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W7H
W7H
Name:5-[2-(naphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:C17 H14 N2 O4
SMILES:O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccccc2cc3
InChi:InChI=1S/C17H14N2O4/c20-15-13(14(16(21)22)18-17(23)19-15)8-6-10-5-7-11-3-1-2-4-12(11)9-10/h1-5,7,9H,6,8H2,(H,21,22)(H2,18,19,20,23)
Definition date:2013-03-12
Last modified:2014-02-28
Release date:2014-03-05
Identifier:5-[2-(naphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
W7I
W7I
Name:5-[2-(3-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)CCc3cc2ccccc2cc3OC
InChi:InChI=1S/C18H16N2O5/c1-25-14-9-11-5-3-2-4-10(11)8-12(14)6-7-13-15(17(22)23)19-18(24)20-16(13)21/h2-5,8-9H,6-7H2,1H3,(H,22,23)(H2,19,20,21,24)
Definition date:2013-03-12
Last modified:2014-02-28
Release date:2014-03-05
Identifier:5-[2-(3-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
W7J
W7J
Name:5-[2-(6-carboxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:C18 H14 N2 O6
SMILES:O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccc(C(=O)O)cc2cc3
InChi:InChI=1S/C18H14N2O6/c21-15-13(14(17(24)25)19-18(26)20-15)6-2-9-1-3-11-8-12(16(22)23)5-4-10(11)7-9/h1,3-5,7-8H,2,6H2,(H,22,23)(H,24,25)(H2,19,20,21,26)
Definition date:2013-03-12
Last modified:2014-02-28
Release date:2014-03-05
Identifier:5-[2-(6-carboxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
W7K
W7K
Name:5-[2-(3,6-dimethoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:C19 H18 N2 O6
SMILES:O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccc(OC)cc2cc3OC
InChi:InChI=1S/C19H18N2O6/c1-26-13-5-3-10-7-11(15(27-2)9-12(10)8-13)4-6-14-16(18(23)24)20-19(25)21-17(14)22/h3,5,7-9H,4,6H2,1-2H3,(H,23,24)(H2,20,21,22,25)
Definition date:2013-03-13
Last modified:2014-02-28
Release date:2014-03-05
Identifier:5-[2-(3,6-dimethoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
W7L
W7L
Name:5-[2-(6-methoxynaphthalen-1-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)CCc3c2ccc(OC)cc2ccc3
InChi:InChI=1S/C18H16N2O5/c1-25-12-6-8-13-10(3-2-4-11(13)9-12)5-7-14-15(17(22)23)19-18(24)20-16(14)21/h2-4,6,8-9H,5,7H2,1H3,(H,22,23)(H2,19,20,21,24)
Definition date:2013-03-12
Last modified:2014-02-28
Release date:2014-03-05
Identifier:5-[2-(6-methoxynaphthalen-1-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
W7M
W7M
Name:5-{2-[6-(methoxycarbonyl)naphthalen-2-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:C19 H16 N2 O6
SMILES:O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccc(C(=O)OC)cc2cc3
InChi:InChI=1S/C19H16N2O6/c1-27-18(25)13-6-5-11-8-10(2-4-12(11)9-13)3-7-14-15(17(23)24)20-19(26)21-16(14)22/h2,4-6,8-9H,3,7H2,1H3,(H,23,24)(H2,20,21,22,26)
Definition date:2013-03-13
Last modified:2014-02-28
Release date:2014-03-05
Identifier:5-{2-[6-(methoxycarbonyl)naphthalen-2-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
W7N
W7N
Name:5-(2-{6-[(2-hydroxyethyl)carbamoyl]naphthalen-2-yl}ethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:C20 H19 N3 O6
SMILES:O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccc(C(=O)NCCO)cc2cc3
InChi:InChI=1S/C20H19N3O6/c24-8-7-21-17(25)14-5-4-12-9-11(1-3-13(12)10-14)2-6-15-16(19(27)28)22-20(29)23-18(15)26/h1,3-5,9-10,24H,2,6-8H2,(H,21,25)(H,27,28)(H2,22,23,26,29)
Definition date:2013-03-13
Last modified:2014-02-28
Release date:2014-03-05
Identifier:5-(2-{6-[(2-hydroxyethyl)carbamoyl]naphthalen-2-yl}ethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
W7O
W7O
Name:5-[2-(3-carboxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:C14 H12 N2 O6
SMILES:O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cccc(C(=O)O)c2
InChi:InChI=1S/C14H12N2O6/c17-11-9(10(13(20)21)15-14(22)16-11)5-4-7-2-1-3-8(6-7)12(18)19/h1-3,6H,4-5H2,(H,18,19)(H,20,21)(H2,15,16,17,22)
Definition date:2013-03-13
Last modified:2014-02-28
Release date:2014-03-05
Identifier:5-[2-(3-carboxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
W7P
W7P
Name:5-[2-(4-carboxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:C14 H12 N2 O6
SMILES:O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(C(=O)O)cc2
InChi:InChI=1S/C14H12N2O6/c17-11-9(10(13(20)21)15-14(22)16-11)6-3-7-1-4-8(5-2-7)12(18)19/h1-2,4-5H,3,6H2,(H,18,19)(H,20,21)(H2,15,16,17,22)
Definition date:2013-03-13
Last modified:2014-02-28
Release date:2014-03-05
Identifier:5-[2-(4-carboxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
W7Q
W7Q
Name:5-{2-[1-(tert-butoxycarbonyl)-2,3-dihydro-1H-indol-5-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:C20 H23 N3 O6
SMILES:O=C(O)C=1NC(=O)NC(=O)C=1CCc2cc3c(cc2)N(C(=O)OC(C)(C)C)CC3
InChi:InChI=1S/C20H23N3O6/c1-20(2,3)29-19(28)23-9-8-12-10-11(5-7-14(12)23)4-6-13-15(17(25)26)21-18(27)22-16(13)24/h5,7,10H,4,6,8-9H2,1-3H3,(H,25,26)(H2,21,22,24,27)
Definition date:2013-03-13
Last modified:2014-02-28
Release date:2014-03-05
Identifier:5-{2-[1-(tert-butoxycarbonyl)-2,3-dihydro-1H-indol-5-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
2VD
2VD
Name:(2R)-6-bromo-9-(2-{[(1R)-1-carboxy-2-phenylethyl]amino}-2-oxoethyl)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
Formula:C24 H23 Br N2 O5
SMILES:O=C(O)C(NC(=O)Cn1c3c(c2c1CC(C(=O)O)CC2)cc(Br)cc3)Cc4ccccc4
InChi:InChI=1S/C24H23BrN2O5/c25-16-7-9-20-18(12-16)17-8-6-15(23(29)30)11-21(17)27(20)13-22(28)26-19(24(31)32)10-14-4-2-1-3-5-14/h1-5,7,9,12,15,19H,6,8,10-11,13H2,(H,26,28)(H,29,30)(H,31,32)/t15-,19-/m1/s1
Definition date:2014-02-24
Last modified:2014-02-28
Release date:2014-03-05
Identifier:(2R)-6-bromo-9-(2-{[(1R)-1-carboxy-2-phenylethyl]amino}-2-oxoethyl)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
2VE
2VE
Name:(2R)-6-bromo-9-{2-[(carboxymethyl)amino]-2-oxoethyl}-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
Formula:C17 H17 Br N2 O5
SMILES:O=C(O)CNC(=O)Cn1c3c(c2c1CC(C(=O)O)CC2)cc(Br)cc3
InChi:InChI=1S/C17H17BrN2O5/c18-10-2-4-13-12(6-10)11-3-1-9(17(24)25)5-14(11)20(13)8-15(21)19-7-16(22)23/h2,4,6,9H,1,3,5,7-8H2,(H,19,21)(H,22,23)(H,24,25)/t9-/m1/s1
Definition date:2014-02-24
Last modified:2014-02-28
Release date:2014-03-05
Identifier:(2R)-6-bromo-9-{2-[(carboxymethyl)amino]-2-oxoethyl}-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
2VF
2VF
Name:(2R)-9-(2-amino-2-oxoethyl)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
Formula:C15 H15 Cl N2 O3
SMILES:O=C(O)C3CCc2c1c(ccc(Cl)c1)n(c2C3)CC(=O)N
InChi:InChI=1S/C15H15ClN2O3/c16-9-2-4-12-11(6-9)10-3-1-8(15(20)21)5-13(10)18(12)7-14(17)19/h2,4,6,8H,1,3,5,7H2,(H2,17,19)(H,20,21)/t8-/m1/s1
Definition date:2014-02-24
Last modified:2014-02-28
Release date:2014-03-05
Identifier:(2R)-9-(2-amino-2-oxoethyl)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
2VG
2VG
Name:(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
Formula:C13 H12 Cl N O2
SMILES:O=C(O)C3CCc2c1c(ccc(Cl)c1)nc2C3
InChi:InChI=1S/C13H12ClNO2/c14-8-2-4-11-10(6-8)9-3-1-7(13(16)17)5-12(9)15-11/h2,4,6-7,15H,1,3,5H2,(H,16,17)/t7-/m1/s1
Definition date:2014-02-24
Last modified:2014-02-28
Release date:2014-03-05
Identifier:(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
2VM
2VM
Name:(2R)-6-bromo-9-(2-{[(1S)-1-carboxy-2-phenylethyl]amino}-2-oxoethyl)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
Formula:C24 H23 Br N2 O5
SMILES:O=C(O)C(NC(=O)Cn1c3c(c2c1CC(C(=O)O)CC2)cc(Br)cc3)Cc4ccccc4
InChi:InChI=1S/C24H23BrN2O5/c25-16-7-9-20-18(12-16)17-8-6-15(23(29)30)11-21(17)27(20)13-22(28)26-19(24(31)32)10-14-4-2-1-3-5-14/h1-5,7,9,12,15,19H,6,8,10-11,13H2,(H,26,28)(H,29,30)(H,31,32)/t15-,19+/m1/s1
Definition date:2014-02-25
Last modified:2014-02-28
Release date:2014-03-05
Identifier:(2R)-6-bromo-9-(2-{[(1S)-1-carboxy-2-phenylethyl]amino}-2-oxoethyl)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
RR2
RR2
Name:(mu-11,11'-bidipyrido[3,2-a:2',3'-c]phenazine-1kappa~2~N~4~,N~5~:2kappa~2~N~4'~,N~5'~)[tetrakis(1,10-phenanthroline-kappa~2~N~1~,N~10~)]diruthenium
Formula:C84 H50 N16 Ru2
SMILES:n2c%14cc(ccc%14nc3c%13c%12c1n(cccc1c23)[Ru]%117(n6cccc5ccc4cccn7c4c56)(n9c8c%10c(ccc8ccc9)cccn%10%11)n%12ccc%13)c%16ccc%15nc%17c%20c%19c%18c(c%17nc%15c%16)cccn%18[Ru]%24%28(n%19ccc%20)(n%22c%21c%23c(ccc%21ccc%22)cccn%23%24)n%26cccc%25ccc%27c(c%25%26)n%28ccc%27
InChi:InChI=1S/C36H18N8.4C12H8N2.2Ru/c1-5-21-29(37-13-1)31-23(7-3-15-39-31)35-33(21)41-25-11-9-19(17-27(25)43-35)20-10-12-26-28(18-20)44-36-24-8-4-16-40-32(24)30-22(34(36)42-26)6-2-14-38-30
Definition date:2012-10-05
Last modified:2014-02-28
Release date:2014-03-05
Identifier:(mu-11,11'-bidipyrido[3,2-a:2',3'-c]phenazine-1kappa~2~N~4~,N~5~:2kappa~2~N~4'~,N~5'~)[tetrakis(1,10-phenanthroline-kappa~2~N~1~,N~10~)]diruthenium
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)
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
QDM
QDM
Name:TDP-3,6-dideoxy-3-N,N-dimethylglucose
Formula:C18 H31 N3 O14 P2
SMILES:O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC3OC(C(O)C(N(C)C)C3O)C)O)O)C
InChi:InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/t9-,10+,11-,12-,13+,14-,15-,17-/m1/s1
Definition date:2014-02-17
Last modified:2014-02-21
Release date:2014-02-26
Identifier:(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyltetrahydro-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)
1VW
1VW
Name:2-{[(1S)-2-{[(1R,2S)-2-(1H-tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1H-isoindole-1,3(2H)-dione
Formula:C26 H26 N6 O3
SMILES:O=C2c1ccccc1C(=O)N2CC6c3ccccc3CCN6C(=O)C5CCCCC5c4nnnn4
InChi:InChI=1S/C26H26N6O3/c33-24(19-10-4-3-9-18(19)23-27-29-30-28-23)31-14-13-16-7-1-2-8-17(16)22(31)15-32-25(34)20-11-5-6-12-21(20)26(32)35/h1-2,5-8,11-12,18-19,22H,3-4,9-10,13-15H2,(H,27,28,29,30)/t18-,19+,22+/m0/s1
Definition date:2013-06-24
Last modified:2014-02-14
Release date:2014-02-19
Identifier:2-{[(1S)-2-{[(1R,2S)-2-(1H-tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1H-isoindole-1,3(2H)-dione
64I
64I
Name:2,2',3,3',5,5',6,6'-octafluorobiphenyl-4,4'-diol
Formula:C12 H2 F8 O2
SMILES:Fc1c(c(F)c(F)c(O)c1F)c2c(F)c(F)c(O)c(F)c2F
InChi:InChI=1S/C12H2F8O2/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16/h21-22H
Definition date:2013-01-04
Last modified:2014-02-14
Release date:2014-02-19
Identifier:2,2',3,3',5,5',6,6'-octafluorobiphenyl-4,4'-diol
MN9
MN9
Name:2-(ACETYLAMINO)-2-DEOXY-D-MANNOSE
Formula:C8 H15 N O6
SMILES:O=CC(NC(=O)C)C(O)C(O)C(O)CO
InChi:InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6-,7-,8-/m1/s1
Definition date:2009-09-05
Last modified:2014-02-14
Release date:2014-02-19
Identifier:2-(acetylamino)-2-deoxy-D-mannose
1T5
1T5
Name:3'-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]-4-carbamoyl-5'-[(3-methylbutanoyl)amino]biphenyl-2-carboxylic acid
Formula:C36 H37 N5 O4
SMILES:O=C(O)c1cc(C(=O)N)ccc1c2cc(cc(NC(=O)CC(C)C)c2)C5Nc3ccc(C(=[N@H])N)cc3C(c4ccccc4)(C5)C
InChi:InChI=1S/C36H37N5O4/c1-20(2)13-32(42)40-26-15-23(27-11-9-22(34(39)43)17-28(27)35(44)45)14-24(16-26)31-19-36(3,25-7-5-4-6-8-25)29-18-21(33(37)38)10-12-30(29)41-31/h4-12,14-18,20,31,41H,13,19H2,1-3H3,(H3,37,38)(H2,39,43)(H,40,42)(H,44,45)/t31-,36+/m0/s1
Definition date:2013-10-29
Last modified:2014-02-07
Release date:2014-02-12
Identifier:3'-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]-4-carbamoyl-5'-[(3-methylbutanoyl)amino]biphenyl-2-carboxylic acid
1T7
1T7
Name:3'-amino-5'-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]biphenyl-2-carboxylic acid
Formula:C29 H26 N4 O2
SMILES:O=C(O)c1ccccc1c2cc(cc(N)c2)C5Nc3ccc(C(=[N@H])N)cc3C(c4ccccc4)C5
InChi:InChI=1S/C29H26N4O2/c30-21-13-19(22-8-4-5-9-23(22)29(34)35)12-20(14-21)27-16-24(17-6-2-1-3-7-17)25-15-18(28(31)32)10-11-26(25)33-27/h1-15,24,27,33H,16,30H2,(H3,31,32)(H,34,35)/t24-,27+/m1/s1
Definition date:2013-11-04
Last modified:2014-02-07
Release date:2014-02-12
Identifier:3'-amino-5'-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]biphenyl-2-carboxylic acid

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