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14T

14T
Name:	3,4-difluorophenyl 2-deoxy-2-[(difluoroacetyl)amino]-beta-D-glucopyranoside
Formula:	C14 H15 F4 N O6
SMILES:	FC(F)C(=O)NC2C(O)C(O)C(OC2Oc1cc(F)c(F)cc1)CO
InChi:	InChI=1S/C14H15F4NO6/c15-6-2-1-5(3-7(6)16)24-14-9(19-13(23)12(17)18)11(22)10(21)8(4-20)25-14/h1-3,8-12,14,20-22H,4H2,(H,19,23)/t8-,9-,10-,11-,14-/m1/s1
Synonyms:	3,4-difluorophenyl 2-deoxy-2-[(difluoroacetyl)amino]-beta-D-glucoside
Definition date:	2009-12-08
Last modified:	2020-07-17
Identifier:	3,4-difluorophenyl 2-deoxy-2-[(difluoroacetyl)amino]-beta-D-glucopyranoside

15L

15L
Name:	D-galactaro-1,5-lactone
Formula:	C6 H8 O7
SMILES:	O=C(O)C1OC(=O)C(O)C(O)C1O
InChi:	InChI=1S/C6H8O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,7-9H,(H,10,11)/t1-,2+,3+,4-/m0/s1
Synonyms:	galactaro-1,5-lactone
Definition date:	2011-04-11
Last modified:	2020-07-17
Identifier:	(2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxotetrahydro-2H-pyran-2-carboxylic acid (non-preferred name)

16F

16F
Name:	N-({(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine
Formula:	C14 H19 N3 O6 S
SMILES:	S=C(NC1OC(C(O)C(O)C1O)CO)N/N=Cc2cccc(O)c2
InChi:	InChI=1S/C14H19N3O6S/c18-6-9-10(20)11(21)12(22)13(23-9)16-14(24)17-15-5-7-2-1-3-8(19)4-7/h1-5,9-13,18-22H,6H2,(H2,16,17,24)/b15-5-/t9-,10-,11+,12-,13-/m1/s1
Synonyms:	3-hydroxybenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone
Definition date:	2010-04-30
Last modified:	2020-07-17
Identifier:	N-{[(2Z)-2-(3-hydroxybenzylidene)hydrazinyl]carbothioyl}-beta-D-glucopyranosylamine

16G

16G
Name:	2-acetamido-2-deoxy-6-O-phosphono-alpha-D-glucopyranose
Formula:	C8 H16 N O9 P
SMILES:	O=P(O)(O)OCC1OC(O)C(NC(=O)C)C(O)C1O
InChi:	InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8+/m1/s1
Synonyms:	N-ACETYL-D-GLUCOSAMINE-6-PHOSPHATE
Definition date:	2000-09-13
Last modified:	2020-07-17
Identifier:	2-(acetylamino)-2-deoxy-6-O-phosphono-alpha-D-glucopyranose

16O

16O
Name:	N-({(2E)-2-[(4-bromophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine
Formula:	C14 H18 Br N3 O5 S
SMILES:	S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C/c2ccc(Br)cc2
InChi:	InChI=1S/C14H18BrN3O5S/c15-8-3-1-7(2-4-8)5-16-18-14(24)17-13-12(22)11(21)10(20)9(6-19)23-13/h1-5,9-13,19-22H,6H2,(H2,17,18,24)/b16-5+/t9-,10-,11+,12-,13-/m1/s1
Synonyms:	4-bromobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone
Definition date:	2010-05-03
Last modified:	2020-07-17
Identifier:	N-{[(2E)-2-(4-bromobenzylidene)hydrazinyl]carbothioyl}-beta-D-glucopyranosylamine

17T

17T
Name:	N-({(2E)-2-[(4-chlorophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine
Formula:	C14 H18 Cl N3 O5 S
SMILES:	S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C/c2ccc(Cl)cc2
InChi:	InChI=1S/C14H18ClN3O5S/c15-8-3-1-7(2-4-8)5-16-18-14(24)17-13-12(22)11(21)10(20)9(6-19)23-13/h1-5,9-13,19-22H,6H2,(H2,17,18,24)/b16-5+/t9-,10-,11+,12-,13-/m1/s1
Synonyms:	N-({(2E)-2-[(4-chlorophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucosylamine
Definition date:	2010-05-03
Last modified:	2020-07-17
Identifier:	N-{[(2E)-2-(4-chlorobenzylidene)hydrazinyl]carbothioyl}-beta-D-glucopyranosylamine

18D

18D
Name:	3,5-dideoxy-5-(propanoylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid
Formula:	C12 H21 N O9
SMILES:	O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)CC)C(O)C1
InChi:	InChI=1S/C12H21NO9/c1-2-7(17)13-8-5(15)3-12(21,11(19)20)22-10(8)9(18)6(16)4-14/h5-6,8-10,14-16,18,21H,2-4H2,1H3,(H,13,17)(H,19,20)/t5-,6+,8+,9+,10+,12+/m0/s1
Synonyms:	3,5-dideoxy-5-(propanoylamino)-D-glycero-alpha-D-galacto-non-2-ulosonic acid
Definition date:	2009-04-27
Last modified:	2020-07-17
Identifier:	3,5-dideoxy-5-(propanoylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid

18O

18O
Name:	N-({(2E)-2-[(4-nitrophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine
Formula:	C14 H18 N4 O7 S
SMILES:	S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C/c2ccc([N+]([O-])=O)cc2
InChi:	InChI=1S/C14H18N4O7S/c19-6-9-10(20)11(21)12(22)13(25-9)16-14(26)17-15-5-7-1-3-8(4-2-7)18(23)24/h1-5,9-13,19-22H,6H2,(H2,16,17,26)/b15-5+/t9-,10-,11+,12-,13-/m1/s1
Synonyms:	4-nitrobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone
Definition date:	2010-05-03
Last modified:	2020-07-17
Identifier:	N-{[(2E)-2-(4-nitrobenzylidene)hydrazinyl]carbothioyl}-beta-D-glucopyranosylamine

1CF

1CF
Name:	2-hydroxyethyl 6-deoxy-beta-L-galactopyranoside
Formula:	C8 H16 O6
SMILES:	O(CCO)C1OC(C(O)C(O)C1O)C
InChi:	InChI=1S/C8H16O6/c1-4-5(10)6(11)7(12)8(14-4)13-3-2-9/h4-12H,2-3H2,1H3/t4-,5+,6+,7-,8-/m0/s1
Synonyms:	2-hydroxyethyl 6-deoxy-beta-L-galactoside
Definition date:	2012-12-04
Last modified:	2020-07-17
Release date:	2014-01-29
Identifier:	2-hydroxyethyl 6-deoxy-beta-L-galactopyranoside

1GL

1GL
Name:	2,6-dideoxy-4-O-methyl-alpha-D-galactopyranose
Formula:	C7 H14 O4
SMILES:	O(C1C(OC(O)CC1O)C)C
InChi:	InChI=1S/C7H14O4/c1-4-7(10-2)5(8)3-6(9)11-4/h4-9H,3H2,1-2H3/t4-,5-,6+,7+/m1/s1
Synonyms:	4-O-METHYL-2,6-DIDEOXY-ALPHA-D-GALACTO-HEXOPYRANOSE
Definition date:	1999-07-08
Last modified:	2020-07-17
Identifier:	2,6-dideoxy-4-O-methyl-alpha-D-lyxo-hexopyranose

1GN

1GN
Name:	2-amino-2-deoxy-beta-D-galactopyranose
Formula:	C6 H13 N O5
SMILES:	OC1C(O)C(OC(O)C1N)CO
InChi:	InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6-/m1/s1
Synonyms:	beta-D-galactosamine
Definition date:	1999-07-08
Last modified:	2020-07-17
Identifier:	2-amino-2-deoxy-beta-D-galactopyranose

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

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

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