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N4C

N4C
Name:	N-(trans-4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-4-carboxamide
Formula:	C26 H29 N7 O3
SMILES:	O=C(c3cc(Oc1ccc(C(=[N@H])N)cc1)nc(Oc2ccc(C(=[N@H])N)cc2)c3)NC4CCC(N)CC4
InChi:	InChI=1S/C26H29N7O3/c27-18-5-7-19(8-6-18)32-26(34)17-13-22(35-20-9-1-15(2-10-20)24(28)29)33-23(14-17)36-21-11-3-16(4-12-21)25(30)31/h1-4,9-14,18-19H,5-8,27H2,(H3,28,29)(H3,30,31)(H,32,34)/t18-,19-
Definition date:	2013-09-06
Last modified:	2014-02-21
Release date:	2014-02-26
Identifier:	N-(trans-4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-4-carboxamide

SH2

SH2
Name:	(R)-N-(3-((2-(benzo[d][1,3]dioxol-5-yl)ethyl)amino)-3-oxopropyl)-2,4-dihydroxy-3,3-dimethylbutanamide
Formula:	C18 H26 N2 O6
SMILES:	O=C(NCCC(=O)NCCc1ccc2OCOc2c1)C(O)C(C)(C)CO
InChi:	InChI=1S/C18H26N2O6/c1-18(2,10-21)16(23)17(24)20-8-6-15(22)19-7-5-12-3-4-13-14(9-12)26-11-25-13/h3-4,9,16,21,23H,5-8,10-11H2,1-2H3,(H,19,22)(H,20,24)/t16-/m0/s1
Definition date:	2013-11-14
Last modified:	2014-02-21
Release date:	2014-02-26
Identifier:	(2R)-N-(3-{[2-(1,3-benzodioxol-5-yl)ethyl]amino}-3-oxopropyl)-2,4-dihydroxy-3,3-dimethylbutanamide

0Y0

0Y0
Name:	5'-{[(3S)-3-amino-3-carboxypropyl]amino}-5'-deoxyadenosine
Formula:	C14 H21 N7 O5
SMILES:	O=C(O)C(N)CCNCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:	InChI=1S/C14H21N7O5/c15-6(14(24)25)1-2-17-3-7-9(22)10(23)13(26-7)21-5-20-8-11(16)18-4-19-12(8)21/h4-7,9-10,13,17,22-23H,1-3,15H2,(H,24,25)(H2,16,18,19)/t6-,7+,9+,10+,13+/m0/s1
Definition date:	2012-09-07
Last modified:	2014-02-21
Release date:	2014-02-26
Identifier:	5'-{[(3S)-3-amino-3-carboxypropyl]amino}-5'-deoxyadenosine

0Y1

0Y1
Name:	5'-{[(3S)-3-amino-3-carboxypropyl][2-(1H-indol-3-yl)ethyl]amino}-5'-deoxyadenosine
Formula:	C24 H30 N8 O5
SMILES:	O=C(O)C(N)CCN(CCc2c1ccccc1nc2)CC5OC(n4cnc3c(ncnc34)N)C(O)C5O
InChi:	InChI=1S/C24H30N8O5/c25-15(24(35)36)6-8-31(7-5-13-9-27-16-4-2-1-3-14(13)16)10-17-19(33)20(34)23(37-17)32-12-30-18-21(26)28-11-29-22(18)32/h1-4,9,11-12,15,17,19-20,23,27,33-34H,5-8,10,25H2,(H,35,36)(H2,26,28,29)/t15-,17+,19+,20+,23+/m0/s1
Definition date:	2012-09-07
Last modified:	2014-02-21
Release date:	2014-02-26
Identifier:	5'-{[(3S)-3-amino-3-carboxypropyl][2-(1H-indol-3-yl)ethyl]amino}-5'-deoxyadenosine

0Y2

0Y2
Name:	5'-{[(3S)-3-amino-3-carboxypropyl][2-(1-benzothiophen-3-yl)ethyl]amino}-5'-deoxyadenosine
Formula:	C24 H29 N7 O5 S
SMILES:	O=C(O)C(N)CCN(CC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)CCc4c5ccccc5sc4
InChi:	InChI=1S/C24H29N7O5S/c25-15(24(34)35)6-8-30(7-5-13-10-37-17-4-2-1-3-14(13)17)9-16-19(32)20(33)23(36-16)31-12-29-18-21(26)27-11-28-22(18)31/h1-4,10-12,15-16,19-20,23,32-33H,5-9,25H2,(H,34,35)(H2,26,27,28)/t15-,16+,19+,20+,23+/m0/s1
Definition date:	2012-09-07
Last modified:	2014-02-21
Release date:	2014-02-26
Identifier:	5'-{[(3S)-3-amino-3-carboxypropyl][2-(1-benzothiophen-3-yl)ethyl]amino}-5'-deoxyadenosine

1DK

1DK
Name:	{4-[(5R)-3-hydroxy-2-oxo-4-(thiophen-2-ylcarbonyl)-5-(2,4,5-trimethylphenyl)-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid
Formula:	C26 H23 N O5 S
SMILES:	O=C(C2=C(O)C(=O)N(c1ccc(cc1)CC(=O)O)C2c3cc(c(cc3C)C)C)c4sccc4
InChi:	InChI=1S/C26H23NO5S/c1-14-11-16(3)19(12-15(14)2)23-22(24(30)20-5-4-10-33-20)25(31)26(32)27(23)18-8-6-17(7-9-18)13-21(28)29/h4-12,23,31H,13H2,1-3H3,(H,28,29)/t23-/m1/s1
Definition date:	2012-12-11
Last modified:	2014-02-21
Release date:	2014-02-26
Identifier:	{4-[(5R)-3-hydroxy-2-oxo-4-(thiophen-2-ylcarbonyl)-5-(2,4,5-trimethylphenyl)-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid

1VV

1VV
Name:	(1S,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid
Formula:	C26 H26 N2 O5
SMILES:	O=C(O)C5CCCCC5C(=O)N2C(c1c(cccc1)CC2)CN4C(=O)c3ccccc3C4=O
InChi:	InChI=1S/C26H26N2O5/c29-23(20-11-5-6-12-21(20)26(32)33)27-14-13-16-7-1-2-8-17(16)22(27)15-28-24(30)18-9-3-4-10-19(18)25(28)31/h1-4,7-10,20-22H,5-6,11-15H2,(H,32,33)/t20-,21+,22-/m1/s1
Definition date:	2013-06-24
Last modified:	2014-02-21
Release date:	2014-02-19
Identifier:	(1S,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid

1XM

1XM
Name:	4-amino-1,7-dihydro-6H-pyrazolo[3,4-d]pyrimidine-6-thione
Formula:	C5 H5 N5 S
SMILES:	S=C1N=C(c2c(N1)nnc2)N
InChi:	InChI=1S/C5H5N5S/c6-3-2-1-7-10-4(2)9-5(11)8-3/h1H,(H4,6,7,8,9,10,11)
Definition date:	2013-07-29
Last modified:	2014-02-21
Release date:	2014-02-26
Identifier:	4-amino-1,7-dihydro-6H-pyrazolo[3,4-d]pyrimidine-6-thione

1XN

1XN
Name:	2H-isoindole-1,3-diamine
Formula:	C8 H9 N3
SMILES:	c1cccc2c1c(N)nc2N
InChi:	InChI=1S/C8H9N3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,11H,9-10H2
Definition date:	2013-07-29
Last modified:	2014-02-21
Release date:	2014-02-26
Identifier:	2H-isoindole-1,3-diamine

MMF

MMF
Name:	dTDP-3-N-methylamino-3,6-dideoxygalactose
Formula:	C17 H29 N3 O14 P2
SMILES:	O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC3OC(C(O)C(NC)C3O)C)O)O)C
InChi:	InChI=1S/C17H29N3O14P2/c1-7-5-20(17(25)19-15(7)24)11-4-9(21)10(32-11)6-30-35(26,27)34-36(28,29)33-16-14(23)12(18-3)13(22)8(2)31-16/h5,8-14,16,18,21-23H,4,6H2,1-3H3,(H,26,27)(H,28,29)(H,19,24,25)/t8-,9+,10-,11-,12+,13+,14-,16-/m1/s1
Definition date:	2014-02-17
Last modified:	2014-02-21
Release date:	2014-02-26
Identifier:	(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-(methylamino)tetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)

9ZE

9ZE
Name:	1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
Formula:	C10 H10 O3
SMILES:	O=C(c1ccc2OCCOc2c1)C
InChi:	InChI=1S/C10H10O3/c1-7(11)8-2-3-9-10(6-8)13-5-4-12-9/h2-3,6H,4-5H2,1H3
Definition date:	2013-07-31
Last modified:	2014-02-21
Release date:	2014-02-26
Identifier:	1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

3OM

3OM
Name:	(3S)-1-octen-3-ol
Formula:	C8 H16 O
SMILES:	OC(/C=C)CCCCC
InChi:	InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m1/s1
Definition date:	2014-02-19
Last modified:	2014-02-21
Release date:	2014-02-26
Identifier:	(3S)-oct-1-en-3-ol

6H6

6H6
Name:	3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanoic acid
Formula:	C10 H9 N O4
SMILES:	[O-]C(=O)CCN1c2ccccc2OC1=O
InChi:	InChI=1S/C10H9NO4/c12-9(13)5-6-11-7-3-1-2-4-8(7)15-10(11)14/h1-4H,5-6H2,(H,12,13)/p-1
Definition date:	2013-02-07
Last modified:	2014-02-21
Release date:	2014-02-26
Identifier:	3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanoate

4ZE

4ZE
Name:	4-amino-2-methylphenol
Formula:	C7 H9 N O
SMILES:	Oc1ccc(N)cc1C
InChi:	InChI=1S/C7H9NO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,8H2,1H3
Definition date:	2013-07-30
Last modified:	2014-02-21
Release date:	2014-02-26
Identifier:	4-amino-2-methylphenol

22H

22H
Name:	2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-6-O-phosphono-D-glucitol
Formula:	C11 H22 N O11 P
SMILES:	O=P(OCC(O)C(O)C(OC(C(=O)O)C)C(NC(=O)C)CO)(O)O
InChi:	InChI=1S/C11H22NO11P/c1-5(11(17)18)23-10(7(3-13)12-6(2)14)9(16)8(15)4-22-24(19,20)21/h5,7-10,13,15-16H,3-4H2,1-2H3,(H,12,14)(H,17,18)(H2,19,20,21)/t5-,7+,8-,9-,10-/m1/s1
Definition date:	2013-08-23
Last modified:	2014-02-21
Release date:	2014-02-26
Identifier:	2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-6-O-phosphono-D-glucitol

8ZE

8ZE
Name:	2,3-dihydro-1,4-benzodioxin-6-ylmethanol
Formula:	C9 H10 O3
SMILES:	O1c2c(OCC1)cc(cc2)CO
InChi:	InChI=1S/C9H10O3/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5,10H,3-4,6H2
Definition date:	2013-07-31
Last modified:	2014-02-21
Release date:	2014-02-26
Identifier:	2,3-dihydro-1,4-benzodioxin-6-ylmethanol

F4D

F4D
Name:	4,4'-[(3-{[(4-fluorophenyl)sulfonyl]amino}pyridine-2,6-diyl)bis(oxy)]dibenzenecarboximidamide
Formula:	C25 H21 F N6 O4 S
SMILES:	Fc1ccc(cc1)S(=O)(=O)Nc4ccc(Oc2ccc(C(=[N@H])N)cc2)nc4Oc3ccc(C(=[N@H])N)cc3
InChi:	InChI=1S/C25H21FN6O4S/c26-17-5-11-20(12-6-17)37(33,34)32-21-13-14-22(35-18-7-1-15(2-8-18)23(27)28)31-25(21)36-19-9-3-16(4-10-19)24(29)30/h1-14,32H,(H3,27,28)(H3,29,30)
Definition date:	2013-09-08
Last modified:	2014-02-21
Release date:	2014-02-26
Identifier:	4,4'-[(3-{[(4-fluorophenyl)sulfonyl]amino}pyridine-2,6-diyl)bis(oxy)]dibenzenecarboximidamide

JDB

JDB
Name:	5-[2-(7-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:	C18 H16 N2 O5
SMILES:	O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2cc(OC)ccc2cc3
InChi:	InChI=1S/C18H16N2O5/c1-25-13-6-5-11-4-2-10(8-12(11)9-13)3-7-14-15(17(22)23)19-18(24)20-16(14)21/h2,4-6,8-9H,3,7H2,1H3,(H,22,23)(H2,19,20,21,24)
Definition date:	2013-02-27
Last modified:	2014-02-21
Release date:	2014-02-26
Identifier:	5-[2-(7-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

JDM

JDM
Name:	5-{2-[2-(hydroxymethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:	C14 H14 N2 O5
SMILES:	O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccccc2CO
InChi:	InChI=1S/C14H14N2O5/c17-7-9-4-2-1-3-8(9)5-6-10-11(13(19)20)15-14(21)16-12(10)18/h1-4,17H,5-7H2,(H,19,20)(H2,15,16,18,21)
Definition date:	2013-02-27
Last modified:	2014-02-21
Release date:	2014-02-26
Identifier:	5-{2-[2-(hydroxymethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

P5F

P5F
Name:	N-propargylglycine-modified flavin adenine dinucleotide
Formula:	C32 H40 N10 O17 P2
SMILES:	Cc1cc2c(cc1C)n(C=CC=NCC(O)=O)c3C(=O)NC(=O)Nc3n2C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56
InChi:	InChI=1S/C32H40N10O17P2/c1-14-6-16-17(7-15(14)2)41(29-23(30(50)39-32(51)38-29)40(16)5-3-4-34-8-21(45)46)9-18(43)24(47)19(44)10-56-60(52,53)59-61(54,55)57-11-20-25(48)26(49)31(58-20)42-13-37-22-27(33)35-12-36-28(22)42/h3-7,12-13,18-20,24-26,31,43-44,47-49H,8-11H2,1-2H3,(H,45,46)(H,52,53)(H,54,55)(H2,33,35,36)(H2,38,39,50,51)/b5-3+,34-4?/t18-,19+,20+,24-,25+,26+,31+/m0/s1
Definition date:	2013-11-25
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	2-[3-[10-[(2S,3S,4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2,3,4-tris(oxidanyl)pentyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1H-benzo[g]pteridin-5-yl]prop-2-enylideneamino]ethanoic acid

RBN

RBN
Name:	Benzeneruthenium(II) chloride
Formula:	C6 H6 Cl2 Ru
SMILES:	Cl[Ru]65432(Cl)C=1C6=C5C4=C3C=12
InChi:	InChI=1S/C6H6.2ClH.Ru/c1-2-4-6-5-3-1
Definition date:	2013-02-19
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	(eta~6~-benzene)(dichloro)ruthenium

2SW

2SW
Name:	[(3R,5R,6S)-1-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
Formula:	C28 H35 Cl2 N O5 S
SMILES:	O=C(O)CC3(C(=O)N(C(CS(=O)(=O)C(C)(C)C)CC)C(c1ccc(Cl)cc1)C(c2cccc(Cl)c2)C3)C
InChi:	InChI=1S/C28H35Cl2NO5S/c1-6-22(17-37(35,36)27(2,3)4)31-25(18-10-12-20(29)13-11-18)23(19-8-7-9-21(30)14-19)15-28(5,26(31)34)16-24(32)33/h7-14,22-23,25H,6,15-17H2,1-5H3,(H,32,33)/t22-,23+,25+,28+/m0/s1
Definition date:	2014-01-25
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	[(3R,5R,6S)-1-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid

2ZM

2ZM
Name:	5-nitro-1H-benzimidazole
Formula:	C7 H5 N3 O2
SMILES:	[O-][N+](=O)c1cc2ncnc2cc1
InChi:	InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)
Definition date:	2013-09-20
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	5-nitro-1H-benzimidazole

1DC

1DC
Name:	3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin-4-yl)ethyl]propanamide
Formula:	C18 H18 N4 O2
SMILES:	O=C(NC(c1ccncc1)C)CCC3=Nc2c(cccc2)C(=O)N3
InChi:	InChI=1S/C18H18N4O2/c1-12(13-8-10-19-11-9-13)20-17(23)7-6-16-21-15-5-3-2-4-14(15)18(24)22-16/h2-5,8-12H,6-7H2,1H3,(H,20,23)(H,21,22,24)/t12-/m0/s1
Definition date:	2013-06-17
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin-4-yl)ethyl]propanamide

1DN

1DN
Name:	7-[5,6-dimethoxy-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine
Formula:	C20 H17 N7 O2 S
SMILES:	n1ccsc1c2nc5c(n2c4cc3nc(nc(N)c3cc4)N)cc(OC)c(OC)c5
InChi:	InChI=1S/C20H17N7O2S/c1-28-15-8-13-14(9-16(15)29-2)27(18(24-13)19-23-5-6-30-19)10-3-4-11-12(7-10)25-20(22)26-17(11)21/h3-9H,1-2H3,(H4,21,22,25,26)
Definition date:	2013-07-30
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	7-[5,6-dimethoxy-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine

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