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LD5

LD5
Name:	4-[(6-ethenyl-7~{H}-purin-2-yl)amino]benzenesulfonamide
Formula:	C13 H12 N6 O2 S
SMILES:	N[S](=O)(=O)c1ccc(Nc2nc(C=C)c3[nH]cnc3n2)cc1
InChi:	InChI=1S/C13H12N6O2S/c1-2-10-11-12(16-7-15-11)19-13(18-10)17-8-3-5-9(6-4-8)22(14,20)21/h2-7H,1H2,(H2,14,20,21)(H2,15,16,17,18,19)
Definition date:	2019-08-05
Last modified:	2024-09-27
Release date:	2020-06-17
Identifier:	4-[(6-ethenyl-7~{H}-purin-2-yl)amino]benzenesulfonamide

LE2

LE2
Name:	N-(2-phenylethyl)thioformamide
Formula:	C9 H11 N S
SMILES:	S=CNCCc1ccccc1
InChi:	InChI=1S/C9H11NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,10,11)
Synonyms:	Phenylethyl isothiocyanate, bound form
Definition date:	2011-07-08
Last modified:	2024-09-27
Identifier:	N-(2-phenylethyl)thioformamide

LE3

LE3
Name:	N-{4-[(R)-methylsulfinyl]butyl}thioformamide
Formula:	C6 H13 N O S2
SMILES:	O=S(CCCCNC=S)C
InChi:	InChI=1S/C6H13NOS2/c1-10(8)5-3-2-4-7-6-9/h6H,2-5H2,1H3,(H,7,9)/t10-/m1/s1
Synonyms:	L-Sulforaphane, bound form
Definition date:	2011-07-08
Last modified:	2024-09-27
Release date:	2012-09-28
Identifier:	N-{4-[(R)-methylsulfinyl]butyl}thioformamide

88T

88T
Name:	(1~{R},4~{R},11~{S},14~{S},19~{Z})-19-[2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethylimino]-7,8,17,18-tetraoxa-1,4,11,14-tetrazatricyclo[12.6.2.2^{4,11}]tetracosane-6,9,16-trione
Formula:	C22 H32 N6 O9
SMILES:	O=C1C[N]2CC[N](CC[N]3CC[N](CC2)CC(=O)OOC(C3)=NCCN4C(=O)CCC4=O)CC(=O)OO1
InChi:	InChI=1S/C22H32N6O9/c29-18-1-2-19(30)28(18)4-3-23-17-13-24-5-7-25(14-20(31)35-34-17)9-11-27-12-10-26(8-6-24)15-21(32)36-37-22(33)16-27/h1-16H2/b23-17-
Definition date:	2021-10-07
Last modified:	2024-09-27
Release date:	2022-08-24
Identifier:	(1~{R},4~{R},11~{S},14~{S},19~{Z})-19-[2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethylimino]-7,8,17,18-tetraoxa-1,4,11,14-tetrazatricyclo[12.6.2.2^{4,11}]tetracosane-6,9,16-trione

LET

LET
Name:	(Z)-N^6-{3-CARBOXY-1-[(4-CARBOXY-2-OXOBUTOXY)METHYL]PROPYLIDENE}-L-LYSINE
Formula:	C16 H26 N2 O8
SMILES:	O=C(COC/C(=N/CCCCC(C(=O)O)N)CCC(=O)O)CCC(=O)O
InChi:	InChI=1S/C16H26N2O8/c17-13(16(24)25)3-1-2-8-18-11(4-6-14(20)21)9-26-10-12(19)5-7-15(22)23/h13H,1-10,17H2,(H,20,21)(H,22,23)(H,24,25)/b18-11+/t13-/m0/s1
Synonyms:	2-AMINO-6-[3-CARBOXY-1-(4-CARBOXY-2-OXO-BUTOXYMETHYL)-PROPYLIDENEAMINO]-HEXANOIC ACID
Definition date:	2005-09-11
Last modified:	2024-09-27
Identifier:	(E)-N~6~-{3-carboxy-1-[(4-carboxy-2-oxobutoxy)methyl]propylidene}-L-lysine

89B

89B
Name:	N-[(2S)-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2R,3S)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide
Formula:	C34 H35 F N4 O6
SMILES:	O[CH]([CH](C[CH]1CCCNC1=O)NC(=O)[CH](Cc2ccc(F)cc2)NC(=O)c3oc4ccccc4c3)C(=O)NCc5ccccc5
InChi:	InChI=1S/C34H35FN4O6/c35-25-14-12-21(13-15-25)17-27(39-33(43)29-19-23-9-4-5-11-28(23)45-29)32(42)38-26(18-24-10-6-16-36-31(24)41)30(40)34(44)37-20-22-7-2-1-3-8-22/h1-5,7-9,11-15,19,24,26-27,30,40H,6,10,16-18,20H2,(H,36,41)(H,37,44)(H,38,42)(H,39,43)/t24-,26+,27-,30-/m0/s1
Definition date:	2021-11-30
Last modified:	2024-09-27
Release date:	2023-05-31
Identifier:	~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide

89K

89K
Name:	N-[(2S)-3-cyclohexyl-1-oxidanylidene-1-[[(2S,3S)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide
Formula:	C34 H42 N4 O6
SMILES:	O[CH]([CH](C[CH]1CCCNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)c3oc4ccccc4c3)C(=O)NCc5ccccc5
InChi:	InChI=1S/C34H42N4O6/c39-30(34(43)36-21-23-12-5-2-6-13-23)26(19-25-15-9-17-35-31(25)40)37-32(41)27(18-22-10-3-1-4-11-22)38-33(42)29-20-24-14-7-8-16-28(24)44-29/h2,5-8,12-14,16,20,22,25-27,30,39H,1,3-4,9-11,15,17-19,21H2,(H,35,40)(H,36,43)(H,37,41)(H,38,42)/t25-,26-,27-,30-/m0/s1
Definition date:	2021-11-30
Last modified:	2024-09-27
Release date:	2023-05-31
Identifier:	~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide

LF7

LF7
Name:	2-{[(1r,3s,5R,7S)-3-hydroxytricyclo[3.3.1.1~3,7~]decan-1-yl]amino}-1-{(2S)-2-[(E)-iminomethyl]pyrrolidin-1-yl}ethan-1-o ne
Formula:	C17 H27 N3 O2
SMILES:	O=C(N1C(CCC1)C=N)CNC24CC3CC(C2)CC(C3)(O)C4
InChi:	InChI=1S/C17H27N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h9,12-14,18-19,22H,1-8,10-11H2/b18-9+/t12-,13+,14-,16+,17-/m0/s1
Synonyms:	Vildagliptin, bound form
Definition date:	2012-12-11
Last modified:	2024-09-27
Release date:	2013-05-15
Identifier:	2-{[(1r,3s,5R,7S)-3-hydroxytricyclo[3.3.1.1~3,7~]decan-1-yl]amino}-1-{(2S)-2-[(E)-iminomethyl]pyrrolidin-1-yl}ethan-1-one

89N

89N
Name:	(2E)-but-2-ene-1,4-diol
Formula:	C4 H8 O2
SMILES:	OCC=CCO
InChi:	InChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2/b2-1+
Definition date:	2021-09-14
Last modified:	2024-09-27
Release date:	2021-11-03
Identifier:	(2E)-but-2-ene-1,4-diol

LFI

LFI
Name:	1-[3,5-bis(3-bromanylpropanoyl)-1,3,5-triazinan-1-yl]-3-bromanyl-propan-1-one
Formula:	C12 H18 Br3 N3 O3
SMILES:	BrCCC(=O)N1CN(CN(C1)C(=O)CCBr)C(=O)CCBr
InChi:	InChI=1S/C12H18Br3N3O3/c13-4-1-10(19)16-7-17(11(20)2-5-14)9-18(8-16)12(21)3-6-15/h1-9H2
Synonyms:	Chemical crosslinker
Definition date:	2022-07-01
Last modified:	2024-09-27
Release date:	2023-09-20
Identifier:	1-[3,5-bis(3-bromanylpropanoyl)-1,3,5-triazinan-1-yl]-3-bromanyl-propan-1-one

LFW

LFW
Name:	(3-iodanylphenyl) 6-methyl-2-oxidanylidene-chromene-3-carboxylate
Formula:	C17 H11 I O4
SMILES:	Cc1ccc2OC(=O)C(=Cc2c1)C(=O)Oc3cccc(I)c3
InChi:	InChI=1S/C17H11IO4/c1-10-5-6-15-11(7-10)8-14(17(20)22-15)16(19)21-13-4-2-3-12(18)9-13/h2-9H,1H3
Definition date:	2019-08-14
Last modified:	2024-09-27
Release date:	2020-05-20
Identifier:	(3-iodanylphenyl) 6-methyl-2-oxidanylidene-chromene-3-carboxylate

8AM

8AM
Name:	N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide
Formula:	C20 H28 F N9 O2
SMILES:	C1C(NC(=O)CC)C(CN1c3nc(Nc2cn(C)nc2OC)c4c(n3)n(cn4)C(C)C)F
InChi:	InChI=1S/C20H28FN9O2/c1-6-15(31)23-13-9-29(7-12(13)21)20-25-17(24-14-8-28(4)27-19(14)32-5)16-18(26-20)30(10-22-16)11(2)3/h8,10-13H,6-7,9H2,1-5H3,(H,23,31)(H,24,25,26)/t12-,13-/m1/s1
Definition date:	2017-01-17
Last modified:	2024-09-27
Release date:	2017-03-22
Identifier:	N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide

8AN

8AN
Name:	3'-amino-3'-deoxyadenosine 5'-(dihydrogen phosphate)
Formula:	C10 H15 N6 O6 P
SMILES:	O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3N
InChi:	InChI=1S/C10H15N6O6P/c11-5-4(1-21-23(18,19)20)22-10(7(5)17)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H2,12,13,14)(H2,18,19,20)/t4-,5-,7-,10-/m1/s1
Definition date:	2008-03-27
Last modified:	2024-09-27
Identifier:	3'-amino-3'-deoxyadenosine 5'-(dihydrogen phosphate)

8B9

8B9
Name:	2-acetamido-2,4-dideoxy-alpha-D-xylo-hexopyranose
Formula:	C8 H15 N O5
SMILES:	CC(=O)N[CH]1[CH](O)C[CH](CO)O[CH]1O
InChi:	InChI=1S/C8H15NO5/c1-4(11)9-7-6(12)2-5(3-10)14-8(7)13/h5-8,10,12-13H,2-3H2,1H3,(H,9,11)/t5-,6-,7+,8-/m0/s1
Synonyms:	N-[(2S,3R,4S,6S)-6-(hydroxymethyl)-2,4-bis(oxidanyl)oxan-3-yl]ethanamide
Definition date:	2017-06-02
Last modified:	2024-09-27
Release date:	2017-10-25
Identifier:	~{N}-[(2~{S},3~{R},4~{S},6~{S})-6-(hydroxymethyl)-2,4-bis(oxidanyl)oxan-3-yl]ethanamide

LH2

LH2
Name:	4-[[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]methylamino]benzenecarboximidamide
Formula:	C16 H18 B N3 O2
SMILES:	NC(=N)c1ccc(NC[CH]2Cc3ccccc3B(O)O2)cc1
InChi:	InChI=1S/C16H18BN3O2/c18-16(19)11-5-7-13(8-6-11)20-10-14-9-12-3-1-2-4-15(12)17(21)22-14/h1-8,14,20-21H,9-10H2,(H3,18,19)/t14-/m0/s1
Definition date:	2019-08-15
Last modified:	2024-09-27
Release date:	2019-09-25
Identifier:	4-[[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]methylamino]benzenecarboximidamide

LH5

LH5
Name:	4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide
Formula:	C21 H20 B N3 O3
SMILES:	NC(=N)c1ccc(cc1OCc2cccnc2)[CH]3Cc4ccccc4B(O)O3
InChi:	InChI=1S/C21H20BN3O3/c23-21(24)17-8-7-16(11-20(17)27-13-14-4-3-9-25-12-14)19-10-15-5-1-2-6-18(15)22(26)28-19/h1-9,11-12,19,26H,10,13H2,(H3,23,24)/t19-/m0/s1
Definition date:	2019-08-15
Last modified:	2024-09-27
Release date:	2019-09-25
Identifier:	4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide

8BP

8BP
Name:	N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide
Formula:	C19 H26 F N9 O
SMILES:	C1C(NC(CC)=O)C(CN1c3nc(Nc2cn(C)nc2)c4c(n3)n(cn4)C(C)C)F
InChi:	InChI=1S/C19H26FN9O/c1-5-15(30)24-14-9-28(8-13(14)20)19-25-17(23-12-6-22-27(4)7-12)16-18(26-19)29(10-21-16)11(2)3/h6-7,10-11,13-14H,5,8-9H2,1-4H3,(H,24,30)(H,23,25,26)/t13-,14-/m1/s1
Definition date:	2017-01-17
Last modified:	2024-09-27
Release date:	2017-03-22
Identifier:	N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide

8BS

8BS
Name:	N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-methyl-9H-purin-2-yl}pyrrolidin-3-yl]propanamide
Formula:	C18 H24 F N9 O2
SMILES:	C1C(NC(CC)=O)C(CN1c3nc(Nc2cn(C)nc2OC)c4c(n3)n(cn4)C)F
InChi:	InChI=1S/C18H24FN9O2/c1-5-13(29)21-11-8-28(6-10(11)19)18-23-15(14-16(24-18)26(2)9-20-14)22-12-7-27(3)25-17(12)30-4/h7,9-11H,5-6,8H2,1-4H3,(H,21,29)(H,22,23,24)/t10-,11-/m1/s1
Definition date:	2017-01-17
Last modified:	2024-09-27
Release date:	2017-03-22
Identifier:	N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-methyl-9H-purin-2-yl}pyrrolidin-3-yl]propanamide

LHV

LHV
Name:	(2S)-2-hydroxy-3-methylbutanoic acid
Formula:	C5 H10 O3
SMILES:	O=C(O)C(O)C(C)C
InChi:	InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m0/s1
Definition date:	2012-10-16
Last modified:	2024-09-27
Release date:	2016-04-20
Identifier:	(2S)-2-hydroxy-3-methylbutanoic acid

8CY

8CY
Name:	ruthenocenyl-7-aminodesacetoxycephalosporanic acid, bound form
Formula:	C22 H15 N2 O6 Ru S
SMILES:	C%12SC(C(C(=O)O)NC(=O)CCC(C9%10C8C7C%11[Ru]6432789(C1C5C4C3C12)C%10%11)=O)NC(=C%12C)C(=O)O
InChi:	InChI=1S/C17H19N2O6S.C5H5.Ru/c1-9-8-26-15(19-13(9)16(22)23)14(17(24)25)18-12(21)7-6-11(20)10-4-2-3-5-10
Definition date:	2017-01-19
Last modified:	2024-09-27
Release date:	2017-02-08
Identifier:	[(1,2,3,4,5-eta)-1-(4-{[carboxy(4-carboxy-5-methyl-3,6-dihydro-2H-1,3-thiazin-2-yl)methyl]amino}-4-oxobutanoyl)cyclopentadienyl][(1,2,3,4,5-eta)-cyclopentadienyl]ruthenium

8DN

8DN
Name:	1-(3,5-dimethylphenyl)-4-methyl-1H-1,2,3-triazole
Formula:	C11 H13 N3
SMILES:	Cc1cc(C)cc(c1)n1cc(C)nn1
InChi:	InChI=1S/C11H13N3/c1-8-4-9(2)6-11(5-8)14-7-10(3)12-13-14/h4-7H,1-3H3
Definition date:	2021-09-14
Last modified:	2024-09-27
Release date:	2021-11-03
Identifier:	1-(3,5-dimethylphenyl)-4-methyl-1H-1,2,3-triazole

8E7

8E7
Name:	2-(decylamino)ethane-1-thiol
Formula:	C12 H27 N S
SMILES:	CCCCCCCCCCNCCS
InChi:	InChI=1S/C12H27NS/c1-2-3-4-5-6-7-8-9-10-13-11-12-14/h13-14H,2-12H2,1H3
Definition date:	2017-01-27
Last modified:	2024-09-27
Release date:	2017-06-14
Identifier:	2-(decylamino)ethane-1-thiol

8E8

8E8
Name:	1-[(3~{R})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
Formula:	C25 H26 N6 O2
SMILES:	CCC(=O)N1CCC[CH](C1)n2nc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25
InChi:	InChI=1S/C25H26N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h3-5,8-13,16,18H,2,6-7,14-15H2,1H3,(H2,26,27,28)/t18-/m1/s1
Synonyms:	Ibrutinib (bound form)
Definition date:	2016-10-20
Last modified:	2024-09-27
Release date:	2017-05-24
Identifier:	1-[(3~{R})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one

LJN

LJN
Name:	[(2~{R},3~{S},4~{R},5~{R})-5-[4-(acetamidomethyl)-1,2,3-triazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
Formula:	C10 H17 N4 O8 P
SMILES:	CC(=O)NCc1cn(nn1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
InChi:	InChI=1S/C10H17N4O8P/c1-5(15)11-2-6-3-14(13-12-6)10-9(17)8(16)7(22-10)4-21-23(18,19)20/h3,7-10,16-17H,2,4H2,1H3,(H,11,15)(H2,18,19,20)/t7-,8-,9-,10-/m1/s1
Definition date:	2019-08-20
Last modified:	2024-09-27
Release date:	2020-03-18
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-[4-(acetamidomethyl)-1,2,3-triazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

LKE

LKE
Name:	2-[(4~{Z})-2-(aminomethyl)-4-[(4-azidophenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid
Formula:	C13 H12 N6 O3
SMILES:	NCC1=NC(=Cc2ccc(cc2)N=[N+]=[N-])C(=O)N1CC(O)=O
InChi:	InChI=1S/C13H12N6O3/c14-6-11-16-10(13(22)19(11)7-12(20)21)5-8-1-3-9(4-2-8)17-18-15/h1-5H,6-7,14H2,(H,20,21)/b10-5-
Definition date:	2019-08-21
Last modified:	2024-09-27
Release date:	2021-02-17
Identifier:	2-[(4~{Z})-2-(aminomethyl)-4-[(4-azidophenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid

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