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1TU

1TU
Name:	4-(3,5-difluoro-4-hydroxybenzyl)-1,2-dimethyl-1H-imidazol-5-ol
Formula:	C12 H12 F2 N2 O2
SMILES:	Fc1cc(cc(F)c1O)Cc2nc(n(c2O)C)C
InChi:	InChI=1S/C12H12F2N2O2/c1-6-15-10(12(18)16(6)2)5-7-3-8(13)11(17)9(14)4-7/h3-4,17-18H,5H2,1-2H3
Definition date:	2013-05-30
Last modified:	2014-06-13
Release date:	2014-06-18
Identifier:	4-(3,5-difluoro-4-hydroxybenzyl)-1,2-dimethyl-1H-imidazol-5-ol

1VS

1VS
Name:	N-ethyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-phenylthiophene-3-carboxamide
Formula:	C25 H26 N4 O2 S
SMILES:	O=C(Nc2scc(c1ccccc1)c2C(=O)NCC)CNCCc4c3ccccc3nc4
InChi:	InChI=1S/C25H26N4O2S/c1-2-27-24(31)23-20(17-8-4-3-5-9-17)16-32-25(23)29-22(30)15-26-13-12-18-14-28-21-11-7-6-10-19(18)21/h3-11,14,16,26,28H,2,12-13,15H2,1H3,(H,27,31)(H,29,30)
Definition date:	2013-06-24
Last modified:	2014-06-13
Release date:	2014-06-18
Identifier:	N-ethyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-phenylthiophene-3-carboxamide

2QF

2QF
Name:	N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}indolizine-7-carboxamide
Formula:	C22 H16 F2 N2 O3 S
SMILES:	Fc1cc(cc(F)c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c4cc3cccn3cc4
InChi:	InChI=1S/C22H16F2N2O3S/c23-17-11-18(24)13-21(12-17)30(28,29)20-5-3-15(4-6-20)14-25-22(27)16-7-9-26-8-1-2-19(26)10-16/h1-13H,14H2,(H,25,27)
Definition date:	2014-01-13
Last modified:	2014-06-13
Release date:	2014-06-18
Identifier:	N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}indolizine-7-carboxamide

2QG

2QG
Name:	2-[6-(4-chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine
Formula:	C19 H22 Cl N5 O
SMILES:	Clc2ccc(OCCCCCC/N=C(NC#N)Nc1ccncc1)cc2
InChi:	InChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25)
Definition date:	2014-01-08
Last modified:	2014-06-13
Release date:	2014-06-18
Identifier:	2-[6-(4-chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine

2RM

2RM
Name:	N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}indolizine-6-carboxamide
Formula:	C22 H16 F2 N2 O3 S
SMILES:	Fc1cc(cc(F)c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c4ccc3cccn3c4
InChi:	InChI=1S/C22H16F2N2O3S/c23-17-10-18(24)12-21(11-17)30(28,29)20-7-3-15(4-8-20)13-25-22(27)16-5-6-19-2-1-9-26(19)14-16/h1-12,14H,13H2,(H,25,27)
Definition date:	2014-01-13
Last modified:	2014-06-13
Release date:	2014-06-18
Identifier:	N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}indolizine-6-carboxamide

2VP

2VP
Name:	(2E,4E,6Z,8E)-3,7-dimethyl-8-(7-methyl-3,4-dihydronaphthalen-1(2H)-ylidene)octa-2,4,6-trienoic acid
Formula:	C21 H24 O2
SMILES:	O=C(O)C=C(C=CC=C(/C=C2/c1cc(ccc1CCC2)C)C)C
InChi:	InChI=1S/C21H24O2/c1-15(6-4-7-16(2)14-21(22)23)12-19-9-5-8-18-11-10-17(3)13-20(18)19/h4,6-7,10-14H,5,8-9H2,1-3H3,(H,22,23)/b7-4+,15-6-,16-14+,19-12+
Definition date:	2014-02-26
Last modified:	2014-06-13
Release date:	2014-06-18
Identifier:	(2E,4E,6Z,8E)-3,7-dimethyl-8-(7-methyl-3,4-dihydronaphthalen-1(2H)-ylidene)octa-2,4,6-trienoic acid

2VR

2VR
Name:	(2E,4E,6Z,8E)-3,7-dimethyl-8-(8-methyl-3,4-dihydronaphthalen-1(2H)-ylidene)octa-2,4,6-trienoic acid
Formula:	C21 H24 O2
SMILES:	O=C(O)C=C(C=CC=C(/C=C2/c1c(cccc1CCC2)C)C)C
InChi:	InChI=1S/C21H24O2/c1-15(7-4-8-16(2)14-20(22)23)13-19-12-6-11-18-10-5-9-17(3)21(18)19/h4-5,7-10,13-14H,6,11-12H2,1-3H3,(H,22,23)/b8-4+,15-7-,16-14+,19-13+
Definition date:	2014-02-26
Last modified:	2014-06-13
Release date:	2014-06-18
Identifier:	(2E,4E,6Z,8E)-3,7-dimethyl-8-(8-methyl-3,4-dihydronaphthalen-1(2H)-ylidene)octa-2,4,6-trienoic acid

2VZ

2VZ
Name:	(2E,4E,6Z,8E)-3,7-dimethyl-8-(6-methyl-3,4-dihydronaphthalen-1(2H)-ylidene)octa-2,4,6-trienoic acid
Formula:	C21 H24 O2
SMILES:	O=C(O)C=C(C=CC=C(/C=C2/c1ccc(cc1CCC2)C)C)C
InChi:	InChI=1S/C21H24O2/c1-15(6-4-7-16(2)14-21(22)23)12-18-8-5-9-19-13-17(3)10-11-20(18)19/h4,6-7,10-14H,5,8-9H2,1-3H3,(H,22,23)/b7-4+,15-6-,16-14+,18-12+
Definition date:	2014-02-28
Last modified:	2014-06-13
Release date:	2014-06-18
Identifier:	(2E,4E,6Z,8E)-3,7-dimethyl-8-(6-methyl-3,4-dihydronaphthalen-1(2H)-ylidene)octa-2,4,6-trienoic acid

2W0

2W0
Name:	(2E,4E,6Z,8E)-3,7-dimethyl-8-(5-methyl-3,4-dihydronaphthalen-1(2H)-ylidene)octa-2,4,6-trienoic acid
Formula:	C21 H24 O2
SMILES:	O=C(O)C=C(C=CC=C(/C=C2/c1cccc(c1CCC2)C)C)C
InChi:	InChI=1S/C21H24O2/c1-15(7-4-8-16(2)14-21(22)23)13-18-10-6-11-19-17(3)9-5-12-20(18)19/h4-5,7-9,12-14H,6,10-11H2,1-3H3,(H,22,23)/b8-4+,15-7-,16-14+,18-13+
Definition date:	2014-02-28
Last modified:	2014-06-13
Release date:	2014-06-18
Identifier:	(2E,4E,6Z,8E)-3,7-dimethyl-8-(5-methyl-3,4-dihydronaphthalen-1(2H)-ylidene)octa-2,4,6-trienoic acid

2ZY

2ZY
Name:	(5Z)-5-(3,5-difluoro-4-hydroxybenzylidene)-2-methyl-3-(2,2,2-trifluoroethyl)-3,5-dihydro-4H-imidazol-4-one
Formula:	C13 H9 F5 N2 O2
SMILES:	O=C1C(N=C(N1CC(F)(F)F)C)=Cc2cc(F)c(O)c(F)c2
InChi:	InChI=1S/C13H9F5N2O2/c1-6-19-10(12(22)20(6)5-13(16,17)18)4-7-2-8(14)11(21)9(15)3-7/h2-4,21H,5H2,1H3/b10-4-
Definition date:	2014-05-06
Last modified:	2014-06-13
Release date:	2014-06-18
Identifier:	(5Z)-5-(3,5-difluoro-4-hydroxybenzylidene)-2-methyl-3-(2,2,2-trifluoroethyl)-3,5-dihydro-4H-imidazol-4-one

2ZZ

2ZZ
Name:	(5Z)-5-(3-bromobenzylidene)-2,3-dimethyl-3,5-dihydro-4H-imidazol-4-one
Formula:	C12 H11 Br N2 O
SMILES:	O=C1C(N=C(N1C)C)=Cc2cccc(Br)c2
InChi:	InChI=1S/C12H11BrN2O/c1-8-14-11(12(16)15(8)2)7-9-4-3-5-10(13)6-9/h3-7H,1-2H3/b11-7-
Definition date:	2014-05-05
Last modified:	2014-06-13
Release date:	2014-06-18
Identifier:	(5Z)-5-(3-bromobenzylidene)-2,3-dimethyl-3,5-dihydro-4H-imidazol-4-one

A08

A08
Name:	(2S)-(4-chlorophenyl)(6-chloropyridin-2-yl)ethanenitrile
Formula:	C13 H8 Cl2 N2
SMILES:	Clc1nc(ccc1)C(C#N)c2ccc(Cl)cc2
InChi:	InChI=1S/C13H8Cl2N2/c14-10-6-4-9(5-7-10)11(8-16)12-2-1-3-13(15)17-12/h1-7,11H/t11-/m0/s1
Definition date:	2013-04-11
Last modified:	2014-06-13
Release date:	2014-06-18
Identifier:	(2S)-(4-chlorophenyl)(6-chloropyridin-2-yl)ethanenitrile

BH3

BH3
Name:	hydrogen [(1R)-2-(3-pentadecyl-1H-imidazol-3-ium-1-yl)-1-phosphonoethyl]phosphonate
Formula:	C20 H40 N2 O6 P2
SMILES:	[O-]P(=O)(O)C(P(=O)(O)O)Cn1cc[n+](c1)CCCCCCCCCCCCCCC
InChi:	InChI=1S/C20H40N2O6P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-16-17-22(19-21)18-20(29(23,24)25)30(26,27)28/h16-17,19-20H,2-15,18H2,1H3,(H3-,23,24,25,26,27,28)
Definition date:	2013-06-14
Last modified:	2014-06-13
Release date:	2014-06-18
Identifier:	hydrogen [(1R)-2-(3-pentadecyl-1H-imidazol-3-ium-1-yl)-1-phosphonoethyl]phosphonate

BH5

BH5
Name:	hydrogen [(1R)-1-hydroxy-2-(3-pentadecyl-1H-imidazol-3-ium-1-yl)-1-phosphonoethyl]phosphonate
Formula:	C20 H40 N2 O7 P2
SMILES:	[O-]P(=O)(O)C(O)(P(=O)(O)O)Cn1cc[n+](c1)CCCCCCCCCCCCCCC
InChi:	InChI=1S/C20H40N2O7P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-16-17-22(19-21)18-20(23,30(24,25)26)31(27,28)29/h16-17,19,23H,2-15,18H2,1H3,(H3-,24,25,26,27,28,29)
Definition date:	2013-06-18
Last modified:	2014-06-13
Release date:	2014-06-18
Identifier:	hydrogen [(1R)-1-hydroxy-2-(3-pentadecyl-1H-imidazol-3-ium-1-yl)-1-phosphonoethyl]phosphonate

BH8

BH8
Name:	hydrogen [(1S)-2-(3-decyl-1H-imidazol-3-ium-1-yl)-1-phosphonoethyl]phosphonate
Formula:	C15 H30 N2 O6 P2
SMILES:	[O-]P(=O)(O)C(P(=O)(O)O)Cn1cc[n+](c1)CCCCCCCCCC
InChi:	InChI=1S/C15H30N2O6P2/c1-2-3-4-5-6-7-8-9-10-16-11-12-17(14-16)13-15(24(18,19)20)25(21,22)23/h11-12,14-15H,2-10,13H2,1H3,(H3-,18,19,20,21,22,23)
Definition date:	2013-06-14
Last modified:	2014-06-13
Release date:	2014-06-18
Identifier:	hydrogen [(1S)-2-(3-decyl-1H-imidazol-3-ium-1-yl)-1-phosphonoethyl]phosphonate

RL1

RL1
Name:	[5-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2,4-dihydroxyphenyl](3,4-dihydroisoquinolin-2(1H)-yl)methanone
Formula:	C22 H17 Br N4 O3
SMILES:	Brc1ccc2nnc(n2c1)c3cc(c(O)cc3O)C(=O)N5Cc4c(cccc4)CC5
InChi:	InChI=1S/C22H17BrN4O3/c23-15-5-6-20-24-25-21(27(20)12-15)16-9-17(19(29)10-18(16)28)22(30)26-8-7-13-3-1-2-4-14(13)11-26/h1-6,9-10,12,28-29H,7-8,11H2
Definition date:	2013-06-24
Last modified:	2014-06-13
Release date:	2014-06-18
Identifier:	[5-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2,4-dihydroxyphenyl](3,4-dihydroisoquinolin-2(1H)-yl)methanone

RL3

RL3
Name:	[5-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2,4-dihydroxyphenyl](4-methylpiperazin-1-yl)methanone
Formula:	C18 H18 Br N5 O3
SMILES:	O=C(N1CCN(C)CC1)c4cc(c3nnc2ccc(Br)cn23)c(O)cc4O
InChi:	InChI=1S/C18H18BrN5O3/c1-22-4-6-23(7-5-22)18(27)13-8-12(14(25)9-15(13)26)17-21-20-16-3-2-11(19)10-24(16)17/h2-3,8-10,25-26H,4-7H2,1H3
Definition date:	2013-06-24
Last modified:	2014-06-13
Release date:	2014-06-18
Identifier:	[5-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2,4-dihydroxyphenyl](4-methylpiperazin-1-yl)methanone

RU0

RU0
Name:	Tetrakis(acetato)chloridodiruthenium(II,III)
Formula:	C8 H12 Cl2 O8 Ru2
SMILES:	Cl[Ru]2314oc(o[Ru]4(Cl)(oc(o1)C)(oc(o2)C)oc(o3)C)C
InChi:	InChI=1S/4C2H4O2.2ClH.2Ru/c4*1-2(3)4
Definition date:	2014-03-11
Last modified:	2014-06-13
Release date:	2014-06-18
Identifier:	bis(mu-acetato-kappaO:kappaO')[bis(mu-acetato-kappaO':kappaO)]dichlorodiruthenium(Ru-Ru)

E5S

E5S
Name:	(3R)-3-({2-benzyl-6-[(3R,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]pyridin-3-yl}ethynyl)-1-azabicyclo[2.2.2]octan-3-ol
Formula:	C26 H31 N3 O3
SMILES:	OC5(C#Cc1ccc(nc1Cc2ccccc2)N3CC(O)C(OC)C3)C4CCN(CC4)C5
InChi:	InChI=1S/C26H31N3O3/c1-32-24-17-29(16-23(24)30)25-8-7-20(22(27-25)15-19-5-3-2-4-6-19)9-12-26(31)18-28-13-10-21(26)11-14-28/h2-8,21,23-24,30-31H,10-11,13-18H2,1H3/t23-,24+,26-/m1/s1
Definition date:	2013-06-13
Last modified:	2014-06-13
Release date:	2014-06-18
Identifier:	(3R)-3-({2-benzyl-6-[(3R,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]pyridin-3-yl}ethynyl)-1-azabicyclo[2.2.2]octan-3-ol

ER4

ER4
Name:	(3R)-3-{[2-benzyl-6-(3-methoxypropoxy)pyridin-3-yl]ethynyl}-1-azabicyclo[2.2.2]octan-3-ol
Formula:	C25 H30 N2 O3
SMILES:	OC4(C#Cc1ccc(OCCCOC)nc1Cc2ccccc2)C3CCN(CC3)C4
InChi:	InChI=1S/C25H30N2O3/c1-29-16-5-17-30-24-9-8-21(23(26-24)18-20-6-3-2-4-7-20)10-13-25(28)19-27-14-11-22(25)12-15-27/h2-4,6-9,22,28H,5,11-12,14-19H2,1H3/t25-/m1/s1
Definition date:	2013-06-13
Last modified:	2014-06-13
Release date:	2014-06-18
Identifier:	(3R)-3-{[2-benzyl-6-(3-methoxypropoxy)pyridin-3-yl]ethynyl}-1-azabicyclo[2.2.2]octan-3-ol

8PH

8PH
Name:	hydrogen [(1R)-2-(3-decyl-1H-imidazol-3-ium-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonate
Formula:	C15 H30 N2 O7 P2
SMILES:	[O-]P(=O)(O)C(O)(P(=O)(O)O)Cn1cc[n+](c1)CCCCCCCCCC
InChi:	InChI=1S/C15H30N2O7P2/c1-2-3-4-5-6-7-8-9-10-16-11-12-17(14-16)13-15(18,25(19,20)21)26(22,23)24/h11-12,14,18H,2-10,13H2,1H3,(H3-,19,20,21,22,23,24)
Definition date:	2013-06-12
Last modified:	2014-06-13
Release date:	2014-06-18
Identifier:	hydrogen [(1R)-2-(3-decyl-1H-imidazol-3-ium-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonate

28Z

28Z
Name:	N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-gamma-glutamyl-L-glutamic acid
Formula:	C24 H26 N8 O9
SMILES:	O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCc3nc2c(N=C(N)NC2=O)nc3)CCC(=O)O
InChi:	InChI=1S/C24H26N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,10,14-15,26H,5-9H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H3,25,27,31,32,37)/t14-,15-/m0/s1
Definition date:	2013-09-11
Last modified:	2014-06-13
Release date:	2014-06-18
Identifier:	N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-gamma-glutamyl-L-glutamic acid

29C

29C
Name:	N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid
Formula:	C29 H33 N9 O12
SMILES:	O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCc3nc2c(N=C(N)NC2=O)nc3)CCC(=O)O
InChi:	InChI=1S/C29H33N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,12,16-18,31H,5-11H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H3,30,32,37,38,44)/t16-,17-,18-/m0/s1
Definition date:	2013-09-11
Last modified:	2014-06-13
Release date:	2014-06-18
Identifier:	N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid

29D

29D
Name:	N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-gamma-glutamyl-L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid
Formula:	C34 H40 N10 O15
SMILES:	O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCc3nc2c(N=C(N)NC2=O)nc3)CCC(=O)O
InChi:	InChI=1S/C34H40N10O15/c35-34-43-27-26(29(51)44-34)38-17(14-37-27)13-36-16-3-1-15(2-4-16)28(50)42-21(33(58)59)7-11-24(47)40-19(31(54)55)5-9-22(45)39-18(30(52)53)6-10-23(46)41-20(32(56)57)8-12-25(48)49/h1-4,14,18-21,36H,5-13H2,(H,39,45)(H,40,47)(H,41,46)(H,42,50)(H,48,49)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H3,35,37,43,44,51)/t18-,19-,20-,21-/m0/s1
Definition date:	2013-09-11
Last modified:	2014-06-13
Release date:	2014-06-18
Identifier:	N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-gamma-glutamyl-L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid

29L

29L
Name:	2-{4-[(1E)-1-(hydroxyimino)-2,3-dihydro-1H-inden-5-yl]-3-(pyridin-4-yl)-1H-pyrazol-1-yl}ethanol
Formula:	C19 H18 N4 O2
SMILES:	OCCn2nc(c1ccncc1)c(c2)c4ccc3C(=NO)CCc3c4
InChi:	InChI=1S/C19H18N4O2/c24-10-9-23-12-17(19(21-23)13-5-7-20-8-6-13)15-1-3-16-14(11-15)2-4-18(16)22-25/h1,3,5-8,11-12,24-25H,2,4,9-10H2/b22-18+
Definition date:	2013-09-12
Last modified:	2014-06-13
Release date:	2014-06-18
Identifier:	2-{4-[(1E)-1-(hydroxyimino)-2,3-dihydro-1H-inden-5-yl]-3-(pyridin-4-yl)-1H-pyrazol-1-yl}ethanol

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