16(21-17)22-3/h4-8,10H,9H2,1-3H3,(H,19,20,21)
Definition date:	2013-05-14
Last modified:	2013-08-09
Release date:	2013-08-14
Identifier:	4-[(4-methoxypyrimidin-2-yl)amino]-2-[(3-methylbut-2-en-1-yl)oxy]benzonitrile

1N3

1N3
Name:	1-(aminomethyl)-N-(3-{[6-bromo-2-(4-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-7-yl]amino}propyl)cyclopropanecarboxamide
Formula:	C21 H25 Br N6 O2
SMILES:	O=C(NCCCNc3c(Br)cnc2c3nc(c1ccc(OC)cc1)n2)C4(CN)CC4
InChi:	InChI=1S/C21H25BrN6O2/c1-30-14-5-3-13(4-6-14)18-27-17-16(15(22)11-26-19(17)28-18)24-9-2-10-25-20(29)21(12-23)7-8-21/h3-6,11H,2,7-10,12,23H2,1H3,(H,25,29)(H2,24,26,27,28)
Definition date:	2011-12-17
Last modified:	2013-08-09
Release date:	2013-08-14
Identifier:	1-(aminomethyl)-N-(3-{[6-bromo-2-(4-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-7-yl]amino}propyl)cyclopropanecarboxamide

1R7

1R7
Name:	N-(4-{[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]sulfonyl}benzyl)-2H-pyrrolo[3,4-c]pyridine-2-carboxamide
Formula:	C25 H30 N4 O4 S
SMILES:	O=C(n2cc1ccncc1c2)NCc3ccc(cc3)S(=O)(=O)C5CCN(C4CCOCC4)CC5
InChi:	InChI=1S/C25H30N4O4S/c30-25(29-17-20-5-10-26-16-21(20)18-29)27-15-19-1-3-23(4-2-19)34(31,32)24-6-11-28(12-7-24)22-8-13-33-14-9-22/h1-5,10,16-18,22,24H,6-9,11-15H2,(H,27,30)
Definition date:	2013-05-03
Last modified:	2013-08-09
Release date:	2013-08-14
Identifier:	N-(4-{[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]sulfonyl}benzyl)-2H-pyrrolo[3,4-c]pyridine-2-carboxamide

1RE

1RE
Name:	4-({4-methoxy-6-[2-(morpholin-4-yl)ethoxy]-1,3,5-triazin-2-yl}amino)-2-(3-methylbutoxy)benzonitrile
Formula:	C22 H30 N6 O4
SMILES:	N#Cc1ccc(cc1OCCC(C)C)Nc3nc(OCCN2CCOCC2)nc(OC)n3
InChi:	InChI=1S/C22H30N6O4/c1-16(2)6-10-31-19-14-18(5-4-17(19)15-23)24-20-25-21(29-3)27-22(26-20)32-13-9-28-7-11-30-12-8-28/h4-5,14,16H,6-13H2,1-3H3,(H,24,25,26,27)
Definition date:	2013-05-07
Last modified:	2013-08-09
Release date:	2013-08-14
Identifier:	4-({4-methoxy-6-[2-(morpholin-4-yl)ethoxy]-1,3,5-triazin-2-yl}amino)-2-(3-methylbutoxy)benzonitrile

1RP

1RP
Name:	6-fluoro-3-oxo-4-(5-O-phosphono-beta-D-ribofuranosyl)-3,4-dihydropyrazine-2-carboxamide
Formula:	C10 H13 F N3 O9 P
SMILES:	O=P(O)(O)OCC2OC(N1C(=O)C(=NC(F)=C1)C(=O)N)C(O)C2O
InChi:	InChI=1S/C10H13FN3O9P/c11-4-1-14(9(18)5(13-4)8(12)17)10-7(16)6(15)3(23-10)2-22-24(19,20)21/h1,3,6-7,10,15-16H,2H2,(H2,12,17)(H2,19,20,21)/t3-,6-,7-,10-/m1/s1
Definition date:	2013-05-09
Last modified:	2013-08-09
Release date:	2013-08-14
Identifier:	6-fluoro-3-oxo-4-(5-O-phosphono-beta-D-ribofuranosyl)-3,4-dihydropyrazine-2-carboxamide

1SS

1SS
Name:	(1R,4aS,7S,8aR)-1,4a-dimethyl-7-(prop-1-en-2-yl)decahydroquinolinium
Formula:	C14 H26 N
SMILES:	C=C(C1CCC2(C(C1)[NH+](C)CCC2)C)C
InChi:	InChI=1S/C14H25N/c1-11(2)12-6-8-14(3)7-5-9-15(4)13(14)10-12/h12-13H,1,5-10H2,2-4H3/p+1/t12-,13+,14+/m0/s1
Definition date:	2013-05-23
Last modified:	2013-08-09
Release date:	2013-08-14
Identifier:	(1R,4aS,7S,8aR)-1,4a-dimethyl-7-(prop-1-en-2-yl)decahydroquinolinium

1SV

1SV
Name:	(4aS,7S)-4a-methyl-7-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydroquinolinium
Formula:	C13 H22 N
SMILES:	C21=[NH+]CCCC1(CCC(/C(=C)C)C2)C
InChi:	InChI=1S/C13H21N/c1-10(2)11-5-7-13(3)6-4-8-14-12(13)9-11/h11H,1,4-9H2,2-3H3/p+1/t11-,13+/m0/s1
Definition date:	2013-05-23
Last modified:	2013-08-09
Release date:	2013-08-14
Identifier:	(4aS,7S)-4a-methyl-7-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydroquinolinium

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