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64U
64U
Name:3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide
Formula:C21 H30 Cl N3 O2
SMILES:O=C(NCc1cccc(Cl)c1)C3N(C(=O)C(N)CC2CCCCC2)CCC3
InChi:InChI=1S/C21H30ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h4,8-9,12,15,18-19H,1-3,5-7,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1
Synonyms:(2S)-1-((2R)-2-amino-3-cyclohexyl-propanoyl)-N-((3-chlorophenyl)methyl)pyrrolidine-2-carboxamide
Definition date:2008-07-23
Last modified:2021-03-01
Identifier:3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide
655
655
Name:2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-(CYCLOPENTYLOXY)BENZENOLATE
Formula:C19 H20 N4 O2
SMILES:[O-]c4c(OC1CCCC1)cccc4c3nc2cc(ccc2n3)C(=[NH2+])N
InChi:InChI=1S/C19H20N4O2/c20-18(21)11-8-9-14-15(10-11)23-19(22-14)13-6-3-7-16(17(13)24)25-12-4-1-2-5-12/h3,6-10,12,24H,1-2,4-5H2,(H3,20,21)(H,22,23)
Synonyms:CRA_10655
Definition date:2003-03-14
Last modified:2021-03-01
Identifier:2-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-6-(cyclopentyloxy)phenolate
656
656
Name:2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-ISOBUTOXYBENZENOLATE
Formula:C18 H20 N4 O2
SMILES:[O-]c3c(OCC(C)C)cccc3c2nc1cc(ccc1n2)C(=[NH2+])N
InChi:InChI=1S/C18H20N4O2/c1-10(2)9-24-15-5-3-4-12(16(15)23)18-21-13-7-6-11(17(19)20)8-14(13)22-18/h3-8,10,23H,9H2,1-2H3,(H3,19,20)(H,21,22)
Synonyms:CRA_10656
Definition date:2003-03-14
Last modified:2021-03-01
Identifier:2-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-6-(2-methylpropoxy)phenolate
0IV
0IV
Name:2-{(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}-N-{(2S)-1-[(3R)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl}acetamide
Formula:C23 H34 N6 O5 S
SMILES:O=C(NC(C=O)CC1CCCN(C(=[N@H])N)C1)CN3C(=O)C(NS(=O)(=O)Cc2ccccc2)CCC3
InChi:InChI=1S/C23H34N6O5S/c24-23(25)29-11-4-8-18(13-29)12-19(15-30)26-21(31)14-28-10-5-9-20(22(28)32)27-35(33,34)16-17-6-2-1-3-7-17/h1-3,6-7,15,18-20,27H,4-5,8-14,16H2,(H3,24,25)(H,26,31)/t18-,19+,20+/m1/s1
Synonyms:CVS1694
Definition date:2008-11-06
Last modified:2021-03-01
Identifier:2-{(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}-N-{(2S)-1-[(3R)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl}acetamide
660
660
Name:[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]methyl]phosphinic acid
Formula:C16 H26 N2 O16 P2
SMILES:OC[CH]1O[CH](C[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C16H26N2O16P2/c19-3-6-10(21)13(24)12(23)8(32-6)5-35(27,28)34-36(29,30)31-4-7-11(22)14(25)15(33-7)18-2-1-9(20)17-16(18)26/h1-2,6-8,10-15,19,21-25H,3-5H2,(H,27,28)(H,29,30)(H,17,20,26)/t6-,7-,8-,10-,11-,12+,13+,14-,15-/m1/s1
Synonyms:UDP-glucose phosphonate
Definition date:2016-02-02
Last modified:2021-03-01
Release date:2016-03-09
Identifier:[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]methyl]phosphinic acid
0K7
0K7
Name:2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
Formula:C11 H9 N O2 S
SMILES:O=C(O)c1nc(sc1)c2ccc(cc2)C
InChi:InChI=1S/C11H9NO2S/c1-7-2-4-8(5-3-7)10-12-9(6-15-10)11(13)14/h2-6H,1H3,(H,13,14)
Synonyms:MO07123
Definition date:2012-01-30
Last modified:2021-03-01
Release date:2012-12-07
Identifier:2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
66P
66P
Name:4-[(4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-yl)-1H-pyridin-2-one
Formula:C18 H21 N5 O
SMILES:C=1(C=CNC(=O)C=1c2nc3c(n2)cccc3)NC4CCC(CC4)N
InChi:InChI=1S/C18H21N5O/c19-11-5-7-12(8-6-11)21-15-9-10-20-18(24)16(15)17-22-13-3-1-2-4-14(13)23-17/h1-4,9-12H,5-8,19H2,(H,22,23)(H2,20,21,24)/t11-,12+
Synonyms:4-[(cis-4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-yl)pyridin-2(1H)-one
Definition date:2016-02-04
Last modified:2021-03-01
Release date:2016-03-16
Identifier:4-[(cis-4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-yl)pyridin-2(1H)-one
675
675
Name:6-[(Z)-AMINO(IMINO)METHYL]-N-PHENYL-2-NAPHTHAMIDE
Formula:C18 H15 N3 O
SMILES:O=C(Nc1ccccc1)c3cc2ccc(C(=[N@H])N)cc2cc3
InChi:InChI=1S/C18H15N3O/c19-17(20)14-8-6-13-11-15(9-7-12(13)10-14)18(22)21-16-4-2-1-3-5-16/h1-11H,(H3,19,20)(H,21,22)
Synonyms:6-(N-PHENYLCARBAMYL)-2-NAPHTHALENECARBOXAMIDINE
Definition date:2003-04-09
Last modified:2021-03-01
Identifier:6-carbamimidoyl-N-phenylnaphthalene-2-carboxamide
679
679
Name:2-CHLORO-5-[4-(3-CHLORO-PHENYL)-2,5-DIOXO-2,5-DIHYDRO-1H-PYRROL-3-YLAMINO]-BENZOIC ACID
Formula:C17 H10 Cl2 N2 O4
SMILES:O=C2C(Nc1ccc(Cl)c(C(=O)O)c1)=C(C(=O)N2)c3cccc(Cl)c3
InChi:InChI=1S/C17H10Cl2N2O4/c18-9-3-1-2-8(6-9)13-14(16(23)21-15(13)22)20-10-4-5-12(19)11(7-10)17(24)25/h1-7H,(H,24,25)(H2,20,21,22,23)
Synonyms:I-5
Definition date:2003-08-06
Last modified:2021-03-01
Identifier:2-chloro-5-{[4-(3-chlorophenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid
0KV
0KV
Name:2-{(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}-N-{(2S)-1-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl}acetamide
Formula:C23 H34 N6 O5 S
SMILES:O=C(NC(C=O)CC1CCCN(C(=[N@H])N)C1)CN3C(=O)C(NS(=O)(=O)Cc2ccccc2)CCC3
InChi:InChI=1S/C23H34N6O5S/c24-23(25)29-11-4-8-18(13-29)12-19(15-30)26-21(31)14-28-10-5-9-20(22(28)32)27-35(33,34)16-17-6-2-1-3-7-17/h1-3,6-7,15,18-20,27H,4-5,8-14,16H2,(H3,24,25)(H,26,31)/t18-,19-,20-/m0/s1
Synonyms:CVS1695
Definition date:2010-06-25
Last modified:2021-03-01
Identifier:2-{(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}-N-{(2S)-1-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl}acetamide
688
688
Name:2-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-6-[3-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)PHENOXY]PYRIDINE-4-CARBOXYLIC ACID
Formula:C22 H17 N5 O5
SMILES:O=C(O)c2cc(nc(Oc1cc(C(=[N@H])N)ccc1O)c2)Oc3cccc(c3)c4nccn4
InChi:InChI=1S/C22H17N5O5/c23-20(24)12-4-5-16(28)17(9-12)32-19-11-14(22(29)30)10-18(27-19)31-15-3-1-2-13(8-15)21-25-6-7-26-21/h1-11,28H,(H3,23,24)(H,25,26)(H,29,30)
Synonyms:ZK-806688
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(1H-imidazol-2-yl)phenoxy]pyridine-4-carboxylic acid
696
696
Name:3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-1,1'-BIPHENYL-2-OLATE
Formula:C21 H17 N3 O
SMILES:[O-]c4c(c1ccccc1)cccc4c3cc2cc(ccc2n3)C(=[NH2+])N
InChi:InChI=1S/C21H17N3O/c22-21(23)14-9-10-18-15(11-14)12-19(24-18)17-8-4-7-16(20(17)25)13-5-2-1-3-6-13/h1-12,24-25H,(H3,22,23)
Synonyms:CRA_8696
Definition date:2003-03-14
Last modified:2021-03-01
Identifier:3-{5-[amino(iminio)methyl]-1H-indol-2-yl}biphenyl-2-olate
0NQ
0NQ
Name:N-{(1S)-3-[(5S)-5-tert-butyl-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1-ethoxy-1-oxido-1,4-dihydro-2,4,1-benzodiazaphosphinin-7-yl}methanesulfonamide
Formula:C24 H37 N4 O6 P S
SMILES:O=S(=O)(Nc1ccc2c(c1)P(=O)(N=C(N2)C3=C(O)C(N(C3=O)CCC(C)(C)C)C(C)(C)C)OCC)C
InChi:InChI=1S/C24H37N4O6PS/c1-9-34-35(31)17-14-15(27-36(8,32)33)10-11-16(17)25-21(26-35)18-19(29)20(24(5,6)7)28(22(18)30)13-12-23(2,3)4/h10-11,14,20,27,29H,9,12-13H2,1-8H3,(H,25,26,31)/t20-,35+/m1/s1
Synonyms:IDX375
Definition date:2012-03-23
Last modified:2021-03-01
Release date:2013-03-27
Identifier:N-{(1S)-3-[(5S)-5-tert-butyl-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1-ethoxy-1-oxido-1,4-dihydro-2,4,1-benzodiazaphosphinin-7-yl}methanesulfonamide
6AC
6AC
Name:prop-2-enenitrile
Formula:C3 H3 N
SMILES:N#CC=C
InChi:InChI=1S/C3H3N/c1-2-3-4/h2H,1H2
Synonyms:Acrylonitrile
Definition date:2013-07-16
Last modified:2021-03-01
Release date:2013-07-24
Identifier:prop-2-enenitrile
6AD
6AD
Name:2-(methylsulfanyl)adenosine 5'-(trihydrogen diphosphate)
Formula:C11 H17 N5 O10 P2 S
SMILES:O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(nc(SC)nc12)N)C(O)C3O
InChi:InChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
Synonyms:2-methylthio-adenosine-5'-diphosphate
Definition date:2014-03-31
Last modified:2021-03-01
Release date:2014-04-30
Identifier:2-(methylsulfanyl)adenosine 5'-(trihydrogen diphosphate)
6AM
6AM
Name:4,6-diamino-1,3,5-triazin-2-ol
Formula:C3 H5 N5 O
SMILES:Oc1nc(nc(n1)N)N
InChi:InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)
Synonyms:Ammeline
Definition date:2013-07-22
Last modified:2021-03-01
Release date:2014-01-22
Identifier:4,6-diamino-1,3,5-triazin-2-ol
6AT
6AT
Name:2-(methylsulfanyl)adenosine 5'-(tetrahydrogen triphosphate)
Formula:C11 H18 N5 O13 P3 S
SMILES:O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(nc(SC)nc12)N)C(O)C3O
InChi:InChI=1S/C11H18N5O13P3S/c1-33-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
Synonyms:2-methylthio-adenosine-5'-triphosphate
Definition date:2014-04-01
Last modified:2021-03-01
Release date:2014-04-30
Identifier:2-(methylsulfanyl)adenosine 5'-(tetrahydrogen triphosphate)
0OD
0OD
Name:trichloro{(1,2,3,4,5-eta)-1,2,3,4-tetramethyl-5-[2-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)ethyl]cyclopentadienyl}rhodium(1+)
Formula:C21 H32 Cl3 N3 O2 Rh S
SMILES:O=C1NC2C(SCC2N1)CCCCC(=O)NCCc37c4(C)c5(C)c6(C)C3(C)[Rh+]4567(Cl)(Cl)Cl
InChi:InChI=1S/C21H32N3O2S.3ClH.Rh/c1-12-13(2)15(4)16(14(12)3)9-10-22-19(25)8-6-5-7-18-20-17(11-27-18)23-21(26)24-20
Synonyms:[Cp*(Biot-methylene)RhCl(H2O)2]+
Definition date:2012-08-21
Last modified:2021-03-01
Release date:2013-02-08
Identifier:trichloro{(1,2,3,4,5-eta)-1,2,3,4-tetramethyl-5-[2-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)ethyl]cyclopentadienyl}rhodium(1+)
0OM
0OM
Name:benzyl pyridine-3-carboxylate
Formula:C13 H11 N O2
SMILES:O=C(OCc1ccccc1)c2cccnc2
InChi:InChI=1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2
Synonyms:Benzyl nicotinate
Definition date:2012-04-03
Last modified:2021-03-01
Release date:2012-11-30
Identifier:benzyl pyridine-3-carboxylate
0ON
0ON
Name:N-phenylpyridine-3-carboxamide
Formula:C12 H10 N2 O
SMILES:O=C(Nc1ccccc1)c2cccnc2
InChi:InChI=1S/C12H10N2O/c15-12(10-5-4-8-13-9-10)14-11-6-2-1-3-7-11/h1-9H,(H,14,15)
Synonyms:N-phenylnicotinamide
Definition date:2012-04-03
Last modified:2021-03-01
Release date:2012-11-30
Identifier:N-phenylpyridine-3-carboxamide
0PJ
0PJ
Name:N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-leucine
Formula:C21 H34 N3 O7 P
SMILES:O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C)CC(C)C
InChi:InChI=1S/C21H34N3O7P/c1-14(2)10-17(19(25)23-18(20(26)27)11-15(3)4)24-32(29,30)13-22-21(28)31-12-16-8-6-5-7-9-16/h5-9,14-15,17-18H,10-13H2,1-4H3,(H,22,28)(H,23,25)(H,26,27)(H2,24,29,30)/t17-,18-/m0/s1
Synonyms:ZGPLL
Definition date:2008-09-14
Last modified:2021-03-01
Identifier:N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-leucine
0PK
0PK
Name:N-[(S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]-L-leucyl-L-alanine
Formula:C25 H34 N3 O7 P
SMILES:O=C(O)C(NC(=O)C(NP(=O)(O)C(NC(=O)OCc1ccccc1)Cc2ccccc2)CC(C)C)C
InChi:InChI=1S/C25H34N3O7P/c1-17(2)14-21(23(29)26-18(3)24(30)31)28-36(33,34)22(15-19-10-6-4-7-11-19)27-25(32)35-16-20-12-8-5-9-13-20/h4-13,17-18,21-22H,14-16H2,1-3H3,(H,26,29)(H,27,32)(H,30,31)(H2,28,33,34)/t18-,21-,22+/m0/s1
Synonyms:ZFPLA
Definition date:2008-09-14
Last modified:2021-03-01
Identifier:N-[(S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]-L-leucyl-L-alanine
0PR
0PR
Name:N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-tyrosine
Formula:C17 H21 N2 O8 P
SMILES:O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)Cc2ccc(O)cc2
InChi:InChI=1S/C17H21N2O8P/c1-10-16(21)14(12(7-18-10)9-27-28(24,25)26)8-19-15(17(22)23)6-11-2-4-13(20)5-3-11/h2-5,7,15,19-21H,6,8-9H2,1H3,(H,22,23)(H2,24,25,26)/t15-/m0/s1
Synonyms:PHOSPHO-5'-PYRIDOXYL TYROSINE
Definition date:2008-11-10
Last modified:2021-03-01
Release date:2018-09-19
Identifier:N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-tyrosine
0Q4
0Q4
Name:N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide
Formula:C40 H70 N11 O8
SMILES:O=C(N)C(NC(=O)C(NC(=O)C(NC(=O)C(NCC(NC(=O)C(NC(=O)C(N)CCCNC(=[NH2+])N)C(C)C)CC(C)C)Cc1ccccc1)CCC(=O)O)C)CCCC
InChi:InChI=1S/C40H69N11O8/c1-7-8-16-29(34(42)54)49-35(55)25(6)47-37(57)30(17-18-32(52)53)50-38(58)31(21-26-13-10-9-11-14-26)46-22-27(20-23(2)3)48-39(59)33(24(4)5)51-36(56)28(41)15-12-19-45-40(43)44/h9-11,13-14,23-25,27-31,33,46H,7-8,12,15-22,41H2,1-6H3,(H2,42,54)(H,47,57)(H,48,59)(H,49,55)(H,50,58)(H,51,56)(H,52,53)(H4,43,44,45)/p+1/t25-,27-,28-,29-,30-,31-,33-/m0/s1
Synonyms:Inhibitor analogues of CA-p2
Definition date:2008-09-14
Last modified:2021-03-01
Identifier:N-[(2S)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide
0QB
0QB
Name:(2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-{(1S,2S)-1-(cyclohexylmethyl)-2-hydroxy-2-[(3R)-1,5,5-trimethyl-2-oxopyrrolidin-3-yl]ethyl}-N~4~-[2-(dimethylamino)-2-oxoethyl]-N~4~-[(1S)-1-phenylethyl]butanediamide
Formula:C36 H54 N6 O5 S
SMILES:O=C1N(C)C(C)(C)CC1C(O)C(NC(=O)C(Cc2nc(sc2)N)CC(=O)N(CC(=O)N(C)C)C(c3ccccc3)C)CC4CCCCC4
InChi:InChI=1S/C36H54N6O5S/c1-23(25-15-11-8-12-16-25)42(21-31(44)40(4)5)30(43)19-26(18-27-22-48-35(37)38-27)33(46)39-29(17-24-13-9-7-10-14-24)32(45)28-20-36(2,3)41(6)34(28)47/h8,11-12,15-16,22-24,26,28-29,32,45H,7,9-10,13-14,17-21H2,1-6H3,(H2,37,38)(H,39,46)/t23-,26+,28-,29-,32-/m0/s1
Synonyms:P2-P3 butanediamide renin inhibitor (3)
Definition date:2008-11-12
Last modified:2021-03-01
Identifier:(2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-{(1S,2S)-1-(cyclohexylmethyl)-2-hydroxy-2-[(3R)-1,5,5-trimethyl-2-oxopyrrolidin-3-yl]ethyl}-N~4~-[2-(dimethylamino)-2-oxoethyl]-N~4~-[(1S)-1-phenylethyl]butanediamide

244693

数据于2025-11-12公开中

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