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UK4
UK4
表記:2-[(4-{6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-{[(2S)-oxetan-2-yl]methyl}-1H-benzimidazole-6-carboxylic acid
組成式:C31 H30 F N5 O4
SMILES:C1OC(C1)Cn6c(CN4CCC(c3cccc(OCc2c(cc(cc2)C#N)F)n3)CC4)nc5c6cc(C(O)=O)cc5
InChi:InChI=1S/C31H30FN5O4/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-7-6-22(31(38)39)15-28(27)37(29)17-24-10-13-40-24/h1-7,14-15,21,24H,8-13,17-19H2,(H,38,39)/t24-/m0/s1
定義日:2020-05-19
最終更新日:2020-09-04
公開日:2020-09-09
識別子（ID）:2-[(4-{6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-{[(2S)-oxetan-2-yl]methyl}-1H-benzimidazole-6-carboxylic acid
V0G
V0G
表記:N-(3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)-4-{[4-(dimethylamino)butanoyl]amino}benzamide
組成式:C31 H30 Cl N7 O2
SMILES:c1c(ccc(c1)NC(=O)CCCN(C)C)C(=O)Nc2cccc(c2)Nc3nc(c(Cl)cn3)c4c5c(nc4)cccc5
InChi:InChI=1S/C31H30ClN7O2/c1-39(2)16-6-11-28(40)35-21-14-12-20(13-15-21)30(41)36-22-7-5-8-23(17-22)37-31-34-19-26(32)29(38-31)25-18-33-27-10-4-3-9-24(25)27/h3-5,7-10,12-15,17-19,33H,6,11,16H2,1-2H3,(H,35,40)(H,36,41)(H,34,37,38)
定義日:2020-06-10
最終更新日:2020-09-04
公開日:2020-09-09
識別子（ID）:N-(3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)-4-{[4-(dimethylamino)butanoyl]amino}benzamide
RTL
RTL
表記:RETINOL
組成式:C20 H30 O
SMILES:C1(CCCC(=C1C=CC(=CC=CC(=CCO)C)C)C)(C)C
InChi:InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
定義日:1999-07-08
最終更新日:2020-09-03
識別子（ID）:retinol
S49
S49
表記:(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidine-2-carboxamide
組成式:C29 H33 N5 O4 S
SMILES:C(S(=O)(=O)NC(Cc1ccccc1)C(N3C(C(=O)NCc2ccc(/C(N)=N)cc2)CCC3)=O)c4ccccc4
InChi:InChI=1S/C29H33N5O4S/c30-27(31)24-15-13-22(14-16-24)19-32-28(35)26-12-7-17-34(26)29(36)25(18-21-8-3-1-4-9-21)33-39(37,38)20-23-10-5-2-6-11-23/h1-6,8-11,13-16,25-26,33H,7,12,17-20H2,(H3,30,31)(H,32,35)/t25-,26+/m1/s1
定義日:2015-03-23
最終更新日:2020-09-03
公開日:2015-07-15
識別子（ID）:N-(benzylsulfonyl)-D-phenylalanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
GE6
GE6
表記:[[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonyl-5-fluoranyl-2-oxidanylidene-pyrazin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
組成式:C10 H15 F N3 O15 P3
SMILES:NC(=O)C1=NC(=CN([CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O)C1=O)F
InChi:InChI=1S/C10H15FN3O15P3/c11-4-1-14(9(18)5(13-4)8(12)17)10-7(16)6(15)3(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h1,3,6-7,10,15-16H,2H2,(H2,12,17)(H,22,23)(H,24,25)(H2,19,20,21)/t3-,6-,7-,10-/m1/s1
定義日:2020-08-21
最終更新日:2020-08-28
公開日:2020-09-02
識別子（ID）:[[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonyl-5-fluoranyl-2-oxidanylidene-pyrazin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
F9U
F9U
表記:(3Z,5R,8R,9S,10R,13S,14R)-3-(2-azanylethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
組成式:C21 H32 N2 O3
SMILES:C[C]12CCC(C[CH]1C(=O)C[CH]3[CH]2CC[C]4(C)[CH]3CCC4=O)=NOCCN
InChi:InChI=1S/C21H32N2O3/c1-20-7-5-13(23-26-10-9-22)11-17(20)18(24)12-14-15-3-4-19(25)21(15,2)8-6-16(14)20/h14-17H,3-12,22H2,1-2H3/b23-13-/t14-,15+,16-,17-,20+,21-/m0/s1
定義日:2020-04-22
最終更新日:2020-08-28
公開日:2020-09-02
識別子（ID）:(3~{Z},5~{R},8~{R},9~{S},10~{R},13~{S},14~{R})-3-(2-azanylethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
E2X
E2X
表記:7-chloranyl-5-[3-[(3~{S})-piperidin-3-yl]propyl]pyrido[3,4-b][1,4]benzoxazin-8-amine
組成式:C19 H23 Cl N4 O
SMILES:Nc1cc2Oc3cnccc3N(CCC[CH]4CCCNC4)c2cc1Cl
InChi:InChI=1S/C19H23ClN4O/c20-14-9-17-18(10-15(14)21)25-19-12-23-7-5-16(19)24(17)8-2-4-13-3-1-6-22-11-13/h5,7,9-10,12-13,22H,1-4,6,8,11,21H2/t13-/m0/s1
定義日:2019-10-02
最終更新日:2020-08-28
公開日:2020-09-02
識別子（ID）:7-chloranyl-5-[3-[(3~{S})-piperidin-3-yl]propyl]pyrido[3,4-b][1,4]benzoxazin-8-amine
E6L
E6L
表記:4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimid ine-5-carboxamide
組成式:C23 H26 Cl N7 O3
SMILES:COc1ccc(CNc2nc(ncc2C(=O)NCc3ncccn3)N4CCC[CH]4CO)cc1Cl
InChi:InChI=1S/C23H26ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,12,16,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/t16-/m0/s1
別名:Avanafil
定義日:2019-10-31
最終更新日:2020-08-28
公開日:2020-09-02
識別子（ID）:4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-2-[(2~{S})-2-(hydroxymethyl)pyrrolidin-1-yl]-~{N}-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
EBX
EBX
表記:4-[[3,4-bis(oxidanylidene)-2-[[(1~{R})-1-(4-propan-2-ylfuran-2-yl)propyl]amino]cyclobuten-1-yl]amino]-~{N},~{N}-dimethyl-3-oxidanyl-pyridine-2-carboxamide
組成式:C22 H26 N4 O5
SMILES:CC[CH](NC1=C(Nc2ccnc(c2O)C(=O)N(C)C)C(=O)C1=O)c3occ(c3)C(C)C
InChi:InChI=1S/C22H26N4O5/c1-6-13(15-9-12(10-31-15)11(2)3)24-16-17(21(29)20(16)28)25-14-7-8-23-18(19(14)27)22(30)26(4)5/h7-11,13,24,27H,6H2,1-5H3,(H,23,25)/t13-/m1/s1
定義日:2019-12-10
最終更新日:2020-08-28
公開日:2020-09-02
識別子（ID）:4-[[3,4-bis(oxidanylidene)-2-[[(1~{R})-1-(4-propan-2-ylfuran-2-yl)propyl]amino]cyclobuten-1-yl]amino]-~{N},~{N}-dimethyl-3-oxidanyl-pyridine-2-carboxamide
K6G
K6G
表記:[(2~{R})-2-oxidanyl-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propyl] hexadecanoate
組成式:C24 H51 N O7 P
SMILES:CCCCCCCCCCCCCCCC(=O)OC[CH](O)CO[P](O)(=O)OCC[N](C)(C)C
InChi:InChI=1S/C24H51NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3,(H,28,29)
定義日:2018-11-01
最終更新日:2020-08-28
公開日:2020-09-02
識別子（ID）:[(2~{R})-2-oxidanyl-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propyl] hexadecanoate
0J1
0J1
表記:(2R)-3-{[(R)-hydroxy{[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dinonanoate
組成式:C27 H52 O16 P2
SMILES:CCCCCCCCC(OCC(OC(=O)CCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)OP(O)(O)=O)O)=O
InChi:InChI=1S/C27H52O16P2/c1-3-5-7-9-11-13-15-20(28)39-17-19(41-21(29)16-14-12-10-8-6-4-2)18-40-45(37,38)43-27-24(32)22(30)23(31)26(25(27)33)42-44(34,35)36/h19,22-27,30-33H,3-18H2,1-2H3,(H,37,38)(H2,34,35,36)/t19-,22+,23+,24-,25-,26-,27+/m1/s1
定義日:2020-08-07
最終更新日:2020-08-28
公開日:2020-09-02
識別子（ID）:(2R)-3-{[(R)-hydroxy{[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dinonanoate
N3Z
N3Z
表記:~{N}-[(10~{S})-3,4,5-trimethoxy-16-methylidene-14-oxatetracyclo[9.7.0.0^{2,7}.0^{13,17}]octadeca-1(18),2,4,6,11,13(17)-hexaen-10-yl]ethanamide
組成式:C23 H25 N O5
SMILES:COc1cc2CC[CH](NC(C)=O)c3cc4OCC(=C)c4cc3c2c(OC)c1OC
InChi:InChI=1S/C23H25NO5/c1-12-11-29-19-10-16-17(9-15(12)19)21-14(6-7-18(16)24-13(2)25)8-20(26-3)22(27-4)23(21)28-5/h8-10,18H,1,6-7,11H2,2-5H3,(H,24,25)/t18-/m0/s1
定義日:2019-11-11
最終更新日:2020-08-28
公開日:2020-09-02
識別子（ID）:~{N}-[(10~{S})-3,4,5-trimethoxy-16-methylidene-14-oxatetracyclo[9.7.0.0^{2,7}.0^{13,17}]octadeca-1(18),2,4,6,11,13(17)-hexaen-10-yl]ethanamide
DW9
DW9
表記:2-azanyl-6-[(2-azanyl-4-oxidanyl-1,3-benzothiazol-6-yl)disulfanyl]-1,3-benzothiazol-4-ol
組成式:C14 H10 N4 O2 S4
SMILES:Nc1sc2cc(SSc3cc(O)c4nc(N)sc4c3)cc(O)c2n1
InChi:InChI=1S/C14H10N4O2S4/c15-13-17-11-7(19)1-5(3-9(11)21-13)23-24-6-2-8(20)12-10(4-6)22-14(16)18-12/h1-4,19-20H,(H2,15,17)(H2,16,18)
定義日:2019-09-13
最終更新日:2020-08-28
公開日:2020-09-02
識別子（ID）:2-azanyl-6-[(2-azanyl-4-oxidanyl-1,3-benzothiazol-6-yl)disulfanyl]-1,3-benzothiazol-4-ol
EZ6
EZ6
表記:1-[5-[6-fluoranyl-8-(methylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid
組成式:C24 H17 F4 N7 O2
SMILES:CNc1cc(F)cc2c1[nH]c3ncc(c4cnc(nc4)C5(CC5)C(O)=O)c(n6ccc(n6)C(F)(F)F)c23
InChi:InChI=1S/C24H17F4N7O2/c1-29-15-7-12(25)6-13-17-19(35-5-2-16(34-35)24(26,27)28)14(10-30-20(17)33-18(13)15)11-8-31-21(32-9-11)23(3-4-23)22(36)37/h2,5-10,29H,3-4H2,1H3,(H,30,33)(H,36,37)
定義日:2020-02-27
最終更新日:2020-08-28
公開日:2020-09-02
識別子（ID）:1-[5-[6-fluoranyl-8-(methylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9~{H}-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid
EZ9
EZ9
表記:3-[5-[8-(ethylamino)-6-fluoranyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]oxy-2,2-dimethyl-propanoic acid
組成式:C26 H23 F4 N7 O3
SMILES:CCNc1cc(F)cc2c1[nH]c3ncc(c4cnc(OCC(C)(C)C(O)=O)nc4)c(n5ccc(n5)C(F)(F)F)c23
InChi:InChI=1S/C26H23F4N7O3/c1-4-31-17-8-14(27)7-15-19-21(37-6-5-18(36-37)26(28,29)30)16(11-32-22(19)35-20(15)17)13-9-33-24(34-10-13)40-12-25(2,3)23(38)39/h5-11,31H,4,12H2,1-3H3,(H,32,35)(H,38,39)
定義日:2020-02-27
最終更新日:2020-08-28
公開日:2020-09-02
識別子（ID）:3-[5-[8-(ethylamino)-6-fluoranyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-9~{H}-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]oxy-2,2-dimethyl-propanoic acid
F0U
F0U
表記:5-bromanyl-N-[4-chloranyl-2-methyl-6-(methylcarbamoyl)phenyl]-2-(3-chloranylpyridin-2-yl)pyrazole-3-carboxamide
組成式:C18 H14 Br Cl2 N5 O2
SMILES:CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c2cc(Br)nn2c3ncccc3Cl
InChi:InChI=1S/C18H14BrCl2N5O2/c1-9-6-10(20)7-11(17(27)22-2)15(9)24-18(28)13-8-14(19)25-26(13)16-12(21)4-3-5-23-16/h3-8H,1-2H3,(H,22,27)(H,24,28)
定義日:2020-03-10
最終更新日:2020-08-28
公開日:2020-09-02
識別子（ID）:5-bromanyl-~{N}-[4-chloranyl-2-methyl-6-(methylcarbamoyl)phenyl]-2-(3-chloranylpyridin-2-yl)pyrazole-3-carboxamide
QGH
QGH
表記:(1~{R})-1-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
組成式:C12 H14 N2
SMILES:C[CH]1NCCc2c1[nH]c3ccccc23
InChi:InChI=1S/C12H14N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,8,13-14H,6-7H2,1H3/t8-/m1/s1
定義日:2020-06-16
最終更新日:2020-08-28
公開日:2020-09-02
識別子（ID）:(1~{R})-1-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
QGK
QGK
表記:(1~{S})-1-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
組成式:C12 H14 N2
SMILES:C[CH]1NCCc2c1[nH]c3ccccc23
InChi:InChI=1S/C12H14N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,8,13-14H,6-7H2,1H3/t8-/m0/s1
定義日:2020-06-16
最終更新日:2020-08-28
公開日:2020-09-02
識別子（ID）:(1~{S})-1-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
QKK
QKK
表記:5-[[4-(carbamimidamidocarbamoylamino)-3,5-bis(fluoranyl)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
組成式:C12 H11 F2 N7 O5 S2
SMILES:NC(=N)NNC(=O)Nc1c(F)cc(cc1F)[S](=O)(=O)Nc2scnc2C(O)=O
InChi:InChI=1S/C12H11F2N7O5S2/c13-5-1-4(2-6(14)7(5)18-12(24)20-19-11(15)16)28(25,26)21-9-8(10(22)23)17-3-27-9/h1-3,21H,(H,22,23)(H4,15,16,19)(H2,18,20,24)
定義日:2020-06-22
最終更新日:2020-08-28
公開日:2020-09-02
識別子（ID）:5-[[4-(carbamimidamidocarbamoylamino)-3,5-bis(fluoranyl)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
HQH
HQH
表記:Piericidin A
組成式:C25 H37 N O4
SMILES:COC1=C(OC)C(=O)C(=C(CC=C(C)CC=CC(C)=C[CH](C)[CH](O)C(C)=CC)N1)C
InChi:InChI=1S/C25H37NO4/c1-9-18(4)22(27)19(5)15-17(3)12-10-11-16(2)13-14-21-20(6)23(28)24(29-7)25(26-21)30-8/h9-10,12-13,15,19,22,27H,11,14H2,1-8H3,(H,26,28)/b12-10+,16-13+,17-15+,18-9+/t19-,22+/m1/s1
定義日:2018-12-16
最終更新日:2020-08-28
公開日:2020-09-02
識別子（ID）:2,3-dimethoxy-5-methyl-6-[(2~{E},5~{E},7~{E},9~{R},10~{R},11~{E})-3,7,9,11-tetramethyl-10-oxidanyl-trideca-2,5,7,11-tetraenyl]-1~{H}-pyridin-4-one
HQK
HQK
表記:Pyridaben
組成式:C19 H25 Cl N2 O S
SMILES:CC(C)(C)N1N=CC(=C(Cl)C1=O)SCc2ccc(cc2)C(C)(C)C
InChi:InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3
定義日:2018-12-16
最終更新日:2020-08-28
公開日:2020-09-02
識別子（ID）:2-~{tert}-butyl-5-[(4-~{tert}-butylphenyl)methylsulfanyl]-4-chloranyl-pyridazin-3-one
HQW
HQW
表記:Aureothin
組成式:C22 H23 N O6
SMILES:COC1=C(C)C(=O)C(=C(O1)[CH]2CC(CO2)=CC(C)=Cc3ccc(cc3)[N+]([O-])=O)C
InChi:InChI=1S/C22H23NO6/c1-13(9-16-5-7-18(8-6-16)23(25)26)10-17-11-19(28-12-17)21-14(2)20(24)15(3)22(27-4)29-21/h5-10,19H,11-12H2,1-4H3/b13-9+,17-10-/t19-/m1/s1
定義日:2018-12-16
最終更新日:2020-08-28
公開日:2020-09-02
識別子（ID）:2-methoxy-3,5-dimethyl-6-[(2~{R},4~{Z})-4-[(~{E})-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-one
PZV
PZV
表記:1-(2-fluorobenzene-1-carbonyl)-N-methyl-2,3-dihydro-1H-indole-5-sulfonamide
組成式:C16 H15 F N2 O3 S
SMILES:c2cc(S(NC)(=O)=O)cc3CCN(C(c1ccccc1F)=O)c23
InChi:InChI=1S/C16H15FN2O3S/c1-18-23(21,22)12-6-7-15-11(10-12)8-9-19(15)16(20)13-4-2-3-5-14(13)17/h2-7,10,18H,8-9H2,1H3
定義日:2019-08-30
最終更新日:2020-08-28
公開日:2020-09-02
識別子（ID）:1-(2-fluorobenzene-1-carbonyl)-N-methyl-2,3-dihydro-1H-indole-5-sulfonamide
9O8
9O8
表記:[5-(phenylsulfonylaminomethyl)-2~{H}-1,2,3-triazol-4-yl]methyl ethanoate
組成式:C12 H14 N4 O4 S
SMILES:CC(=O)OCc1n[nH]nc1CN[S](=O)(=O)c2ccccc2
InChi:InChI=1S/C12H14N4O4S/c1-9(17)20-8-12-11(14-16-15-12)7-13-21(18,19)10-5-3-2-4-6-10/h2-6,13H,7-8H2,1H3,(H,14,15,16)
定義日:2017-06-15
最終更新日:2020-08-28
公開日:2020-09-02
識別子（ID）:[5-(phenylsulfonylaminomethyl)-2~{H}-1,2,3-triazol-4-yl]methyl ethanoate
9OB
9OB
表記:~{N}-[[5-[[(phenylmethyl)amino]methyl]-1~{H}-1,2,3-triazol-4-yl]methyl]benzenesulfonamide
組成式:C17 H19 N5 O2 S
SMILES:O=[S](=O)(NCc1nn[nH]c1CNCc2ccccc2)c3ccccc3
InChi:InChI=1S/C17H19N5O2S/c23-25(24,15-9-5-2-6-10-15)19-13-17-16(20-22-21-17)12-18-11-14-7-3-1-4-8-14/h1-10,18-19H,11-13H2,(H,20,21,22)
定義日:2017-06-15
最終更新日:2020-08-28
公開日:2020-09-02
識別子（ID）:~{N}-[[5-[[(phenylmethyl)amino]methyl]-1~{H}-1,2,3-triazol-4-yl]methyl]benzenesulfonamide

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