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TAZ
TAZ
Name:TAZOBACTAM
Formula:C10 H12 N4 O5 S
SMILES:O=S1(=O)C2CC(=O)N2C(C(=O)O)C1(C)Cn1ccnn1
InChi:InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
Definition date:2000-11-21
Last modified:2025-04-30
Identifier:(1S,2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(1H-1,2,3-triazol-1-yl)methyl]-4lambda~6~-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
HBA
HBA
Name:P-HYDROXYBENZALDEHYDE
Formula:C7 H6 O2
SMILES:O=Cc1ccc(O)cc1
InChi:InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
Definition date:1999-07-08
Last modified:2025-04-30
Identifier:4-hydroxybenzaldehyde
2KA
2KA
Name:2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
Formula:C7 H6 N4 O3
SMILES:O=C(O)c1cnc2N=C(N)NC(=O)c12
InChi:InChI=1S/C7H6N4O3/c8-7-10-4-3(5(12)11-7)2(1-9-4)6(13)14/h1H,(H,13,14)(H4,8,9,10,11,12)
Definition date:2013-11-14
Last modified:2025-04-29
Release date:2013-12-25
Identifier:2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
PKX
PKX
Name:4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dimethoxyquinazolin-2-yl]amino}piperidin-1-yl)methyl]benzamide
Formula:C32 H34 N6 O4
SMILES:Cc1cc(C#N)cc(C)c1Oc1nc(nc2cc(OC)c(OC)cc21)NC1CCN(Cc2ccc(cc2)C(N)=O)CC1
InChi:InChI=1S/C32H34N6O4/c1-19-13-22(17-33)14-20(2)29(19)42-31-25-15-27(40-3)28(41-4)16-26(25)36-32(37-31)35-24-9-11-38(12-10-24)18-21-5-7-23(8-6-21)30(34)39/h5-8,13-16,24H,9-12,18H2,1-4H3,(H2,34,39)(H,35,36,37)
Definition date:2022-05-27
Last modified:2025-04-25
Release date:2025-04-30
Identifier:4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dimethoxyquinazolin-2-yl]amino}piperidin-1-yl)methyl]benzamide
5TI
5TI
Name:5-[3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
Formula:C14 H12 N2 O4
SMILES:COc1ccc(C=CC=C2C(=O)NC(=O)NC2=O)cc1
InChi:InChI=1S/C14H12N2O4/c1-20-10-7-5-9(6-8-10)3-2-4-11-12(17)15-14(19)16-13(11)18/h2-8H,1H3,(H2,15,16,17,18,19)
Definition date:2021-08-24
Last modified:2025-04-25
Release date:2021-12-29
Identifier:5-[3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
A1BCY
A1BCY
Name:N-[(2S)-3-cyclopropyl-1-{[(1Z,2S)-1-imino-4-(methanesulfonyl)butan-2-yl]amino}-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
Formula:C21 H28 N4 O5 S
SMILES:CS(=O)(=O)CCC(C=N)NC(=O)C(CC1CC1)NC(=O)c1cc2c(cccc2OC)[NH]1
InChi:InChI=1S/C21H28N4O5S/c1-30-19-5-3-4-16-15(19)11-18(24-16)21(27)25-17(10-13-6-7-13)20(26)23-14(12-22)8-9-31(2,28)29/h3-5,11-14,17,22,24H,6-10H2,1-2H3,(H,23,26)(H,25,27)/b22-12+/t14-,17-/m0/s1
Definition date:2024-10-07
Last modified:2025-04-25
Release date:2025-04-30
Identifier:N-[(2S)-3-cyclopropyl-1-{[(1Z,2S)-1-imino-4-(methanesulfonyl)butan-2-yl]amino}-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
A1BCZ
A1BCZ
Name:N-[(2S)-3-cyclopropyl-1-({(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
Formula:C23 H29 N5 O4
SMILES:COc1cccc2[NH]c(cc12)C(=O)NC(CC1CC1)C(=O)NC(CC1CCNC1=O)C=N
InChi:InChI=1S/C23H29N5O4/c1-32-20-4-2-3-17-16(20)11-19(27-17)23(31)28-18(9-13-5-6-13)22(30)26-15(12-24)10-14-7-8-25-21(14)29/h2-4,11-15,18,24,27H,5-10H2,1H3,(H,25,29)(H,26,30)(H,28,31)/b24-12+/t14-,15+,18-/m0/s1
Definition date:2024-10-07
Last modified:2025-04-25
Release date:2025-04-30
Identifier:N-[(2S)-3-cyclopropyl-1-({(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
A1B8B
A1B8B
Name:6-(4-methylpiperazin-1-yl)-3-phenyl-4-(pyridin-4-yl)pyridazine
Formula:C20 H21 N5
SMILES:CN1CCN(CC1)c1nnc(c2ccccc2)c(c1)c1ccncc1
InChi:InChI=1S/C20H21N5/c1-24-11-13-25(14-12-24)19-15-18(16-7-9-21-10-8-16)20(23-22-19)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3
Definition date:2025-04-09
Last modified:2025-04-25
Release date:2025-04-30
Identifier:6-(4-methylpiperazin-1-yl)-3-phenyl-4-(pyridin-4-yl)pyridazine
A1A0A
A1A0A
Name:(6M)-6-{5-[(4,4-difluoropiperidin-1-yl)methyl]-2,3-difluorophenyl}-4-methylpyridin-2-amine
Formula:C18 H19 F4 N3
SMILES:Cc1cc(nc(N)c1)c1cc(cc(F)c1F)CN1CCC(F)(F)CC1
InChi:InChI=1S/C18H19F4N3/c1-11-6-15(24-16(23)7-11)13-8-12(9-14(19)17(13)20)10-25-4-2-18(21,22)3-5-25/h6-9H,2-5,10H2,1H3,(H2,23,24)
Definition date:2024-07-30
Last modified:2025-04-25
Release date:2025-04-30
Identifier:(6M)-6-{5-[(4,4-difluoropiperidin-1-yl)methyl]-2,3-difluorophenyl}-4-methylpyridin-2-amine
A1A0B
A1A0B
Name:(6M)-6-{2,3-difluoro-5-[(methylamino)methyl]phenyl}-4-methylpyridin-2-amine
Formula:C14 H15 F2 N3
SMILES:Cc1cc(nc(N)c1)c1cc(CNC)cc(F)c1F
InChi:InChI=1S/C14H15F2N3/c1-8-3-12(19-13(17)4-8)10-5-9(7-18-2)6-11(15)14(10)16/h3-6,18H,7H2,1-2H3,(H2,17,19)
Definition date:2024-07-30
Last modified:2025-04-25
Release date:2025-04-30
Identifier:(6M)-6-{2,3-difluoro-5-[(methylamino)methyl]phenyl}-4-methylpyridin-2-amine
A1A0E
A1A0E
Name:(2M)-4-methyl-5'-[(methylamino)methyl][2,3'-bipyridin]-6-amine
Formula:C13 H16 N4
SMILES:Cc1cc(nc(N)c1)c1cc(CNC)cnc1
InChi:InChI=1S/C13H16N4/c1-9-3-12(17-13(14)4-9)11-5-10(6-15-2)7-16-8-11/h3-5,7-8,15H,6H2,1-2H3,(H2,14,17)
Definition date:2024-07-30
Last modified:2025-04-25
Release date:2025-04-30
Identifier:(2M)-4-methyl-5'-[(methylamino)methyl][2,3'-bipyridin]-6-amine
A1A0F
A1A0F
Name:(6P)-4-methyl-6-{3-[(methylamino)methyl]-5-(trifluoromethyl)phenyl}pyridin-2-amine
Formula:C15 H16 F3 N3
SMILES:Cc1cc(nc(N)c1)c1cc(CNC)cc(c1)C(F)(F)F
InChi:InChI=1S/C15H16F3N3/c1-9-3-13(21-14(19)4-9)11-5-10(8-20-2)6-12(7-11)15(16,17)18/h3-7,20H,8H2,1-2H3,(H2,19,21)
Definition date:2024-07-30
Last modified:2025-04-25
Release date:2025-04-30
Identifier:(6P)-4-methyl-6-{3-[(methylamino)methyl]-5-(trifluoromethyl)phenyl}pyridin-2-amine
A1A3F
A1A3F
Name:(3P)-3-(6-amino-4-methylpyridin-2-yl)-5-[(methylamino)methyl]benzonitrile
Formula:C15 H16 N4
SMILES:Cc1cc(nc(N)c1)c1cc(C#N)cc(CNC)c1
InChi:InChI=1S/C15H16N4/c1-10-3-14(19-15(17)4-10)13-6-11(8-16)5-12(7-13)9-18-2/h3-7,18H,9H2,1-2H3,(H2,17,19)
Definition date:2024-08-23
Last modified:2025-04-25
Release date:2025-04-30
Identifier:(3P)-3-(6-amino-4-methylpyridin-2-yl)-5-[(methylamino)methyl]benzonitrile
A1A8T
A1A8T
Name:3-methyl-L-isovaline
Formula:C6 H13 N O2
SMILES:CC(C)C(C)(N)C(=O)O
InChi:InChI=1S/C6H13NO2/c1-4(2)6(3,7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t6-/m0/s1
Definition date:2024-09-20
Last modified:2025-04-25
Release date:2025-04-30
Identifier:3-methyl-L-isovaline
A1BNA
A1BNA
Name:(2S)-methoxy[(2R,3S)-3,5,7,10-tetrahydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]acetic acid
Formula:C18 H18 O8
SMILES:O=C(O)C(OC)C1Cc2cc3cc(O)c(C)c(O)c3c(O)c2C(=O)C1O
InChi:InChI=1S/C18H18O8/c1-6-10(19)5-8-3-7-4-9(17(26-2)18(24)25)14(21)16(23)12(7)15(22)11(8)13(6)20/h3,5,9,14,17,19-22H,4H2,1-2H3,(H,24,25)/t9-,14+,17+/m1/s1
Definition date:2025-01-02
Last modified:2025-04-25
Release date:2025-04-30
Identifier:(2S)-methoxy[(2R,3S)-3,5,7,10-tetrahydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]acetic acid
A1BNB
A1BNB
Name:methyl 5-methyl-L-tryptophanate
Formula:C13 H16 N2 O2
SMILES:O=C(OC)C(N)Cc1c[NH]c2ccc(C)cc21
InChi:InChI=1S/C13H16N2O2/c1-8-3-4-12-10(5-8)9(7-15-12)6-11(14)13(16)17-2/h3-5,7,11,15H,6,14H2,1-2H3/t11-/m0/s1
Definition date:2025-01-02
Last modified:2025-04-25
Release date:2025-04-30
Identifier:methyl 5-methyl-L-tryptophanate
A1BNU
A1BNU
Name:N~4~-(2-aminoethyl)-N~4~-methylpyrimidine-2,4-diamine
Formula:C7 H13 N5
SMILES:CN(CCN)c1ccnc(N)n1
InChi:InChI=1S/C7H13N5/c1-12(5-3-8)6-2-4-10-7(9)11-6/h2,4H,3,5,8H2,1H3,(H2,9,10,11)
Definition date:2025-01-08
Last modified:2025-04-25
Release date:2025-04-30
Identifier:N~4~-(2-aminoethyl)-N~4~-methylpyrimidine-2,4-diamine
A1BW2
A1BW2
Name:(5P)-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
Formula:C23 H23 Cl2 F6 N3 O4 S
SMILES:O=C(c1nc(sc1c1ccc(c(Cl)c1Cl)C(O)(C(F)(F)F)C(F)(F)F)C(=O)NCC(C)(C)O)N1CCCC1C
InChi:InChI=1S/C23H23Cl2F6N3O4S/c1-10-5-4-8-34(10)19(36)15-16(39-18(33-15)17(35)32-9-20(2,3)37)11-6-7-12(14(25)13(11)24)21(38,22(26,27)28)23(29,30)31/h6-7,10,37-38H,4-5,8-9H2,1-3H3,(H,32,35)/t10-/m0/s1
Definition date:2025-02-14
Last modified:2025-04-25
Release date:2025-04-30
Identifier:(5P)-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
A1CAE
A1CAE
Name:(1R,3R)-3-(3-{2-[4-(methanesulfonyl)phenyl]acetamido}-1H-pyrazol-5-yl)cyclopentyl (1-methylcyclopropyl)carbamate
Formula:C22 H28 N4 O5 S
SMILES:O=C(Nc1cc([NH]n1)C1CCC(OC(=O)NC2(C)CC2)C1)Cc1ccc(cc1)S(C)(=O)=O
InChi:InChI=1S/C22H28N4O5S/c1-22(9-10-22)24-21(28)31-16-6-5-15(12-16)18-13-19(26-25-18)23-20(27)11-14-3-7-17(8-4-14)32(2,29)30/h3-4,7-8,13,15-16H,5-6,9-12H2,1-2H3,(H,24,28)(H2,23,25,26,27)/t15-,16-/m1/s1
Definition date:2025-04-22
Last modified:2025-04-25
Release date:2025-04-30
Identifier:(1R,3R)-3-(3-{2-[4-(methanesulfonyl)phenyl]acetamido}-1H-pyrazol-5-yl)cyclopentyl (1-methylcyclopropyl)carbamate
A1CAF
A1CAF
Name:(1R,3R)-3-{3-[(cyclohexanecarbonyl)amino]-1H-pyrazol-5-yl}cyclopentyl [(1S)-1-cyclopropylethyl]carbamate
Formula:C21 H32 N4 O3
SMILES:O=C(Nc1cc([NH]n1)C1CCC(OC(=O)NC(C)C2CC2)C1)C1CCCCC1
InChi:InChI=1S/C21H32N4O3/c1-13(14-7-8-14)22-21(27)28-17-10-9-16(11-17)18-12-19(25-24-18)23-20(26)15-5-3-2-4-6-15/h12-17H,2-11H2,1H3,(H,22,27)(H2,23,24,25,26)/t13-,16+,17+/m0/s1
Definition date:2025-04-22
Last modified:2025-04-25
Release date:2025-04-30
Identifier:(1R,3R)-3-{3-[(cyclohexanecarbonyl)amino]-1H-pyrazol-5-yl}cyclopentyl [(1S)-1-cyclopropylethyl]carbamate
A1CAH
A1CAH
Name:(1R,3R)-3-{3-[(pyrazine-2-carbonyl)amino]-1H-pyrazol-5-yl}cyclopentyl [(1S)-1-cyclopropylethyl]carbamate
Formula:C19 H24 N6 O3
SMILES:O=C(Nc1cc([NH]n1)C1CCC(OC(=O)NC(C)C2CC2)C1)c1cnccn1
InChi:InChI=1S/C19H24N6O3/c1-11(12-2-3-12)22-19(27)28-14-5-4-13(8-14)15-9-17(25-24-15)23-18(26)16-10-20-6-7-21-16/h6-7,9-14H,2-5,8H2,1H3,(H,22,27)(H2,23,24,25,26)/t11-,13+,14+/m0/s1
Definition date:2025-04-22
Last modified:2025-04-25
Release date:2025-04-30
Identifier:(1R,3R)-3-{3-[(pyrazine-2-carbonyl)amino]-1H-pyrazol-5-yl}cyclopentyl [(1S)-1-cyclopropylethyl]carbamate
A1CAI
A1CAI
Name:(1R,3R)-3-{3-[2-(4-methoxyphenyl)acetamido]-1H-pyrazol-5-yl}cyclopentyl propan-2-ylcarbamate
Formula:C21 H28 N4 O4
SMILES:O=C(Nc1cc([NH]n1)C1CCC(OC(=O)NC(C)C)C1)Cc1ccc(OC)cc1
InChi:InChI=1S/C21H28N4O4/c1-13(2)22-21(27)29-17-9-6-15(11-17)18-12-19(25-24-18)23-20(26)10-14-4-7-16(28-3)8-5-14/h4-5,7-8,12-13,15,17H,6,9-11H2,1-3H3,(H,22,27)(H2,23,24,25,26)/t15-,17-/m1/s1
Definition date:2025-04-22
Last modified:2025-04-25
Release date:2025-04-30
Identifier:(1R,3R)-3-{3-[2-(4-methoxyphenyl)acetamido]-1H-pyrazol-5-yl}cyclopentyl propan-2-ylcarbamate
A1D8V
A1D8V
Name:5-[[(2~{S})-azetidin-2-yl]methoxy]-2-chloranyl-pyridine
Formula:C9 H11 Cl N2 O
SMILES:Clc1ccc(OC[CH]2CCN2)cn1
InChi:InChI=1S/C9H11ClN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2,5,7,11H,3-4,6H2/t7-/m0/s1
Definition date:2024-06-07
Last modified:2025-04-25
Release date:2025-04-30
Identifier:5-[[(2~{S})-azetidin-2-yl]methoxy]-2-chloranyl-pyridine
A1L1B
A1L1B
Name:(2~{R})-~{N}-[(1~{S})-1-(4-fluorophenyl)ethyl]-2-[[(2~{R})-2-oxidanylpropanoyl]-(6-phenylpyridin-3-yl)amino]-2-pyridin-3-yl-propanamide
Formula:C30 H29 F N4 O3
SMILES:C[CH](O)C(=O)N(c1ccc(nc1)c2ccccc2)[C](C)(C(=O)N[CH](C)c3ccc(F)cc3)c4cccnc4
InChi:InChI=1S/C30H29FN4O3/c1-20(22-11-13-25(31)14-12-22)34-29(38)30(3,24-10-7-17-32-18-24)35(28(37)21(2)36)26-15-16-27(33-19-26)23-8-5-4-6-9-23/h4-21,36H,1-3H3,(H,34,38)/t20-,21+,30+/m0/s1
Definition date:2024-04-26
Last modified:2025-04-25
Release date:2025-04-30
Identifier:(2~{R})-~{N}-[(1~{S})-1-(4-fluorophenyl)ethyl]-2-[[(2~{R})-2-oxidanylpropanoyl]-(6-phenylpyridin-3-yl)amino]-2-pyridin-3-yl-propanamide
A1L1R
A1L1R
Name:~{N}-(7-methyl-1,8-naphthyridin-2-yl)-2-[[2-[(7-methyl-1,8-naphthyridin-2-yl)amino]-2-oxidanylidene-ethyl]amino]ethanamide
Formula:C22 H21 N7 O2
SMILES:Cc1ccc2ccc(NC(=O)CNCC(=O)Nc3ccc4ccc(C)nc4n3)nc2n1
InChi:InChI=1S/C22H21N7O2/c1-13-3-5-15-7-9-17(28-21(15)24-13)26-19(30)11-23-12-20(31)27-18-10-8-16-6-4-14(2)25-22(16)29-18/h3-10,23H,11-12H2,1-2H3,(H,24,26,28,30)(H,25,27,29,31)
Definition date:2024-05-09
Last modified:2025-04-25
Release date:2025-04-30
Identifier:~{N}-(7-methyl-1,8-naphthyridin-2-yl)-2-[[2-[(7-methyl-1,8-naphthyridin-2-yl)amino]-2-oxidanylidene-ethyl]amino]ethanamide

237992

数据于2025-06-25公开中

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