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950
950
Name:2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-YL}-6-ISOBUTOXYBENZENOLATE
Formula:C18 H19 F N4 O2
SMILES:[O-]c3c(OCC(C)C)cccc3c2nc1cc(c(F)cc1n2)C(=[NH2+])N
InChi:InChI=1S/C18H19FN4O2/c1-9(2)8-25-15-5-3-4-10(16(15)24)18-22-13-6-11(17(20)21)12(19)7-14(13)23-18/h3-7,9,24H,8H2,1-2H3,(H3,20,21)(H,22,23)
Synonyms:CRA_10950
Definition date:2003-03-14
Last modified:2021-03-01
Identifier:2-{5-[amino(iminio)methyl]-6-fluoro-1H-benzimidazol-2-yl}-6-(2-methylpropoxy)phenolate
958
958
Name:8-(dimethylamino)-1,3-dimethyl-7-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]purine-2,6-dione
Formula:C19 H21 N7 O3
SMILES:CN(C)c1nc2N(C)C(=O)N(C)C(=O)c2n1Cc3oc(nn3)c4cccc(C)c4
InChi:InChI=1S/C19H21N7O3/c1-11-7-6-8-12(9-11)16-22-21-13(29-16)10-26-14-15(20-18(26)23(2)3)24(4)19(28)25(5)17(14)27/h6-9H,10H2,1-5H3
Synonyms:TH5427
Definition date:2017-04-21
Last modified:2021-03-01
Release date:2018-01-31
Identifier:8-(dimethylamino)-1,3-dimethyl-7-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]purine-2,6-dione
968
968
Name:2-[(7-HYDROXY-NAPHTHALEN-1-YL)-OXALYL-AMINO]-BENZOIC ACID
Formula:C19 H13 N O6
SMILES:O=C(O)c1ccccc1N(c2c3c(ccc2)ccc(O)c3)C(=O)C(=O)O
InChi:InChI=1S/C19H13NO6/c21-12-9-8-11-4-3-7-16(14(11)10-12)20(17(22)19(25)26)15-6-2-1-5-13(15)18(23)24/h1-10,21H,(H,23,24)(H,25,26)
Synonyms:COMPOUND 8B
Definition date:2003-03-17
Last modified:2021-03-01
Identifier:2-[(carboxycarbonyl)(7-hydroxynaphthalen-1-yl)amino]benzoic acid
974
974
Name:1-[2-[5-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-6-[3-(4,5-DIHYDRO-1-METHYL-1H-IMIDAZOL-2-YL)PHENOXY] PYRIDIN-4-YL]PIPERIDINE-3-CARBOXYLIC ACID
Formula:C28 H27 F2 N6 O5
SMILES:Fc4c(c(F)c(Oc1cc(C(=[N@H])N)ccc1O)[nH+]c4Oc3cc(c2nccn2C)ccc3)N5CC(C(=O)O)CCC5
InChi:InChI=1S/C28H26F2N6O5/c1-35-11-9-33-25(35)16-4-2-6-18(12-16)40-26-21(29)23(36-10-3-5-17(14-36)28(38)39)22(30)27(34-26)41-20-13-15(24(31)32)7-8-19(20)37/h2,4,6-9,11-13,17,37H,3,5,10,14H2,1H3,(H3,31,32)(H,38,39)/p+1/t17-/m1/s1
Synonyms:ZK-806974
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:2-(5-carbamimidoyl-2-hydroxyphenoxy)-4-[(3R)-3-carboxypiperidin-1-yl]-3,5-difluoro-6-[3-(1-methyl-1H-imidazol-2-yl)phenoxy]pyridinium
979
979
Name:5,6-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-D]PYRIMIDIN-4-AMINE
Formula:C24 H25 N5 O
SMILES:n1c(c2c(nc1)oc(c2c3ccccc3)c4ccccc4)NCCN5CCNCC5
InChi:InChI=1S/C24H25N5O/c1-3-7-18(8-4-1)20-21-23(26-13-16-29-14-11-25-12-15-29)27-17-28-24(21)30-22(20)19-9-5-2-6-10-19/h1-10,17,25H,11-16H2,(H,26,27,28)
Synonyms:FURANOPYRIDIMIDINE 1
Definition date:2007-01-12
Last modified:2021-03-01
Identifier:5,6-diphenyl-N-(2-piperazin-1-ylethyl)furo[2,3-d]pyrimidin-4-amine
98M
98M
Name:6-{[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]amino}-1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
Formula:C27 H31 Cl N8 O2
SMILES:c1(nc(ccc1)N2N(C(=O)c3c2nc(nc3)Nc5cc(Cl)c(N4CCN(CC4)C)cc5)CC=C)C(O)(C)C
InChi:InChI=1S/C27H31ClN8O2/c1-5-11-35-25(37)19-17-29-26(32-24(19)36(35)23-8-6-7-22(31-23)27(2,3)38)30-18-9-10-21(20(28)16-18)34-14-12-33(4)13-15-34/h5-10,16-17,38H,1,11-15H2,2-4H3,(H,29,30,32)
Synonyms:RAC-IV-099
Definition date:2017-04-09
Last modified:2021-03-01
Release date:2018-04-04
Identifier:6-{[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]amino}-1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
991
991
Name:2-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-INDOL-2-YL}-6-(CYCLOPENTYLOXY)BENZENOLATE
Formula:C20 H20 Cl N3 O2
SMILES:[O-]c4c(OC1CCCC1)cccc4c3cc2cc(c(Cl)cc2n3)C(=[NH2+])N
InChi:InChI=1S/C20H20ClN3O2/c21-15-10-16-11(8-14(15)20(22)23)9-17(24-16)13-6-3-7-18(19(13)25)26-12-4-1-2-5-12/h3,6-10,12,24-25H,1-2,4-5H2,(H3,22,23)
Synonyms:CRA_10991
Definition date:2003-03-14
Last modified:2021-03-01
Identifier:2-{5-[amino(iminio)methyl]-6-chloro-1H-indol-2-yl}-6-(cyclopentyloxy)phenolate
99J
99J
Name:6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1-{6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyridin-2-yl}-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
Formula:C26 H27 F3 N8 O2
SMILES:c5c(Nc2ncc1C(=O)N(CC=C)N(c1n2)c3nc(ccc3)C(O)C(F)(F)F)ccc(N4CCN(C)CC4)c5
InChi:InChI=1S/C26H27F3N8O2/c1-3-11-36-24(39)19-16-30-25(31-17-7-9-18(10-8-17)35-14-12-34(2)13-15-35)33-23(19)37(36)21-6-4-5-20(32-21)22(38)26(27,28)29/h3-10,16,22,38H,1,11-15H2,2H3,(H,30,31,33)/t22-/m0/s1
Synonyms:RAC-IV-016
Definition date:2017-04-11
Last modified:2021-03-01
Release date:2018-04-04
Identifier:6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1-{6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyridin-2-yl}-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
9B4
9B4
Name:(2R,5R,13R,16R)-9-(hydroxymethyl)-9-{[(2R)-2-hydroxypropoxy]methyl}-5,13-dimethyl-4,7,11,14-tetraoxaheptadecane-2,16-diol
Formula:C20 H42 O9
SMILES:CC(COCC(CO)(COCC(C)O)COCC(OCC(O)C)C)OCC(O)C
InChi:InChI=1S/C20H42O9/c1-15(22)6-25-12-20(11-21,13-26-9-18(4)28-7-16(2)23)14-27-10-19(5)29-8-17(3)24/h15-19,21-24H,6-14H2,1-5H3/t15-,16-,17-,18-,19-/m1/s1
Synonyms:Pentaerythritol propoxylate (5/4 PO/OH)
Definition date:2017-04-14
Last modified:2021-03-01
Release date:2017-10-25
Identifier:(2R,5R,13R,16R)-9-(hydroxymethyl)-9-{[(2R)-2-hydroxypropoxy]methyl}-5,13-dimethyl-4,7,11,14-tetraoxaheptadecane-2,16-diol
9BZ
9BZ
Name:(3~{R},5~{R},7~{a}~{S})-2,2-dimethyl-5-(sulfanylmethyl)-3,5,7,7~{a}-tetrahydro-[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid
Formula:C9 H15 N O2 S3
SMILES:CC1(C)S[CH]2CS[CH](CS)N2[CH]1C(O)=O
InChi:InChI=1S/C9H15NO2S3/c1-9(2)7(8(11)12)10-5(3-13)14-4-6(10)15-9/h5-7,13H,3-4H2,1-2H3,(H,11,12)/t5-,6+,7-/m1/s1
Synonyms:L-VC26
Definition date:2015-11-20
Last modified:2021-03-01
Release date:2016-06-01
Identifier:(3~{R},5~{R},7~{a}~{S})-2,2-dimethyl-5-(sulfanylmethyl)-3,5,7,7~{a}-tetrahydro-[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid
1IQ
1IQ
Name:2-(4-ISOPROPYL-4-METHYL-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-2-YL)QUINOLINE-3-CARBOXYLIC ACID
Formula:C17 H17 N3 O3
SMILES:O=C(O)c2c(nc1ccccc1c2)C3=NC(C(=O)N3)(C(C)C)C
InChi:InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)/t17-/m1/s1
Synonyms:IMAZAQUIN
Definition date:2005-04-04
Last modified:2021-03-01
Identifier:2-[(4R)-4-methyl-4-(1-methylethyl)-5-oxo-4,5-dihydro-1H-imidazol-2-yl]quinoline-3-carboxylic acid
1KN
1KN
Name:(2S,3S,4R,5S)-2-(4-methoxyphenyl)-5-methylpyrrolidine-3,4-diol
Formula:C12 H17 N O3
SMILES:OC2C(c1ccc(OC)cc1)NC(C)C2O
InChi:InChI=1S/C12H17NO3/c1-7-11(14)12(15)10(13-7)8-3-5-9(16-2)6-4-8/h3-7,10-15H,1-2H3/t7-,10-,11+,12-/m0/s1
Synonyms:N-desmethyl-4-epi-(+)-Codonopsinine
Definition date:2013-03-08
Last modified:2021-03-01
Release date:2013-09-18
Identifier:(2S,3S,4R,5S)-2-(4-methoxyphenyl)-5-methylpyrrolidine-3,4-diol
1KX
1KX
Name:{(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol
Formula:C14 H18 N6 O
SMILES:n1c(c2ncn(c2nc1N)C3C=CC(CO)C3)NC4CC4
InChi:InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1
Synonyms:Abacavir
Definition date:2011-12-06
Last modified:2021-03-01
Identifier:{(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol
9D9
9D9
Name:[5-(2-amino-4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)-1,1-difluoropentyl]phosphonic acid
Formula:C11 H15 F2 N4 O4 P
SMILES:OP(O)(=O)C(CCCCc1c2c(nc1)C(NC(=N2)N)=O)(F)F
InChi:InChI=1S/C11H15F2N4O4P/c12-11(13,22(19,20)21)4-2-1-3-6-5-15-8-7(6)16-10(14)17-9(8)18/h5,15H,1-4H2,(H2,19,20,21)(H3,14,16,17,18)
Synonyms:DFPP-DG
Definition date:2009-02-09
Last modified:2021-03-01
Identifier:[5-(2-amino-4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)-1,1-difluoropentyl]phosphonic acid
9FR
9FR
Name:(6aS,8aR,12aS,12bR,13aR)-5,6a,9,9,12a,13a-hexamethyl-7,8,8a,9,11,12,12a,12b,13,13a-decahydro-3H-benzo[a]furo[3,4-j]xanthene-3,4,10(1H,6aH)-trione
Formula:C25 H32 O5
SMILES:C5(CCC4(C3C(OC=2C(C1=C(C(=O)OC1)C(C=2C)=O)(C)C3)(C)CCC4C5(C)C)C)=O
InChi:InChI=1S/C25H32O5/c1-13-19(27)18-14(12-29-21(18)28)24(5)11-16-23(4)9-8-17(26)22(2,3)15(23)7-10-25(16,6)30-20(13)24/h15-16H,7-12H2,1-6H3/t15-,16+,23-,24+,25-/m0/s1
Synonyms:Preandiloid B
Definition date:2018-04-11
Last modified:2021-03-01
Release date:2018-07-18
Identifier:(6aS,8aR,12aS,12bR,13aR)-5,6a,9,9,12a,13a-hexamethyl-7,8,8a,9,11,12,12a,12b,13,13a-decahydro-3H-benzo[a]furo[3,4-j]xanthene-3,4,10(1H,6aH)-trione
9FU
9FU
Name:(6aS,8aR,12aS,12bR,13aR)-5,6a,9,9,12a,13a-hexamethyl-7,8,8a,9,12a,12b,13,13a-octahydro-3H-benzo[a]furo[3,4-j]xanthene-3,4,10(1H,6aH)-trione
Formula:C25 H30 O5
SMILES:C1(=O)C=CC2(C(C1(C)C)CCC5(C)C2CC4(C3=C(C(OC3)=O)C(C(=C4O5)C)=O)C)C
InChi:InChI=1S/C25H30O5/c1-13-19(27)18-14(12-29-21(18)28)24(5)11-16-23(4)9-8-17(26)22(2,3)15(23)7-10-25(16,6)30-20(13)24/h8-9,15-16H,7,10-12H2,1-6H3/t15-,16+,23-,24+,25-/m0/s1
Synonyms:Preandiloid C
Definition date:2018-04-11
Last modified:2021-03-01
Release date:2018-07-18
Identifier:(6aS,8aR,12aS,12bR,13aR)-5,6a,9,9,12a,13a-hexamethyl-7,8,8a,9,12a,12b,13,13a-octahydro-3H-benzo[a]furo[3,4-j]xanthene-3,4,10(1H,6aH)-trione
9G9
9G9
Name:5,5'-[(2R,3S)-2,3-dimethylbutane-1,4-diyl]bis(2H-1,3-benzodioxole)
Formula:C20 H22 O4
SMILES:O3c4cc(CC(C)C(Cc2cc1OCOc1cc2)C)ccc4OC3
InChi:InChI=1S/C20H22O4/c1-13(7-15-3-5-17-19(9-15)23-11-21-17)14(2)8-16-4-6-18-20(10-16)24-12-22-18/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3/t13-,14+
Synonyms:Machilin A
Definition date:2018-04-17
Last modified:2021-03-01
Release date:2019-07-24
Identifier:5,5'-[(2R,3S)-2,3-dimethylbutane-1,4-diyl]bis(2H-1,3-benzodioxole)
9J7
9J7
Name:1-(2,3-difluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
Formula:C20 H22 F2 N2 O3 S
SMILES:c1(c(c(F)c(C)cc1)F)CS(Nc3cc2CCC(N(CCC)c2cc3)=O)(=O)=O
InChi:InChI=1S/C20H22F2N2O3S/c1-3-10-24-17-8-7-16(11-14(17)6-9-18(24)25)23-28(26,27)12-15-5-4-13(2)19(21)20(15)22/h4-5,7-8,11,23H,3,6,9-10,12H2,1-2H3
Synonyms:AMF2alpha
Definition date:2017-05-15
Last modified:2021-03-01
Release date:2017-11-15
Identifier:1-(2,3-difluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
9K6
9K6
Name:5-[[(2~{S})-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
Formula:C15 H19 N3 O2 S
SMILES:C[CH]1CNCCCN1[S](=O)(=O)c2cccc3cnccc23
InChi:InChI=1S/C15H19N3O2S/c1-12-10-16-7-3-9-18(12)21(19,20)15-5-2-4-13-11-17-8-6-14(13)15/h2,4-6,8,11-12,16H,3,7,9-10H2,1H3/t12-/m0/s1
Synonyms:1-(5-Isoquinolinylsulfonyl)-7-methylhomopiperazin
Definition date:2016-12-03
Last modified:2021-03-01
Release date:2018-06-06
Identifier:5-[[(2~{S})-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
9LF
9LF
Name:(2S,12E,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-21-(acetyloxy)-5,6,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-9-yl hydroxyacetate
Formula:C39 H49 N O14
SMILES:COC1C(C(C(C(C(C(C(C=CC=C(C(Nc4c(c3c(c(c2OC(OC=C1)(C)C(c2c3c(c4)OC(=O)CO)=O)C)O)O)=O)C)C)O)C)O)C)OC(C)=O)C
InChi:InChI=1S/C39H49NO14/c1-17-11-10-12-18(2)38(49)40-24-15-26(53-27(43)16-41)28-29(34(24)47)33(46)22(6)36-30(28)37(48)39(8,54-36)51-14-13-25(50-9)19(3)35(52-23(7)42)21(5)32(45)20(4)31(17)44/h10-15,17,19-21,25,31-32,35,41,44-47H,16H2,1-9H3,(H,40,49)/b11-10+,14-13+,18-12+/t17-,19+,20+,21+,25-,31-,32+,35+,39-/m0/s1
Synonyms:Rifamycin L
Definition date:2018-05-24
Last modified:2021-03-01
Release date:2018-07-04
Identifier:(2S,12E,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-21-(acetyloxy)-5,6,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-9-yl hydroxyacetate
9PC
9PC
Name:3-[(6-chloro[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluorobenzamide
Formula:C14 H8 Cl F2 N3 O2 S
SMILES:Fc3ccc(OCc1nc2cc(Cl)cnc2s1)c(F)c3C(=O)N
InChi:InChI=1S/C14H8ClF2N3O2S/c15-6-3-8-14(19-4-6)23-10(20-8)5-22-9-2-1-7(16)11(12(9)17)13(18)21/h1-4H,5H2,(H2,18,21)
Synonyms:PC190723
Definition date:2012-01-27
Last modified:2021-03-01
Identifier:3-[(6-chloro[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluorobenzamide
9PD
9PD
Name:Dodecyldimethylphosphine oxide
Formula:C14 H31 O P
SMILES:CCCCCCCCCCCCP(=O)(C)C
InChi:InChI=1S/C14H31OP/c1-4-5-6-7-8-9-10-11-12-13-14-16(2,3)15/h4-14H2,1-3H3
Synonyms:APO-12
Definition date:2020-04-16
Last modified:2021-03-01
Release date:2020-10-28
Identifier:dodecyl(dimethyl)oxo-lambda~5~-phosphane
9PE
9PE
Name:(1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(heptanoyloxy)methyl]ethyl octadecanoate
Formula:C30 H60 N O8 P
SMILES:O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OCCN)O)CCCCCC
InChi:InChI=1S/C30H60NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-30(33)39-28(27-38-40(34,35)37-25-24-31)26-36-29(32)22-20-8-6-4-2/h28H,3-27,31H2,1-2H3,(H,34,35)/t28-/m1/s1
Synonyms:3-SN-PHOSPHATIDYLETHANOLAMINE
Definition date:2008-04-28
Last modified:2021-03-01
Identifier:(1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(heptanoyloxy)methyl]ethyl octadecanoate
9PL
9PL
Name:(3S,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one
Formula:C11 H16 N2 O2
SMILES:O=C2OCC(Cc1n(cnc1)C)C2CC
InChi:InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1
Synonyms:PILOCARPINE
Definition date:2011-07-26
Last modified:2021-03-01
Identifier:(3S,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one
9QY
9QY
Name:methyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate
Formula:C20 H19 Cl N2 O4
SMILES:COC(=O)c3c(cc(c(c3CCc2nccn2Cc1ccccc1)Cl)O)O
InChi:InChI=1S/C20H19ClN2O4/c1-27-20(26)18-14(19(21)16(25)11-15(18)24)7-8-17-22-9-10-23(17)12-13-5-3-2-4-6-13/h2-6,9-11,24-25H,7-8,12H2,1H3
Synonyms:resorcinylic inhibitor BnIm
Definition date:2017-06-01
Last modified:2021-03-01
Release date:2018-04-18
Identifier:methyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate

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