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2AV

2AV
Name:	[(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzothiene-4,2-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)
Formula:	C46 H54 N4 O3 S2 Si2
SMILES:	O=C(N2CCC(c1cccc(c1)CN)CC2)c4sc3cccc(c3c4)[Si](O[Si](c5cccc6sc(cc56)C(=O)N8CCC(c7cccc(c7)CN)CC8)(C)C)(C)C
InChi:	InChI=1S/C46H54N4O3S2Si2/c1-56(2,43-15-7-13-39-37(43)27-41(54-39)45(51)49-21-17-33(18-22-49)35-11-5-9-31(25-35)29-47)53-57(3,4)44-16-8-14-40-38(44)28-42(55-40)46(52)50-23-19-34(20-24-50)36-12-6-10-32(26-36)30-48/h5-16,25-28,33-34H,17-24,29-30,47-48H2,1-4H3
Definition date:	2013-09-16
Last modified:	2015-03-13
Release date:	2015-03-18
Identifier:	[(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzothiene-4,2-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)

IL5

IL5
Name:	3-oxo-2,3-dihydro-1,2-benzothiazole-6-sulfonamide 1,1-dioxide
Formula:	C7 H6 N2 O5 S2
SMILES:	O=S(=O)(c1ccc2c(c1)S(=O)(=O)NC2=O)N
InChi:	InChI=1S/C7H6N2O5S2/c8-15(11,12)4-1-2-5-6(3-4)16(13,14)9-7(5)10/h1-3H,(H,9,10)(H2,8,11,12)
Definition date:	2014-12-22
Last modified:	2015-03-13
Release date:	2015-03-18
Identifier:	3-oxo-2,3-dihydro-1,2-benzothiazole-6-sulfonamide 1,1-dioxide

DE2

DE2
Name:	1-deoxy-L-erythrulose
Formula:	C4 H8 O3
SMILES:	O=C(C)C(O)CO
InChi:	InChI=1S/C4H8O3/c1-3(6)4(7)2-5/h4-5,7H,2H2,1H3/t4-/m0/s1
Definition date:	2014-09-22
Last modified:	2015-03-13
Release date:	2015-03-18
Identifier:	(3S)-3,4-dihydroxybutan-2-one

JH5

JH5
Name:	1-benzyl-4-(benzylamino)-1H-1,2,4-triazol-4-ium
Formula:	C16 H17 N4
SMILES:	n1c[n+](cn1Cc2ccccc2)NCc3ccccc3
InChi:	InChI=1S/C16H17N4/c1-3-7-15(8-4-1)11-17-20-13-18-19(14-20)12-16-9-5-2-6-10-16/h1-10,13-14,17H,11-12H2/q+1
Definition date:	2015-01-26
Last modified:	2015-03-13
Release date:	2015-03-18
Identifier:	1-benzyl-4-(benzylamino)-1H-1,2,4-triazol-4-ium

5MH

5MH
Name:	1-hydroxy-5-methylpyridine-2(1H)-thione
Formula:	C6 H7 N O S
SMILES:	S=C1C=CC(=CN1O)C
InChi:	InChI=1S/C6H7NOS/c1-5-2-3-6(9)7(8)4-5/h2-4,8H,1H3
Definition date:	2014-04-29
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	1-hydroxy-5-methylpyridine-2(1H)-thione

ZNN

ZNN
Name:	N-(4-aminobutyl)-2-azidoacetamide
Formula:	C6 H13 N5 O
SMILES:	[N-]=[N+]=NCC(=O)NCCCCN
InChi:	InChI=1S/C6H13N5O/c7-3-1-2-4-9-6(12)5-10-11-8/h1-5,7H2,(H,9,12)
Definition date:	2013-10-09
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	N-(4-aminobutyl)-2-azidoacetamide

2YU

2YU
Name:	1-hydroxy-4-methylpyridine-2(1H)-thione
Formula:	C6 H7 N O S
SMILES:	S=C1C=C(C=CN1O)C
InChi:	InChI=1S/C6H7NOS/c1-5-2-3-7(8)6(9)4-5/h2-4,8H,1H3
Definition date:	2014-04-29
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	1-hydroxy-4-methylpyridine-2(1H)-thione

M3T

M3T
Name:	3-methylbenzenethiol
Formula:	C7 H8 S
SMILES:	Sc1cc(ccc1)C
InChi:	InChI=1S/C7H8S/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3
Definition date:	2014-05-05
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	3-methylbenzenethiol

7FH

7FH
Name:	1-hydroxy-5-(trifluoromethyl)pyridine-2(1H)-thione
Formula:	C6 H4 F3 N O S
SMILES:	S=C1C=CC(=CN1O)C(F)(F)F
InChi:	InChI=1S/C6H4F3NOS/c7-6(8,9)4-1-2-5(12)10(11)3-4/h1-3,11H
Definition date:	2014-04-29
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	1-hydroxy-5-(trifluoromethyl)pyridine-2(1H)-thione

3LX

3LX
Name:	tridecanethial
Formula:	C13 H26 S
SMILES:	S=CCCCCCCCCCCCC
InChi:	InChI=1S/C13H26S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h13H,2-12H2,1H3
Definition date:	2014-09-20
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	tridecanethial

3MH

3MH
Name:	1-hydroxy-3-methylpyridine-2(1H)-thione
Formula:	C6 H7 N O S
SMILES:	S=C1C(=CC=CN1O)C
InChi:	InChI=1S/C6H7NOS/c1-5-3-2-4-7(8)6(5)9/h2-4,8H,1H3
Definition date:	2014-04-29
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	1-hydroxy-3-methylpyridine-2(1H)-thione

3TW

3TW
Name:	4-{4-[6-(2-methoxyethoxy)quinolin-2-yl]-1H-1,2,3-triazol-1-yl}phenol
Formula:	C20 H18 N4 O3
SMILES:	n2nn(c1ccc(O)cc1)cc2c3nc4c(cc3)cc(OCCOC)cc4
InChi:	InChI=1S/C20H18N4O3/c1-26-10-11-27-17-7-9-18-14(12-17)2-8-19(21-18)20-13-24(23-22-20)15-3-5-16(25)6-4-15/h2-9,12-13,25H,10-11H2,1H3
Definition date:	2014-10-24
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	4-{4-[6-(2-methoxyethoxy)quinolin-2-yl]-1H-1,2,3-triazol-1-yl}phenol

3TX

3TX
Name:	4-[4-(quinolin-2-yl)-1H-1,2,3-triazol-1-yl]phenol
Formula:	C17 H12 N4 O
SMILES:	n2nn(c1ccc(O)cc1)cc2c3nc4c(cc3)cccc4
InChi:	InChI=1S/C17H12N4O/c22-14-8-6-13(7-9-14)21-11-17(19-20-21)16-10-5-12-3-1-2-4-15(12)18-16/h1-11,22H
Definition date:	2014-10-24
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	4-[4-(quinolin-2-yl)-1H-1,2,3-triazol-1-yl]phenol

7MH

7MH
Name:	1-hydroxy-4,6-dimethylpyridine-2(1H)-thione
Formula:	C7 H9 N O S
SMILES:	S=C1C=C(C=C(N1O)C)C
InChi:	InChI=1S/C7H9NOS/c1-5-3-6(2)8(9)7(10)4-5/h3-4,9H,1-2H3
Definition date:	2014-04-29
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	1-hydroxy-4,6-dimethylpyridine-2(1H)-thione

3FH

3FH
Name:	1-hydroxy-3-(trifluoromethyl)pyridine-2(1H)-thione
Formula:	C6 H4 F3 N O S
SMILES:	S=C1C(=CC=CN1O)C(F)(F)F
InChi:	InChI=1S/C6H4F3NOS/c7-6(8,9)4-2-1-3-10(11)5(4)12/h1-3,11H
Definition date:	2014-04-29
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	1-hydroxy-3-(trifluoromethyl)pyridine-2(1H)-thione

3JY

3JY
Name:	[(1R)-2-methoxy-1-{[(1S,3R)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]oxy}-2-oxoethyl]phosphonic acid
Formula:	C13 H19 N2 O8 P
SMILES:	O=C(OC)C(OC2CC(N1C=C(C(=O)NC1=O)C)CC2)P(=O)(O)O
InChi:	InChI=1S/C13H19N2O8P/c1-7-6-15(13(18)14-10(7)16)8-3-4-9(5-8)23-12(11(17)22-2)24(19,20)21/h6,8-9,12H,3-5H2,1-2H3,(H,14,16,18)(H2,19,20,21)/t8-,9+,12-/m1/s1
Definition date:	2014-08-28
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	[(1R)-2-methoxy-1-{[(1S,3R)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]oxy}-2-oxoethyl]phosphonic acid

43C

43C
Name:	4-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile
Formula:	C21 H18 N6
SMILES:	N#Cc1ccc(cc1)c3n(cnc3c2ccccc2)CCn4nnc(c4)C
InChi:	InChI=1S/C21H18N6/c1-16-14-27(25-24-16)12-11-26-15-23-20(18-5-3-2-4-6-18)21(26)19-9-7-17(13-22)8-10-19/h2-10,14-15H,11-12H2,1H3
Definition date:	2015-01-25
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	4-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile

43D

43D
Name:	4-{4-(1-methyl-1H-pyrazol-4-yl)-1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H-imidazol-5-yl}benzonitrile
Formula:	C19 H18 N8
SMILES:	N#Cc1ccc(cc1)c3n(cnc3c2cn(nc2)C)CCn4nnc(c4)C
InChi:	InChI=1S/C19H18N8/c1-14-11-27(24-23-14)8-7-26-13-21-18(17-10-22-25(2)12-17)19(26)16-5-3-15(9-20)4-6-16/h3-6,10-13H,7-8H2,1-2H3
Definition date:	2015-01-25
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	4-{4-(1-methyl-1H-pyrazol-4-yl)-1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H-imidazol-5-yl}benzonitrile

43S

43S
Name:	6-(5-bromo-1-benzofuran-7-yl)-9H-purin-2-amine
Formula:	C13 H8 Br N5 O
SMILES:	Brc2cc1c(occ1)c(c2)c4nc(nc3c4ncn3)N
InChi:	InChI=1S/C13H8BrN5O/c14-7-3-6-1-2-20-11(6)8(4-7)9-10-12(17-5-16-10)19-13(15)18-9/h1-5H,(H3,15,16,17,18,19)
Definition date:	2015-02-02
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	6-(5-bromo-1-benzofuran-7-yl)-9H-purin-2-amine

43U

43U
Name:	6-(5-bromo-2-methoxyphenyl)-9H-purin-2-amine
Formula:	C12 H10 Br N5 O
SMILES:	Brc3cc(c2nc(nc1c2ncn1)N)c(OC)cc3
InChi:	InChI=1S/C12H10BrN5O/c1-19-8-3-2-6(13)4-7(8)9-10-11(16-5-15-10)18-12(14)17-9/h2-5H,1H3,(H3,14,15,16,17,18)
Definition date:	2015-02-02
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	6-(5-bromo-2-methoxyphenyl)-9H-purin-2-amine

44X

44X
Name:	6-{(1S)-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}-3-(2-methoxyethoxy)quinoline
Formula:	C24 H22 F N5 O3
SMILES:	Fc4cc(cn1c4nnc1C(c3cc2cc(OCCOC)cnc2cc3)C)c5onc(c5)C
InChi:	InChI=1S/C24H22FN5O3/c1-14-8-22(33-29-14)18-11-20(25)24-28-27-23(30(24)13-18)15(2)16-4-5-21-17(9-16)10-19(12-26-21)32-7-6-31-3/h4-5,8-13,15H,6-7H2,1-3H3/t15-/m0/s1
Definition date:	2015-02-05
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	6-{(1S)-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}-3-(2-methoxyethoxy)quinoline

46G

46G
Name:	6-{(1R)-1-fluoro-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}-3-methoxyquinoline
Formula:	C22 H17 F2 N5 O2
SMILES:	Fc4cc(cn1c4nnc1C(F)(c3cc2cc(OC)cnc2cc3)C)c5onc(c5)C
InChi:	InChI=1S/C22H17F2N5O2/c1-12-6-19(31-28-12)14-9-17(23)20-26-27-21(29(20)11-14)22(2,24)15-4-5-18-13(7-15)8-16(30-3)10-25-18/h4-11H,1-3H3/t22-/m1/s1
Definition date:	2015-02-10
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	6-{(1R)-1-fluoro-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}-3-methoxyquinoline

4C2

4C2
Name:	N-[3,4-dioxo-2-(4-{[4-(trifluoromethyl)benzyl]amino}piperidin-1-yl)cyclobut-1-en-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
Formula:	C22 H23 F3 N4 O5 S
SMILES:	C=2(NS(c1c(noc1C)C)(=O)=O)C(C(=O)C=2N3CCC(CC3)NCc4ccc(cc4)C(F)(F)F)=O
InChi:	InChI=1S/C22H23F3N4O5S/c1-12-21(13(2)34-27-12)35(32,33)28-17-18(20(31)19(17)30)29-9-7-16(8-10-29)26-11-14-3-5-15(6-4-14)22(23,24)25/h3-6,16,26,28H,7-11H2,1-2H3
Definition date:	2015-02-26
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	N-[3,4-dioxo-2-(4-{[4-(trifluoromethyl)benzyl]amino}piperidin-1-yl)cyclobut-1-en-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

4C6

4C6
Name:	3,5-dimethyl-N-{2-[4-(4-methylbenzyl)piperidin-1-yl]-3,4-dioxocyclobut-1-en-1-yl}-1,2-oxazole-4-sulfonamide
Formula:	C22 H25 N3 O5 S
SMILES:	C4(NS(c1c(C)onc1C)(=O)=O)=C(N3CCC(Cc2ccc(cc2)C)CC3)C(=O)C4=O
InChi:	InChI=1S/C22H25N3O5S/c1-13-4-6-16(7-5-13)12-17-8-10-25(11-9-17)19-18(20(26)21(19)27)24-31(28,29)22-14(2)23-30-15(22)3/h4-7,17,24H,8-12H2,1-3H3
Definition date:	2015-02-26
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	3,5-dimethyl-N-{2-[4-(4-methylbenzyl)piperidin-1-yl]-3,4-dioxocyclobut-1-en-1-yl}-1,2-oxazole-4-sulfonamide

4CC

4CC
Name:	N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alanine
Formula:	C25 H25 N7 O3
SMILES:	n2(C)c(CNc1ccc(cc1)/C(N)=N)nc3cc(ccc23)C(N(c4ncccc4)CCC(=O)O)=O
InChi:	InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
Definition date:	2015-02-27
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alanine

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