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A5G

A5G
Name:	1-[(4S)-5-(2,4-difluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-4-methylpiperidin-4-amine
Formula:	C16 H17 F2 N5 S
SMILES:	Fc1ccc(c2cnc3sc(nn23)N2CCC(C)(N)CC2)c(F)c1
InChi:	InChI=1S/C16H17F2N5S/c1-16(19)4-6-22(7-5-16)15-21-23-13(9-20-14(23)24-15)11-3-2-10(17)8-12(11)18/h2-3,8-9H,4-7,19H2,1H3
Synonyms:	INE963
Definition date:	2021-11-08
Last modified:	2021-12-24
Release date:	2021-12-29
Identifier:	1-[(4S)-5-(2,4-difluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-4-methylpiperidin-4-amine

7V5

7V5
Name:	~{N}-(5~{H}-indolo[3,2-b]quinolin-11-yl)-~{N}',~{N}'-dimethyl-propane-1,3-diamine
Formula:	C20 H24 N4
SMILES:	C[NH+](C)CCCNc1c2[nH]c3ccccc3c2[nH+]c4ccccc14
InChi:	InChI=1S/C20H22N4/c1-24(2)13-7-12-21-18-14-8-3-5-10-16(14)22-19-15-9-4-6-11-17(15)23-20(18)19/h3-6,8-11,23H,7,12-13H2,1-2H3,(H,21,22)/p+2
Definition date:	2021-09-07
Last modified:	2021-12-24
Release date:	2021-12-29
Identifier:	3-(10~{H}-indolo[3,2-b]quinolin-5-ium-11-ylamino)propyl-dimethyl-azanium

ZNC

ZNC
Name:	3-[1-(3-phenylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine
Formula:	C21 H23 N3
SMILES:	C(CCN1CC=C(CC1)c1c[NH]c2ncccc21)c1ccccc1
InChi:	InChI=1S/C21H23N3/c1-2-6-17(7-3-1)8-5-13-24-14-10-18(11-15-24)20-16-23-21-19(20)9-4-12-22-21/h1-4,6-7,9-10,12,16H,5,8,11,13-15H2,(H,22,23)
Definition date:	2021-03-31
Last modified:	2021-12-10
Release date:	2021-12-15
Identifier:	3-[1-(3-phenylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine

H9O

H9O
Name:	2-[(3R)-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]prop-2-enoic acid
Formula:	C10 H9 B O4
SMILES:	OB1O[CH](C(=C)C(O)=O)c2ccccc12
InChi:	InChI=1S/C10H9BO4/c1-6(10(12)13)9-7-4-2-3-5-8(7)11(14)15-9/h2-5,9,14H,1H2,(H,12,13)/t9-/m0/s1
Definition date:	2020-12-08
Last modified:	2021-12-10
Release date:	2021-12-15
Identifier:	2-[(3~{R})-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]prop-2-enoic acid

SSQ

SSQ
Name:	6-((2-chlorophenyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one
Formula:	C11 H7 Cl N4 O S
SMILES:	Clc1ccccc1SC2=NN3C(=O)NN=C3C=C2
InChi:	InChI=1S/C11H7ClN4OS/c12-7-3-1-2-4-8(7)18-10-6-5-9-13-14-11(17)16(9)15-10/h1-6H,(H,14,17)
Synonyms:	6-(2-chlorophenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
Definition date:	2020-11-30
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	6-(2-chlorophenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one

SSW

SSW
Name:	6-((3-(trifluoromethoxy)phenyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one
Formula:	C12 H7 F3 N4 O2 S
SMILES:	FC(F)(F)Oc1cccc(SC2=NN3C(=O)NN=C3C=C2)c1
InChi:	InChI=1S/C12H7F3N4O2S/c13-12(14,15)21-7-2-1-3-8(6-7)22-10-5-4-9-16-17-11(20)19(9)18-10/h1-6H,(H,17,20)
Synonyms:	6-[3-(trifluoromethyloxy)phenyl]sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
Definition date:	2020-11-30
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	6-[3-(trifluoromethyloxy)phenyl]sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one

STK

STK
Name:	3-(3-chlorophenyl)sulfanyl-1$l^{4},2,7,8-tetrazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-9-one
Formula:	C11 H7 Cl N4 O S
SMILES:	Clc1cccc(SC2=NN3C(=O)NN=C3C=C2)c1
InChi:	InChI=1S/C11H7ClN4OS/c12-7-2-1-3-8(6-7)18-10-5-4-9-13-14-11(17)16(9)15-10/h1-6H,(H,14,17)
Definition date:	2020-12-01
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	6-(3-chlorophenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one

SUQ

SUQ
Name:	6-((4-chlorophenyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one
Formula:	C11 H7 Cl N4 O S
SMILES:	Clc1ccc(SC2=NN3C(=O)NN=C3C=C2)cc1
InChi:	InChI=1S/C11H7ClN4OS/c12-7-1-3-8(4-2-7)18-10-6-5-9-13-14-11(17)16(9)15-10/h1-6H,(H,14,17)
Synonyms:	6-(4-chlorophenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
Definition date:	2020-12-01
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	6-(4-chlorophenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one

SUT

SUT
Name:	6-(m-tolylthio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one
Formula:	C12 H10 N4 O S
SMILES:	Cc1cccc(SC2=NN3C(=O)NN=C3C=C2)c1
InChi:	InChI=1S/C12H10N4OS/c1-8-3-2-4-9(7-8)18-11-6-5-10-13-14-12(17)16(10)15-11/h2-7H,1H3,(H,14,17)
Synonyms:	6-(3-methylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
Definition date:	2020-12-01
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	6-(3-methylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one

VUS

VUS
Name:	3-[(3~{a}~{S},4~{S},6~{a}~{R})-4-carboxy-2,3,4,5,6,6~{a}-hexahydro-1~{H}-pyrrolo[2,3-c]pyrrol-3~{a}-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
Formula:	C10 H20 B N2 O5
SMILES:	O=C(O)C1NCC2NCCC12CCC[B-](O)(O)O
InChi:	InChI=1S/C10H20BN2O5/c14-9(15)8-10(2-1-4-11(16,17)18)3-5-12-7(10)6-13-8/h7-8,12-13,16-18H,1-6H2,(H,14,15)/q-1/t7-,8+,10-/m0/s1
Definition date:	2020-09-16
Last modified:	2021-12-01
Release date:	2021-12-01
Identifier:	{3-[(3aS,4S,6aR)-4-carboxyhexahydropyrrolo[3,4-b]pyrrol-3a(1H)-yl]propyl}(trihydroxido)borate(1-)

VUV

VUV
Name:	3-[(2~{S},3~{R})-2-carboxypyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
Formula:	C8 H17 B N O5
SMILES:	O=C(O)C1NCCC1CCC[B-](O)(O)O
InChi:	InChI=1S/C8H17BNO5/c11-8(12)7-6(3-5-10-7)2-1-4-9(13,14)15/h6-7,10,13-15H,1-5H2,(H,11,12)/q-1/t6-,7+/m1/s1
Definition date:	2020-09-16
Last modified:	2021-12-01
Release date:	2021-12-01
Identifier:	{3-[(2S,3R)-2-carboxypyrrolidin-3-yl]propyl}(trihydroxido)borate(1-)

VUY

VUY
Name:	3-[(1~{S},2~{S},5~{R})-2-carboxy-6-thia-3-azabicyclo[3.2.0]heptan-1-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
Formula:	C9 H17 B N O5 S
SMILES:	O=C(O)C1NCC2SCC12CCC[B-](O)(O)O
InChi:	InChI=1S/C9H17BNO5S/c12-8(13)7-9(2-1-3-10(14,15)16)5-17-6(9)4-11-7/h6-7,11,14-16H,1-5H2,(H,12,13)/q-1/t6-,7+,9-/m0/s1
Definition date:	2020-09-16
Last modified:	2021-12-01
Release date:	2021-10-06
Identifier:	{3-[(1S,2S,5R)-2-carboxy-6-thia-3-azabicyclo[3.2.0]heptan-1-yl]propyl}(trihydroxido)borate(1-)

VV1

VV1
Name:	3-[(1~{S},2~{S},5~{R})-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
Formula:	C9 H18 B N2 O5
SMILES:	O=C(O)C1NCC2NCC12CCC[B-](O)(O)O
InChi:	InChI=1S/C9H18BN2O5/c13-8(14)7-9(2-1-3-10(15,16)17)5-12-6(9)4-11-7/h6-7,11-12,15-17H,1-5H2,(H,13,14)/q-1/t6-,7+,9-/m0/s1
Definition date:	2020-09-16
Last modified:	2021-12-01
Release date:	2021-12-01
Identifier:	{3-[(1S,2S,5R)-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl}(trihydroxido)borate(1-)

VV4

VV4
Name:	3-[(1~{R},5~{S},8~{R})-5-carboxy-2,6-diazabicyclo[3.2.1]octan-8-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
Formula:	C10 H20 B N2 O5
SMILES:	O[B-](O)(O)CCCC1C2NCCC1(NC2)C(=O)O
InChi:	InChI=1S/C10H20BN2O5/c14-9(15)10-3-5-12-8(6-13-10)7(10)2-1-4-11(16,17)18/h7-8,12-13,16-18H,1-6H2,(H,14,15)/q-1/t7-,8+,10+/m1/s1
Definition date:	2020-09-16
Last modified:	2021-12-01
Release date:	2021-12-01
Identifier:	{3-[(1R,5S,8R)-5-carboxy-2,6-diazabicyclo[3.2.1]octan-8-yl]propyl}(trihydroxido)borate(1-)

SKN

SKN
Name:	((R)-2-(3-ethylphenyl)-1-((S)-3-phenyl-2-(pyrazine-2-carboxamido)propanamido)ethyl)boronic acid
Formula:	C24 H27 B N4 O4
SMILES:	CCc1cccc(C[CH](NC(=O)[CH](Cc2ccccc2)NC(=O)c3cnccn3)B(O)O)c1
InChi:	InChI=1S/C24H27BN4O4/c1-2-17-9-6-10-19(13-17)15-22(25(32)33)29-23(30)20(14-18-7-4-3-5-8-18)28-24(31)21-16-26-11-12-27-21/h3-13,16,20,22,32-33H,2,14-15H2,1H3,(H,28,31)(H,29,30)/t20-,22-/m0/s1
Synonyms:	[(1~{R})-2-(3-ethylphenyl)-1-[[(2~{S})-3-phenyl-2-(pyrazin-2-ylcarbonylamino)propanoyl]amino]ethyl]boronic acid
Definition date:	2020-11-23
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	[(1~{R})-2-(3-ethylphenyl)-1-[[(2~{S})-3-phenyl-2-(pyrazin-2-ylcarbonylamino)propanoyl]amino]ethyl]boronic acid

J93

J93
Name:	4-[(~{Z})-1-cyano-2-[5-[2-hydroxyethyl(methyl)amino]thieno[3,2-b]thiophen-2-yl]ethenyl]benzenecarbonitrile
Formula:	C19 H15 N3 O S2
SMILES:	CN(CCO)c1sc2cc(sc2c1)C=C(C#N)c3ccc(cc3)C#N
InChi:	InChI=1S/C19H15N3OS2/c1-22(6-7-23)19-10-18-17(25-19)9-16(24-18)8-15(12-21)14-4-2-13(11-20)3-5-14/h2-5,8-10,23H,6-7H2,1H3/b15-8+
Definition date:	2021-04-26
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	4-[(~{Z})-1-cyano-2-[5-[2-hydroxyethyl(methyl)amino]thieno[3,2-b]thiophen-2-yl]ethenyl]benzenecarbonitrile

H7R

H7R
Name:	7-methoxy-2-methylsulfanyl-9-(piperidin-4-ylmethylsulfanyl)-[1,3]thiazolo[5,4-b]quinoline
Formula:	C18 H21 N3 O S3
SMILES:	COc1ccc2nc3sc(SC)nc3c(SCC4CCNCC4)c2c1
InChi:	InChI=1S/C18H21N3OS3/c1-22-12-3-4-14-13(9-12)16(24-10-11-5-7-19-8-6-11)15-17(20-14)25-18(21-15)23-2/h3-4,9,11,19H,5-8,10H2,1-2H3
Definition date:	2020-11-24
Last modified:	2021-11-12
Release date:	2021-11-17
Identifier:	7-methoxy-2-methylsulfanyl-9-(piperidin-4-ylmethylsulfanyl)-[1,3]thiazolo[5,4-b]quinoline

6IT

6IT
Name:	~{N}1-(3-chloranyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-~{N}4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
Formula:	C16 H16 Cl F3 N8
SMILES:	FC(F)(F)c1nccc(N[CH]2CC[CH](CC2)Nc3ccc4nnc(Cl)n4n3)n1
InChi:	InChI=1S/C16H16ClF3N8/c17-15-26-25-13-6-5-12(27-28(13)15)23-10-3-1-9(2-4-10)22-11-7-8-21-14(24-11)16(18,19)20/h5-10H,1-4H2,(H,23,27)(H,21,22,24)/t9-,10+
Definition date:	2021-08-02
Last modified:	2021-11-12
Release date:	2021-11-17
Identifier:	~{N}1-(3-chloranyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-~{N}4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine

1I0

1I0
Name:	3-[4-(5-chloropyridin-3-yl)-2-[(4aR,7aR)-hexahydrocyclopenta[b][1,4]oxazin-4(4aH)-yl]-3-{[(1r,4R)-4-methylcyclohexyl]methyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one
Formula:	C28 H32 Cl N7 O3
SMILES:	CC1CCC(CC1)Cn1c2c(nc(cc2nc1N1CCOC2CCCC21)C=1NC(=O)ON=1)c1cc(Cl)cnc1
InChi:	InChI=1S/C28H32ClN7O3/c1-16-5-7-17(8-6-16)15-36-25-20(32-27(36)35-9-10-38-23-4-2-3-22(23)35)12-21(26-33-28(37)39-34-26)31-24(25)18-11-19(29)14-30-13-18/h11-14,16-17,22-23H,2-10,15H2,1H3,(H,33,34,37)/t16-,17-,22-,23-/m1/s1
Definition date:	2021-06-22
Last modified:	2021-11-05
Release date:	2021-11-10
Identifier:	3-[4-(5-chloropyridin-3-yl)-2-[(4aR,7aR)-hexahydrocyclopenta[b][1,4]oxazin-4(4aH)-yl]-3-{[(1r,4R)-4-methylcyclohexyl]methyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one

86C

86C
Name:	4-[5-(2-chloro-6-fluoroanilino)-6-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl]-N-(oxetan-3-yl)thiophene-2-carboxamide
Formula:	C21 H17 Cl F N5 O2 S
SMILES:	Fc1cccc(Cl)c1Nc1cc2cnn(c3cc(sc3)C(=O)NC3COC3)c2nc1C
InChi:	InChI=1S/C21H17ClFN5O2S/c1-11-17(27-19-15(22)3-2-4-16(19)23)5-12-7-24-28(20(12)25-11)14-6-18(31-10-14)21(29)26-13-8-30-9-13/h2-7,10,13,27H,8-9H2,1H3,(H,26,29)
Definition date:	2021-09-08
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	4-[5-(2-chloro-6-fluoroanilino)-6-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl]-N-(oxetan-3-yl)thiophene-2-carboxamide

UT5

UT5
Name:	N-((1R,3R)-3-(7-(4-fluoro-2-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-yl)cyclopentyl)acetamide
Formula:	C20 H21 F N4 O2
SMILES:	COc1cc(F)ccc1c2ccnc3nc([nH]c23)[CH]4CC[CH](C4)NC(C)=O
InChi:	InChI=1S/C20H21FN4O2/c1-11(26)23-14-5-3-12(9-14)19-24-18-16(7-8-22-20(18)25-19)15-6-4-13(21)10-17(15)27-2/h4,6-8,10,12,14H,3,5,9H2,1-2H3,(H,23,26)(H,22,24,25)/t12-,14-/m1/s1
Synonyms:	~{N}-[(1~{R},3~{R})-3-[7-(4-fluoranyl-2-methoxy-phenyl)-1~{H}-imidazo[4,5-b]pyridin-2-yl]cyclopentyl]ethanamide
Definition date:	2021-03-17
Last modified:	2021-10-22
Release date:	2021-10-27
Identifier:	~{N}-[(1~{R},3~{R})-3-[7-(4-fluoranyl-2-methoxy-phenyl)-1~{H}-imidazo[4,5-b]pyridin-2-yl]cyclopentyl]ethanamide

37I

37I
Name:	4-[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-N-methylpyridin-2-amine
Formula:	C17 H21 Cl N8
SMILES:	CC1(N)CCN(CC1)c1nc2[NH]nc(c2nc1)c1ccnc(NC)c1Cl
InChi:	InChI=1S/C17H21ClN8/c1-17(19)4-7-26(8-5-17)11-9-22-14-13(24-25-16(14)23-11)10-3-6-21-15(20-2)12(10)18/h3,6,9H,4-5,7-8,19H2,1-2H3,(H,20,21)(H,23,24,25)
Definition date:	2021-06-30
Last modified:	2021-10-22
Release date:	2021-10-27
Identifier:	4-[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-N-methylpyridin-2-amine

1AS

1AS
Name:	(~{E})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
Formula:	C35 H33 F O8
SMILES:	COc1c(CC=C(C)C)c2C(=O)c3c(Oc2cc1OCc4ccc(F)cc4)cc5OC(C)(C)C=Cc5c3OCC=CC(O)=O
InChi:	InChI=1S/C35H33FO8/c1-20(2)8-13-24-30-26(18-28(33(24)40-5)42-19-21-9-11-22(36)12-10-21)43-27-17-25-23(14-15-35(3,4)44-25)34(31(27)32(30)39)41-16-6-7-29(37)38/h6-12,14-15,17-18H,13,16,19H2,1-5H3,(H,37,38)/b7-6+
Definition date:	2021-06-17
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	(~{E})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid

1GF

1GF
Name:	(~{Z})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
Formula:	C35 H33 F O8
SMILES:	COc1c(CC=C(C)C)c2C(=O)c3c(Oc2cc1OCc4ccc(F)cc4)cc5OC(C)(C)C=Cc5c3OCC=CC(O)=O
InChi:	InChI=1S/C35H33FO8/c1-20(2)8-13-24-30-26(18-28(33(24)40-5)42-19-21-9-11-22(36)12-10-21)43-27-17-25-23(14-15-35(3,4)44-25)34(31(27)32(30)39)41-16-6-7-29(37)38/h6-12,14-15,17-18H,13,16,19H2,1-5H3,(H,37,38)/b7-6-
Definition date:	2021-06-21
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	(~{Z})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid

0X8

0X8
Name:	(~{E})-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
Formula:	C28 H28 O8
SMILES:	COc1c(O)cc2Oc3cc4OC(C)(C)C=Cc4c(OCC=CC(O)=O)c3C(=O)c2c1CC=C(C)C
InChi:	InChI=1S/C28H28O8/c1-15(2)8-9-17-23-20(13-18(29)26(17)33-5)35-21-14-19-16(10-11-28(3,4)36-19)27(24(21)25(23)32)34-12-6-7-22(30)31/h6-8,10-11,13-14,29H,9,12H2,1-5H3,(H,30,31)/b7-6+
Definition date:	2021-06-17
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	(~{E})-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid

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