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GX1

GX1
Name:	2'-deoxy-5'-O-{(S)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}guanosine
Formula:	C12 H19 N6 O6 P S
SMILES:	O=P(O)(OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O)NCCS
InChi:	InChI=1S/C12H19N6O6PS/c13-12-16-10-9(11(20)17-12)14-5-18(10)8-3-6(19)7(24-8)4-23-25(21,22)15-1-2-26/h5-8,19,26H,1-4H2,(H2,15,21,22)(H3,13,16,17,20)/t6-,7+,8+/m0/s1
Definition date:	2009-09-09
Last modified:	2024-09-27
Identifier:	2'-deoxy-5'-O-{(S)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}guanosine

197

197
Name:	4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-FORMYL-BENZOIC ACID
Formula:	C32 H33 N3 O6
SMILES:	O=Cc1cc(ccc1C(=O)O)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCCC4
InChi:	InChI=1S/C32H33N3O6/c1-21(37)33-29(18-23-12-15-27(32(40)41)26(17-23)20-36)30(38)34-28-9-5-6-16-35(31(28)39)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,28-29H,5-6,9,16,18-19H2,1H3,(H,33,37)(H,34,38)(H,40,41)/t28-,29-/m0/s1
Synonyms:	RU82197
Definition date:	2003-06-20
Last modified:	2024-09-27
Identifier:	4-[(2S)-2-(acetylamino)-3-{[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]amino}-3-oxopropyl]-2-formylbenzoic acid

R1W

R1W
Name:	~{N}-[5-[4-chloranyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]propanamide
Formula:	C28 H30 Cl N5 O
SMILES:	CCC(=O)Nc1cc(ccc1C)c2c([nH]c3nccc(Cl)c23)c4ccc(cc4)N5CCN(C)CC5
InChi:	InChI=1S/C28H30ClN5O/c1-4-24(35)31-23-17-20(6-5-18(23)2)25-26-22(29)11-12-30-28(26)32-27(25)19-7-9-21(10-8-19)34-15-13-33(3)14-16-34/h5-12,17H,4,13-16H2,1-3H3,(H,30,32)(H,31,35)
Definition date:	2020-08-25
Last modified:	2024-09-27
Release date:	2022-02-23
Identifier:	~{N}-[5-[4-chloranyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]propanamide

R28

R28
Name:	propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
Formula:	C32 H41 N7 O4
SMILES:	CCC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(n2)c3cn(C)c4ccccc34)c(OC)cc1N(C)CCN(C)C
InChi:	InChI=1S/C32H41N7O4/c1-9-29(40)34-24-16-25(28(42-8)17-27(24)38(6)15-14-37(4)5)35-32-33-18-22(31(41)43-20(2)3)30(36-32)23-19-39(7)26-13-11-10-12-21(23)26/h10-13,16-20H,9,14-15H2,1-8H3,(H,34,40)(H,33,35,36)
Synonyms:	Mobocertinib, bound form
Definition date:	2020-08-26
Last modified:	2024-09-27
Release date:	2022-02-23
Identifier:	propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

R2E

R2E
Name:	1-[4-[4-[[3,4-bis(chloranyl)-2-fluoranyl-phenyl]amino]-7-methoxy-quinazolin-6-yl]oxypiperidin-1-yl]propan-1-one
Formula:	C23 H23 Cl2 F N4 O3
SMILES:	CCC(=O)N1CCC(CC1)Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC
InChi:	InChI=1S/C23H23Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h4-5,10-13H,3,6-9H2,1-2H3,(H,27,28,29)
Synonyms:	Poziotinib, bound form
Definition date:	2020-08-26
Last modified:	2024-09-27
Release date:	2022-02-23
Identifier:	1-[4-[4-[[3,4-bis(chloranyl)-2-fluoranyl-phenyl]amino]-7-methoxy-quinazolin-6-yl]oxypiperidin-1-yl]propan-1-one

GXP

GXP
Name:	(4S)-4-hydroxy-2,5-dioxopentanoic acid
Formula:	C5 H6 O5
SMILES:	O=CC(O)CC(=O)C(=O)O
InChi:	InChI=1S/C5H6O5/c6-2-3(7)1-4(8)5(9)10/h2-3,7H,1H2,(H,9,10)/t3-/m0/s1
Definition date:	2014-01-16
Last modified:	2024-09-27
Release date:	2014-12-24
Identifier:	(4S)-4-hydroxy-2,5-dioxopentanoic acid

19W

19W
Name:	5-(aminooxy)-L-norvaline
Formula:	C5 H12 N2 O3
SMILES:	O=C(O)C(N)CCCON
InChi:	InChI=1S/C5H12N2O3/c6-4(5(8)9)2-1-3-10-7/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
Definition date:	2012-11-12
Last modified:	2024-09-27
Release date:	2013-08-21
Identifier:	5-(aminooxy)-L-norvaline

GXS

GXS
Name:	(4R)-4-hydroxy-2,5-dioxopentanoic acid
Formula:	C5 H6 O5
SMILES:	O=CC(O)CC(=O)C(=O)O
InChi:	InChI=1S/C5H6O5/c6-2-3(7)1-4(8)5(9)10/h2-3,7H,1H2,(H,9,10)/t3-/m1/s1
Definition date:	2014-01-16
Last modified:	2024-09-27
Release date:	2014-12-24
Identifier:	(4R)-4-hydroxy-2,5-dioxopentanoic acid

R2T

R2T
Name:	beta,gamma-dihydroxyglutamine
Formula:	C5 H10 N2 O5
SMILES:	O=C(N)C(O)C(O)C(C(=O)O)N
InChi:	InChI=1S/C5H10N2O5/c6-1(5(11)12)2(8)3(9)4(7)10/h1-3,8-9H,6H2,(H2,7,10)(H,11,12)/t1-,2+,3-/m0/s1
Definition date:	2014-01-29
Last modified:	2024-09-27
Release date:	2014-05-07
Identifier:	(2S,3R,4S)-2,5-diamino-3,4-dihydroxy-5-oxopentanoic acid (non-preferred name)

1AC

1AC
Name:	1-AMINOCYCLOPROPANECARBOXYLIC ACID
Formula:	C4 H7 N O2
SMILES:	O=C(O)C1(N)CC1
InChi:	InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)
Definition date:	2002-11-27
Last modified:	2024-09-27
Identifier:	1-aminocyclopropanecarboxylic acid

1AD

1AD
Name:	(1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE
Formula:	C15 H25 N3 O
SMILES:	O=C(N1C(C#CC)CCC1CN)C(N)C2CCCC2
InChi:	InChI=1S/C15H25N3O/c1-2-5-12-8-9-13(10-16)18(12)15(19)14(17)11-6-3-4-7-11/h11-14H,3-4,6-10,16-17H2,1H3/t12-,13-,14-/m0/s1
Definition date:	2006-05-05
Last modified:	2024-09-27
Identifier:	(1S)-2-[(2S,5R)-2-(aminomethyl)-5-prop-1-yn-1-ylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethanamine

GYC

GYC
Name:	[(4Z)-2-[(1R)-1-AMINO-2-MERCAPTOETHYL]-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID
Formula:	C14 H15 N3 O4 S
SMILES:	O=C1C(N=C(N1CC(=O)O)C(N)CS)=Cc2ccc(O)cc2
InChi:	InChI=1S/C14H15N3O4S/c15-10(7-22)13-16-11(14(21)17(13)6-12(19)20)5-8-1-3-9(18)4-2-8/h1-5,10,18,22H,6-7,15H2,(H,19,20)/b11-5-/t10-/m0/s1
Synonyms:	CHROMOPHORE (CYS-TYR-GLY)
Definition date:	2006-05-30
Last modified:	2024-09-27
Identifier:	[(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid

GYL

GYL
Name:	N-[3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-1H-1,2,4-triazol-3-yl)phenyl]propanamide
Formula:	C18 H17 Cl F N5 O
SMILES:	c3(Cl)c(CNc2nc(c1cc(NC(CC)=O)ccc1)nn2)c(ccc3)F
InChi:	InChI=1S/C18H17ClFN5O/c1-2-16(26)22-12-6-3-5-11(9-12)17-23-18(25-24-17)21-10-13-14(19)7-4-8-15(13)20/h3-9H,2,10H2,1H3,(H,22,26)(H2,21,23,24,25)
Definition date:	2016-03-24
Last modified:	2024-09-27
Release date:	2018-05-23
Identifier:	N-[3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-1H-1,2,4-triazol-3-yl)phenyl]propanamide

GYS

GYS
Name:	[(4Z)-2-(1-AMINO-2-HYDROXYETHYL)-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID
Formula:	C14 H15 N3 O5
SMILES:	O=C1C(N=C(N1CC(=O)O)C(N)CO)=Cc2ccc(O)cc2
InChi:	InChI=1S/C14H15N3O5/c15-10(7-18)13-16-11(14(22)17(13)6-12(20)21)5-8-1-3-9(19)4-2-8/h1-5,10,18-19H,6-7,15H2,(H,20,21)/b11-5-/t10-/m0/s1
Synonyms:	CHROMOPHORE (SER-TYR-GLY)
Definition date:	2006-05-30
Last modified:	2024-09-27
Identifier:	[(4Z)-2-[(1R)-1-amino-2-hydroxyethyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid

GYV

GYV
Name:	2-acetamido-1-O-carbamoyl-2-deoxy-alpha-D-glucopyranose
Formula:	C9 H16 N2 O7
SMILES:	O=C(OC1OC(C(O)C(O)C1NC(=O)C)CO)N
InChi:	InChI=1S/C9H16N2O7/c1-3(13)11-5-7(15)6(14)4(2-12)17-8(5)18-9(10)16/h4-8,12,14-15H,2H2,1H3,(H2,10,16)(H,11,13)/t4-,5-,6-,7-,8-/m1/s1
Synonyms:	2-(ACETYLAMINO)-1-O-CARBAMOYL-2-DEOXY-ALPHA-D-GLUCOPYRANOSE
Definition date:	2010-01-26
Last modified:	2024-09-27
Identifier:	2-(acetylamino)-1-O-carbamoyl-2-deoxy-alpha-D-glucopyranose

R3W

R3W
Name:	chloroacetic acid
Formula:	C2 H3 Cl O2
SMILES:	ClCC(=O)O
InChi:	InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)
Definition date:	2011-03-22
Last modified:	2024-09-27
Identifier:	chloroacetic acid

GZB

GZB
Name:	2-benzamidoethanoic acid
Formula:	C9 H9 N O3
SMILES:	OC(=O)CNC(=O)c1ccccc1
InChi:	InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
Definition date:	2017-07-22
Last modified:	2024-09-27
Release date:	2017-11-29
Identifier:	2-benzamidoethanoic acid

GZJ

GZJ
Name:	(2S)-2-(acetylamino)butanoic acid
Formula:	C6 H11 N O3
SMILES:	CC(NC(C(=O)O)CC)=O
InChi:	InChI=1S/C6H11NO3/c1-3-5(6(9)10)7-4(2)8/h5H,3H2,1-2H3,(H,7,8)(H,9,10)/t5-/m0/s1
Definition date:	2018-06-06
Last modified:	2024-09-27
Release date:	2019-04-17
Identifier:	(2S)-2-(acetylamino)butanoic acid

R4F

R4F
Name:	1-(2-methylprop-2-enoyl)-1H-indole-3-carbaldehyde, bound form
Formula:	C13 H13 N O2
SMILES:	CC(C)C(=O)n1cc(C=O)c2ccccc21
InChi:	InChI=1S/C13H13NO2/c1-9(2)13(16)14-7-10(8-15)11-5-3-4-6-12(11)14/h3-9H,1-2H3
Definition date:	2022-06-16
Last modified:	2024-09-27
Release date:	2022-10-12
Identifier:	1-(2-methylpropanoyl)-1H-indole-3-carbaldehyde

GZS

GZS
Name:	4-[(4-phenoxyphenyl)sulfonylamino]butanoic acid
Formula:	C16 H17 N O5 S
SMILES:	OC(=O)CCCN[S](=O)(=O)c1ccc(Oc2ccccc2)cc1
InChi:	InChI=1S/C16H17NO5S/c18-16(19)7-4-12-17-23(20,21)15-10-8-14(9-11-15)22-13-5-2-1-3-6-13/h1-3,5-6,8-11,17H,4,7,12H2,(H,18,19)
Definition date:	2022-05-18
Last modified:	2024-09-27
Release date:	2022-06-29
Identifier:	4-[(4-phenoxyphenyl)sulfonylamino]butanoic acid

R4K

R4K
Name:	(2S,3R)-2-azanyl-3-hydroxy-3-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]propanoic acid
Formula:	C11 H12 N2 O5
SMILES:	O=C(O)C(N)C(O)C2(O)c1ccccc1NC2=O
InChi:	InChI=1S/C11H12N2O5/c12-7(9(15)16)8(14)11(18)5-3-1-2-4-6(5)13-10(11)17/h1-4,7-8,14,18H,12H2,(H,13,17)(H,15,16)/t7-,8+,11-/m0/s1
Definition date:	2011-03-25
Last modified:	2024-09-27
Identifier:	(3R)-3-[(3S)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-serine

GZY

GZY
Name:	1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one
Formula:	C13 H17 N O2
SMILES:	C1C(N(C(=O)C)CC1)c2cccc(c2)OC
InChi:	InChI=1S/C13H17NO2/c1-10(15)14-8-4-7-13(14)11-5-3-6-12(9-11)16-2/h3,5-6,9,13H,4,7-8H2,1-2H3/t13-/m0/s1
Definition date:	2018-06-08
Last modified:	2024-09-27
Release date:	2019-03-27
Identifier:	1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one

H00

H00
Name:	4-sulfanylbutanoic acid
Formula:	C4 H8 O2 S
SMILES:	C(C(=O)O)CCS
InChi:	InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)
Definition date:	2017-08-15
Last modified:	2024-09-27
Release date:	2018-02-21
Identifier:	4-sulfanylbutanoic acid

R4R

R4R
Name:	4-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-methylprop-2-enoyl)-1H-indole-3-carbaldehyde, bound form
Formula:	C24 H27 N3 O2
SMILES:	CN1CCN(CC1)c1ccc(cc1)c1cccc2n(cc(C=O)c21)C(=O)C(C)C
InChi:	InChI=1S/C24H27N3O2/c1-17(2)24(29)27-15-19(16-28)23-21(5-4-6-22(23)27)18-7-9-20(10-8-18)26-13-11-25(3)12-14-26/h4-10,15-17H,11-14H2,1-3H3
Definition date:	2022-06-16
Last modified:	2024-09-27
Release date:	2022-10-12
Identifier:	4-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-methylpropanoyl)-1H-indole-3-carbaldehyde

H0A

H0A
Name:	1-[(2S)-2-(4-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepin-1-yl]ethan-1-one
Formula:	C15 H19 N O2
SMILES:	c1(ccc(cc1)OC)C2N(CCC=CC2)C(=O)C
InChi:	InChI=1S/C15H19NO2/c1-12(17)16-11-5-3-4-6-15(16)13-7-9-14(18-2)10-8-13/h3-4,7-10,15H,5-6,11H2,1-2H3/t15-/m0/s1
Definition date:	2018-06-08
Last modified:	2024-09-27
Release date:	2019-03-27
Identifier:	1-[(2S)-2-(4-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepin-1-yl]ethan-1-one

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