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A1B5Z
A1B5Z
Name:(3S)-1-{[4-(methylsulfanyl)thiophen-3-yl]acetyl}piperidine-3-carboxamide
Formula:C13 H18 N2 O2 S2
SMILES:CSc1cscc1CC(=O)N1CCCC(C1)C(N)=O
InChi:InChI=1S/C13H18N2O2S2/c1-18-11-8-19-7-10(11)5-12(16)15-4-2-3-9(6-15)13(14)17/h7-9H,2-6H2,1H3,(H2,14,17)/t9-/m0/s1
Definition date:2025-03-24
Last modified:2025-03-28
Release date:2025-04-02
Identifier:(3S)-1-{[4-(methylsulfanyl)thiophen-3-yl]acetyl}piperidine-3-carboxamide
A1B6A
A1B6A
Name:2-[(1s,4s)-2-{[2-(methylsulfanyl)phenyl]acetyl}-2-azabicyclo[2.1.1]hexan-1-yl]acetamide
Formula:C16 H20 N2 O2 S
SMILES:O=C(Cc1ccccc1SC)N1CC2CC1(CC(N)=O)C2
InChi:InChI=1S/C16H20N2O2S/c1-21-13-5-3-2-4-12(13)6-15(20)18-10-11-7-16(18,8-11)9-14(17)19/h2-5,11H,6-10H2,1H3,(H2,17,19)/t11-,16+
Definition date:2025-03-24
Last modified:2025-03-28
Release date:2025-04-02
Identifier:2-[(1s,4s)-2-{[2-(methylsulfanyl)phenyl]acetyl}-2-azabicyclo[2.1.1]hexan-1-yl]acetamide
A1B6B
A1B6B
Name:(1s,5s)-3-[(2-methylphenyl)acetyl]-3-azabicyclo[3.1.1]heptane-1-carboxamide
Formula:C16 H20 N2 O2
SMILES:O=C(Cc1ccccc1C)N1CC2CC(C2)(C1)C(N)=O
InChi:InChI=1S/C16H20N2O2/c1-11-4-2-3-5-13(11)6-14(19)18-9-12-7-16(8-12,10-18)15(17)20/h2-5,12H,6-10H2,1H3,(H2,17,20)/t12-,16+
Definition date:2025-03-24
Last modified:2025-03-28
Release date:2025-04-02
Identifier:(1s,5s)-3-[(2-methylphenyl)acetyl]-3-azabicyclo[3.1.1]heptane-1-carboxamide
A1B6C
A1B6C
Name:(3S)-1-[6-(methylsulfanyl)-3,4-dihydro-1,5-benzoxazepine-5(2H)-carbonyl]piperidine-3-carboxamide
Formula:C17 H23 N3 O3 S
SMILES:NC(=O)C1CCCN(C1)C(=O)N1CCCOc2cccc(SC)c12
InChi:InChI=1S/C17H23N3O3S/c1-24-14-7-2-6-13-15(14)20(9-4-10-23-13)17(22)19-8-3-5-12(11-19)16(18)21/h2,6-7,12H,3-5,8-11H2,1H3,(H2,18,21)/t12-/m0/s1
Definition date:2025-03-24
Last modified:2025-03-28
Release date:2025-04-02
Identifier:(3S)-1-[6-(methylsulfanyl)-3,4-dihydro-1,5-benzoxazepine-5(2H)-carbonyl]piperidine-3-carboxamide
A1B6D
A1B6D
Name:(3S,6R)-1-{[5-bromo-2-(methylsulfanyl)phenyl]acetyl}-6-methylpiperidine-3-carboxamide
Formula:C16 H21 Br N2 O2 S
SMILES:O=C(Cc1cc(Br)ccc1SC)N1CC(CCC1C)C(N)=O
InChi:InChI=1S/C16H21BrN2O2S/c1-10-3-4-11(16(18)21)9-19(10)15(20)8-12-7-13(17)5-6-14(12)22-2/h5-7,10-11H,3-4,8-9H2,1-2H3,(H2,18,21)/t10-,11+/m1/s1
Definition date:2025-03-24
Last modified:2025-03-28
Release date:2025-04-02
Identifier:(3S,6R)-1-{[5-bromo-2-(methylsulfanyl)phenyl]acetyl}-6-methylpiperidine-3-carboxamide
A1A2Q
A1A2Q
Name:N~2~-{[(1s,4s)-4-aminocyclohexyl]methyl}-N~4~-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-2,4-diamine
Formula:C15 H19 F3 N6 S
SMILES:NC1CCC(CC1)CNc1nc(Nc2ncc(s2)C(F)(F)F)ccn1
InChi:InChI=1S/C15H19F3N6S/c16-15(17,18)11-8-22-14(25-11)24-12-5-6-20-13(23-12)21-7-9-1-3-10(19)4-2-9/h5-6,8-10H,1-4,7,19H2,(H2,20,21,22,23,24)/t9-,10+
Definition date:2024-08-19
Last modified:2025-03-28
Release date:2025-04-02
Identifier:N~2~-{[(1s,4s)-4-aminocyclohexyl]methyl}-N~4~-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-2,4-diamine
A1A2R
A1A2R
Name:2-cyano-N-[3-({6-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl}amino)bicyclo[1.1.1]pentan-1-yl]acetamide
Formula:C18 H19 N7 O S
SMILES:N#CCC(=O)NC12CC(C1)(C2)Nc1nc(Nc2ncc(s2)C2CC2)cnc1
InChi:InChI=1S/C18H19N7OS/c19-4-3-15(26)25-18-8-17(9-18,10-18)24-14-7-20-6-13(22-14)23-16-21-5-12(27-16)11-1-2-11/h5-7,11H,1-3,8-10H2,(H,25,26)(H2,21,22,23,24)/t17-,18+
Definition date:2024-08-19
Last modified:2025-03-28
Release date:2025-04-02
Identifier:2-cyano-N-[3-({6-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl}amino)bicyclo[1.1.1]pentan-1-yl]acetamide
A1A2S
A1A2S
Name:N~2~-{[(1R,3R,4S)-4-amino-3-(3-chlorophenyl)cyclohexyl]methyl}-N~4~-(5-cyclopropyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine
Formula:C23 H27 Cl N6 S
SMILES:Clc1cccc(c1)C1CC(CCC1N)CNc1nc(Nc2ncc(s2)C2CC2)ccn1
InChi:InChI=1S/C23H27ClN6S/c24-17-3-1-2-16(11-17)18-10-14(4-7-19(18)25)12-27-22-26-9-8-21(29-22)30-23-28-13-20(31-23)15-5-6-15/h1-3,8-9,11,13-15,18-19H,4-7,10,12,25H2,(H2,26,27,28,29,30)/t14-,18-,19+/m1/s1
Definition date:2024-08-19
Last modified:2025-03-28
Release date:2025-04-02
Identifier:N~2~-{[(1R,3R,4S)-4-amino-3-(3-chlorophenyl)cyclohexyl]methyl}-N~4~-(5-cyclopropyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine
A1A2T
A1A2T
Name:3-cyano-N-[3-({6-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl}amino)bicyclo[1.1.1]pentan-1-yl]azetidine-3-carboxamide
Formula:C20 H22 N8 O S
SMILES:N#CC1(CNC1)C(=O)NC12CC(C1)(C2)Nc1nc(Nc2ncc(s2)C2CC2)cnc1
InChi:InChI=1S/C20H22N8OS/c21-9-18(10-23-11-18)16(29)28-20-6-19(7-20,8-20)27-15-5-22-4-14(25-15)26-17-24-3-13(30-17)12-1-2-12/h3-5,12,23H,1-2,6-8,10-11H2,(H,28,29)(H2,24,25,26,27)/t19-,20+
Definition date:2024-08-19
Last modified:2025-03-28
Release date:2025-04-02
Identifier:3-cyano-N-[3-({6-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl}amino)bicyclo[1.1.1]pentan-1-yl]azetidine-3-carboxamide
A1EKR
A1EKR
Name:4-[5-chloranyl-2-[[3-[(dimethylamino)methyl]phenyl]amino]pyrimidin-4-yl]-~{N}-morpholin-4-yl-thiophene-2-carboxamide
Formula:C22 H25 Cl N6 O2 S
SMILES:CN(C)Cc1cccc(Nc2ncc(Cl)c(n2)c3csc(c3)C(=O)NN4CCOCC4)c1
InChi:InChI=1S/C22H25ClN6O2S/c1-28(2)13-15-4-3-5-17(10-15)25-22-24-12-18(23)20(26-22)16-11-19(32-14-16)21(30)27-29-6-8-31-9-7-29/h3-5,10-12,14H,6-9,13H2,1-2H3,(H,27,30)(H,24,25,26)
Definition date:2025-01-25
Last modified:2025-03-28
Release date:2025-04-02
Identifier:4-[5-chloranyl-2-[[3-[(dimethylamino)methyl]phenyl]amino]pyrimidin-4-yl]-~{N}-morpholin-4-yl-thiophene-2-carboxamide
A1EMR
A1EMR
Name:6-fluoranyl-8-(methylamino)-N-(pyrimidin-5-ylmethyl)-9H-pyrido[2,3-b]indole-3-carboxamide
Formula:C18 H15 F N6 O
SMILES:CNc1cc(F)cc2c1[nH]c3ncc(cc23)C(=O)NCc4cncnc4
InChi:InChI=1S/C18H15FN6O/c1-20-15-4-12(19)3-13-14-2-11(8-23-17(14)25-16(13)15)18(26)24-7-10-5-21-9-22-6-10/h2-6,8-9,20H,7H2,1H3,(H,23,25)(H,24,26)
Definition date:2025-03-07
Last modified:2025-03-28
Release date:2025-04-02
Identifier:6-fluoranyl-8-(methylamino)-~{N}-(pyrimidin-5-ylmethyl)-9~{H}-pyrido[2,3-b]indole-3-carboxamide
A1I4H
A1I4H
Name:9-[(3~{R},4~{R})-1-(3-azanylpropanoyl)-4-oxidanyl-pyrrolidin-3-yl]-1,3-dimethyl-purine-2,6-dione
Formula:C14 H20 N6 O4
SMILES:CN1C(=O)N(C)c2n(cnc2C1=O)[CH]3CN(C[CH]3O)C(=O)CCN
InChi:InChI=1S/C14H20N6O4/c1-17-12-11(13(23)18(2)14(17)24)16-7-20(12)8-5-19(6-9(8)21)10(22)3-4-15/h7-9,21H,3-6,15H2,1-2H3/t8-,9-/m1/s1
Definition date:2025-02-24
Last modified:2025-03-28
Release date:2025-04-02
Identifier:9-[(3~{R},4~{R})-1-(3-azanylpropanoyl)-4-oxidanyl-pyrrolidin-3-yl]-1,3-dimethyl-purine-2,6-dione
A1I6V
A1I6V
Name:1-[(6~{R})-3,3-diethanoyl-6-methyl-cyclohexa-1,4-dien-1-yl]ethanone
Formula:C13 H16 O3
SMILES:C[CH]1C=CC(C=C1C(C)=O)(C(C)=O)C(C)=O
InChi:InChI=1S/C13H16O3/c1-8-5-6-13(10(3)15,11(4)16)7-12(8)9(2)14/h5-8H,1-4H3/t8-/m1/s1
Definition date:2025-03-18
Last modified:2025-03-28
Release date:2025-04-02
Identifier:1-[(6~{R})-3,3-diethanoyl-6-methyl-cyclohexa-1,4-dien-1-yl]ethanone
A1BZP
A1BZP
Name:3-fluoro-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzene-1-sulfonamide
Formula:C12 H14 F N3 O2 S
SMILES:Cc1nn(C)c(C)c1NS(=O)(=O)c1cccc(F)c1
InChi:InChI=1S/C12H14FN3O2S/c1-8-12(9(2)16(3)14-8)15-19(17,18)11-6-4-5-10(13)7-11/h4-7,15H,1-3H3
Definition date:2025-03-11
Last modified:2025-03-28
Release date:2025-04-02
Identifier:3-fluoro-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzene-1-sulfonamide
A1BZQ
A1BZQ
Name:N-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylpropanamide
Formula:C11 H18 N2 O S
SMILES:Cc1nc(C)sc1C(C)NC(=O)C(C)C
InChi:InChI=1S/C11H18N2OS/c1-6(2)11(14)13-8(4)10-7(3)12-9(5)15-10/h6,8H,1-5H3,(H,13,14)
Definition date:2025-03-11
Last modified:2025-03-28
Release date:2025-04-02
Identifier:N-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylpropanamide
A1EEN
A1EEN
Name:[4-[[2,4,6-tris(oxidanylidene)-1,3-diazinan-5-ylidene]methyl]phenyl] (2~{S})-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
Formula:C25 H25 N3 O7
SMILES:CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)Oc2ccc(cc2)C=C3C(=O)NC(=O)NC3=O
InChi:InChI=1S/C25H25N3O7/c1-15(2)12-20(26-25(33)34-14-17-6-4-3-5-7-17)23(31)35-18-10-8-16(9-11-18)13-19-21(29)27-24(32)28-22(19)30/h3-11,13,15,20H,12,14H2,1-2H3,(H,26,33)(H2,27,28,29,30,32)/t20-/m0/s1
Definition date:2024-10-22
Last modified:2025-03-28
Release date:2025-04-02
Identifier:[4-[[2,4,6-tris(oxidanylidene)-1,3-diazinan-5-ylidene]methyl]phenyl] (2~{S})-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
A1EFU
A1EFU
Name:(4~{E},16~{E},26~{E})-2-methoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaen-3-one
Formula:C41 H58 O2
SMILES:COC(C)(C)C(=O)C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C
InChi:InChI=1S/C41H58O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,15-16,18-21,23-27,29-32H,14,17,22,28H2,1-11H3
Synonyms:Spheroidenone
Definition date:2024-11-15
Last modified:2025-03-28
Release date:2025-04-02
Identifier:(4~{E},16~{E},26~{E})-2-methoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaen-3-one
A1EGQ
A1EGQ
Name:6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-pyridin-3-yl-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione
Formula:C23 H15 Cl F3 N7 O2
SMILES:Cn1cc2cc(NC3=NC(=O)N(C(=O)N3Cc4cc(F)c(F)cc4F)c5cccnc5)c(Cl)cc2n1
InChi:InChI=1S/C23H15ClF3N7O2/c1-32-10-13-6-20(15(24)7-19(13)31-32)29-21-30-22(35)34(14-3-2-4-28-9-14)23(36)33(21)11-12-5-17(26)18(27)8-16(12)25/h2-10H,11H2,1H3,(H,29,30,35)
Definition date:2024-12-02
Last modified:2025-03-28
Release date:2025-04-02
Identifier:6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-pyridin-3-yl-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione
A1EGR
A1EGR
Name:3-[[(6E)-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-[5-(2-methoxyethoxy)pyridin-3-yl]-2,4-bis(oxidanylidene)-1,3,5-triazinan-1-yl]methyl]-4-methyl-benzenecarbonitrile
Formula:C28 H25 Cl N8 O4
SMILES:COCCOc1cncc(c1)N2C(=O)NC(=Nc3cc4cn(C)nc4cc3Cl)N(Cc5cc(ccc5C)C#N)C2=O
InChi:InChI=1S/C28H25ClN8O4/c1-17-4-5-18(12-30)8-19(17)16-36-26(32-25-9-20-15-35(2)34-24(20)11-23(25)29)33-27(38)37(28(36)39)21-10-22(14-31-13-21)41-7-6-40-3/h4-5,8-11,13-15H,6-7,16H2,1-3H3,(H,32,33,38)
Definition date:2024-12-02
Last modified:2025-03-28
Release date:2025-04-02
Identifier:3-[[(6~{E})-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-[5-(2-methoxyethoxy)pyridin-3-yl]-2,4-bis(oxidanylidene)-1,3,5-triazinan-1-yl]methyl]-4-methyl-benzenecarbonitrile
A1EGS
A1EGS
Name:4-[4-chloranyl-2-[[(6E)-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-(5-methylpyridin-3-yl)-2,4-bis(oxidanylidene)-1,3,5-triazinan-1-yl]methyl]-5-fluoranyl-phenoxy]-2-fluoranyl-benzenecarbonitrile
Formula:C31 H20 Cl2 F2 N8 O3
SMILES:Cn1cc2cc(N=C3NC(=O)N(C(=O)N3Cc4cc(Cl)c(F)cc4Oc5ccc(C#N)c(F)c5)c6cncc(C)c6)c(Cl)cc2n1
InChi:InChI=1S/C31H20Cl2F2N8O3/c1-16-5-20(13-37-12-16)43-30(44)39-29(38-27-7-18-14-41(2)40-26(18)9-23(27)33)42(31(43)45)15-19-6-22(32)25(35)10-28(19)46-21-4-3-17(11-36)24(34)8-21/h3-10,12-14H,15H2,1-2H3,(H,38,39,44)
Definition date:2024-12-02
Last modified:2025-03-28
Release date:2025-04-02
Identifier:4-[4-chloranyl-2-[[(6~{E})-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-(5-methylpyridin-3-yl)-2,4-bis(oxidanylidene)-1,3,5-triazinan-1-yl]methyl]-5-fluoranyl-phenoxy]-2-fluoranyl-benzenecarbonitrile
A1IUH
A1IUH
Name:3,5-dimethyl-4-(3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-1-yl)benzamide
Formula:C19 H22 N2 O2
SMILES:Cc1[nH]c(c2CCCCC(=O)c12)c3c(C)cc(cc3C)C(N)=O
InChi:InChI=1S/C19H22N2O2/c1-10-8-13(19(20)23)9-11(2)16(10)18-14-6-4-5-7-15(22)17(14)12(3)21-18/h8-9,21H,4-7H2,1-3H3,(H2,20,23)
Definition date:2024-11-19
Last modified:2025-03-28
Release date:2025-04-02
Identifier:3,5-dimethyl-4-(3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-1-yl)benzamide
A1IUY
A1IUY
Name:~{N}-[2-methyl-3-(3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-1-yl)phenyl]methanesulfonamide
Formula:C18 H22 N2 O3 S
SMILES:Cc1[nH]c(c2CCCCC(=O)c12)c3cccc(N[S](C)(=O)=O)c3C
InChi:InChI=1S/C18H22N2O3S/c1-11-13(8-6-9-15(11)20-24(3,22)23)18-14-7-4-5-10-16(21)17(14)12(2)19-18/h6,8-9,19-20H,4-5,7,10H2,1-3H3
Definition date:2024-11-21
Last modified:2025-03-28
Release date:2025-04-02
Identifier:~{N}-[2-methyl-3-(3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-1-yl)phenyl]methanesulfonamide
A1IUZ
A1IUZ
Name:3-methyl-1-(2-methylphenyl)-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-4-one
Formula:C17 H19 N O
SMILES:Cc1[nH]c(c2CCCCC(=O)c12)c3ccccc3C
InChi:InChI=1S/C17H19NO/c1-11-7-3-4-8-13(11)17-14-9-5-6-10-15(19)16(14)12(2)18-17/h3-4,7-8,18H,5-6,9-10H2,1-2H3
Definition date:2024-11-21
Last modified:2025-03-28
Release date:2025-04-02
Identifier:3-methyl-1-(2-methylphenyl)-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-4-one
A1LZY
A1LZY
Name:1-(4-fluorophenyl)-6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
Formula:C30 H29 F N4 O4
SMILES:CCC(CC)c1nn(c2ccc(F)cc2)c3nc(OCCc4nc(oc4C)c5ccccc5)cc(C(O)=O)c13
InChi:InChI=1S/C30H29FN4O4/c1-4-19(5-2)27-26-23(30(36)37)17-25(33-28(26)35(34-27)22-13-11-21(31)12-14-22)38-16-15-24-18(3)39-29(32-24)20-9-7-6-8-10-20/h6-14,17,19H,4-5,15-16H2,1-3H3,(H,36,37)
Definition date:2024-03-31
Last modified:2025-03-28
Release date:2025-04-02
Identifier:1-(4-fluorophenyl)-6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
ZGW
ZGW
Name:Nirmatrelvir
Formula:C23 H32 F3 N5 O4
SMILES:CC1(C)C2C(C(=O)NC(C#N)CC3CCNC3=O)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
InChi:InChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12-,13-,14-,15-,16+/m0/s1
Synonyms:(1R,2S,5S)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Definition date:2023-03-09
Last modified:2025-03-27
Release date:2023-07-12
Identifier:(1R,2S,5S)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

239149

數據於2025-07-23公開中

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