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UI8
UI8
Name:7-$l^{3}-oxidanyl-12~{H}-[2,1]benzazaborolo[2,1-a][1,3,2]benzodiazaborinine
Formula:C14 H12 B N2 O
SMILES:O[B]12N=Cc3ccccc3N1Cc4ccccc24
InChi:InChI=1S/C14H12BN2O/c18-15-13-7-3-1-6-12(13)10-17(15)14-8-4-2-5-11(14)9-16-15/h1-9,18H,10H2
Definition date:2023-06-02
Last modified:2025-03-06
Release date:2025-03-05
Identifier:7-oxidanyl-12~{H}-[2,1]benzazaborolo[2,1-a][1,3,2]benzodiazaborinine
X92
X92
Name:Ramiprilat
Formula:C21 H28 N2 O5
SMILES:C[CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N2[CH]3CCC[CH]3C[CH]2C(O)=O
InChi:InChI=1S/C21H28N2O5/c1-13(22-16(20(25)26)11-10-14-6-3-2-4-7-14)19(24)23-17-9-5-8-15(17)12-18(23)21(27)28/h2-4,6-7,13,15-18,22H,5,8-12H2,1H3,(H,25,26)(H,27,28)/t13-,15-,16-,17-,18-/m0/s1
Definition date:2010-03-14
Last modified:2025-03-05
Identifier:(2~{S},3~{a}~{S},6~{a}~{S})-1-[(2~{S})-2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]propanoyl]-3,3~{a},4,5,6,6~{a}-hexahydro-2~{H}-cyclopenta[b]pyrrole-2-carboxylic acid
2MA
2MA
Name:2-METHYLADENOSINE-5'-MONOPHOSPHATE
Formula:C11 H16 N5 O7 P
SMILES:O=P(O)(O)OCC1OC(n2cnc3c(N)nc(C)nc32)C(O)C1O
InChi:InChI=1S/C11H16N5O7P/c1-4-14-9(12)6-10(15-4)16(3-13-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3,5,7-8,11,17-18H,2H2,1H3,(H2,12,14,15)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
Definition date:1999-07-08
Last modified:2025-03-05
Identifier:2-methyladenosine 5'-(dihydrogen phosphate)
A1A5V
A1A5V
Name:(4S)-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-methyl-1-(propan-2-yl)-1H-imidazo[1,2-b]pyrazol-6-amine
Formula:C19 H27 N7 O
SMILES:COC1CCN(CC1)c1nccc(Nc2cc3n(c(C)cn3n2)C(C)C)n1
InChi:InChI=1S/C19H27N7O/c1-13(2)26-14(3)12-25-18(26)11-17(23-25)21-16-5-8-20-19(22-16)24-9-6-15(27-4)7-10-24/h5,8,11-13,15H,6-7,9-10H2,1-4H3,(H,20,21,22,23)
Synonyms:AUR-3418
Definition date:2024-09-10
Last modified:2025-02-28
Release date:2025-03-05
Identifier:(4S)-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-methyl-1-(propan-2-yl)-1H-imidazo[1,2-b]pyrazol-6-amine
A1AOP
A1AOP
Name:5-fluoro-N-[2-(methanesulfonyl)-4-(pyridin-4-yl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide
Formula:C21 H17 F N2 O4 S3
SMILES:CS(=O)(=O)c1cc(ccc1NS(=O)(=O)c1sc2ccc(F)cc2c1C)c1ccncc1
InChi:InChI=1S/C21H17FN2O4S3/c1-13-17-12-16(22)4-6-19(17)29-21(13)31(27,28)24-18-5-3-15(11-20(18)30(2,25)26)14-7-9-23-10-8-14/h3-12,24H,1-2H3
Definition date:2024-04-19
Last modified:2025-02-28
Release date:2025-03-05
Identifier:5-fluoro-N-[2-(methanesulfonyl)-4-(pyridin-4-yl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide
A1AOQ
A1AOQ
Name:3-[2-(dimethylamino)-2-oxoethyl]-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-1H-indole-2-carboxylic acid
Formula:C22 H19 F N2 O3 S
SMILES:CN(C)C(=O)Cc1c2ccccc2n(Cc2csc3ccc(F)cc32)c1C(=O)O
InChi:InChI=1S/C22H19FN2O3S/c1-24(2)20(26)10-17-15-5-3-4-6-18(15)25(21(17)22(27)28)11-13-12-29-19-8-7-14(23)9-16(13)19/h3-9,12H,10-11H2,1-2H3,(H,27,28)
Definition date:2024-04-19
Last modified:2025-02-28
Release date:2025-03-05
Identifier:3-[2-(dimethylamino)-2-oxoethyl]-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-1H-indole-2-carboxylic acid
A1AOU
A1AOU
Name:1-[(7-fluoronaphthalen-1-yl)methyl]-1H-indole-2-carboxylic acid
Formula:C20 H14 F N O2
SMILES:O=C(O)c1cc2ccccc2n1Cc1cccc2ccc(F)cc21
InChi:InChI=1S/C20H14FNO2/c21-16-9-8-13-5-3-6-15(17(13)11-16)12-22-18-7-2-1-4-14(18)10-19(22)20(23)24/h1-11H,12H2,(H,23,24)
Definition date:2024-04-19
Last modified:2025-02-28
Release date:2025-03-05
Identifier:1-[(7-fluoronaphthalen-1-yl)methyl]-1H-indole-2-carboxylic acid
A1AOV
A1AOV
Name:(3R)-1-[(2E)-4-(dimethylamino)-4-methylpent-2-enoyl]-N-[(2S)-1-{[(1P,8R,10R,14S,21M)-22-ethyl-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide (non-preferred name)
Formula:C56 H76 N8 O7
SMILES:CN(C)C(C)(C)/C=C/C(=O)N1CCC(C1)C(=O)N(C)C(C(C)C)C(=O)NC1Cc2cccc(c2)c2ccc3c(c2)c(CC(C)(C)COC(=O)C2CCCN(N2)C1=O)c(n3CC)c1cccnc1C(C)OC
InChi:InChI=1S/C56H76N8O7/c1-13-63-46-22-21-39-31-42(46)43(50(63)41-19-15-26-57-48(41)36(4)70-12)32-55(5,6)34-71-54(69)44-20-16-27-64(59-44)53(68)45(30-37-17-14-18-38(39)29-37)58-51(66)49(35(2)3)61(11)52(67)40-24-28-62(33-40)47(65)23-25-56(7,8)60(9)10/h14-15,17-19,21-23,25-26,29,31,35-36,40,44-45,49,59H,13,16,20,24,27-28,30,32-34H2,1-12H3,(H,58,66)/b25-23-/t36-,40+,44+,45+,49+/m1/s1
Definition date:2024-04-19
Last modified:2025-02-28
Release date:2025-03-05
Identifier:(3R)-1-[(2E)-4-(dimethylamino)-4-methylpent-2-enoyl]-N-[(2S)-1-{[(1P,8R,10R,14S,21M)-22-ethyl-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide (non-preferred name)
A1AOY
A1AOY
Name:5-fluoro-3-methyl-N-[4-(pyridin-4-yl)-2-(trifluoromethyl)phenyl]-1-benzothiophene-2-sulfonamide
Formula:C21 H14 F4 N2 O2 S2
SMILES:FC(F)(F)c1cc(ccc1NS(=O)(=O)c1sc2ccc(F)cc2c1C)c1ccncc1
InChi:InChI=1S/C21H14F4N2O2S2/c1-12-16-11-15(22)3-5-19(16)30-20(12)31(28,29)27-18-4-2-14(10-17(18)21(23,24)25)13-6-8-26-9-7-13/h2-11,27H,1H3
Definition date:2024-04-19
Last modified:2025-02-28
Release date:2025-03-05
Identifier:5-fluoro-3-methyl-N-[4-(pyridin-4-yl)-2-(trifluoromethyl)phenyl]-1-benzothiophene-2-sulfonamide
A1AOZ
A1AOZ
Name:(5S)-3-[(S)-[5-fluoro-3-(propan-2-yl)-1H-indol-2-yl](phenyl)methyl]-4-hydroxy-5-(propan-2-yl)-1,5-dihydro-2H-pyrrol-2-one
Formula:C25 H27 F N2 O2
SMILES:OC1=C(C(c2ccccc2)c2[NH]c3ccc(F)cc3c2C(C)C)C(=O)NC1C(C)C
InChi:InChI=1S/C25H27FN2O2/c1-13(2)19-17-12-16(26)10-11-18(17)27-23(19)20(15-8-6-5-7-9-15)21-24(29)22(14(3)4)28-25(21)30/h5-14,20,22,27,29H,1-4H3,(H,28,30)/t20-,22+/m0/s1
Definition date:2024-04-19
Last modified:2025-02-28
Release date:2025-03-05
Identifier:(5S)-3-[(S)-[5-fluoro-3-(propan-2-yl)-1H-indol-2-yl](phenyl)methyl]-4-hydroxy-5-(propan-2-yl)-1,5-dihydro-2H-pyrrol-2-one
A1AWY
A1AWY
Name:3-bromo-3-oxopropanoic acid
Formula:C3 H3 Br O3
SMILES:BrC(=O)CC(=O)O
InChi:InChI=1S/C3H3BrO3/c4-2(5)1-3(6)7/h1H2,(H,6,7)
Definition date:2024-07-10
Last modified:2025-02-28
Release date:2025-03-05
Identifier:3-bromo-3-oxopropanoic acid
TCA
TCA
Name:PHENYLETHYLENECARBOXYLIC ACID
Formula:C9 H8 O2
SMILES:O=C(O)C=Cc1ccccc1
InChi:InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+
Definition date:1999-07-08
Last modified:2025-02-28
Identifier:(2E)-3-phenylprop-2-enoic acid
A1BCU
A1BCU
Name:(2R,3R,4R)-3,4-dihydroxy-5-oxooxan-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name)
Formula:C14 H20 N2 O16 P2
SMILES:O=C1C=CN(C(=O)N1)C1OC(COP(=O)(O)OP(=O)(O)OC2OCC(=O)C(O)C2O)C(O)C1O
InChi:InChI=1S/C14H20N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,6,8-13,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t6-,8+,9-,10-,11-,12-,13-/m1/s1
Synonyms:Uridine-diphosphate-4-keto-D-xylose
Definition date:2024-10-06
Last modified:2025-02-28
Release date:2025-03-05
Identifier:(2R,3R,4R)-3,4-dihydroxy-5-oxooxan-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name)
A1BLF
A1BLF
Name:6-[(1-acetylazetidin-3-yl)amino]-N-[(2R)-2-hydroxy-2-{(3S)-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-3-yl}ethyl]-2-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
Formula:C32 H42 N8 O5
SMILES:Cc1ncoc1COc1cc2CNC(Cc2cc1)C(O)CNC(=O)c1cc(NC2CN(C2)C(C)=O)nc(n1)N1CCC(C)CC1
InChi:InChI=1S/C32H42N8O5/c1-19-6-8-39(9-7-19)32-37-27(12-30(38-32)36-24-15-40(16-24)21(3)41)31(43)34-14-28(42)26-11-22-4-5-25(10-23(22)13-33-26)44-17-29-20(2)35-18-45-29/h4-5,10,12,18-19,24,26,28,33,42H,6-9,11,13-17H2,1-3H3,(H,34,43)(H,36,37,38)/t26-,28+/m0/s1
Definition date:2024-12-16
Last modified:2025-02-28
Release date:2025-03-05
Identifier:6-[(1-acetylazetidin-3-yl)amino]-N-[(2R)-2-hydroxy-2-{(3S)-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-3-yl}ethyl]-2-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
A1BLM
A1BLM
Name:pemrametostat
Formula:C24 H32 N6 O3
SMILES:CC(=O)N1CCC(CC1)Nc1cc(ncn1)C(=O)NCC(O)CN1Cc2ccccc2CC1
InChi:InChI=1S/C24H32N6O3/c1-17(31)30-10-7-20(8-11-30)28-23-12-22(26-16-27-23)24(33)25-13-21(32)15-29-9-6-18-4-2-3-5-19(18)14-29/h2-5,12,16,20-21,32H,6-11,13-15H2,1H3,(H,25,33)(H,26,27,28)/t21-/m0/s1
Synonyms:GSK3326595
Definition date:2024-12-16
Last modified:2025-02-28
Release date:2025-03-05
Identifier:6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
A1BM8
A1BM8
Name:(5E)-5-({(5P)-5-[6-(4-acetylpiperazin-1-yl)-3-nitropyridin-2-yl]-2-fluorophenyl}methylidene)-1,3-thiazolidine-2,4-dione
Formula:C21 H18 F N5 O5 S
SMILES:O=C1NC(=O)SC1=Cc1cc(ccc1F)c1nc(ccc1N(=O)=O)N1CCN(CC1)C(C)=O
InChi:InChI=1S/C21H18FN5O5S/c1-12(28)25-6-8-26(9-7-25)18-5-4-16(27(31)32)19(23-18)13-2-3-15(22)14(10-13)11-17-20(29)24-21(30)33-17/h2-5,10-11H,6-9H2,1H3,(H,24,29,30)/b17-11+
Definition date:2025-01-02
Last modified:2025-02-28
Release date:2025-03-05
Identifier:(5E)-5-({(5P)-5-[6-(4-acetylpiperazin-1-yl)-3-nitropyridin-2-yl]-2-fluorophenyl}methylidene)-1,3-thiazolidine-2,4-dione
A1BRA
A1BRA
Name:5-[(3-chlorobenzene-1-sulfonyl)methoxy]-6-methyl-N-[(pyridin-3-yl)methyl]pyrazine-2-carboxamide
Formula:C19 H17 Cl N4 O4 S
SMILES:Clc1cccc(c1)S(=O)(=O)COc1ncc(nc1C)C(=O)NCc1cccnc1
InChi:InChI=1S/C19H17ClN4O4S/c1-13-19(28-12-29(26,27)16-6-2-5-15(20)8-16)23-11-17(24-13)18(25)22-10-14-4-3-7-21-9-14/h2-9,11H,10,12H2,1H3,(H,22,25)
Definition date:2025-01-14
Last modified:2025-02-28
Release date:2025-03-05
Identifier:5-[(3-chlorobenzene-1-sulfonyl)methoxy]-6-methyl-N-[(pyridin-3-yl)methyl]pyrazine-2-carboxamide
A1BRB
A1BRB
Name:5-[2-(3-chlorophenyl)-2,2-difluoroethoxy]-N-[1-(pyrazin-2-yl)cyclopropyl]pyrazine-2-carboxamide
Formula:C20 H16 Cl F2 N5 O2
SMILES:Clc1cccc(c1)C(F)(F)COc1cnc(cn1)C(=O)NC1(CC1)c1cnccn1
InChi:InChI=1S/C20H16ClF2N5O2/c21-14-3-1-2-13(8-14)20(22,23)12-30-17-11-26-15(9-27-17)18(29)28-19(4-5-19)16-10-24-6-7-25-16/h1-3,6-11H,4-5,12H2,(H,28,29)
Definition date:2025-01-14
Last modified:2025-02-28
Release date:2025-03-05
Identifier:5-[2-(3-chlorophenyl)-2,2-difluoroethoxy]-N-[1-(pyrazin-2-yl)cyclopropyl]pyrazine-2-carboxamide
A1BXE
A1BXE
Name:N-(5-amino-2-methylphenyl)-3-methylbenzamide
Formula:C15 H16 N2 O
SMILES:O=C(Nc1cc(N)ccc1C)c1cccc(C)c1
InChi:InChI=1S/C15H16N2O/c1-10-4-3-5-12(8-10)15(18)17-14-9-13(16)7-6-11(14)2/h3-9H,16H2,1-2H3,(H,17,18)
Definition date:2025-02-20
Last modified:2025-02-28
Release date:2025-03-05
Identifier:N-(5-amino-2-methylphenyl)-3-methylbenzamide
A1BXF
A1BXF
Name:7,8-dichloro-2-methylquinolin-4-amine
Formula:C10 H8 Cl2 N2
SMILES:Clc1c(Cl)ccc2c(N)cc(C)nc12
InChi:InChI=1S/C10H8Cl2N2/c1-5-4-8(13)6-2-3-7(11)9(12)10(6)14-5/h2-4H,1H3,(H2,13,14)
Definition date:2025-02-20
Last modified:2025-02-28
Release date:2025-03-05
Identifier:7,8-dichloro-2-methylquinolin-4-amine
A1BXQ
A1BXQ
Name:[(3R)-3-aminopyrrolidin-1-yl](2-{[4-(hydroxymethyl)-2-methylquinolin-8-yl]methyl}phenyl)methanone
Formula:C23 H25 N3 O2
SMILES:NC1CCN(C1)C(=O)c1ccccc1Cc1cccc2c1nc(C)cc2CO
InChi:InChI=1S/C23H25N3O2/c1-15-11-18(14-27)20-8-4-6-17(22(20)25-15)12-16-5-2-3-7-21(16)23(28)26-10-9-19(24)13-26/h2-8,11,19,27H,9-10,12-14,24H2,1H3/t19-/m1/s1
Definition date:2025-02-20
Last modified:2025-02-28
Release date:2025-03-05
Identifier:[(3R)-3-aminopyrrolidin-1-yl](2-{[4-(hydroxymethyl)-2-methylquinolin-8-yl]methyl}phenyl)methanone
A1BXR
A1BXR
Name:1-[(3R)-3-aminopyrrolidin-1-yl]-2-[4-(hydroxymethyl)-2-methylquinolin-8-yl]ethan-1-one
Formula:C17 H21 N3 O2
SMILES:NC1CCN(C1)C(=O)Cc1cccc2c1nc(C)cc2CO
InChi:InChI=1S/C17H21N3O2/c1-11-7-13(10-21)15-4-2-3-12(17(15)19-11)8-16(22)20-6-5-14(18)9-20/h2-4,7,14,21H,5-6,8-10,18H2,1H3/t14-/m1/s1
Definition date:2025-02-20
Last modified:2025-02-28
Release date:2025-03-05
Identifier:1-[(3R)-3-aminopyrrolidin-1-yl]-2-[4-(hydroxymethyl)-2-methylquinolin-8-yl]ethan-1-one
A1BXS
A1BXS
Name:1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)-2-methylquinolin-8-yl]ethan-1-one
Formula:C18 H23 N3 O2
SMILES:NCC1CCN(C1)C(=O)Cc1cccc2c1nc(C)cc2CO
InChi:InChI=1S/C18H23N3O2/c1-12-7-15(11-22)16-4-2-3-14(18(16)20-12)8-17(23)21-6-5-13(9-19)10-21/h2-4,7,13,22H,5-6,8-11,19H2,1H3/t13-/m0/s1
Definition date:2025-02-20
Last modified:2025-02-28
Release date:2025-03-05
Identifier:1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)-2-methylquinolin-8-yl]ethan-1-one
A1BXV
A1BXV
Name:N-[4-(hydroxymethyl)-2-methylquinolin-8-yl]-3-(piperidin-4-yl)propanamide
Formula:C19 H25 N3 O2
SMILES:Cc1nc2c(cccc2NC(=O)CCC2CCNCC2)c(CO)c1
InChi:InChI=1S/C19H25N3O2/c1-13-11-15(12-23)16-3-2-4-17(19(16)21-13)22-18(24)6-5-14-7-9-20-10-8-14/h2-4,11,14,20,23H,5-10,12H2,1H3,(H,22,24)
Definition date:2025-02-20
Last modified:2025-02-28
Release date:2025-03-05
Identifier:N-[4-(hydroxymethyl)-2-methylquinolin-8-yl]-3-(piperidin-4-yl)propanamide
A1H4V
A1H4V
Name:(2~{R},4~{R})-5,5-dimethyl-2-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-1,3-thiazolidine-4-carboxylic acid
Formula:C13 H19 N2 O7 P S
SMILES:Cc1ncc(CO[P](O)(O)=O)c([CH]2N[CH](C(O)=O)C(C)(C)S2)c1O
InChi:InChI=1S/C13H19N2O7PS/c1-6-9(16)8(7(4-14-6)5-22-23(19,20)21)11-15-10(12(17)18)13(2,3)24-11/h4,10-11,15-16H,5H2,1-3H3,(H,17,18)(H2,19,20,21)/t10-,11-/m1/s1
Definition date:2024-02-19
Last modified:2025-02-28
Release date:2025-03-05
Identifier:(2~{R},4~{R})-5,5-dimethyl-2-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-1,3-thiazolidine-4-carboxylic acid

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数据于2025-10-15公开中

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