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I16
I16
Name:5-[4-(aminomethyl)phenyl]-6-[4-(furan-3-yl)phenyl]-N-[(piperidin-4-yl)methyl]pyrazin-2-amine
Formula:C27 H29 N5 O
SMILES:NCc1ccc(cc1)c2ncc(nc2c4ccc(c3ccoc3)cc4)NCC5CCNCC5
InChi:InChI=1S/C27H29N5O/c28-15-19-1-3-22(4-2-19)26-27(23-7-5-21(6-8-23)24-11-14-33-18-24)32-25(17-31-26)30-16-20-9-12-29-13-10-20/h1-8,11,14,17-18,20,29H,9-10,12-13,15-16,28H2,(H,30,32)
Definition date:2018-10-04
Last modified:2019-05-10
Release date:2019-05-15
Identifier:5-[4-(aminomethyl)phenyl]-6-[4-(furan-3-yl)phenyl]-N-[(piperidin-4-yl)methyl]pyrazin-2-amine
BBO
BBO
Name:2-[3-(morpholin-4-yl)propyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione
Formula:C19 H20 N2 O3
SMILES:c1c3c4c(cc1)cccc4C(=O)N(CCCN2CCOCC2)C3=O
InChi:InChI=1S/C19H20N2O3/c22-18-15-6-1-4-14-5-2-7-16(17(14)15)19(23)21(18)9-3-8-20-10-12-24-13-11-20/h1-2,4-7H,3,8-13H2
Definition date:2019-01-31
Last modified:2019-05-10
Release date:2019-05-15
Identifier:2-[3-(morpholin-4-yl)propyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione
BC0
BC0
Name:2-{[(4-chlorophenyl)methyl]sulfanyl}-7-methyl-N-(prop-2-en-1-yl)-7,8-dihydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine
Formula:C20 H19 Cl N4 S2
SMILES:N4(C=Cc3c1c(nc(nc1NCC=C)SCc2ccc(cc2)Cl)sc3C4)C
InChi:InChI=1S/C20H19ClN4S2/c1-3-9-22-18-17-15-8-10-25(2)11-16(15)27-19(17)24-20(23-18)26-12-13-4-6-14(21)7-5-13/h3-8,10H,1,9,11-12H2,2H3,(H,22,23,24)
Definition date:2019-01-31
Last modified:2019-05-10
Release date:2019-05-15
Identifier:2-{[(4-chlorophenyl)methyl]sulfanyl}-7-methyl-N-(prop-2-en-1-yl)-7,8-dihydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine
AWC
AWC
Name:2'-deoxy-5'-O-[(R)-hydroxy(oxo)-lambda~5~-phosphanyl]-5-selenophen-2-yluridine
Formula:C13 H15 N2 O7 P Se
SMILES:P(OCC1OC(CC1O)N2C(=O)NC(=O)C(=C2)c3[se]ccc3)(O)=O
InChi:InChI=1S/C13H15N2O7PSe/c16-8-4-11(22-9(8)6-21-23(19)20)15-5-7(10-2-1-3-24-10)12(17)14-13(15)18/h1-3,5,8-9,11,16,23H,4,6H2,(H,19,20)(H,14,17,18)/t8-,9+,11+/m0/s1
Definition date:2018-11-28
Last modified:2019-05-10
Release date:2019-05-15
Identifier:2'-deoxy-5'-O-[(R)-hydroxy(oxo)-lambda~5~-phosphanyl]-5-selenophen-2-yluridine
75F
75F
Name:(4S,4aS)-4-ethyl-7,7-dimethyl-4-phenyl-1,4,4a,6,7,8-hexahydro-5H-pyrazolo[3,4-b]quinolin-5-one
Formula:C20 H23 N3 O
SMILES:CCC2(C1C(CC(CC1=Nc3nncc23)(C)C)=O)c4ccccc4
InChi:InChI=1S/C20H23N3O/c1-4-20(13-8-6-5-7-9-13)14-12-21-23-18(14)22-15-10-19(2,3)11-16(24)17(15)20/h5-9,12,17H,4,10-11H2,1-3H3,(H,21,23)/t17-,20-/m0/s1
Definition date:2016-08-26
Last modified:2019-05-08
Release date:2018-02-21
Identifier:(4S,4aS)-4-ethyl-7,7-dimethyl-4-phenyl-1,4,4a,6,7,8-hexahydro-5H-pyrazolo[3,4-b]quinolin-5-one
ZZD
ZZD
Name:S-TRITYL-L-CYSTEINE
Formula:C22 H21 N O2 S
SMILES:O=C(O)C(N)CSC(c1ccccc1)(c2ccccc2)c3ccccc3
InChi:InChI=1S/C22H21NO2S/c23-20(21(24)25)16-26-22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16,23H2,(H,24,25)/t20-/m0/s1
Definition date:2009-07-23
Last modified:2019-05-07
Identifier:S-trityl-L-cysteine
MFO
MFO
Name:[(2~{R},3~{S},5~{R})-5-[2-azanyl-8-[ethanoyl(naphthalen-2-yl)amino]-6-oxidanylidene-3~{H}-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
Formula:C22 H23 N6 O8 P
SMILES:CC(=O)N(c1ccc2ccccc2c1)c3nc4C(=O)N=C(N)Nc4n3[CH]5C[CH](O)[CH](CO[P](O)(O)=O)O5
InChi:InChI=1S/C22H23N6O8P/c1-11(29)27(14-7-6-12-4-2-3-5-13(12)8-14)22-24-18-19(25-21(23)26-20(18)31)28(22)17-9-15(30)16(36-17)10-35-37(32,33)34/h2-8,15-17,30H,9-10H2,1H3,(H2,32,33,34)(H3,23,25,26,31)/t15-,16+,17+/m0/s1
Definition date:2016-04-06
Last modified:2019-05-07
Release date:2016-06-01
Identifier:[(2~{R},3~{S},5~{R})-5-[2-azanyl-8-[ethanoyl(naphthalen-2-yl)amino]-6-oxidanylidene-3~{H}-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
NDU
NDU
Name:2'-DEOXY-5-NITROURIDINE 5'-MONOPHOSPHATE
Formula:C9 H14 N3 O10 P
SMILES:[O-][N+](=O)C1C(=O)NC(=O)N(C1)C2OC(C(O)C2)COP(=O)(O)O
InChi:InChI=1S/C9H14N3O10P/c13-5-1-7(22-6(5)3-21-23(18,19)20)11-2-4(12(16)17)8(14)10-9(11)15/h4-7,13H,1-3H2,(H,10,14,15)(H2,18,19,20)/t4-,5+,6-,7-/m1/s1
Definition date:2007-10-27
Last modified:2019-05-07
Identifier:2'-deoxy-5-nitrouridine 5'-(dihydrogen phosphate)
6FK
6FK
Name:[(2~{R},3~{S},5~{R})-5-[2-azanyl-8-[ethanoyl(phenyl)amino]-6-oxidanylidene-3~{H}-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
Formula:C18 H21 N6 O8 P
SMILES:CC(=O)N(c1ccccc1)c2nc3C(=O)N=C(N)Nc3n2[CH]4C[CH](O)[CH](CO[P](O)(O)=O)O4
InChi:InChI=1S/C18H21N6O8P/c1-9(25)23(10-5-3-2-4-6-10)18-20-14-15(21-17(19)22-16(14)27)24(18)13-7-11(26)12(32-13)8-31-33(28,29)30/h2-6,11-13,26H,7-8H2,1H3,(H2,28,29,30)(H3,19,21,22,27)/t11-,12+,13+/m0/s1
Definition date:2016-04-15
Last modified:2019-05-07
Release date:2016-06-01
Identifier:[(2~{R},3~{S},5~{R})-5-[2-azanyl-8-[ethanoyl(phenyl)amino]-6-oxidanylidene-3~{H}-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
8YN
8YN
Name:Pseudoisocytidine
Formula:C9 H14 N3 O7 P
SMILES:NC1=NC=C([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N1
InChi:InChI=1S/C9H14N3O7P/c10-9-11-2-4(8(14)12-9)6-1-5(13)7(19-6)3-18-20(15,16)17/h2,5-7,13H,1,3H2,(H2,15,16,17)(H3,10,11,12,14)/t5-,6+,7+/m0/s1
Definition date:2017-03-27
Last modified:2019-05-07
Release date:2017-06-28
Identifier:[(2~{R},3~{S},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-pyrimidin-5-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
9DN
9DN
Name:DANSYL-L-ASPARAGINE
Formula:C16 H19 N3 O5 S
SMILES:O=C(N)CC(C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C
InChi:InChI=1S/C16H19N3O5S/c1-19(2)13-7-3-6-11-10(13)5-4-8-14(11)25(23,24)18-12(16(21)22)9-15(17)20/h3-8,12,18H,9H2,1-2H3,(H2,17,20)(H,21,22)/t12-/m0/s1
Definition date:2010-10-28
Last modified:2019-05-07
Identifier:N~2~-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-L-asparagine
45A
45A
Name:5'-O-[(S)-hydroxy(methyl)phosphoryl]adenosine
Formula:C11 H16 N5 O6 P
SMILES:O=P(O)(OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C
InChi:InChI=1S/C11H16N5O6P/c1-23(19,20)21-2-5-7(17)8(18)11(22-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H,19,20)(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
Definition date:2015-02-09
Last modified:2019-05-07
Release date:2015-11-18
Identifier:5'-O-[(S)-hydroxy(methyl)phosphoryl]adenosine
8PY
8PY
Name:[(2~{R},3~{S},5~{R})-5-[2-azanyl-8-[ethanoyl(pyren-2-yl)amino]-6-oxidanylidene-1~{H}-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
Formula:C28 H25 N6 O8 P
SMILES:CC(=O)N(c1cc2ccc3cccc4ccc(c1)c2c34)c5nc6C(=O)NC(=Nc6n5[CH]7C[CH](O)[CH](CO[P](O)(O)=O)O7)N
InChi:InChI=1S/C28H25N6O8P/c1-13(35)33(18-9-16-7-5-14-3-2-4-15-6-8-17(10-18)23(16)22(14)15)28-30-24-25(31-27(29)32-26(24)37)34(28)21-11-19(36)20(42-21)12-41-43(38,39)40/h2-10,19-21,36H,11-12H2,1H3,(H2,38,39,40)(H3,29,31,32,37)/t19-,20+,21+/m0/s1
Definition date:2016-04-22
Last modified:2019-05-07
Release date:2016-06-01
Identifier:[(2~{R},3~{S},5~{R})-5-[2-azanyl-8-[ethanoyl(pyren-2-yl)amino]-6-oxidanylidene-1~{H}-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
T0I
T0I
Name:(2S)-2-amino-3-(2,4-dihydroxy-5-imidazol-1-yl-phenyl)propanoic acid
Formula:C12 H13 N3 O4
SMILES:N[CH](Cc1cc(n2ccnc2)c(O)cc1O)C(O)=O
InChi:InChI=1S/C12H13N3O4/c13-8(12(18)19)3-7-4-9(11(17)5-10(7)16)15-2-1-14-6-15/h1-2,4-6,8,16-17H,3,13H2,(H,18,19)/t8-/m0/s1
Definition date:2011-01-31
Last modified:2019-05-07
Identifier:(2S)-2-amino-3-(2,4-dihydroxy-5-imidazol-1-yl-phenyl)propanoic acid
EAN
EAN
Name:[(1~{S},2~{R},4~{R},6~{S},8~{R})-8-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-6-oxidanyl-9-oxatricyclo[4.3.0.0^{2,4}]nonan-2-yl] dihydrogen phosphate
Formula:C13 H17 N2 O8 P
SMILES:CC1=CN([CH]2C[C]3(O)C[CH]4C[C]4(O[P](O)(O)=O)[CH]3O2)C(=O)NC1=O
InChi:InChI=1S/C13H17N2O8P/c1-6-5-15(11(17)14-9(6)16)8-4-12(18)2-7-3-13(7,10(12)22-8)23-24(19,20)21/h5,7-8,10,18H,2-4H2,1H3,(H,14,16,17)(H2,19,20,21)/t7-,8-,10+,12+,13-/m1/s1
Definition date:2018-03-12
Last modified:2019-05-06
Release date:2018-06-06
Identifier:[(1~{S},2~{R},4~{R},6~{S},8~{R})-8-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-6-oxidanyl-9-oxatricyclo[4.3.0.0^{2,4}]nonan-2-yl] dihydrogen phosphate
N79
N79
Name:[(1S,5R,6R,8R)-6-(6-aminopurin-9-yl)spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-8-yl]methyl dihydrogen phosphate
Formula:C17 H18 B N5 O8 P
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH]4O[B-]5(OCc6ccccc56)O[CH]34
InChi:InChI=1S/C17H18BN5O8P/c19-15-12-16(21-7-20-15)23(8-22-12)17-14-13(11(29-17)6-28-32(24,25)26)30-18(31-14)10-4-2-1-3-9(10)5-27-18/h1-4,7-8,11,13-14,17H,5-6H2,(H2,19,20,21)(H2,24,25,26)/q-1/t11-,13-,14-,17-,18+/m1/s1
Definition date:2012-04-24
Last modified:2019-05-06
Identifier:[(1S,5R,6R,8R)-6-(6-aminopurin-9-yl)spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-8-yl]methyl dihydrogen phosphate
F4Q
F4Q
Name:[(1~{S},2~{R},4~{R},6~{S},8~{R})-8-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-6-oxidanyl-9-oxatricyclo[4.3.0.0^{2,4}]nonan-2-yl] dihydrogen phosphate
Formula:C13 H16 N5 O7 P
SMILES:NC1=Nc2n(cnc2C(=O)N1)[CH]3C[C]4(O)C[CH]5C[C]5(O[P](O)(O)=O)[CH]4O3
InChi:InChI=1S/C13H16N5O7P/c14-11-16-8-7(9(19)17-11)15-4-18(8)6-3-12(20)1-5-2-13(5,10(12)24-6)25-26(21,22)23/h4-6,10,20H,1-3H2,(H2,21,22,23)(H3,14,16,17,19)/t5-,6-,10+,12+,13-/m1/s1
Definition date:2018-05-30
Last modified:2019-05-06
Release date:2018-06-06
Identifier:[(1~{S},2~{R},4~{R},6~{S},8~{R})-8-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-6-oxidanyl-9-oxatricyclo[4.3.0.0^{2,4}]nonan-2-yl] dihydrogen phosphate
F7H
F7H
Name:4-azanyl-1-[(1~{S},2~{R},4~{S},6~{S},8~{R})-2,6-bis(oxidanyl)-9-oxatricyclo[4.3.0.0^{2,4}]nonan-8-yl]-5-methyl-pyrimidin-2-one
Formula:C13 H17 N3 O4
SMILES:CC1=CN([CH]2C[C]3(O)C[CH]4C[C]4(O)[CH]3O2)C(=O)N=C1N
InChi:InChI=1S/C13H17N3O4/c1-6-5-16(11(17)15-9(6)14)8-4-12(18)2-7-3-13(7,19)10(12)20-8/h5,7-8,10,18-19H,2-4H2,1H3,(H2,14,15,17)/t7-,8-,10+,12+,13-/m1/s1
Definition date:2018-06-06
Last modified:2019-05-06
Release date:2018-06-13
Identifier:4-azanyl-1-[(1~{S},2~{R},4~{S},6~{S},8~{R})-2,6-bis(oxidanyl)-9-oxatricyclo[4.3.0.0^{2,4}]nonan-8-yl]-5-methyl-pyrimidin-2-one
F7K
F7K
Name:2-azanyl-9-[(1~{S},2~{R},4~{S},6~{S},8~{R})-2,6-bis(oxidanyl)-9-oxatricyclo[4.3.0.0^{2,4}]nonan-8-yl]-1~{H}-purin-6-one
Formula:C13 H15 N5 O4
SMILES:NC1=Nc2n(cnc2C(=O)N1)[CH]3C[C]4(O)C[CH]5C[C]5(O)[CH]4O3
InChi:InChI=1S/C13H15N5O4/c14-11-16-8-7(9(19)17-11)15-4-18(8)6-3-12(20)1-5-2-13(5,21)10(12)22-6/h4-6,10,20-21H,1-3H2,(H3,14,16,17,19)/t5-,6-,10+,12+,13-/m1/s1
Definition date:2018-06-07
Last modified:2019-05-06
Release date:2018-06-13
Identifier:2-azanyl-9-[(1~{S},2~{R},4~{S},6~{S},8~{R})-2,6-bis(oxidanyl)-9-oxatricyclo[4.3.0.0^{2,4}]nonan-8-yl]-1~{H}-purin-6-one
TCJ
TCJ
Name:[(1~{S},2~{R},4~{R},6~{S},8~{R})-8-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-6-oxidanyl-9-oxatricyclo[4.3.0.0^{2,4}]nonan-2-yl] dihydrogen phosphate
Formula:C13 H18 N3 O7 P
SMILES:CC1=CN([CH]2C[C]3(O)C[CH]4C[C]4(O[P](O)(O)=O)[CH]3O2)C(=O)N=C1N
InChi:InChI=1S/C13H18N3O7P/c1-6-5-16(11(17)15-9(6)14)8-4-12(18)2-7-3-13(7,10(12)22-8)23-24(19,20)21/h5,7-8,10,18H,2-4H2,1H3,(H2,14,15,17)(H2,19,20,21)/t7-,8-,10+,12+,13-/m1/s1
Definition date:2018-03-12
Last modified:2019-05-06
Release date:2018-06-06
Identifier:[(1~{S},2~{R},4~{R},6~{S},8~{R})-8-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-6-oxidanyl-9-oxatricyclo[4.3.0.0^{2,4}]nonan-2-yl] dihydrogen phosphate
B8H
B8H
Name:[(2~{R},3~{S},4~{R},5~{S})-5-[1-methyl-2,4-bis(oxidanylidene)pyrimidin-5-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
Formula:C10 H15 N2 O9 P
SMILES:CN1C=C([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)NC1=O
InChi:InChI=1S/C10H15N2O9P/c1-12-2-4(9(15)11-10(12)16)8-7(14)6(13)5(21-8)3-20-22(17,18)19/h2,5-8,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,8+/m1/s1
Definition date:2017-09-25
Last modified:2019-05-06
Release date:2018-01-24
Identifier:[(2~{R},3~{S},4~{R},5~{S})-5-[1-methyl-2,4-bis(oxidanylidene)pyrimidin-5-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
B8K
B8K
Name:7-acetyl, guanosine-5'-monophosphate
Formula:C12 H18 N5 O9 P
SMILES:CC(=O)N1CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C3=C1C(=O)NC(=N3)N
InChi:InChI=1S/C12H18N5O9P/c1-4(18)16-3-17(9-6(16)10(21)15-12(13)14-9)11-8(20)7(19)5(26-11)2-25-27(22,23)24/h5,7-8,11,19-20H,2-3H2,1H3,(H2,22,23,24)(H3,13,14,15,21)/t5-,7-,8-,11-/m1/s1
Definition date:2017-09-25
Last modified:2019-05-06
Release date:2018-01-24
Identifier:[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-ethanoyl-6-oxidanylidene-1,8-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
B9H
B9H
Name:2'-methyl, 3-propyl, cytidine-5'-monophosphate
Formula:C13 H24 N3 O8 P
SMILES:CCCN1[CH](N)C=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2OC)C1=O
InChi:InChI=1S/C13H24N3O8P/c1-3-5-15-9(14)4-6-16(13(15)18)12-11(22-2)10(17)8(24-12)7-23-25(19,20)21/h4,6,8-12,17H,3,5,7,14H2,1-2H3,(H2,19,20,21)/t8-,9-,10-,11-,12-/m1/s1
Definition date:2017-09-26
Last modified:2019-05-06
Release date:2018-01-24
Identifier:[(2~{R},3~{R},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-3-propyl-4~{H}-pyrimidin-1-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
SXE
SXE
Name:O-{(S)-ETHOXY[(1-METHYLETHYL)AMINO]PHOSPHORYL}-L-SERINE
Formula:C8 H19 N2 O5 P
SMILES:O=P(OCC)(OCC(N)C(=O)O)NC(C)C
InChi:InChI=1S/C8H19N2O5P/c1-4-14-16(13,10-6(2)3)15-5-7(9)8(11)12/h6-7H,4-5,9H2,1-3H3,(H,10,13)(H,11,12)/t7-,16-/m0/s1
Definition date:2007-02-13
Last modified:2019-05-06
Identifier:O-{(S)-ethoxy[(1-methylethyl)amino]phosphoryl}-L-serine
G3S
G3S
Name:4-{2-[(2,3-dioxo-1-pentyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]ethyl}benzoic acid
Formula:C22 H23 N O4 S
SMILES:C(c1ccc(C(O)=O)cc1)CSc3ccc2c(C(C(=O)N2CCCCC)=O)c3
InChi:InChI=1S/C22H23NO4S/c1-2-3-4-12-23-19-10-9-17(14-18(19)20(24)21(23)25)28-13-11-15-5-7-16(8-6-15)22(26)27/h5-10,14H,2-4,11-13H2,1H3,(H,26,27)
Definition date:2018-05-04
Last modified:2019-05-03
Release date:2019-05-08
Identifier:4-{2-[(2,3-dioxo-1-pentyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]ethyl}benzoic acid

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