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E26
E26
Name:(4~{S},5~{R},6~{Z},9~{S},10~{S},12~{E})-16-(ethylamino)-4,5-dimethyl-9,10,18-tris(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
Formula:C21 H27 N O6
SMILES:CCNc1cc(O)c2C(=O)O[CH](C)[CH](C)C=CC(=O)[CH](O)[CH](O)CC=Cc2c1
InChi:InChI=1S/C21H27NO6/c1-4-22-15-10-14-6-5-7-16(23)20(26)17(24)9-8-12(2)13(3)28-21(27)19(14)18(25)11-15/h5-6,8-13,16,20,22-23,25-26H,4,7H2,1-3H3/b6-5+,9-8-/t12-,13+,16+,20+/m1/s1
Definition date:2018-10-30
Last modified:2019-09-06
Release date:2019-09-11
Identifier:(4~{S},5~{R},6~{Z},9~{S},10~{S},12~{E})-16-(ethylamino)-4,5-dimethyl-9,10,18-tris(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
N8P
N8P
Name:N-ACETYL-D-PROLINE
Formula:C7 H11 N O3
SMILES:O=C(N1C(C(=O)O)CCC1)C
InChi:InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1
Definition date:2012-06-22
Last modified:2019-09-05
Release date:2013-07-10
Identifier:1-acetyl-D-proline
AUZ
AUZ
Name:bis(m2-Oxo)-bis(2-methyl-2,2'-bipyridine)-di-gold(iii)
Formula:C24 H24 Au2 N4 O2
SMILES:Cc1cccc2c3cccc(C)[n+]3[Au]4(O[Au]5(O4)[n+]6c(C)cccc6c7cccc(C)[n+]57)[n+]12
InChi:InChI=1S/2C12H12N2.2Au.2O/c2*1-9-5-3-7-11(13-9)12-8-4-6-10(2)14-12
Definition date:2017-01-16
Last modified:2019-09-05
Release date:2017-05-31
5DV
5DV
Name:methyl (R)-(2-carbamoyl-5-chloro-1H-indol-3-yl)[3-(2-cyanoethyl)-5-methylphenyl]phosphinate
Formula:C20 H19 Cl N3 O3 P
SMILES:N#CCCc1cc(cc(c1)C)P(OC)(=O)c3c2cc(Cl)ccc2nc3C(=O)N
InChi:InChI=1S/C20H19ClN3O3P/c1-12-8-13(4-3-7-22)10-15(9-12)28(26,27-2)19-16-11-14(21)5-6-17(16)24-18(19)20(23)25/h5-6,8-11,24H,3-4H2,1-2H3,(H2,23,25)/t28-/m1/s1
Definition date:2015-09-11
Last modified:2019-09-04
Release date:2016-02-17
Identifier:methyl (R)-(2-carbamoyl-5-chloro-1H-indol-3-yl)[3-(2-cyanoethyl)-5-methylphenyl]phosphinate
5SV
5SV
Name:[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl icosyl hydrogen phosphate
Formula:C30 H54 N5 O7 P
SMILES:CCCCCCCCCCCCCCCCCCCCO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
InChi:InChI=1S/C30H54N5O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-40-43(38,39)41-21-24-26(36)27(37)30(42-24)35-23-34-25-28(31)32-22-33-29(25)35/h22-24,26-27,30,36-37H,2-21H2,1H3,(H,38,39)(H2,31,32,33)/t24-,26-,27-,30-/m1/s1
Definition date:2015-11-25
Last modified:2019-09-04
Release date:2015-12-16
Identifier:[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl icosyl hydrogen phosphate
61P
61P
Name:2-amino-N'-{3-[(E)-{2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]hydrazinylidene}methyl]benzylidene}-3-(1H-indol-2-yl)propanehydrazide (non-preferred name)
Formula:C30 H30 N8 O2
SMILES:C(=NNC(C(N)Cc1nc2c(c1)cccc2)=O)c3cc(ccc3)[C@H]=NNC(=O)C(N)Cc4cnc5c4cccc5
InChi:InChI=1S/C30H30N8O2/c31-25(14-22-18-33-28-11-4-2-9-24(22)28)29(39)37-34-16-19-6-5-7-20(12-19)17-35-38-30(40)26(32)15-23-13-21-8-1-3-10-27(21)36-23/h1-13,16-18,25-26,33,36H,14-15,31-32H2,(H,37,39)(H,38,40)/b34-16+,35-17?/t25-,26?/m0/s1
Definition date:2016-01-13
Last modified:2019-09-04
Release date:2016-07-20
Identifier:2-amino-N'-{3-[(E)-{2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]hydrazinylidene}methyl]benzylidene}-3-(1H-indol-2-yl)propanehydrazide (non-preferred name)
8UB
8UB
Name:3-(2-thiophen-2-ylethenyl)-1~{H}-quinoxalin-2-one
Formula:C14 H10 N2 O S
SMILES:O=C1Nc2ccccc2N=C1C=Cc3sccc3
InChi:InChI=1S/C14H10N2OS/c17-14-13(8-7-10-4-3-9-18-10)15-11-5-1-2-6-12(11)16-14/h1-9H,(H,16,17)
Definition date:2017-03-09
Last modified:2019-09-04
Release date:2018-05-16
Identifier:3-(2-thiophen-2-ylethenyl)-1~{H}-quinoxalin-2-one
7AF
7AF
Name:~{N}-[(2~{S})-1-[[(2~{S})-2,3-dimethylbutyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid
Formula:C21 H36 N3 O5 P
SMILES:CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NC[CH](C)C(C)C
InChi:InChI=1S/C21H36N3O5P/c1-15(2)11-19(20(25)22-12-17(5)16(3)4)24-30(27,28)14-23-21(26)29-13-18-9-7-6-8-10-18/h6-10,15-17,19H,11-14H2,1-5H3,(H,22,25)(H,23,26)(H2,24,27,28)/t17-,19+/m1/s1
Definition date:2016-09-22
Last modified:2019-09-04
Release date:2016-12-21
Identifier:~{N}-[(2~{S})-1-[[(2~{S})-2,3-dimethylbutyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid
H82
H82
Name:3-methoxy-~{N}-(1-methylpiperidin-1-ium-4-yl)-4-[[4-[(3-oxidanylidene-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
Formula:C28 H29 F3 N5 O4
SMILES:COc1cc(ccc1Nc2ncc(c(Oc3cccc4CCC(=O)c34)n2)C(F)(F)F)C(=O)NC5CC[NH+](C)CC5
InChi:InChI=1S/C28H28F3N5O4/c1-36-12-10-18(11-13-36)33-25(38)17-6-8-20(23(14-17)39-2)34-27-32-15-19(28(29,30)31)26(35-27)40-22-5-3-4-16-7-9-21(37)24(16)22/h3-6,8,14-15,18H,7,9-13H2,1-2H3,(H,33,38)(H,32,34,35)/p+1
Definition date:2018-11-21
Last modified:2019-09-04
Release date:2019-02-20
Identifier:3-methoxy-~{N}-(1-methylpiperidin-1-ium-4-yl)-4-[[4-[(3-oxidanylidene-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
K3T
K3T
Name:3-chloranyl-~{N}-(4,5-dihydro-1,3-thiazol-2-yl)-6-fluoranyl-1-benzothiophene-2-carboxamide
Formula:C12 H8 Cl F N2 O S2
SMILES:Fc1ccc2c(Cl)c(sc2c1)C(=O)NC3=NCCS3
InChi:InChI=1S/C12H8ClFN2OS2/c13-9-7-2-1-6(14)5-8(7)19-10(9)11(17)16-12-15-3-4-18-12/h1-2,5H,3-4H2,(H,15,16,17)
Definition date:2017-01-24
Last modified:2019-09-04
Release date:2017-10-25
Identifier:3-chloranyl-~{N}-(4,5-dihydro-1,3-thiazol-2-yl)-6-fluoranyl-1-benzothiophene-2-carboxamide
57O
57O
Name:(4,6-dihydroxy-3,5-dimethylpyridin-2-yl)acetic acid
Formula:C9 H11 N O4
SMILES:Cc1c(O)nc(c(C)c1O)CC(O)=O
InChi:InChI=1S/C9H11NO4/c1-4-6(3-7(11)12)10-9(14)5(2)8(4)13/h3H2,1-2H3,(H,11,12)(H2,10,13,14)
Definition date:2015-08-11
Last modified:2019-09-04
Release date:2016-10-26
Identifier:(4,6-dihydroxy-3,5-dimethylpyridin-2-yl)acetic acid
MCQ
MCQ
Name:{(4S)-2-[(1R)-1-amino-3-(methylsulfanyl)propyl]-4-[(S)-[(2-hydroxyethyl)sulfanyl](4-hydroxyphenyl)methyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
Formula:C18 H25 N3 O5 S2
SMILES:C(O)(=O)CN1C(C(N)CCSC)=NC(C1=O)C(c2ccc(O)cc2)SCCO
InChi:InChI=1S/C18H25N3O5S2/c1-27-8-6-13(19)17-20-15(18(26)21(17)10-14(24)25)16(28-9-7-22)11-2-4-12(23)5-3-11/h2-5,13,15-16,22-23H,6-10,19H2,1H3,(H,24,25)/t13-,15-,16+/m1/s1
Definition date:2015-12-22
Last modified:2019-09-04
Release date:2017-01-11
Identifier:{(4S)-2-[(1R)-1-amino-3-(methylsulfanyl)propyl]-4-[(S)-[(2-hydroxyethyl)sulfanyl](4-hydroxyphenyl)methyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
6G6
6G6
Name:2-amino-9-{5-O-[(R)-{[(S)-{dichloro[(R)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-O-methyl-beta-D-ribofuranosyl}-7-methyl-9H-purin-7-ium-6-olate
Formula:C13 H21 Cl2 N5 O16 P4
SMILES:OP(=O)(O)OP(C(Cl)(Cl)P(O)(=O)OP(O)(=O)OCC1OC(C(C1O)OC)n2c[n+](C)c3c2nc(N)nc3[O-])(O)=O
InChi:InChI=1S/C13H21Cl2N5O16P4/c1-19-4-20(9-6(19)10(22)18-12(16)17-9)11-8(32-2)7(21)5(34-11)3-33-40(30,31)36-38(25,26)13(14,15)37(23,24)35-39(27,28)29/h4-5,7-8,11,21H,3H2,1-2H3,(H7-,16,17,18,22,23,24,25,26,27,28,29,30,31)/t5-,7-,8-,11-/m1/s1
Definition date:2016-04-05
Last modified:2019-09-04
Release date:2017-05-10
Identifier:2-amino-9-{5-O-[(R)-{[(S)-{dichloro[(R)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-O-methyl-beta-D-ribofuranosyl}-7-methyl-9H-purin-7-ium-6-olate
OBV
OBV
Name:12,18-DIDECARBOXY-SIROHEME
Formula:C40 H44 Fe N4 O12
SMILES:O=C(O)CCC=1C=6[N+]3=C(C=1C)C=C8N5C(=CC7=[N+]4C(=Cc2c(c(c(n2[Fe]345)C=6)CCC(=O)O)C)C(CCC(=O)O)C7(C)CC(=O)O)C(CCC(=O)O)C8(C)CC(=O)O
InChi:InChI=1S/C40H46N4O12.Fe/c1-19-21(5-9-33(45)46)27-14-28-22(6-10-34(47)48)20(2)26(42-28)15-31-40(4,18-38(55)56)24(8-12-36(51)52)30(44-31)16-32-39(3,17-37(53)54)23(7-11-35(49)50)29(43-32)13-25(19)41-27
Definition date:2014-05-23
Last modified:2019-09-04
Release date:2014-06-11
Identifier:{3,3',3'',3'''-[(7R,8S,12R,13S)-8,13-bis(carboxymethyl)-3,8,13,17-tetramethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl-kappa~4~N~21~,N~22~,N~23~,N~24~]tetrapropanoato(2-)}iron(2+)
TSP
TSP
Name:3'-THIO-THYMIDINE-5'-PHOSPHATE
Formula:C10 H15 N2 O7 P S
SMILES:P(=O)(O)(O)OCC1OC(CC1S)N2C(=O)NC(=O)C(C)=C2
InChi:InChI=1S/C10H15N2O7PS/c1-5-3-12(10(14)11-9(5)13)8-2-7(21)6(19-8)4-18-20(15,16)17/h3,6-8,21H,2,4H2,1H3,(H,11,13,14)(H2,15,16,17)/t6-,7+,8-/m1/s1
Definition date:1999-07-08
Last modified:2019-09-04
Identifier:3'-thiothymidine 5'-(dihydrogen phosphate)
C3R
C3R
Name:Carolacton
Formula:C25 H40 O8
SMILES:CO[CH](CC(O)=O)[CH](C)C(=O)[CH](C)C=C(C)[CH]1OC(=O)[CH](O)[CH](O)C=C[CH](C)CCC[CH]1C
InChi:InChI=1S/C25H40O8/c1-14-8-7-9-15(2)24(33-25(31)23(30)19(26)11-10-14)17(4)12-16(3)22(29)18(5)20(32-6)13-21(27)28/h10-12,14-16,18-20,23-24,26,30H,7-9,13H2,1-6H3,(H,27,28)/b11-10+,17-12+/t14-,15+,16-,18-,19-,20-,23-,24+/m1/s1
Definition date:2017-05-19
Last modified:2019-09-04
Release date:2018-02-28
Identifier:(~{E},3~{R},4~{R},6~{R})-8-[(2~{S},3~{S},7~{R},8~{E},10~{R},11~{R})-3,7-dimethyl-10,11-bis(oxidanyl)-12-oxidanylidene-1-oxacyclododec-8-en-2-yl]-3-methoxy-4,6-dimethyl-5-oxidanylidene-non-7-enoic acid
4S4
4S4
Name:N-(4-{[(4,5-dibromo-1H-pyrrol-2-yl)carbonyl]amino}benzoyl)glycine
Formula:C14 H11 Br2 N3 O4
SMILES:C(=O)(c1nc(c(c1)Br)Br)Nc2ccc(C(=O)NCC(O)=O)cc2
InChi:InChI=1S/C14H11Br2N3O4/c15-9-5-10(19-12(9)16)14(23)18-8-3-1-7(2-4-8)13(22)17-6-11(20)21/h1-5,19H,6H2,(H,17,22)(H,18,23)(H,20,21)
Definition date:2015-05-19
Last modified:2019-09-04
Release date:2015-07-15
Identifier:N-(4-{[(4,5-dibromo-1H-pyrrol-2-yl)carbonyl]amino}benzoyl)glycine
DJ3
DJ3
Name:5S-5,6-oxido-7,9-trans-11,14-cis-eicosatetraenoic acid
Formula:C20 H30 O3
SMILES:CCCCCC=CCC=CC=CC=C[CH]1O[CH]1CCCC(O)=O
InChi:InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1
Definition date:2017-03-23
Last modified:2019-09-04
Release date:2017-08-23
Identifier:4-[(2~{S},3~{S})-3-[(1~{E},3~{E},5~{Z},8~{Z})-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoic acid
JC4
JC4
Name:2'-(beta-D-galactopyranosyloxy)-5-nitro[1,1'-biphenyl]-3-carboxylic acid
Formula:C19 H19 N O10
SMILES:c3cc(c1cc([N+](=O)[O-])cc(C(O)=O)c1)c(OC2OC(CO)C(C(C2O)O)O)cc3
InChi:InChI=1S/C19H19NO10/c21-8-14-15(22)16(23)17(24)19(30-14)29-13-4-2-1-3-12(13)9-5-10(18(25)26)7-11(6-9)20(27)28/h1-7,14-17,19,21-24H,8H2,(H,25,26)/t14-,15+,16+,17-,19-/m1/s1
Definition date:2018-08-29
Last modified:2019-08-30
Release date:2019-09-04
Identifier:2'-(beta-D-galactopyranosyloxy)-5-nitro[1,1'-biphenyl]-3-carboxylic acid
JC7
JC7
Name:N-[2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-6'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]methanesulfonamide
Formula:C22 H25 F3 N2 O8 S
SMILES:c3ccc(OC1C(NC(C)=O)C(O)C(C(CO)O1)O)c(c2cc(NS(=O)(=O)C)ccc2)c3C(F)(F)F
InChi:InChI=1S/C22H25F3N2O8S/c1-11(29)26-18-20(31)19(30)16(10-28)35-21(18)34-15-8-4-7-14(22(23,24)25)17(15)12-5-3-6-13(9-12)27-36(2,32)33/h3-9,16,18-21,27-28,30-31H,10H2,1-2H3,(H,26,29)/t16-,18-,19+,20-,21-/m1/s1
Definition date:2018-08-29
Last modified:2019-08-30
Release date:2019-09-04
Identifier:N-[2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-6'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]methanesulfonamide
JCD
JCD
Name:2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-5-nitro[1,1'-biphenyl]-3-carboxylic acid
Formula:C21 H22 N2 O10
SMILES:[N+](=O)(c1cc(cc(c1)c3c(OC2C(NC(C)=O)C(O)C(C(CO)O2)O)cccc3)C(O)=O)[O-]
InChi:InChI=1S/C21H22N2O10/c1-10(25)22-17-19(27)18(26)16(9-24)33-21(17)32-15-5-3-2-4-14(15)11-6-12(20(28)29)8-13(7-11)23(30)31/h2-8,16-19,21,24,26-27H,9H2,1H3,(H,22,25)(H,28,29)/t16-,17-,18+,19-,21-/m1/s1
Definition date:2018-08-29
Last modified:2019-08-30
Release date:2019-09-04
Identifier:2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-5-nitro[1,1'-biphenyl]-3-carboxylic acid
LGQ
LGQ
Name:6-phenyl-~{N}3-[4-(trifluoromethyl)phenyl]-1~{H}-pyrazolo[3,4-d]pyrimidine-3,4-diamine
Formula:C18 H13 F3 N6
SMILES:Nc1nc(nc2[nH]nc(Nc3ccc(cc3)C(F)(F)F)c12)c4ccccc4
InChi:InChI=1S/C18H13F3N6/c19-18(20,21)11-6-8-12(9-7-11)23-16-13-14(22)24-15(25-17(13)27-26-16)10-4-2-1-3-5-10/h1-9H,(H4,22,23,24,25,26,27)
Definition date:2019-08-15
Last modified:2019-08-30
Release date:2019-09-04
Identifier:6-phenyl-~{N}3-[4-(trifluoromethyl)phenyl]-1~{H}-pyrazolo[3,4-d]pyrimidine-3,4-diamine
K0W
K0W
Name:[(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-[oxidanyl(phosphonooxy)phosphoryl]oxy-3,4,5,6-tetraphosphonooxy-cyclohexyl] phosphono hydrogen phosphate
Formula:C6 H20 O30 P8
SMILES:O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(=O)O[P](O)(O)=O)[CH](O[P](O)(=O)O[P](O)(O)=O)[CH]1O[P](O)(O)=O
InChi:InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)4(32-40(16,17)18)6(34-44(27,28)36-42(22,23)24)5(3(1)31-39(13,14)15)33-43(25,26)35-41(19,20)21/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3+,4+,5-,6+/m0/s1
Definition date:2019-04-13
Last modified:2019-08-30
Release date:2019-09-04
Identifier:[(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-[oxidanyl(phosphonooxy)phosphoryl]oxy-3,4,5,6-tetraphosphonooxy-cyclohexyl] phosphono hydrogen phosphate
K3Z
K3Z
Name:(E)-3-(4-methoxyphenyl)acrylic acid
Formula:C10 H10 O3
SMILES:COc1ccc(C=CC(O)=O)cc1
InChi:InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+
Definition date:2019-04-17
Last modified:2019-08-30
Release date:2019-09-04
Identifier:(~{E})-3-(4-methoxyphenyl)prop-2-enoic acid
K4J
K4J
Name:(4-{(4S)-3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl}-2-fluorophenyl)boronic acid
Formula:C28 H23 B F2 N2 O6
SMILES:C(c5c4c(cc(N1C(COC1=O)c2cc(F)c(cc2)B(O)O)c(C3CC3)c4)oc5c6ccc(cc6)F)(NC)=O
InChi:InChI=1S/C28H23BF2N2O6/c1-32-27(34)25-19-11-18(14-2-3-14)22(12-24(19)39-26(25)15-4-7-17(30)8-5-15)33-23(13-38-28(33)35)16-6-9-20(29(36)37)21(31)10-16/h4-12,14,23,36-37H,2-3,13H2,1H3,(H,32,34)/t23-/m1/s1
Definition date:2018-10-29
Last modified:2019-08-30
Release date:2019-09-04
Identifier:(4-{(4S)-3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl}-2-fluorophenyl)boronic acid

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數據於2024-10-30公開中

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