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ZVP
ZVP
Name:7-[7-oxo-5-(piperazin-1-yl)-7H-thieno[3,2-b]pyran-3-yl]-N-[(pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
Formula:C26 H24 N4 O5 S
SMILES:C6Oc1c(cc(cc1C(NCc2cnccc2)=O)c5c4c(C(C=C(N3CCNCC3)O4)=O)sc5)OC6
InChi:InChI=1S/C26H24N4O5S/c31-20-12-22(30-6-4-27-5-7-30)35-24-19(15-36-25(20)24)17-10-18(23-21(11-17)33-8-9-34-23)26(32)29-14-16-2-1-3-28-13-16/h1-3,10-13,15,27H,4-9,14H2,(H,29,32)
Definition date:2020-06-01
Last modified:2020-07-31
Release date:2020-08-05
Identifier:7-[7-oxo-5-(piperazin-1-yl)-7H-thieno[3,2-b]pyran-3-yl]-N-[(pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
V7A
V7A
Name:Sarecycline
Formula:C24 H29 N3 O8
SMILES:c1(ccc(O)c2c1CC3C(C2=O)=C(O)C4(C(C3)C(C(=C(C4=O)C(N)=O)O)N(C)C)O)CN(C)OC
InChi:InChI=1S/C24H29N3O8/c1-26(2)18-13-8-11-7-12-10(9-27(3)35-4)5-6-14(28)16(12)19(29)15(11)21(31)24(13,34)22(32)17(20(18)30)23(25)33/h5-6,11,13,18,28,30-31,34H,7-9H2,1-4H3,(H2,25,33)/t11-,13-,18-,24-/m0/s1
Definition date:2020-07-10
Last modified:2020-07-31
Release date:2020-08-05
Identifier:(4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-7-{[methoxy(methyl)amino]methyl}-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
P7S
P7S
Name:N-(4-amino-3-chlorobenzene-1-carbonyl)-3-methyl-L-valyl-N-[(2S)-1-carboxy-3-oxopropan-2-yl]-L-prolinamide
Formula:C22 H29 Cl N4 O6
SMILES:C2CN(C(C(C(C)(C)C)NC(c1ccc(c(c1)Cl)N)=O)=O)C(C(NC(CC(=O)O)C=O)=O)C2
InChi:InChI=1S/C22H29ClN4O6/c1-22(2,3)18(26-19(31)12-6-7-15(24)14(23)9-12)21(33)27-8-4-5-16(27)20(32)25-13(11-28)10-17(29)30/h6-7,9,11,13,16,18H,4-5,8,10,24H2,1-3H3,(H,25,32)(H,26,31)(H,29,30)/t13-,16-,18+/m0/s1
Definition date:2019-08-06
Last modified:2020-07-31
Release date:2020-08-05
Identifier:N-(4-amino-3-chlorobenzene-1-carbonyl)-3-methyl-L-valyl-N-[(2S)-1-carboxy-3-oxopropan-2-yl]-L-prolinamide
VBY
VBY
Name:5-(acryloylamino)-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide
Formula:C23 H22 N2 O2
SMILES:C(c1c(ccc(c1)NC(C=C)=O)C)(NC(c3cccc2c3cccc2)C)=O
InChi:InChI=1S/C23H22N2O2/c1-4-22(26)25-18-13-12-15(2)21(14-18)23(27)24-16(3)19-11-7-9-17-8-5-6-10-20(17)19/h4-14,16H,1H2,2-3H3,(H,24,27)(H,25,26)/t16-/m1/s1
Definition date:2020-07-24
Last modified:2020-07-31
Release date:2020-08-05
Identifier:5-(acryloylamino)-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide
Q6A
Q6A
Name:(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide
Formula:C18 H18 N2 O5 S
SMILES:c1cc(ccc1[C@H]=C(C(=O)Nc2ccc(cc2)S(N)(=O)=O)C(C)=O)OC
InChi:InChI=1S/C18H18N2O5S/c1-12(21)17(11-13-3-7-15(25-2)8-4-13)18(22)20-14-5-9-16(10-6-14)26(19,23)24/h3-11H,1-2H3,(H,20,22)(H2,19,23,24)/b17-11-
Definition date:2019-09-24
Last modified:2020-07-31
Release date:2020-08-05
Identifier:(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide
B7F
B7F
Name:2,2,3,3,4,4,4-heptafluorobutan-1-ol
Formula:C4 H3 F7 O
SMILES:FC(F)(F)C(F)(F)C(F)(F)CO
InChi:InChI=1S/C4H3F7O/c5-2(6,1-12)3(7,8)4(9,10)11/h12H,1H2
Definition date:2020-07-20
Last modified:2020-07-31
Release date:2020-08-05
Identifier:2,2,3,3,4,4,4-heptafluorobutan-1-ol
QCW
QCW
Name:~{N}-methyl-2-oxidanylidene-1-(phenylmethyl)pyridine-3-carboxamide
Formula:C14 H14 N2 O2
SMILES:CNC(=O)C1=CC=CN(Cc2ccccc2)C1=O
InChi:InChI=1S/C14H14N2O2/c1-15-13(17)12-8-5-9-16(14(12)18)10-11-6-3-2-4-7-11/h2-9H,10H2,1H3,(H,15,17)
Definition date:2020-06-08
Last modified:2020-07-31
Release date:2020-08-05
Identifier:~{N}-methyl-2-oxidanylidene-1-(phenylmethyl)pyridine-3-carboxamide
QCZ
QCZ
Name:~{N}5-cyclopropyl-~{N}3-methyl-2-oxidanylidene-1-(phenylmethyl)pyridine-3,5-dicarboxamide
Formula:C18 H19 N3 O3
SMILES:CNC(=O)C1=CC(=CN(Cc2ccccc2)C1=O)C(=O)NC3CC3
InChi:InChI=1S/C18H19N3O3/c1-19-17(23)15-9-13(16(22)20-14-7-8-14)11-21(18(15)24)10-12-5-3-2-4-6-12/h2-6,9,11,14H,7-8,10H2,1H3,(H,19,23)(H,20,22)
Definition date:2020-06-08
Last modified:2020-07-31
Release date:2020-08-05
Identifier:~{N}5-cyclopropyl-~{N}3-methyl-2-oxidanylidene-1-(phenylmethyl)pyridine-3,5-dicarboxamide
QD5
QD5
Name:~{N}5-cyclopropyl-1-(1~{H}-indol-4-ylmethyl)-~{N}3-methyl-2-oxidanylidene-pyridine-3,5-dicarboxamide
Formula:C20 H20 N4 O3
SMILES:CNC(=O)C1=CC(=CN(Cc2cccc3[nH]ccc23)C1=O)C(=O)NC4CC4
InChi:InChI=1S/C20H20N4O3/c1-21-19(26)16-9-13(18(25)23-14-5-6-14)11-24(20(16)27)10-12-3-2-4-17-15(12)7-8-22-17/h2-4,7-9,11,14,22H,5-6,10H2,1H3,(H,21,26)(H,23,25)
Definition date:2020-06-08
Last modified:2020-07-31
Release date:2020-08-05
Identifier:~{N}5-cyclopropyl-1-(1~{H}-indol-4-ylmethyl)-~{N}3-methyl-2-oxidanylidene-pyridine-3,5-dicarboxamide
UT4
UT4
Name:3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(piperazin-1-yl)-7H-thieno[3,2-b]pyran-7-one
Formula:C19 H18 N2 O4 S
SMILES:C2(C=C(N1CCNCC1)Oc3c2scc3c5ccc4OCCOc4c5)=O
InChi:InChI=1S/C19H18N2O4S/c22-14-10-17(21-5-3-20-4-6-21)25-18-13(11-26-19(14)18)12-1-2-15-16(9-12)24-8-7-23-15/h1-2,9-11,20H,3-8H2
Definition date:2020-06-01
Last modified:2020-07-31
Release date:2020-08-05
Identifier:3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(piperazin-1-yl)-7H-thieno[3,2-b]pyran-7-one
QL8
QL8
Name:2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]-5-[3-[4-[3-[2-[2-[2-[2-[2-[3-[[(2~{S})-3,3-dimethyl-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanylidene-propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
Formula:C68 H80 N8 O14 S3
SMILES:Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)CCOCCOCCOCCOCCOCCOCC#Cc4ccc(OCCCc5sc(nc5C(O)=O)N6CCc7cccc(C(=O)Nc8sc9ccccc9n8)c7C6)cc4)C(C)(C)C)cc2
InChi:InChI=1S/C68H80N8O14S3/c1-45-60(91-44-70-45)49-20-16-47(17-21-49)41-69-63(80)55-40-50(77)42-76(55)64(81)61(68(2,3)4)72-58(78)25-29-85-31-33-87-35-37-89-39-38-88-36-34-86-32-30-84-27-8-10-46-18-22-51(23-19-46)90-28-9-15-57-59(65(82)83)73-67(93-57)75-26-24-48-11-7-12-52(53(48)43-75)62(79)74-66-71-54-13-5-6-14-56(54)92-66/h5-7,11-14,16-23,44,50,55,61,77H,9,15,24-43H2,1-4H3,(H,69,80)(H,72,78)(H,82,83)(H,71,74,79)/t50-,55+,61-/m1/s1
Definition date:2020-06-24
Last modified:2020-07-31
Release date:2020-08-05
Identifier:2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]-5-[3-[4-[3-[2-[2-[2-[2-[2-[3-[[(2~{S})-3,3-dimethyl-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanylidene-propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
EOU
EOU
Name:dimethyl (~{E})-but-2-enedioate
Formula:C6 H8 O4
SMILES:COC(=O)C=CC(=O)OC
InChi:InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+
Definition date:2020-01-17
Last modified:2020-07-31
Release date:2020-08-05
Identifier:dimethyl (~{E})-but-2-enedioate
KV9
KV9
Name:7-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]-N-[(pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
Formula:C26 H23 N3 O6 S
SMILES:O1CCOc2c1cc(cc2C(=O)NCc3cnccc3)c4c5OC(=CC(=O)c5sc4)N6CCOCC6
InChi:InChI=1S/C26H23N3O6S/c30-20-12-22(29-4-6-32-7-5-29)35-24-19(15-36-25(20)24)17-10-18(23-21(11-17)33-8-9-34-23)26(31)28-14-16-2-1-3-27-13-16/h1-3,10-13,15H,4-9,14H2,(H,28,31)
Definition date:2020-06-01
Last modified:2020-07-31
Release date:2020-08-05
Identifier:7-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]-N-[(pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
DW3
DW3
Name:2-oxidanylethanal
Formula:C2 H4 O2
SMILES:OCC=O
InChi:InChI=1S/C2H4O2/c3-1-2-4/h1,4H,2H2
Definition date:2019-09-12
Last modified:2020-07-31
Release date:2020-08-05
Identifier:2-oxidanylethanal
LVE
LVE
Name:3-O-methyltolcapone
Formula:C15 H13 N O5
SMILES:COc1cc(cc(c1O)[N+]([O-])=O)C(=O)c2ccc(C)cc2
InChi:InChI=1S/C15H13NO5/c1-9-3-5-10(6-4-9)14(17)11-7-12(16(19)20)15(18)13(8-11)21-2/h3-8,18H,1-2H3
Definition date:2019-09-14
Last modified:2020-07-31
Release date:2020-08-05
Identifier:(3-methoxy-5-nitro-4-oxidanyl-phenyl)-(4-methylphenyl)methanone
LWN
LWN
Name:methyl 2-[[6-[[3,4-bis(fluoranyl)phenyl]amino]-1-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanoate
Formula:C15 H14 F2 N6 O2
SMILES:COC(=O)CNc1nc(Nc2ccc(F)c(F)c2)nc3n(C)ncc13
InChi:InChI=1S/C15H14F2N6O2/c1-23-14-9(6-19-23)13(18-7-12(24)25-2)21-15(22-14)20-8-3-4-10(16)11(17)5-8/h3-6H,7H2,1-2H3,(H2,18,20,21,22)
Definition date:2019-09-24
Last modified:2020-07-31
Release date:2020-08-05
Identifier:methyl 2-[[6-[[3,4-bis(fluoranyl)phenyl]amino]-1-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanoate
V1D
V1D
Name:N-[(1S)-1-[4-(2-fluorophenyl)-1H-imidazol-2-yl]-7,7-dihydroxy-7-(1,2-oxazol-3-yl)heptyl]-1-methylazetidine-3-carboxamide
Formula:C24 H30 F N5 O4
SMILES:Fc1ccccc1c2cnc(n2)C(NC(C3CN(C)C3)=O)CCCCCC(c4ccon4)(O)O
InChi:InChI=1S/C24H30FN5O4/c1-30-14-16(15-30)23(31)28-19(9-3-2-6-11-24(32,33)21-10-12-34-29-21)22-26-13-20(27-22)17-7-4-5-8-18(17)25/h4-5,7-8,10,12-13,16,19,32-33H,2-3,6,9,11,14-15H2,1H3,(H,26,27)(H,28,31)/t19-/m0/s1
Definition date:2020-06-12
Last modified:2020-07-24
Release date:2020-07-29
Identifier:N-[(1S)-1-[4-(2-fluorophenyl)-1H-imidazol-2-yl]-7,7-dihydroxy-7-(1,2-oxazol-3-yl)heptyl]-1-methylazetidine-3-carboxamide
P5Y
P5Y
Name:N-[(1-benzyl-1H-tetrazol-5-yl)methyl]-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-2-(trifluoromethyl)benzamide
Formula:C25 H21 F3 N6 O3
SMILES:c1(nnnn1Cc2ccccc2)CN(C(=O)c3c(cccc3)C(F)(F)F)Cc4ccc(C(=O)NO)cc4
InChi:InChI=1S/C25H21F3N6O3/c26-25(27,28)21-9-5-4-8-20(21)24(36)33(14-18-10-12-19(13-11-18)23(35)30-37)16-22-29-31-32-34(22)15-17-6-2-1-3-7-17/h1-13,37H,14-16H2,(H,30,35)
Definition date:2019-07-31
Last modified:2020-07-24
Release date:2020-07-29
Identifier:N-[(1-benzyl-1H-tetrazol-5-yl)methyl]-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-2-(trifluoromethyl)benzamide
P6D
P6D
Name:2'-azidocytidine
Formula:C9 H13 N6 O4
SMILES:NC1=NC(=O)N(C=C1)[CH]2O[CH](CO)[CH](O)[CH]2N=[N+]=[NH-]
InChi:InChI=1S/C9H13N6O4/c10-5-1-2-15(9(18)12-5)8-6(13-14-11)7(17)4(3-16)19-8/h1-2,4,6-8,11,16-17H,3H2,(H2,10,12,18)/t4-,6-,7-,8-/m1/s1
Definition date:2019-07-31
Last modified:2020-07-24
Release date:2020-07-29
UGF
UGF
Name:(2~{R},3~{S},4~{R},5~{R},6~{R})-6-[[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidany l)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3-fluoranyl-4,5-bis(oxidanyl)oxane-2-carboxylic acid
Formula:C15 H21 F N2 O17 P2
SMILES:O[CH]1[CH](O)[CH](O[CH]([CH]1F)C(O)=O)O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O
InChi:InChI=1S/C15H21FN2O17P2/c16-6-8(21)10(23)14(33-11(6)13(24)25)34-37(29,30)35-36(27,28)31-3-4-7(20)9(22)12(32-4)18-2-1-5(19)17-15(18)26/h1-2,4,6-12,14,20-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,17,19,26)/t4-,6+,7-,8+,9-,10-,11+,12-,14-/m1/s1
Synonyms:UDP-4-Deoxy-4-Fluoro-Glucuronic acid
Definition date:2020-06-01
Last modified:2020-07-24
Release date:2020-07-29
Identifier:(2~{R},3~{S},4~{R},5~{R},6~{R})-6-[[[(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-oxidanyl-phosphoryl]oxy-3-fluoranyl-4,5-bis(oxidanyl)oxane-2-carboxylic acid
U2V
U2V
Name:5-({[4-({4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl}sulfonyl)phenyl]carbamoyl}amino)-N-hydroxypentanamide
Formula:C23 H27 Cl F3 N5 O5 S
SMILES:c1cc(NC(NCCCCC(NO)=O)=O)ccc1S(N3CCN(c2cc(cc(c2)C(F)(F)F)Cl)CC3)(=O)=O
InChi:InChI=1S/C23H27ClF3N5O5S/c24-17-13-16(23(25,26)27)14-19(15-17)31-9-11-32(12-10-31)38(36,37)20-6-4-18(5-7-20)29-22(34)28-8-2-1-3-21(33)30-35/h4-7,13-15,35H,1-3,8-12H2,(H,30,33)(H2,28,29,34)
Definition date:2020-04-10
Last modified:2020-07-24
Release date:2020-07-29
Identifier:5-({[4-({4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl}sulfonyl)phenyl]carbamoyl}amino)-N-hydroxypentanamide
O1B
O1B
Name:(2R,3R,4S)-5-((2-aminoethyl)amino)-2,3,4-trihydroxy-5-oxopentyl dihydrogen phosphate
Formula:C7 H17 N2 O8 P
SMILES:NCCNC(=O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
InChi:InChI=1S/C7H17N2O8P/c8-1-2-9-7(13)6(12)5(11)4(10)3-17-18(14,15)16/h4-6,10-12H,1-3,8H2,(H,9,13)(H2,14,15,16)/t4-,5-,6+/m1/s1
Definition date:2020-01-20
Last modified:2020-07-24
Release date:2020-07-29
Identifier:[(2~{R},3~{R},4~{S})-5-(2-azanylethylamino)-2,3,4-tris(oxidanyl)-5-oxidanylidene-pentyl] dihydrogen phosphate
QM2
QM2
Name:2-[6-(4-cyclopropylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid
Formula:C17 H14 N2 O2 S2
SMILES:OC(=O)CSc1ncnc2cc(sc12)c3ccc(cc3)C4CC4
InChi:InChI=1S/C17H14N2O2S2/c20-15(21)8-22-17-16-13(18-9-19-17)7-14(23-16)12-5-3-11(4-6-12)10-1-2-10/h3-7,9-10H,1-2,8H2,(H,20,21)
Definition date:2020-06-29
Last modified:2020-07-24
Release date:2020-07-29
Identifier:2-[6-(4-cyclopropylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid
QAN
QAN
Name:(3~{R},4~{R})-~{N}-cyclohexyl-4-[[5-(furan-2-yl)-3-methyl-2-oxidanylidene-1~{H}-1,7-naphthyridin-8-yl]amino]-1-methyl-piperidine-3-carboxamide
Formula:C26 H33 N5 O3
SMILES:CN1CC[CH](Nc2ncc(c3occc3)c4C=C(C)C(=O)Nc24)[CH](C1)C(=O)NC5CCCCC5
InChi:InChI=1S/C26H33N5O3/c1-16-13-18-19(22-9-6-12-34-22)14-27-24(23(18)30-25(16)32)29-21-10-11-31(2)15-20(21)26(33)28-17-7-4-3-5-8-17/h6,9,12-14,17,20-21H,3-5,7-8,10-11,15H2,1-2H3,(H,27,29)(H,28,33)(H,30,32)/t20-,21-/m1/s1
Definition date:2020-06-01
Last modified:2020-07-24
Release date:2020-07-29
Identifier:(3~{R},4~{R})-~{N}-cyclohexyl-4-[[5-(furan-2-yl)-3-methyl-2-oxidanylidene-1~{H}-1,7-naphthyridin-8-yl]amino]-1-methyl-piperidine-3-carboxamide
QAZ
QAZ
Name:(3R,4R)-N-cyclohexyl-4-((3-methyl-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl)amino)piperidine-3-carboxamide
Formula:C21 H29 N5 O2
SMILES:CC1=Cc2ccnc(N[CH]3CCNC[CH]3C(=O)NC4CCCCC4)c2NC1=O
InChi:InChI=1S/C21H29N5O2/c1-13-11-14-7-10-23-19(18(14)26-20(13)27)25-17-8-9-22-12-16(17)21(28)24-15-5-3-2-4-6-15/h7,10-11,15-17,22H,2-6,8-9,12H2,1H3,(H,23,25)(H,24,28)(H,26,27)/t16-,17-/m1/s1
Synonyms:(3~{R},4~{R})-~{N}-cyclohexyl-4-[(3-methyl-2-oxidanylidene-1~{H}-1,7-naphthyridin-8-yl)amino]piperidine-3-carboxamide
Definition date:2020-06-01
Last modified:2020-07-24
Release date:2020-07-29
Identifier:(3~{R},4~{R})-~{N}-cyclohexyl-4-[(3-methyl-2-oxidanylidene-1~{H}-1,7-naphthyridin-8-yl)amino]piperidine-3-carboxamide

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数据于2025-11-19公开中

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