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A1EAA

A1EAA
Name:	~{N}-[4-[2-(cyclopropylcarbonylamino)pyridin-4-yl]oxy-2,3-dimethyl-phenyl]-1-(4-fluorophenyl)-2-oxidanylidene-pyridine-3-carboxamide
Formula:	C29 H25 F N4 O4
SMILES:	Cc1c(C)c(Oc2ccnc(NC(=O)C3CC3)c2)ccc1NC(=O)C4=CC=CN(C4=O)c5ccc(F)cc5
InChi:	InChI=1S/C29H25FN4O4/c1-17-18(2)25(38-22-13-14-31-26(16-22)33-27(35)19-5-6-19)12-11-24(17)32-28(36)23-4-3-15-34(29(23)37)21-9-7-20(30)8-10-21/h3-4,7-16,19H,5-6H2,1-2H3,(H,32,36)(H,31,33,35)
Synonyms:	Ripk3-IN-1
Definition date:	2024-07-30
Last modified:	2025-05-02
Release date:	2025-05-07
Identifier:	~{N}-[4-[2-(cyclopropylcarbonylamino)pyridin-4-yl]oxy-2,3-dimethyl-phenyl]-1-(4-fluorophenyl)-2-oxidanylidene-pyridine-3-carboxamide

A1EB3

A1EB3
Name:	N-[5-[[4-[(5-cyanopyridin-2-yl)amino]cyclohexyl]-[(phenylmethyl)carbamoyl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]propanamide
Formula:	C36 H46 N8 O2
SMILES:	CCC(=O)Nc1cc(ccc1N2CC[CH](CC2)N(C)C)N([CH]3CC[CH](CC3)Nc4ccc(cn4)C#N)C(=O)NCc5ccccc5
InChi:	InChI=1S/C36H46N8O2/c1-4-35(45)41-32-22-31(15-16-33(32)43-20-18-29(19-21-43)42(2)3)44(36(46)39-24-26-8-6-5-7-9-26)30-13-11-28(12-14-30)40-34-17-10-27(23-37)25-38-34/h5-10,15-17,22,25,28-30H,4,11-14,18-21,24H2,1-3H3,(H,38,40)(H,39,46)(H,41,45)/t28-,30-
Synonyms:	YJZ5118
Definition date:	2024-09-19
Last modified:	2025-05-02
Release date:	2025-05-07
Identifier:	~{N}-[5-[[4-[(5-cyanopyridin-2-yl)amino]cyclohexyl]-[(phenylmethyl)carbamoyl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]propanamide

A1IFQ

A1IFQ
Name:	(7~{S})-1-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)amino]-6,6-dimethyl-7-oxidanyl-7,8-dihydrobenzo[cd]indole-3-carboxylic acid
Formula:	C26 H24 N2 O5
SMILES:	CC1(C)[CH](O)Cc2n(c3ccc(O)cc3)c(Nc4ccc(O)cc4)c5c(ccc1c25)C(O)=O
InChi:	InChI=1S/C26H24N2O5/c1-26(2)19-12-11-18(25(32)33)22-23(19)20(13-21(26)31)28(15-5-9-17(30)10-6-15)24(22)27-14-3-7-16(29)8-4-14/h3-12,21,27,29-31H,13H2,1-2H3,(H,32,33)/t21-/m0/s1
Definition date:	2024-06-25
Last modified:	2025-05-02
Release date:	2025-05-07
Identifier:	(7~{S})-1-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)amino]-6,6-dimethyl-7-oxidanyl-7,8-dihydrobenzo[cd]indole-3-carboxylic acid

A1IGV

A1IGV
Name:	(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(2~{S})-7-methyl-4-methylidene-7-oxidanyl-octan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
Formula:	C29 H46 O3
SMILES:	C[CH](CC(=C)CCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
InChi:	InChI=1S/C29H46O3/c1-19(13-15-28(4,5)32)16-20(2)25-11-12-26-22(8-7-14-29(25,26)6)9-10-23-17-24(30)18-27(31)21(23)3/h9-10,20,24-27,30-32H,1,3,7-8,11-18H2,2,4-6H3/b22-9+,23-10-/t20-,24+,25-,26+,27+,29-/m1/s1
Definition date:	2024-07-02
Last modified:	2025-05-02
Release date:	2025-05-07
Identifier:	(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(2~{S})-7-methyl-4-methylidene-7-oxidanyl-octan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol

A1IL3

A1IL3
Name:	5-(2-propoxyphenyl)-3,4-dihydro-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
Formula:	C13 H13 N5 O2
SMILES:	CCCOc1ccccc1C2=NC(=O)c3nn[nH]c3N2
InChi:	InChI=1S/C13H13N5O2/c1-2-7-20-9-6-4-3-5-8(9)11-14-12-10(13(19)15-11)16-18-17-12/h3-6H,2,7H2,1H3,(H2,14,15,16,17,18,19)
Definition date:	2024-08-20
Last modified:	2025-05-02
Release date:	2025-05-07
Identifier:	5-(2-propoxyphenyl)-3,4-dihydro-[1,2,3]triazolo[4,5-d]pyrimidin-7-one

A1IMZ

A1IMZ
Name:	Mitoglitazone (R-form)
Formula:	C19 H18 N2 O4 S
SMILES:	CCc1ccc(nc1)C(=O)COc2ccc(C[CH]3SC(=O)NC3=O)cc2
InChi:	InChI=1S/C19H18N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,17H,2,9,11H2,1H3,(H,21,23,24)/t17-/m1/s1
Synonyms:	(5R)-5-[[4-[2-(5-ethylpyridin-2-yl)-2-oxidanylidene-ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
Definition date:	2024-08-28
Last modified:	2025-05-02
Release date:	2025-05-07
Identifier:	(5~{R})-5-[[4-[2-(5-ethylpyridin-2-yl)-2-oxidanylidene-ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

A1IOR

A1IOR
Name:	~{N}-[[1-[[[(2~{S})-4-methyl-2-oxidanyl-pentanoyl]amino]methyl]cyclobutyl]methyl]-1~{H}-pyrazole-3-carboxamide
Formula:	C16 H26 N4 O3
SMILES:	CC(C)C[CH](O)C(=O)NCC1(CCC1)CNC(=O)c2cc[nH]n2
InChi:	InChI=1S/C16H26N4O3/c1-11(2)8-13(21)15(23)18-10-16(5-3-6-16)9-17-14(22)12-4-7-19-20-12/h4,7,11,13,21H,3,5-6,8-10H2,1-2H3,(H,17,22)(H,18,23)(H,19,20)/t13-/m0/s1
Definition date:	2024-09-16
Last modified:	2025-05-02
Release date:	2025-05-07
Identifier:	~{N}-[[1-[[[(2~{S})-4-methyl-2-oxidanyl-pentanoyl]amino]methyl]cyclobutyl]methyl]-1~{H}-pyrazole-3-carboxamide

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

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

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

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

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

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

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

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

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