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2UH

2UH
Name:	N-[3-(propanoylamino)propyl]guanosine 5'-(trihydrogen diphosphate)
Formula:	C16 H26 N6 O12 P2
SMILES:	O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(NCCCNC(=O)CC)NC1=O)C(O)C3O
InChi:	InChI=1S/C16H26N6O12P2/c1-2-9(23)17-4-3-5-18-16-20-13-10(14(26)21-16)19-7-22(13)15-12(25)11(24)8(33-15)6-32-36(30,31)34-35(27,28)29/h7-8,11-12,15,24-25H,2-6H2,1H3,(H,17,23)(H,30,31)(H2,27,28,29)(H2,18,20,21,26)/t8-,11-,12-,15-/m1/s1
Definition date:	2014-05-08
Last modified:	2014-09-05
Release date:	2014-05-28
Identifier:	N-[3-(propanoylamino)propyl]guanosine 5'-(trihydrogen diphosphate)

2UJ

2UJ
Name:	N-[3-(propanoylamino)propyl]guanosine 5'-(tetrahydrogen triphosphate)
Formula:	C16 H27 N6 O15 P3
SMILES:	O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n1cnc2c1NC(=NC2=O)NCCCNC(=O)CC)C(O)C3O
InChi:	InChI=1S/C16H27N6O15P3/c1-2-9(23)17-4-3-5-18-16-20-13-10(14(26)21-16)19-7-22(13)15-12(25)11(24)8(35-15)6-34-39(30,31)37-40(32,33)36-38(27,28)29/h7-8,11-12,15,24-25H,2-6H2,1H3,(H,17,23)(H,30,31)(H,32,33)(H2,27,28,29)(H2,18,20,21,26)/t8-,11-,12-,15-/m1/s1
Definition date:	2014-05-08
Last modified:	2014-09-05
Release date:	2014-05-28
Identifier:	N-[3-(propanoylamino)propyl]guanosine 5'-(tetrahydrogen triphosphate)

2UK

2UK
Name:	5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-N-[3-(propanoylamino)propyl]guanosine
Formula:	C16 H28 N7 O14 P3
SMILES:	O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n1cnc2c1NC(=NC2=O)NCCCNC(=O)CC)C(O)C3O
InChi:	InChI=1S/C16H28N7O14P3/c1-2-9(24)17-4-3-5-18-16-20-13-10(14(27)21-16)19-7-23(13)15-12(26)11(25)8(36-15)6-35-40(33,34)37-39(31,32)22-38(28,29)30/h7-8,11-12,15,25-26H,2-6H2,1H3,(H,17,24)(H,33,34)(H2,18,20,21,27)(H4,22,28,29,30,31,32)/t8-,11-,12-,15-/m1/s1
Definition date:	2014-05-08
Last modified:	2014-09-05
Release date:	2014-05-28
Identifier:	5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-N-[3-(propanoylamino)propyl]guanosine

2UQ

2UQ
Name:	N-benzyl-2-[(Z)-iminomethyl]pyrimidine-5-carboxamide
Formula:	C13 H12 N4 O
SMILES:	O=C(c1cnc(nc1)C=[N@H])NCc2ccccc2
InChi:	InChI=1S/C13H12N4O/c14-6-12-15-8-11(9-16-12)13(18)17-7-10-4-2-1-3-5-10/h1-6,8-9,14H,7H2,(H,17,18)/b14-6+
Definition date:	2014-05-08
Last modified:	2014-09-05
Release date:	2014-09-10
Identifier:	N-benzyl-2-[(E)-iminomethyl]pyrimidine-5-carboxamide

2W1

2W1
Name:	1H-benzimidazol-2-yl(4-{[3-(tetrahydro-2H-pyran-4-yl)pyridin-2-yl]oxy}phenyl)methanone
Formula:	C24 H21 N3 O3
SMILES:	O=C(c2nc1ccccc1n2)c5ccc(Oc3ncccc3C4CCOCC4)cc5
InChi:	InChI=1S/C24H21N3O3/c28-22(23-26-20-5-1-2-6-21(20)27-23)17-7-9-18(10-8-17)30-24-19(4-3-13-25-24)16-11-14-29-15-12-16/h1-10,13,16H,11-12,14-15H2,(H,26,27)
Definition date:	2014-05-09
Last modified:	2014-09-05
Release date:	2014-08-06
Identifier:	1H-benzimidazol-2-yl(4-{[3-(tetrahydro-2H-pyran-4-yl)pyridin-2-yl]oxy}phenyl)methanone

2W4

2W4
Name:	4-[4-(1-benzofuran-5-yl)phenyl]-5-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
Formula:	C25 H24 N4 O3
SMILES:	O=C(N1CCC(C1)CC2=NNC(=O)N2c5ccc(c4cc3c(occ3)cc4)cc5)C6CC6
InChi:	InChI=1S/C25H24N4O3/c30-24(18-1-2-18)28-11-9-16(15-28)13-23-26-27-25(31)29(23)21-6-3-17(4-7-21)19-5-8-22-20(14-19)10-12-32-22/h3-8,10,12,14,16,18H,1-2,9,11,13,15H2,(H,27,31)/t16-/m0/s1
Definition date:	2014-05-09
Last modified:	2014-09-05
Release date:	2014-07-23
Identifier:	4-[4-(1-benzofuran-5-yl)phenyl]-5-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

2XE

2XE
Name:	4-bromobenzenethiol
Formula:	C6 H5 Br S
SMILES:	Brc1ccc(S)cc1
InChi:	InChI=1S/C6H5BrS/c7-5-1-3-6(8)4-2-5/h1-4,8H
Definition date:	2014-04-04
Last modified:	2014-09-05
Release date:	2014-09-10
Identifier:	4-bromobenzenethiol

2XG

2XG
Name:	3,4-difluorobenzenethiol
Formula:	C6 H4 F2 S
SMILES:	Fc1ccc(S)cc1F
InChi:	InChI=1S/C6H4F2S/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
Definition date:	2014-04-04
Last modified:	2014-09-05
Release date:	2014-09-10
Identifier:	3,4-difluorobenzenethiol

2XH

2XH
Name:	naphthalene-1-thiol
Formula:	C10 H8 S
SMILES:	Sc2cccc1ccccc12
InChi:	InChI=1S/C10H8S/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H
Definition date:	2014-04-07
Last modified:	2014-09-05
Release date:	2014-09-10
Identifier:	naphthalene-1-thiol

2XK

2XK
Name:	4-[(4,5-dimethoxy-2-nitrophenyl)acetyl]benzonitrile
Formula:	C17 H14 N2 O5
SMILES:	N#Cc1ccc(cc1)C(=O)Cc2c(cc(OC)c(OC)c2)[N+]([O-])=O
InChi:	InChI=1S/C17H14N2O5/c1-23-16-8-13(14(19(21)22)9-17(16)24-2)7-15(20)12-5-3-11(10-18)4-6-12/h3-6,8-9H,7H2,1-2H3
Definition date:	2014-05-12
Last modified:	2014-09-05
Release date:	2014-07-02
Identifier:	4-[(4,5-dimethoxy-2-nitrophenyl)acetyl]benzonitrile

2XO

2XO
Name:	1H-benzimidazol-2-ylmethanethiol
Formula:	C8 H8 N2 S
SMILES:	n2c1ccccc1nc2CS
InChi:	InChI=1S/C8H8N2S/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-4,11H,5H2,(H,9,10)
Definition date:	2014-04-08
Last modified:	2014-09-05
Release date:	2014-09-10
Identifier:	1H-benzimidazol-2-ylmethanethiol

2XR

2XR
Name:	2-chloro-1-(1H-indol-3-yl)ethanone
Formula:	C10 H8 Cl N O
SMILES:	ClCC(=O)c2c1ccccc1nc2
InChi:	InChI=1S/C10H8ClNO/c11-5-10(13)8-6-12-9-4-2-1-3-7(8)9/h1-4,6,12H,5H2
Definition date:	2014-04-08
Last modified:	2014-09-05
Release date:	2014-09-10
Identifier:	2-chloro-1-(1H-indol-3-yl)ethanone

2YB

2YB
Name:	[(3S)-6-({2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy]biphenyl-3-yl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid
Formula:	C29 H32 O7 S
SMILES:	O=S(=O)(C)CCCOc1cc(c(c(c1)C)c2cccc(c2)COc4ccc3c(OCC3CC(=O)O)c4)C
InChi:	InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1
Definition date:	2014-05-12
Last modified:	2014-09-05
Release date:	2014-07-16
Identifier:	[(3S)-6-({2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy]biphenyl-3-yl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid

10L

10L
Name:	1H-indazol-7-amine
Formula:	C7 H7 N3
SMILES:	n2cc1cccc(c1n2)N
InChi:	InChI=1S/C7H7N3/c8-6-3-1-2-5-4-9-10-7(5)6/h1-4H,8H2,(H,9,10)
Definition date:	2012-08-09
Last modified:	2014-09-05
Release date:	2012-09-28
Identifier:	1H-indazol-7-amine

30K

30K
Name:	(3Z)-5-[(1-ethylpiperidin-4-yl)amino]-3-[(5-methoxy-1H-benzimidazol-2-yl)(phenyl)methylidene]-1,3-dihydro-2H-indol-2-one
Formula:	C30 H31 N5 O2
SMILES:	O=C6C(=C(/c1ccccc1)c3nc2cc(OC)ccc2n3)/c5cc(NC4CCN(CC)CC4)ccc5N6
InChi:	InChI=1S/C30H31N5O2/c1-3-35-15-13-20(14-16-35)31-21-9-11-24-23(17-21)28(30(36)34-24)27(19-7-5-4-6-8-19)29-32-25-12-10-22(37-2)18-26(25)33-29/h4-12,17-18,20,31H,3,13-16H2,1-2H3,(H,32,33)(H,34,36)/b28-27-
Definition date:	2012-05-31
Last modified:	2014-09-05
Identifier:	(3Z)-5-[(1-ethylpiperidin-4-yl)amino]-3-[(5-methoxy-1H-benzimidazol-2-yl)(phenyl)methylidene]-1,3-dihydro-2H-indol-2-one

30Z

30Z
Name:	4-[(2R,3S)-3-[(3,4-DIHYDROXYPHENYL)METHYL]-2-METHYLBUTYL]BENZENE-1,2-DIOL
Formula:	C18 H22 O4
SMILES:	Oc1ccc(cc1O)CC(C)C(C)Cc2ccc(O)c(O)c2
InChi:	InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12-/m0/s1
Definition date:	2011-06-10
Last modified:	2014-09-05
Identifier:	4,4'-[(2S,3S)-2,3-dimethylbutane-1,4-diyl]dibenzene-1,2-diol

L5V

L5V
Name:	2-chloranyl-6-(1H-1,2,4-triazol-3-yl)pyrazine
Formula:	C6 H4 Cl N5
SMILES:	Clc2nc(c1ncnn1)cnc2
InChi:	InChI=1S/C6H4ClN5/c7-5-2-8-1-4(11-5)6-9-3-10-12-6/h1-3H,(H,9,10,12)
Definition date:	2013-10-18
Last modified:	2014-09-05
Release date:	2014-06-18
Identifier:	2-chloro-6-(1H-1,2,4-triazol-3-yl)pyrazine

31F

31F
Name:	4-(4-oxidanylidene-3H-quinazolin-2-yl)benzenesulfonamide
Formula:	C14 H11 N3 O3 S
SMILES:	O=S(=O)(N)c3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3
InChi:	InChI=1S/C14H11N3O3S/c15-21(19,20)10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8H,(H2,15,19,20)(H,16,17,18)
Definition date:	2013-06-24
Last modified:	2014-09-05
Release date:	2013-10-30
Identifier:	4-(4-oxo-3,4-dihydroquinazolin-2-yl)benzenesulfonamide

31J

31J
Name:	7-hydroxy-6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4,8-dimethyl-2H-chromen-2-one
Formula:	C17 H22 O6
SMILES:	O=C2Oc1c(c(O)c(OC)cc1C(=C2CCOCCOC)C)C
InChi:	InChI=1S/C17H22O6/c1-10-12(5-6-22-8-7-20-3)17(19)23-16-11(2)15(18)14(21-4)9-13(10)16/h9,18H,5-8H2,1-4H3
Definition date:	2014-05-19
Last modified:	2014-09-05
Release date:	2014-09-03
Identifier:	7-hydroxy-6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4,8-dimethyl-2H-chromen-2-one

L61

L61
Name:	2-methylpropyl N-[(1R)-3-oxidanylidene-1-phenyl-propyl]carbamate
Formula:	C14 H19 N O3
SMILES:	O=C(OCC(C)C)NC(c1ccccc1)CC=O
InChi:	InChI=1S/C14H19NO3/c1-11(2)10-18-14(17)15-13(8-9-16)12-6-4-3-5-7-12/h3-7,9,11,13H,8,10H2,1-2H3,(H,15,17)/t13-/m1/s1
Definition date:	2013-02-11
Last modified:	2014-09-05
Release date:	2013-05-22
Identifier:	2-methylpropyl [(1R)-3-oxo-1-phenylpropyl]carbamate

L62

L62
Name:	cyclopentyl N-[(1R)-3-oxidanylidene-1-phenyl-propyl]carbamate
Formula:	C15 H19 N O3
SMILES:	O=C(OC1CCCC1)NC(c2ccccc2)CC=O
InChi:	InChI=1S/C15H19NO3/c17-11-10-14(12-6-2-1-3-7-12)16-15(18)19-13-8-4-5-9-13/h1-3,6-7,11,13-14H,4-5,8-10H2,(H,16,18)/t14-/m1/s1
Definition date:	2013-02-11
Last modified:	2014-09-05
Release date:	2013-05-22
Identifier:	cyclopentyl [(1R)-3-oxo-1-phenylpropyl]carbamate

31K

31K
Name:	2-methoxy-6-methyl-4-(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)phenol
Formula:	C17 H19 N O3
SMILES:	Oc3c(cc(c2ccc1c(OCCN1C)c2)cc3OC)C
InChi:	InChI=1S/C17H19NO3/c1-11-8-13(10-16(20-3)17(11)19)12-4-5-14-15(9-12)21-7-6-18(14)2/h4-5,8-10,19H,6-7H2,1-3H3
Definition date:	2014-05-19
Last modified:	2014-09-05
Release date:	2014-09-03
Identifier:	2-methoxy-6-methyl-4-(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)phenol

31L

31L
Name:	3-methoxy-5-methyl-4'-(morpholin-4-yl)biphenyl-4-ol
Formula:	C18 H21 N O3
SMILES:	Oc1c(cc(cc1OC)c3ccc(N2CCOCC2)cc3)C
InChi:	InChI=1S/C18H21NO3/c1-13-11-15(12-17(21-2)18(13)20)14-3-5-16(6-4-14)19-7-9-22-10-8-19/h3-6,11-12,20H,7-10H2,1-2H3
Definition date:	2014-05-19
Last modified:	2014-09-05
Release date:	2014-09-03
Identifier:	3-methoxy-5-methyl-4'-(morpholin-4-yl)biphenyl-4-ol

31N

31N
Name:	6-[({(1r,4S)-1-[(1S)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]oct-4-yl}amino)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
Formula:	C26 H28 F N5 O5
SMILES:	Fc2cnc1c(nc(OC)cc1)c2CC(O)C56OCC(NCc4nc3c(OCC(=O)N3)cc4)(CC5)CC6
InChi:	InChI=1S/C26H28FN5O5/c1-35-22-5-3-18-23(32-22)16(17(27)12-28-18)10-20(33)26-8-6-25(7-9-26,14-37-26)29-11-15-2-4-19-24(30-15)31-21(34)13-36-19/h2-5,12,20,29,33H,6-11,13-14H2,1H3,(H,30,31,34)/t20-,25-,26-/m0/s1
Definition date:	2014-05-20
Last modified:	2014-09-05
Release date:	2014-06-18
Identifier:	6-[({(1r,4S)-1-[(1S)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]oct-4-yl}amino)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

L6C

L6C
Name:	phenyl N-[(1R)-3-oxidanylidene-1-phenyl-propyl]carbamate
Formula:	C16 H15 N O3
SMILES:	O=C(Oc1ccccc1)NC(c2ccccc2)CC=O
InChi:	InChI=1S/C16H15NO3/c18-12-11-15(13-7-3-1-4-8-13)17-16(19)20-14-9-5-2-6-10-14/h1-10,12,15H,11H2,(H,17,19)/t15-/m1/s1
Definition date:	2013-02-11
Last modified:	2014-09-05
Release date:	2013-05-22
Identifier:	phenyl [(1R)-3-oxo-1-phenylpropyl]carbamate

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