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KUG
KUG
Name:[(1R,2S)-2-(benzenecarbonyl)cyclopentyl]acetic acid
Formula:C14 H16 O3
SMILES:C2CCC(C(c1ccccc1)=O)C2CC(O)=O
InChi:InChI=1S/C14H16O3/c15-13(16)9-11-7-4-8-12(11)14(17)10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,16)/t11-,12+/m1/s1
Definition date:2019-01-16
Last modified:2020-01-17
Release date:2020-01-22
Identifier:[(1R,2S)-2-(benzenecarbonyl)cyclopentyl]acetic acid
KXG
KXG
Name:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-sulfanyl-oxolan-2-yl]methyl hydrogen phosphate
Formula:C15 H23 N5 O13 P2 S
SMILES:C2(C(C(C(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)S)O)O)O2)O)O)n4c3c(c(ncn3)N)nc4
InChi:InChI=1S/C15H23N5O13P2S/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(31-14)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(36)32-6/h3-6,8-11,14-15,21-24,36H,1-2H2,(H,25,26)(H,27,28)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
Definition date:2019-01-23
Last modified:2020-01-17
Release date:2020-01-22
Identifier:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-3,4-dihydroxy-5-sulfanyltetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
KXJ
KXJ
Name:N~2~-[3-(2-hydroxyethoxy)propanoyl]-N-phenyl-N~6~-tetradecanethioyl-L-lysinamide
Formula:C31 H53 N3 O4 S
SMILES:C(Nc1ccccc1)(=O)C(CCCCNC(CCCCCCCCCCCCC)=S)NC(=O)CCOCCO
InChi:InChI=1S/C31H53N3O4S/c1-2-3-4-5-6-7-8-9-10-11-15-21-30(39)32-23-17-16-20-28(34-29(36)22-25-38-26-24-35)31(37)33-27-18-13-12-14-19-27/h12-14,18-19,28,35H,2-11,15-17,20-26H2,1H3,(H,32,39)(H,33,37)(H,34,36)/t28-/m0/s1
Definition date:2019-01-23
Last modified:2020-01-17
Release date:2020-01-22
Identifier:N~2~-[3-(2-hydroxyethoxy)propanoyl]-N-phenyl-N~6~-tetradecanethioyl-L-lysinamide
N72
N72
Name:(2~{R})-2-[[(3~{R},4~{R},5~{S})-3,4,5,6-tetrakis(oxidanyl)-2-oxidanylidene-hexyl]amino]pentanedioic acid
Formula:C11 H19 N O9
SMILES:OC[CH](O)[CH](O)[CH](O)C(=O)CN[CH](CCC(O)=O)C(O)=O
InChi:InChI=1S/C11H19NO9/c13-4-7(15)10(19)9(18)6(14)3-12-5(11(20)21)1-2-8(16)17/h5,7,9-10,12-13,15,18-19H,1-4H2,(H,16,17)(H,20,21)/t5-,7+,9+,10-/m1/s1
Definition date:2019-11-14
Last modified:2020-01-17
Release date:2020-01-22
Identifier:(2~{R})-2-[[(3~{R},4~{R},5~{S})-3,4,5,6-tetrakis(oxidanyl)-2-oxidanylidene-hexyl]amino]pentanedioic acid
N7T
N7T
Name:(2~{S})-2-[[(3~{S},4~{R},5~{R})-3,4,5,6-tetrakis(oxidanyl)-2-oxidanylidene-hexyl]amino]pentanedioic acid
Formula:C11 H19 N O9
SMILES:OC[CH](O)[CH](O)[CH](O)C(=O)CN[CH](CCC(O)=O)C(O)=O
InChi:InChI=1S/C11H19NO9/c13-4-7(15)10(19)9(18)6(14)3-12-5(11(20)21)1-2-8(16)17/h5,7,9-10,12-13,15,18-19H,1-4H2,(H,16,17)(H,20,21)/t5-,7+,9+,10+/m0/s1
Definition date:2019-11-14
Last modified:2020-01-17
Release date:2020-01-22
Identifier:(2~{S})-2-[[(3~{S},4~{R},5~{R})-3,4,5,6-tetrakis(oxidanyl)-2-oxidanylidene-hexyl]amino]pentanedioic acid
OZ4
OZ4
Name:(7aS,12S,12aR,13aS)-3,3,12,14,14-pentamethyl-3,7,11,12,13,13a,14,15-octahydro-8H,10H-7a,12a-(epiminomethano)indolizino[6,7-h]pyrano[3,2-a]carbazol-16-one
Formula:C27 H33 N3 O2
SMILES:C421C(C)CCN1CC3(NC2=O)Cc5c(C(C3C4)(C)C)nc6c5ccc7OC(C=Cc67)(C)C
InChi:InChI=1S/C27H33N3O2/c1-15-9-11-30-14-26-12-18-16-6-7-19-17(8-10-24(2,3)32-19)21(16)28-22(18)25(4,5)20(26)13-27(15,30)23(31)29-26/h6-8,10,15,20,28H,9,11-14H2,1-5H3,(H,29,31)/t15-,20-,26+,27+/m0/s1
Definition date:2019-07-22
Last modified:2020-01-17
Release date:2020-01-22
Identifier:(7aS,12S,12aR,13aS)-3,3,12,14,14-pentamethyl-3,7,11,12,13,13a,14,15-octahydro-8H,10H-7a,12a-(epiminomethano)indolizino[6,7-h]pyrano[3,2-a]carbazol-16-one
OZ7
OZ7
Name:(8aS,13S,13aR,14aS)-4,4,13,15,15-pentamethyl-12,13,14,14a,15,16-hexahydro-4H,8H,9H,11H-8a,13a-(epiminomethano)[1,4]dioxepino[2,3-a]indolizino[6,7-h]carbazol-17-one
Formula:C27 H33 N3 O3
SMILES:C127C(CCN1CC6(NC2=O)Cc5c3c(c4OC=CC(C)(C)Oc4cc3)nc5C(C)(C)C6C7)C
InChi:InChI=1S/C27H33N3O3/c1-15-8-10-30-14-26-12-17-16-6-7-18-21(32-11-9-24(2,3)33-18)20(16)28-22(17)25(4,5)19(26)13-27(15,30)23(31)29-26/h6-7,9,11,15,19,28H,8,10,12-14H2,1-5H3,(H,29,31)/t15-,19-,26+,27+/m0/s1
Definition date:2019-07-22
Last modified:2020-01-17
Release date:2020-01-22
Identifier:(8aS,13S,13aR,14aS)-4,4,13,15,15-pentamethyl-12,13,14,14a,15,16-hexahydro-4H,8H,9H,11H-8a,13a-(epiminomethano)[1,4]dioxepino[2,3-a]indolizino[6,7-h]carbazol-17-one
OZA
OZA
Name:(5aS,12aS,13aS)-9-bromo-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one
Formula:C21 H24 Br N3 O
SMILES:C314NC(C2(CCCN2C1)CC3C(c5c(C4)c6c(n5)cc(cc6)Br)(C)C)=O
InChi:InChI=1S/C21H24BrN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-5-4-12(22)8-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1
Definition date:2019-07-22
Last modified:2020-01-17
Release date:2020-01-22
Identifier:(5aS,12aS,13aS)-9-bromo-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one
M2E
M2E
Name:(4-chlorophenyl)-[(3~{S})-3-oxidanylpiperidin-1-yl]methanone
Formula:C12 H14 Cl N O2
SMILES:O[CH]1CCCN(C1)C(=O)c2ccc(Cl)cc2
InChi:InChI=1S/C12H14ClNO2/c13-10-5-3-9(4-6-10)12(16)14-7-1-2-11(15)8-14/h3-6,11,15H,1-2,7-8H2/t11-/m0/s1
Definition date:2019-10-02
Last modified:2020-01-17
Release date:2020-01-22
Identifier:(4-chlorophenyl)-[(3~{S})-3-oxidanylpiperidin-1-yl]methanone
M2H
M2H
Name:3,5-dimethyl-1~{H}-pyrrole-2-carbonitrile
Formula:C7 H8 N2
SMILES:Cc1[nH]c(C#N)c(C)c1
InChi:InChI=1S/C7H8N2/c1-5-3-6(2)9-7(5)4-8/h3,9H,1-2H3
Definition date:2019-10-02
Last modified:2020-01-17
Release date:2020-01-22
Identifier:3,5-dimethyl-1~{H}-pyrrole-2-carbonitrile
M2K
M2K
Name:4,5,6,7-tetrahydro-2~{H}-indazole-3-carboxylic acid
Formula:C8 H10 N2 O2
SMILES:OC(=O)c1[nH]nc2CCCCc12
InChi:InChI=1S/C8H10N2O2/c11-8(12)7-5-3-1-2-4-6(5)9-10-7/h1-4H2,(H,9,10)(H,11,12)
Definition date:2019-10-02
Last modified:2020-01-17
Release date:2020-01-22
Identifier:4,5,6,7-tetrahydro-2~{H}-indazole-3-carboxylic acid
AQ6
AQ6
Name:4-[[4-azanyl-3-(4-cyclohexylpiperazin-1-yl)-9,10-bis(oxidanylidene)anthracen-1-yl]amino]benzoic acid
Formula:C31 H32 N4 O4
SMILES:Nc1c(cc(Nc2ccc(cc2)C(O)=O)c3C(=O)c4ccccc4C(=O)c13)N5CCN(CC5)C6CCCCC6
InChi:InChI=1S/C31H32N4O4/c32-28-25(35-16-14-34(15-17-35)21-6-2-1-3-7-21)18-24(33-20-12-10-19(11-13-20)31(38)39)26-27(28)30(37)23-9-5-4-8-22(23)29(26)36/h4-5,8-13,18,21,33H,1-3,6-7,14-17,32H2,(H,38,39)
Definition date:2018-11-15
Last modified:2020-01-17
Release date:2020-01-22
Identifier:4-[[4-azanyl-3-(4-cyclohexylpiperazin-1-yl)-9,10-bis(oxidanylidene)anthracen-1-yl]amino]benzoic acid
BS6
BS6
Name:2-methoxy-N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxidanylidene-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide
Formula:C23 H25 N5 O4 S
SMILES:COc1ccccc1[S](=O)(=O)Nc2ccc3N(C)C(=O)c4cc(nc2c34)N5CCN(C)CC5
InChi:InChI=1S/C23H25N5O4S/c1-26-10-12-28(13-11-26)20-14-15-21-17(27(2)23(15)29)9-8-16(22(21)24-20)25-33(30,31)19-7-5-4-6-18(19)32-3/h4-9,14,25H,10-13H2,1-3H3
Definition date:2019-03-06
Last modified:2020-01-17
Release date:2020-01-22
Identifier:2-methoxy-~{N}-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxidanylidene-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide
BT0
BT0
Name:2-methoxy-N-(1-methyl-2-oxidanylidene-benzo[cd]indol-6-yl)benzenesulfonamide
Formula:C19 H16 N2 O4 S
SMILES:COc1ccccc1[S](=O)(=O)Nc2ccc3N(C)C(=O)c4cccc2c34
InChi:InChI=1S/C19H16N2O4S/c1-21-15-11-10-14(12-6-5-7-13(18(12)15)19(21)22)20-26(23,24)17-9-4-3-8-16(17)25-2/h3-11,20H,1-2H3
Definition date:2019-03-07
Last modified:2020-01-17
Release date:2020-01-22
Identifier:2-methoxy-~{N}-(1-methyl-2-oxidanylidene-benzo[cd]indol-6-yl)benzenesulfonamide
JPE
JPE
Name:[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-pyridin-3-yl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]sulfamate
Formula:C18 H22 N8 O8 S
SMILES:N[CH](CO)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc(nc23)c4cccnc4
InChi:InChI=1S/C18H22N8O8S/c19-9(5-27)17(30)25-35(31,32)33-6-10-12(28)13(29)18(34-10)26-7-22-11-14(20)23-15(24-16(11)26)8-2-1-3-21-4-8/h1-4,7,9-10,12-13,18,27-29H,5-6,19H2,(H,25,30)(H2,20,23,24)/t9-,10+,12+,13+,18+/m0/s1
Definition date:2019-03-14
Last modified:2020-01-17
Release date:2020-01-22
Identifier:[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-pyridin-3-yl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]sulfamate
JPT
JPT
Name:6-(hydroxymethyl)-3-oxidanyl-2-(thiophen-3-ylmethyl)pyran-4-one
Formula:C11 H10 O4 S
SMILES:OCC1=CC(=O)C(=C(Cc2cscc2)O1)O
InChi:InChI=1S/C11H10O4S/c12-5-8-4-9(13)11(14)10(15-8)3-7-1-2-16-6-7/h1-2,4,6,12,14H,3,5H2
Definition date:2019-03-15
Last modified:2020-01-17
Release date:2020-01-22
Identifier:6-(hydroxymethyl)-3-oxidanyl-2-(thiophen-3-ylmethyl)pyran-4-one
8D0
8D0
Name:(6~{a}~{R},9~{R},10~{a}~{R})-9-(hydroxymethyl)-3-(8-isothiocyanato-2-methyl-octan-2-yl)-6,6-dimethyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromen-1-ol
Formula:C26 H39 N O3 S
SMILES:CC(C)(CCCCCCN=C=S)c1cc(O)c2[CH]3C[CH](CO)CC[CH]3C(C)(C)Oc2c1
InChi:InChI=1S/C26H39NO3S/c1-25(2,11-7-5-6-8-12-27-17-31)19-14-22(29)24-20-13-18(16-28)9-10-21(20)26(3,4)30-23(24)15-19/h14-15,18,20-21,28-29H,5-13,16H2,1-4H3/t18-,20-,21-/m1/s1
Definition date:2017-06-12
Last modified:2020-01-16
Release date:2017-07-12
Identifier:(6~{a}~{R},9~{R},10~{a}~{R})-9-(hydroxymethyl)-3-(8-isothiocyanato-2-methyl-octan-2-yl)-6,6-dimethyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromen-1-ol
HT5
HT5
Name:(4S)-4-(decanoylamino)-5-hydroxy-3,4-dihydro-2H-thiophenium
Formula:C14 H25 N O2 S
SMILES:O=C(NC1C(O)=[S+]CC1)CCCCCCCCC
InChi:InChI=1S/C14H25NO2S/c1-2-3-4-5-6-7-8-9-13(16)15-12-10-11-18-14(12)17/h12H,2-11H2,1H3,(H,15,16)/t12-/m0/s1
Definition date:2007-09-19
Last modified:2020-01-14
Identifier:(4S)-4-(decanoylamino)-5-hydroxy-3,4-dihydro-2H-thiophenium
IHQ
IHQ
Name:2-heptyl-3-iodanyl-1-oxidanyl-quinolin-4-one
Formula:C16 H20 I N O2
SMILES:CCCCCCCC1=C(I)C(=O)c2ccccc2N1O
InChi:InChI=1S/C16H20INO2/c1-2-3-4-5-6-11-14-15(17)16(19)12-9-7-8-10-13(12)18(14)20/h7-10,20H,2-6,11H2,1H3
Definition date:2019-09-06
Last modified:2020-01-10
Release date:2020-01-15
Identifier:2-heptyl-3-iodanyl-1-oxidanyl-quinolin-4-one
ZI1
ZI1
Name:3-[(1R)-1-[5-bromanyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-bis(fluoranyl)benzamide
Formula:C19 H12 Br F5 N2 O3
SMILES:C[CH](Oc1ccc(F)c(C(N)=O)c1F)c2oc(Br)c(n2)c3ccc(cc3)C(F)(F)F
InChi:InChI=1S/C19H12BrF5N2O3/c1-8(29-12-7-6-11(21)13(14(12)22)17(26)28)18-27-15(16(20)30-18)9-2-4-10(5-3-9)19(23,24)25/h2-8H,1H3,(H2,26,28)/t8-/m1/s1
Definition date:2019-09-10
Last modified:2020-01-10
Release date:2020-01-15
Identifier:3-[(1~{R})-1-[5-bromanyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-bis(fluoranyl)benzamide
E4O
E4O
Name:(2S,3R)-2-azanyl-N-[(E)-4-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]but-2-enyl]-3-oxidanyl-butanamide
Formula:C16 H18 Cl2 N4 O3
SMILES:C[CH](O)[CH](N)C(=O)NCC=CCN1C=Nc2cc(Cl)c(Cl)cc2C1=O
InChi:InChI=1S/C16H18Cl2N4O3/c1-9(23)14(19)15(24)20-4-2-3-5-22-8-21-13-7-12(18)11(17)6-10(13)16(22)25/h2-3,6-9,14,23H,4-5,19H2,1H3,(H,20,24)/b3-2+/t9-,14+/m1/s1
Definition date:2019-10-10
Last modified:2020-01-10
Release date:2020-01-15
Identifier:(2~{S},3~{R})-2-azanyl-~{N}-[(~{E})-4-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]but-2-enyl]-3-oxidanyl-butanamide
JU5
JU5
Name:~{N}-[[(3~{S})-1-[[2-[7-(diethylamino)-2-oxidanylidene-chromen-3-yl]-1,3-thiazol-4-yl]methyl]piperidin-3-yl]methyl]-~{N}-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide
Formula:C38 H45 N5 O3 S
SMILES:CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3scc(CN4CCC[CH](C4)CN(CCN(C)C)C(=O)c5ccc6ccccc6c5)n3
InChi:InChI=1S/C38H45N5O3S/c1-5-42(6-2)33-16-15-30-21-34(38(45)46-35(30)22-33)36-39-32(26-47-36)25-41-17-9-10-27(23-41)24-43(19-18-40(3)4)37(44)31-14-13-28-11-7-8-12-29(28)20-31/h7-8,11-16,20-22,26-27H,5-6,9-10,17-19,23-25H2,1-4H3/t27-/m0/s1
Definition date:2019-03-28
Last modified:2020-01-10
Release date:2020-01-15
Identifier:~{N}-[[(3~{S})-1-[[2-[7-(diethylamino)-2-oxidanylidene-chromen-3-yl]-1,3-thiazol-4-yl]methyl]piperidin-3-yl]methyl]-~{N}-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide
JUB
JUB
Name:[7-[4-[2-[naphthalen-2-ylsulfonyl-[[(3~{S})-1-(phenylmethyl)piperidin-1-ium-3-yl]methyl]amino]ethyl]piperazin-4-ium-1-yl]-2,1,3-benzoxadiazol-4-yl]-oxidanyl-oxidanylidene-azanium
Formula:C35 H42 N7 O5 S
SMILES:O[N+](=O)c1ccc(N2CC[NH+](CC2)CCN(C[CH]3CCC[NH+](C3)Cc4ccccc4)[S](=O)(=O)c5ccc6ccccc6c5)c7nonc17
InChi:InChI=1S/C35H40N7O5S/c43-42(44)33-15-14-32(34-35(33)37-47-36-34)40-20-17-38(18-21-40)19-22-41(48(45,46)31-13-12-29-10-4-5-11-30(29)23-31)26-28-9-6-16-39(25-28)24-27-7-2-1-3-8-27/h1-5,7-8,10-15,23,28H,6,9,16-22,24-26H2,(H,43,44)/q+1/p+2/t28-/m0/s1
Definition date:2019-03-28
Last modified:2020-01-10
Release date:2020-01-15
Identifier:[7-[4-[2-[naphthalen-2-ylsulfonyl-[[(3~{S})-1-(phenylmethyl)piperidin-1-ium-3-yl]methyl]amino]ethyl]piperazin-4-ium-1-yl]-2,1,3-benzoxadiazol-4-yl]-oxidanyl-oxidanylidene-azanium
KNH
KNH
Name:Myxovirescin A
Formula:C35 H61 N O8
SMILES:CCC[CH]1OC(=O)[CH](C)C[CH](C)CCCCC(=O)CCC[CH](CC)C=CC=C(CC[CH](O)[CH](O)C[CH](O)CNC1=O)COC
InChi:InChI=1S/C35H61NO8/c1-6-12-33-34(41)36-23-30(38)22-32(40)31(39)20-19-28(24-43-5)16-10-14-27(7-2)15-11-18-29(37)17-9-8-13-25(3)21-26(4)35(42)44-33/h10,14,16,25-27,30-33,38-40H,6-9,11-13,15,17-24H2,1-5H3,(H,36,41)/b14-10-,28-16-/t25-,26+,27+,30+,31-,32+,33+/m1/s1
Definition date:2019-06-11
Last modified:2020-01-10
Release date:2020-01-15
Identifier:(2~{S},6~{S},8~{S},9~{R},12~{Z},14~{Z},16~{R},25~{R},27~{S})-16-ethyl-12-(methoxymethyl)-25,27-dimethyl-6,8,9-tris(oxidanyl)-2-propyl-1-oxa-4-azacyclooctacosa-12,14-diene-3,20,28-trione
KRY
KRY
Name:4-[3-(2,4-difluorophenyl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]benzene-1-sulfonamide
Formula:C15 H11 F2 N3 O3 S
SMILES:Fc1cc(F)ccc1N2C(N(C=C2)c3ccc(S(=O)(=O)N)cc3)=O
InChi:InChI=1S/C15H11F2N3O3S/c16-10-1-6-14(13(17)9-10)20-8-7-19(15(20)21)11-2-4-12(5-3-11)24(18,22)23/h1-9H,(H2,18,22,23)
Definition date:2019-01-10
Last modified:2020-01-10
Release date:2020-01-15
Identifier:4-[3-(2,4-difluorophenyl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]benzene-1-sulfonamide

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