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40C

40C
Name:	N-[(4-amino-2-oxopyrimidin-1(2H)-yl)acetyl]-N-[(2S)-2-aminopropyl]glycine
Formula:	C11 H17 N5 O4
SMILES:	O=C(N(CC(=O)O)CC(N)C)CN1C=CC(=NC1=O)N
InChi:	InChI=1S/C11H17N5O4/c1-7(12)4-16(6-10(18)19)9(17)5-15-3-2-8(13)14-11(15)20/h2-3,7H,4-6,12H2,1H3,(H,18,19)(H2,13,14,20)/t7-/m0/s1
Definition date:	2010-04-26
Last modified:	2024-09-27
Identifier:	N-[(4-amino-2-oxopyrimidin-1(2H)-yl)acetyl]-N-[(2S)-2-aminopropyl]glycine

IYB

IYB
Name:	undecyl dihydrogen phosphate
Formula:	C11 H25 O4 P
SMILES:	CCCCCCCCCCCO[P](O)(O)=O
InChi:	InChI=1S/C11H25O4P/c1-2-3-4-5-6-7-8-9-10-11-15-16(12,13)14/h2-11H2,1H3,(H2,12,13,14)
Definition date:	2022-04-20
Last modified:	2024-09-27
Release date:	2022-09-28
Identifier:	undecyl dihydrogen phosphate

40G

40G
Name:	N-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)acetyl]-N-[(2S)-2-aminopropyl]glycine
Formula:	C12 H17 N7 O4
SMILES:	O=C(O)CN(C(=O)Cn1c2N=C(NC(=O)c2nc1)N)CC(N)C
InChi:	InChI=1S/C12H17N7O4/c1-6(13)2-18(4-8(21)22)7(20)3-19-5-15-9-10(19)16-12(14)17-11(9)23/h5-6H,2-4,13H2,1H3,(H,21,22)(H3,14,16,17,23)/t6-/m0/s1
Definition date:	2010-04-26
Last modified:	2024-09-27
Identifier:	N-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)acetyl]-N-[(2S)-2-aminopropyl]glycine

40I

40I
Name:	N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-[(3S}-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]furan-2-carboxamide
Formula:	C24 H36 N4 O6
SMILES:	CC(C)C[CH](NC(=O)[CH](NC(=O)c1occc1)C(C)C)C(=O)N[CH](C[CH]2CCCNC2=O)C=O
InChi:	InChI=1S/C24H36N4O6/c1-14(2)11-18(22(31)26-17(13-29)12-16-7-5-9-25-21(16)30)27-24(33)20(15(3)4)28-23(32)19-8-6-10-34-19/h6,8,10,13-18,20H,5,7,9,11-12H2,1-4H3,(H,25,30)(H,26,31)(H,27,33)(H,28,32)/t16-,17-,18-,20-/m0/s1
Definition date:	2022-02-01
Last modified:	2024-09-27
Release date:	2022-12-28
Identifier:	~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]furan-2-carboxamide

40M

40M
Name:	N-(2-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}-3-methylphenyl)propanamide
Formula:	C26 H24 Cl2 N4 O3
SMILES:	O=C(Nc1c(c(ccc1)C)Nc3ncc2cc(ccc2n3)c4c(c(cc(c4Cl)OC)OC)Cl)CC
InChi:	InChI=1S/C26H24Cl2N4O3/c1-5-21(33)30-18-8-6-7-14(2)25(18)32-26-29-13-16-11-15(9-10-17(16)31-26)22-23(27)19(34-3)12-20(35-4)24(22)28/h6-13H,5H2,1-4H3,(H,30,33)(H,29,31,32)
Synonyms:	BLU9931 bound form
Definition date:	2015-01-05
Last modified:	2024-09-27
Release date:	2015-04-01
Identifier:	N-(2-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}-3-methylphenyl)propanamide

40T

40T
Name:	N-[(2S)-2-aminopropyl]-N-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]glycine
Formula:	C12 H18 N4 O5
SMILES:	O=C(N(CC(=O)O)CC(N)C)CN1C=C(C(=O)NC1=O)C
InChi:	InChI=1S/C12H18N4O5/c1-7-3-16(12(21)14-11(7)20)5-9(17)15(4-8(2)13)6-10(18)19/h3,8H,4-6,13H2,1-2H3,(H,18,19)(H,14,20,21)/t8-/m0/s1
Definition date:	2010-04-26
Last modified:	2024-09-27
Identifier:	N-[(2S)-2-aminopropyl]-N-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]glycine

IYR

IYR
Name:	3-IODO-TYROSINE
Formula:	C9 H10 I N O3
SMILES:	Ic1cc(ccc1O)CC(C(=O)O)N
InChi:	InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	3-iodo-L-tyrosine

412

412
Name:	(R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHENETHYL)GUANIDINE
Formula:	C12 H18 B N3 O3
SMILES:	OCC1OB(OC1)c2ccc(cc2)CCNC(=[N@H])N
InChi:	InChI=1S/C12H18BN3O3/c14-12(15)16-6-5-9-1-3-10(4-2-9)13-18-8-11(7-17)19-13/h1-4,11,17H,5-8H2,(H4,14,15,16)/t11-/m1/s1
Definition date:	2005-06-02
Last modified:	2024-09-27
Identifier:	1-(2-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl)guanidine

IZS

IZS
Name:	ethyl 2-[(4,6-diethylpyrimidin-2-yl)-methyl-amino]ethanoate
Formula:	C13 H21 N3 O2
SMILES:	CCOC(=O)CN(C)c1nc(CC)cc(CC)n1
InChi:	InChI=1S/C13H21N3O2/c1-5-10-8-11(6-2)15-13(14-10)16(4)9-12(17)18-7-3/h8H,5-7,9H2,1-4H3
Definition date:	2023-08-04
Last modified:	2024-09-27
Release date:	2023-10-25
Identifier:	ethyl 2-[(4,6-diethylpyrimidin-2-yl)-methyl-amino]ethanoate

420

420
Name:	N-[2-({[5-(DIMETHYLAMINO)NAPHTHALEN-1-YL]SULFONYL}AMINO)ETHYL]-2-IODOACETAMIDE
Formula:	C16 H20 I N3 O3 S
SMILES:	ICC(=O)NCCNS(=O)(=O)c1cccc2c1cccc2N(C)C
InChi:	InChI=1S/C16H20IN3O3S/c1-20(2)14-7-3-6-13-12(14)5-4-8-15(13)24(22,23)19-10-9-18-16(21)11-17/h3-8,19H,9-11H2,1-2H3,(H,18,21)
Definition date:	2009-10-19
Last modified:	2024-09-27
Identifier:	N-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]-2-iodoacetamide

424

424
Name:	(2S,4R)-1-[1-(4-chlorophenyl)cyclopropyl]carbonyl-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide
Formula:	C25 H25 Cl2 N3 O4 S
SMILES:	O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C4(c3ccc(Cl)cc3)CC4)C5
InChi:	InChI=1S/C25H25Cl2N3O4S/c26-17-7-5-16(6-8-17)25(11-12-25)23(32)30-14-18(35(33,34)21-4-2-1-3-19(21)27)13-20(30)22(31)29-24(15-28)9-10-24/h1-8,15,18,20,28H,9-14H2,(H,29,31)/b28-15+/t18-,20+/m1/s1
Definition date:	2010-10-15
Last modified:	2024-09-27
Identifier:	(4R)-1-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-4-[(2-chlorophenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropyl}-L-prolinamide

427

427
Name:	(R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHENYL)GUANIDINE
Formula:	C10 H14 B N3 O3
SMILES:	OCC1OB(OC1)c2ccc(NC(=[N@H])N)cc2
InChi:	InChI=1S/C10H14BN3O3/c12-10(13)14-8-3-1-7(2-4-8)11-16-6-9(5-15)17-11/h1-4,9,15H,5-6H2,(H4,12,13,14)/t9-/m1/s1
Definition date:	2005-06-02
Last modified:	2024-09-27
Identifier:	1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}guanidine

42X

42X
Name:	N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-[2-(propanoylamino)ethyl]-beta-alaninamide
Formula:	C14 H28 N3 O8 P
SMILES:	O=P(OCC(C(O)C(=O)NCCC(=O)NCCNC(=O)CC)(C)C)(O)O
InChi:	InChI=1S/C14H28N3O8P/c1-4-10(18)15-7-8-16-11(19)5-6-17-13(21)12(20)14(2,3)9-25-26(22,23)24/h12,20H,4-9H2,1-3H3,(H,15,18)(H,16,19)(H,17,21)(H2,22,23,24)/t12-/m0/s1
Definition date:	2015-01-23
Last modified:	2024-09-27
Release date:	2016-01-27
Identifier:	N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-[2-(propanoylamino)ethyl]-beta-alaninamide

44S

44S
Name:	2-deoxy-6-O-phosphono-beta-D-lyxo-hexofuranose
Formula:	C6 H13 O8 P
SMILES:	O=P(O)(O)OCC(O)C1OC(O)CC1O
InChi:	InChI=1S/C6H13O8P/c7-3-1-5(9)14-6(3)4(8)2-13-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5-,6-/m1/s1
Synonyms:	tagatose-6-phosphate, bound form
Definition date:	2015-02-11
Last modified:	2024-09-27
Release date:	2016-01-20
Identifier:	2-deoxy-6-O-phosphono-beta-D-lyxo-hexofuranose

451

451
Name:	N-(6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin-2-yl)acetamide
Formula:	C22 H27 N O7
SMILES:	O=C(Nc2ccc1OCCOCCOc3ccccc3OCCOCCOc1c2)C
InChi:	InChI=1S/C22H27NO7/c1-17(24)23-18-6-7-21-22(16-18)30-15-11-26-9-13-28-20-5-3-2-4-19(20)27-12-8-25-10-14-29-21/h2-7,16H,8-15H2,1H3,(H,23,24)
Synonyms:	N-(Dibenzo-18-crown-6-ether)-acetamide
Definition date:	2009-01-28
Last modified:	2024-09-27
Identifier:	N-(6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin-2-yl)acetamide

3E5

3E5
Name:	N-[(benzyloxy)carbonyl]-L-leucyl-N-{(2S,3S)-1-[(2,4-dimethylphenyl)amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl}-L-leucinamide
Formula:	C35 H52 N4 O6
SMILES:	O=C(Nc1ccc(cc1C)C)C(O)C(NC(=O)C(NC(=O)C(NC(=O)OCc2ccccc2)CC(C)C)CC(C)C)CC(C)C
InChi:	InChI=1S/C35H52N4O6/c1-21(2)16-28(31(40)34(43)36-27-15-14-24(7)19-25(27)8)37-32(41)29(17-22(3)4)38-33(42)30(18-23(5)6)39-35(44)45-20-26-12-10-9-11-13-26/h9-15,19,21-23,28-31,40H,16-18,20H2,1-8H3,(H,36,43)(H,37,41)(H,38,42)(H,39,44)/t28-,29-,30-,31-/m0/s1
Definition date:	2014-08-05
Last modified:	2024-09-27
Release date:	2014-08-13
Identifier:	N-[(benzyloxy)carbonyl]-L-leucyl-N-{(2S,3S)-1-[(2,4-dimethylphenyl)amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl}-L-leucinamide

3F7

3F7
Name:	1,1'-benzene-1,4-diylbis(1H-pyrrole-2,5-dione)
Formula:	C14 H8 N2 O4
SMILES:	O=C3C=CC(=O)N3c1ccc(cc1)N2C(=O)C=CC2=O
InChi:	InChI=1S/C14H8N2O4/c17-11-5-6-12(18)15(11)9-1-2-10(4-3-9)16-13(19)7-8-14(16)20/h1-8H
Definition date:	2014-08-06
Last modified:	2024-09-27
Release date:	2014-12-10
Identifier:	1,1'-benzene-1,4-diylbis(1H-pyrrole-2,5-dione)

3F8

3F8
Name:	1,1'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis(1H-pyrrole-2,5-dione)
Formula:	C14 H16 N2 O6
SMILES:	O=C1C=CC(=O)N1CCOCCOCCN2C(=O)C=CC2=O
InChi:	InChI=1S/C14H16N2O6/c17-11-1-2-12(18)15(11)5-7-21-9-10-22-8-6-16-13(19)3-4-14(16)20/h1-4H,5-10H2
Definition date:	2014-08-07
Last modified:	2024-09-27
Release date:	2014-12-10
Identifier:	1,1'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis(1H-pyrrole-2,5-dione)

3FC

3FC
Name:	(1R)-2,2-DIMETHYL-1-({5-[4-(TRIFLUOROMETHYL)PHENYL]-1,3,4-OXADIAZOL-2-YL}METHYL)PROPYL (1S)-1-{OXO[(2-OXO-1,3-OXAZOLIDIN-3-YL)AMINO]ACETYL}PENTYLCARBAMATE
Formula:	C26 H32 F3 N5 O7
SMILES:	O=C3OCCN3NC(=O)C(=O)C(NC(=O)OC(Cc1nnc(o1)c2ccc(cc2)C(F)(F)F)C(C)(C)C)CCCC
InChi:	InChI=1S/C26H32F3N5O7/c1-5-6-7-17(20(35)21(36)33-34-12-13-39-24(34)38)30-23(37)40-18(25(2,3)4)14-19-31-32-22(41-19)15-8-10-16(11-9-15)26(27,28)29/h8-11,17-18H,5-7,12-14H2,1-4H3,(H,30,37)(H,33,36)/t17-,18+/m0/s1
Definition date:	2005-03-14
Last modified:	2024-09-27
Identifier:	(1R)-2,2-dimethyl-1-({5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl}methyl)propyl [(1S)-1-{oxo[(2-oxo-1,3-oxazolidin-3-yl)amino]acetyl}pentyl]carbamate

3FO

3FO
Name:	N-{(2S)-2-(3-chlorophenyl)-2-[(methylsulfonyl)amino]acetyl}-L-phenylalanyl-N-[(2Z)-2-iminoethyl]glycinamide
Formula:	C22 H26 Cl N5 O5 S
SMILES:	Clc1cc(ccc1)C(NS(=O)(=O)C)C(=O)NC(C(=O)NCC(=O)NCC=[N@H])Cc2ccccc2
InChi:	InChI=1S/C22H26ClN5O5S/c1-34(32,33)28-20(16-8-5-9-17(23)13-16)22(31)27-18(12-15-6-3-2-4-7-15)21(30)26-14-19(29)25-11-10-24/h2-10,13,18,20,24,28H,11-12,14H2,1H3,(H,25,29)(H,26,30)(H,27,31)/b24-10-/t18-,20-/m0/s1
Definition date:	2014-08-11
Last modified:	2024-09-27
Release date:	2014-09-10
Identifier:	N-{(2S)-2-(3-chlorophenyl)-2-[(methylsulfonyl)amino]acetyl}-L-phenylalanyl-N-[(2Z)-2-iminoethyl]glycinamide

3FS

3FS
Name:	N-[(3,5-dichlorophenyl)acetyl]-L-threonyl-N-[(2Z)-2-iminoethyl]glycinamide
Formula:	C16 H20 Cl2 N4 O4
SMILES:	Clc1cc(cc(Cl)c1)CC(=O)NC(C(=O)NCC(=O)NCC=[N@H])C(O)C
InChi:	InChI=1S/C16H20Cl2N4O4/c1-9(23)15(16(26)21-8-14(25)20-3-2-19)22-13(24)6-10-4-11(17)7-12(18)5-10/h2,4-5,7,9,15,19,23H,3,6,8H2,1H3,(H,20,25)(H,21,26)(H,22,24)/b19-2-/t9-,15+/m1/s1
Definition date:	2014-08-11
Last modified:	2024-09-27
Release date:	2014-09-10
Identifier:	N-[(3,5-dichlorophenyl)acetyl]-L-threonyl-N-[(2Z)-2-iminoethyl]glycinamide

3FU

3FU
Name:	N~2~-[(2R)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]-N-({2-[(Z)-iminomethyl]pyrimidin-4-yl}methyl)-L-isoleucinamide
Formula:	C22 H28 Cl2 N6 O2
SMILES:	Clc1cc(cc(Cl)c1)C(N(C)C)C(=O)NC(C(=O)NCc2nc(ncc2)C=[N@H])C(C)CC
InChi:	InChI=1S/C22H28Cl2N6O2/c1-5-13(2)19(21(31)27-12-17-6-7-26-18(11-25)28-17)29-22(32)20(30(3)4)14-8-15(23)10-16(24)9-14/h6-11,13,19-20,25H,5,12H2,1-4H3,(H,27,31)(H,29,32)/b25-11-/t13-,19-,20+/m0/s1
Definition date:	2014-08-11
Last modified:	2024-09-27
Release date:	2014-09-10
Identifier:	N~2~-[(2R)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]-N-({2-[(Z)-iminomethyl]pyrimidin-4-yl}methyl)-L-isoleucinamide

3GC

3GC
Name:	GAMMA-GLUTAMYLCYSTEINE
Formula:	C8 H14 N2 O5 S
SMILES:	O=C(O)C(NC(=O)CCC(C(=O)O)N)CS
InChi:	InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1
Definition date:	2002-07-01
Last modified:	2024-09-27
Identifier:	L-gamma-glutamyl-L-cysteine

3GE

3GE
Name:	N-[(1E)-2-formyl-3-hydroxyprop-1-en-1-yl]-3-[(S)-sulfino]-D-valine
Formula:	C9 H15 N O6 S
SMILES:	O=S(O)C(C)(C)C(NC=C(/CO)C=O)C(=O)O
InChi:	InChI=1S/C9H15NO6S/c1-9(2,17(15)16)7(8(13)14)10-3-6(4-11)5-12/h3-4,7,10,12H,5H2,1-2H3,(H,13,14)(H,15,16)/b6-3-/t7-/m0/s1
Definition date:	2014-08-15
Last modified:	2024-09-27
Release date:	2015-01-21
Identifier:	N-[(1E)-2-formyl-3-hydroxyprop-1-en-1-yl]-3-[(S)-sulfino]-D-valine

3IB

3IB
Name:	3-INDOLEBUTYRIC ACID
Formula:	C12 H13 N O2
SMILES:	O=C(O)CCCc2c1ccccc1nc2
InChi:	InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	4-(1H-indol-3-yl)butanoic acid

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