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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

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

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

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

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

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

A1H8Q

A1H8Q
Name:	~{N}-(2-ethyl-1,2,3,4-tetrazol-5-yl)thiophene-2-carboxamide
Formula:	C8 H9 N5 O S
SMILES:	CCn1nnc(NC(=O)c2sccc2)n1
InChi:	InChI=1S/C8H9N5OS/c1-2-13-11-8(10-12-13)9-7(14)6-4-3-5-15-6/h3-5H,2H2,1H3,(H,9,11,14)
Definition date:	2024-04-18
Last modified:	2025-04-25
Release date:	2025-04-30
Identifier:	~{N}-(2-ethyl-1,2,3,4-tetrazol-5-yl)thiophene-2-carboxamide

A1H8U

A1H8U
Name:	[(~{R})-(2-hydroxyphenyl)-(2-thiophen-3-ylethanoylamino)methyl]phosphonic acid
Formula:	C13 H14 N O5 P S
SMILES:	Oc1ccccc1[CH](NC(=O)Cc2cscc2)[P](O)(O)=O
InChi:	InChI=1S/C13H14NO5PS/c15-11-4-2-1-3-10(11)13(20(17,18)19)14-12(16)7-9-5-6-21-8-9/h1-6,8,13,15H,7H2,(H,14,16)(H2,17,18,19)/t13-/m0/s1
Definition date:	2024-04-20
Last modified:	2025-04-25
Release date:	2025-04-30
Identifier:	[(~{R})-(2-hydroxyphenyl)-(2-thiophen-3-ylethanoylamino)methyl]phosphonic acid

A1H8V

A1H8V
Name:	[(~{R})-(2-hydroxyphenyl)-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylcarbonylamino)methyl]phosphonic acid
Formula:	C16 H18 N O5 P S
SMILES:	Oc1ccccc1[CH](NC(=O)c2scc3CCCCc23)[P](O)(O)=O
InChi:	InChI=1S/C16H18NO5PS/c18-13-8-4-3-7-12(13)16(23(20,21)22)17-15(19)14-11-6-2-1-5-10(11)9-24-14/h3-4,7-9,16,18H,1-2,5-6H2,(H,17,19)(H2,20,21,22)/t16-/m1/s1
Definition date:	2024-04-20
Last modified:	2025-04-25
Release date:	2025-04-30
Identifier:	[(~{R})-(2-hydroxyphenyl)-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylcarbonylamino)methyl]phosphonic acid

A1H8Y

A1H8Y
Name:	1-(2,3-dimethoxy-9-methyl-5,6,8,9,10,11-hexahydro-7H-5,9:7,11-dimethanobenzo[9]annulen-7-yl)-3-(1-(tetrahydro-2H-pyran-4-carbonyl)piperidin-4-yl)urea
Formula:	C30 H43 N3 O5
SMILES:	COc1cc2[CH]3CC4(C)C[CH](CC(C3)(C4)NC(=O)NC5CCN(CC5)C(=O)C6CCOCC6)c2cc1OC
InChi:	InChI=1S/C30H43N3O5/c1-29-14-20-16-30(18-29,17-21(15-29)24-13-26(37-3)25(36-2)12-23(20)24)32-28(35)31-22-4-8-33(9-5-22)27(34)19-6-10-38-11-7-19/h12-13,19-22H,4-11,14-18H2,1-3H3,(H2,31,32,35)/t20-,21+,29-,30-
Definition date:	2024-04-20
Last modified:	2025-04-25
Release date:	2025-04-30

A1I03

A1I03
Name:	~{N}-[(2~{S})-2-methyl-2-oxidanyl-3-[[(2~{S})-2-pyrrol-1-ylpropanoyl]amino]propyl]-1~{H}-pyrazole-3-carboxamide
Formula:	C15 H21 N5 O3
SMILES:	C[CH](n1cccc1)C(=O)NC[C](C)(O)CNC(=O)c2cc[nH]n2
InChi:	InChI=1S/C15H21N5O3/c1-11(20-7-3-4-8-20)13(21)16-9-15(2,23)10-17-14(22)12-5-6-18-19-12/h3-8,11,23H,9-10H2,1-2H3,(H,16,21)(H,17,22)(H,18,19)/t11-,15-/m0/s1
Definition date:	2025-02-03
Last modified:	2025-04-25
Release date:	2025-04-30
Identifier:	~{N}-[(2~{S})-2-methyl-2-oxidanyl-3-[[(2~{S})-2-pyrrol-1-ylpropanoyl]amino]propyl]-1~{H}-pyrazole-3-carboxamide

A1I2I

A1I2I
Name:	[[(2~{R},3~{S},5~{R})-5-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Formula:	C10 H18 N3 O13 P3
SMILES:	CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)N=C1N
InChi:	InChI=1S/C10H18N3O13P3/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,14H,2,4H2,1H3,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)
Definition date:	2025-02-17
Last modified:	2025-04-25
Release date:	2025-04-30
Identifier:	[[(2~{R},3~{S},5~{R})-5-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

A1I6Z

A1I6Z
Name:	Zidesamtinib
Formula:	C22 H22 F N7 O
SMILES:	CCn1ncc2Cc3nn(C)nc3c4ccc(F)cc4[CH](C)Oc5cc(cnc5N)c12
InChi:	InChI=1S/C22H22FN7O/c1-4-30-21-13(11-26-30)7-18-20(28-29(3)27-18)16-6-5-15(23)9-17(16)12(2)31-19-8-14(21)10-25-22(19)24/h5-6,8-12H,4,7H2,1-3H3,(H2,24,25)/t12-/m1/s1
Definition date:	2025-03-19
Last modified:	2025-04-25
Release date:	2025-04-30

A1IKA

A1IKA
Name:	[(S)-(1-benzothiophen-2-ylcarbonylamino)-(2-hydroxyphenyl)methyl]phosphonic acid
Formula:	C16 H14 N O5 P S
SMILES:	Oc1ccccc1[CH](NC(=O)c2sc3ccccc3c2)[P](O)(O)=O
InChi:	InChI=1S/C16H14NO5PS/c18-12-7-3-2-6-11(12)16(23(20,21)22)17-15(19)14-9-10-5-1-4-8-13(10)24-14/h1-9,16,18H,(H,17,19)(H2,20,21,22)/t16-/m0/s1
Synonyms:	((Benzo[b]thiophene-2-carboxamido)(2-hydroxyphenyl)methyl)phosphonic acid
Definition date:	2024-08-06
Last modified:	2025-04-25
Release date:	2025-04-30
Identifier:	[(~{S})-(1-benzothiophen-2-ylcarbonylamino)-(2-hydroxyphenyl)methyl]phosphonic acid

A1ILE

A1ILE
Name:	1-(3,5-diethanoyl-1,3,5-triazinan-1-yl)ethanone
Formula:	C9 H15 N3 O3
SMILES:	CC(=O)N1CN(CN(C1)C(C)=O)C(C)=O
InChi:	InChI=1S/C9H15N3O3/c1-7(13)10-4-11(8(2)14)6-12(5-10)9(3)15/h4-6H2,1-3H3
Definition date:	2024-08-15
Last modified:	2025-04-25
Release date:	2025-04-30
Identifier:	1-(3,5-diethanoyl-1,3,5-triazinan-1-yl)ethanone

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

A1L4V

A1L4V
Name:	2-methyl-2-[[4-oxidanyl-2-oxidanylidene-1-(1,3-thiazol-4-ylmethoxy)quinolin-3-yl]carbonylamino]propanoic acid
Formula:	C18 H17 N3 O6 S
SMILES:	CC(C)(NC(=O)C1=C(O)c2ccccc2N(OCc3cscn3)C1=O)C(O)=O
InChi:	InChI=1S/C18H17N3O6S/c1-18(2,17(25)26)20-15(23)13-14(22)11-5-3-4-6-12(11)21(16(13)24)27-7-10-8-28-9-19-10/h3-6,8-9,22H,7H2,1-2H3,(H,20,23)(H,25,26)
Definition date:	2024-10-09
Last modified:	2025-04-25
Release date:	2025-04-30
Identifier:	2-methyl-2-[[4-oxidanyl-2-oxidanylidene-1-(1,3-thiazol-4-ylmethoxy)quinolin-3-yl]carbonylamino]propanoic acid

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