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F55

F55
Name:	N-{[(4-chlorophenyl)carbonyl]carbamoyl}-beta-D-glucopyranosylamine
Formula:	C14 H17 Cl N2 O7
SMILES:	O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c2ccc(Cl)cc2
InChi:	InChI=1S/C14H17ClN2O7/c15-7-3-1-6(2-4-7)12(22)16-14(23)17-13-11(21)10(20)9(19)8(5-18)24-13/h1-4,8-11,13,18-21H,5H2,(H2,16,17,22,23)/t8-,9-,10+,11-,13-/m1/s1
Synonyms:	N-{[(4-chlorophenyl)carbonyl]carbamoyl}-beta-D-glucosylamine
Definition date:	2008-02-12
Last modified:	2020-07-17
Identifier:	N-{[(4-chlorophenyl)carbonyl]carbamoyl}-beta-D-glucopyranosylamine

F58

F58
Name:	N-[(cyclohexylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine
Formula:	C14 H24 N2 O7
SMILES:	O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)C2CCCCC2
InChi:	InChI=1S/C14H24N2O7/c17-6-8-9(18)10(19)11(20)13(23-8)16-14(22)15-12(21)7-4-2-1-3-5-7/h7-11,13,17-20H,1-6H2,(H2,15,16,21,22)/t8-,9-,10+,11-,13-/m1/s1
Synonyms:	N-[(cyclohexylcarbonyl)carbamoyl]-beta-D-glucosylamine
Definition date:	2012-11-22
Last modified:	2020-07-17
Release date:	2013-12-11
Identifier:	N-[(cyclohexylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine

F6P

F6P
Name:	6-O-phosphono-beta-D-fructofuranose
Formula:	C6 H13 O9 P
SMILES:	O=P(O)(O)OCC1OC(O)(CO)C(O)C1O
InChi:	InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1
Synonyms:	FRUCTOSE-6-PHOSPHATE
Definition date:	1999-07-08
Last modified:	2020-07-17
Identifier:	6-O-phosphono-beta-D-fructofuranose

FBP

FBP
Name:	1,6-di-O-phosphono-beta-D-fructofuranose
Formula:	C6 H14 O12 P2
SMILES:	O=P(O)(O)OCC1OC(O)(COP(=O)(O)O)C(O)C1O
InChi:	InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1
Synonyms:	BETA-FRUCTOSE-1,6-DIPHOSPHATE
Definition date:	1999-07-08
Last modified:	2020-07-17
Identifier:	1,6-di-O-phosphono-beta-D-fructofuranose

FCA

FCA
Name:	alpha-D-fucopyranose
Formula:	C6 H12 O5
SMILES:	OC1C(O)C(OC(O)C1O)C
InChi:	InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m1/s1
Synonyms:	alpha-D-fucose
Definition date:	1999-07-08
Last modified:	2020-07-17
Identifier:	6-deoxy-alpha-D-galactopyranose

FCB

FCB
Name:	beta-D-fucopyranose
Formula:	C6 H12 O5
SMILES:	OC1C(O)C(OC(O)C1O)C
InChi:	InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m1/s1
Synonyms:	beta-D-fucose
Definition date:	1999-07-08
Last modified:	2020-07-17
Identifier:	6-deoxy-beta-D-galactopyranose

FDP

FDP
Name:	2,6-di-O-phosphono-beta-D-fructofuranose
Formula:	C6 H14 O12 P2
SMILES:	O=P(OC1(OC(C(O)C1O)COP(=O)(O)O)CO)(O)O
InChi:	InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1
Synonyms:	FRUCTOSE-2,6-DIPHOSPHATE
Definition date:	1999-07-08
Last modified:	2020-07-17
Identifier:	2,6-di-O-phosphono-beta-D-fructofuranose

FDQ

FDQ
Name:	2,5-anhydro-1-deoxy-1-phosphono-6-O-phosphono-D-glucitol
Formula:	C6 H14 O10 P2
SMILES:	O=P(OCC1OC(C(O)C1O)CP(=O)(O)O)(O)O
InChi:	InChI=1S/C6H14O10P2/c7-5-3(1-15-18(12,13)14)16-4(6(5)8)2-17(9,10)11/h3-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-,6-/m1/s1
Synonyms:	D-GLUCO-2,5-ANHYDRO-1-DEOXY-1-PHOSPHONOHEXITOL-6-PHOSPHATE
Definition date:	2000-04-06
Last modified:	2020-07-17
Identifier:	2,5-anhydro-1-deoxy-1-phosphono-6-O-phosphono-D-glucitol

POG

POG
Name:	(20S)-2,5,8,11,14,17-HEXAMETHYL-3,6,9,12,15,18-HEXAOXAHENICOSANE-1,20-DIOL
Formula:	C21 H44 O8
SMILES:	O(CC(O)C)C(COC(C)COC(C)COC(C)COC(C)COC(C)CO)C
InChi:	InChI=1S/C21H44O8/c1-15(23)9-24-17(3)11-26-19(5)13-28-21(7)14-29-20(6)12-27-18(4)10-25-16(2)8-22/h15-23H,8-14H2,1-7H3/t15-,16?,17?,18?,19?,20?,21?/m1/s1
Synonyms:	POLYPROPYLENE GLYCOL
Definition date:	2004-09-01
Last modified:	2020-05-27
Identifier:	(20R)-2,5,8,11,14,17-hexamethyl-3,6,9,12,15,18-hexaoxahenicosane-1,20-diol

O9M

O9M
Name:	2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(pyrimidin-2-yl)benzohydrazide
Formula:	C18 H15 F N4 O3 S
SMILES:	c3ccnc(c2cc(C(=O)NNS(c1ccccc1)(=O)=O)c(c(C)c2)F)n3
InChi:	InChI=1S/C18H15FN4O3S/c1-12-10-13(17-20-8-5-9-21-17)11-15(16(12)19)18(24)22-23-27(25,26)14-6-3-2-4-7-14/h2-11,23H,1H3,(H,22,24)
Definition date:	2019-06-19
Last modified:	2020-03-27
Release date:	2020-04-01
Identifier:	2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(pyrimidin-2-yl)benzohydrazide

N67

N67
Name:	N-methyl-5-({[(5-methyl-1,2-oxazol-3-yl)carbamoyl]amino}methyl)thiophene-2-sulfonamide
Formula:	C11 H14 N4 O4 S2
SMILES:	N(Cc1sc(S(NC)(=O)=O)cc1)C(Nc2noc(c2)C)=O
InChi:	InChI=1S/C11H14N4O4S2/c1-7-5-9(15-19-7)14-11(16)13-6-8-3-4-10(20-8)21(17,18)12-2/h3-5,12H,6H2,1-2H3,(H2,13,14,15,16)
Definition date:	2019-05-03
Last modified:	2019-12-13
Release date:	2019-12-18
Identifier:	N-methyl-5-({[(5-methyl-1,2-oxazol-3-yl)carbamoyl]amino}methyl)thiophene-2-sulfonamide

AH6

AH6
Name:	6-ethoxy-7-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
Formula:	C13 H17 N O3
SMILES:	c2c1CN(CCc1cc(c2OC)OCC)C=O
InChi:	InChI=1S/C13H17NO3/c1-3-17-13-6-10-4-5-14(9-15)8-11(10)7-12(13)16-2/h6-7,9H,3-5,8H2,1-2H3
Definition date:	2018-11-01
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	6-ethoxy-7-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde

O84

O84
Name:	[(2~{R},4~{a}~{R},6~{R},7~{a}~{R})-6-[2,4-bis(oxidanylidene)-5-[(~{E})-3-phosphonoprop-1-enyl]pyrimidin-1-yl]-2-phenyl-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid
Formula:	C19 H22 N2 O11 P2
SMILES:	O[P](O)(=O)CC=CC1=CN([CH]2C[CH]3O[C](OC[CH]3O2)(c4ccccc4)[P](O)(O)=O)C(=O)NC1=O
InChi:	InChI=1S/C19H22N2O11P2/c22-17-12(5-4-8-33(24,25)26)10-21(18(23)20-17)16-9-14-15(31-16)11-30-19(32-14,34(27,28)29)13-6-2-1-3-7-13/h1-7,10,14-16H,8-9,11H2,(H,20,22,23)(H2,24,25,26)(H2,27,28,29)/b5-4+/t14-,15-,16-,19-/m1/s1
Definition date:	2018-03-23
Last modified:	2018-07-06
Release date:	2018-07-11
Identifier:	[(2~{R},4~{a}~{R},6~{R},7~{a}~{R})-6-[2,4-bis(oxidanylidene)-5-[(~{E})-3-phosphonoprop-1-enyl]pyrimidin-1-yl]-2-phenyl-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid

F52

F52
Name:	2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
Formula:	C8 H5 Cl3 O3
SMILES:	OC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChi:	InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)
Definition date:	2018-06-01
Last modified:	2018-07-06
Release date:	2018-07-11
Identifier:	2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid

945

945
Name:	[(1~{R},2~{R},3~{R},4~{S},5~{R})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl] hydrogen sulfate
Formula:	C7 H14 O9 S
SMILES:	OC[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O[S](O)(=O)=O
InChi:	InChI=1S/C7H14O9S/c8-1-2-3(9)4(10)5(11)6(12)7(2)16-17(13,14)15/h2-12H,1H2,(H,13,14,15)/t2-,3-,4+,5-,6+,7-/m1/s1
Definition date:	2017-04-17
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	[(1~{R},2~{R},3~{R},4~{S},5~{R})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl] hydrogen sulfate

8SK

8SK
Name:	benzo[a]pyren-3-ol
Formula:	C20 H12 O
SMILES:	Oc1ccc2ccc3c4ccccc4cc5ccc1c2c35
InChi:	InChI=1S/C20H12O/c21-18-10-7-12-5-8-16-15-4-2-1-3-13(15)11-14-6-9-17(18)19(12)20(14)16/h1-11,21H
Definition date:	2017-03-02
Last modified:	2017-06-23
Release date:	2017-06-28
Identifier:	benzo[a]pyren-3-ol

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

1JO

1JO
Name:	D-gamma-glutamyl-S-(4-phenylbutyl)-L-cysteinylglycine
Formula:	C20 H29 N3 O6 S
SMILES:	O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSCCCCc1ccccc1
InChi:	InChI=1S/C20H29N3O6S/c21-15(20(28)29)9-10-17(24)23-16(19(27)22-12-18(25)26)13-30-11-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,15-16H,4-5,8-13,21H2,(H,22,27)(H,23,24)(H,25,26)(H,28,29)/t15-,16+/m1/s1
Definition date:	2013-02-19
Last modified:	2013-12-27
Release date:	2014-01-01
Identifier:	D-gamma-glutamyl-S-(4-phenylbutyl)-L-cysteinylglycine

PDB

PDB
Name:	1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:	C15 H12 Cl F3 N4 O
SMILES:	FC(F)(F)C(C)CC1=NC(=O)c2c(N1)n(nc2)c3ccccc3Cl
InChi:	InChI=1S/C15H12ClF3N4O/c1-8(15(17,18)19)6-12-21-13-9(14(24)22-12)7-20-23(13)11-5-3-2-4-10(11)16/h2-5,7-8H,6H2,1H3,(H,21,22,24)/t8-/m1/s1
Definition date:	2009-10-08
Last modified:	2013-11-05
Identifier:	1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

BUG

BUG
Name:	3-methyl-L-valine
Formula:	C6 H13 N O2
SMILES:	O=C(O)C(N)C(C)(C)C
InChi:	InChI=1S/C6H13NO2/c1-6(2,3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t4-/m1/s1
Definition date:	1999-10-15
Last modified:	2013-08-05
Identifier:	3-methyl-L-valine

1X1
Name:	3,4-dihydroisoquinoline-2(1H)-carboxylic acid
Formula:	C10 H11 N O2
SMILES:	O=C(O)N2Cc1c(cccc1)CC2
InChi:	InChI=1S/C10H11NO2/c12-10(13)11-6-5-8-3-1-2-4-9(8)7-11/h1-4H,5-7H2,(H,12,13)
Definition date:	2013-07-22
Last modified:	2013-08-02
Release date:	2013-08-07
Identifier:	3,4-dihydroisoquinoline-2(1H)-carboxylic acid

0F4

0F4
Name:	1-(3-{[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indol-6-yl]amino}phenyl)-3-[3-(trifluoromethyl)phenyl]urea
Formula:	C27 H20 F3 N5 O2
SMILES:	FC(F)(F)c1cc(ccc1)NC(=O)Nc2cccc(c2)Nc3ccc4c(c3)NC(=O)C/4=C/c5cccn5
InChi:	InChI=1S/C27H20F3N5O2/c28-27(29,30)16-4-1-5-18(12-16)33-26(37)34-20-7-2-6-19(13-20)32-21-9-10-22-23(14-17-8-3-11-31-17)25(36)35-24(22)15-21/h1-15,31-32H,(H,35,36)(H2,33,34,37)/b23-14-
Definition date:	2012-01-03
Last modified:	2012-02-03
Identifier:	1-(3-{[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indol-6-yl]amino}phenyl)-3-[3-(trifluoromethyl)phenyl]urea

CUK

CUK
Name:	[4Cu:2S] cluster
Formula:	Cu4 S2
SMILES:	[Cu][S]1([Cu])[Cu]S[Cu]1
InChi:	InChI=1S/4Cu.2S
Definition date:	2011-06-17
Last modified:	2011-08-05
Identifier:	(1-cuprio-1$l^{4},3-dithia-2$l^{2},4$l^{2}-dicupracyclobut-1-yl)copper

S30

S30
Name:	2-{[4-amino-3-(3-hydroxyprop-1-yn-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one
Formula:	C25 H21 N7 O2
SMILES:	O=C2N(c1ccccc1C)C(=Nc3cccc(c23)C)Cn5nc(C#CCO)c4c(ncnc45)N
InChi:	InChI=1S/C25H21N7O2/c1-15-7-3-4-11-19(15)32-20(29-17-9-5-8-16(2)21(17)25(32)34)13-31-24-22(23(26)27-14-28-24)18(30-31)10-6-12-33/h3-5,7-9,11,14,33H,12-13H2,1-2H3,(H2,26,27,28)
Definition date:	2009-11-09
Last modified:	2011-06-04
Identifier:	2-{[4-amino-3-(3-hydroxyprop-1-yn-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one

35B

35B
Name:	4-bromo-3-(carboxymethoxy)-5-{3-[cyclohexyl(methylcarbamoyl)amino]phenyl}thiophene-2-carboxylic acid
Formula:	C21 H23 Br N2 O6 S
SMILES:	O=C(NC)N(c1cccc(c1)c2sc(c(OCC(=O)O)c2Br)C(=O)O)C3CCCCC3
InChi:	InChI=1S/C21H23BrN2O6S/c1-23-21(29)24(13-7-3-2-4-8-13)14-9-5-6-12(10-14)18-16(22)17(30-11-15(25)26)19(31-18)20(27)28/h5-6,9-10,13H,2-4,7-8,11H2,1H3,(H,23,29)(H,25,26)(H,27,28)
Definition date:	2008-04-22
Last modified:	2011-06-04
Identifier:	4-bromo-3-(carboxymethoxy)-5-{3-[cyclohexyl(methylcarbamoyl)amino]phenyl}thiophene-2-carboxylic acid

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