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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

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

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

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

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

H0E

H0E
Name:	(10S)-3,3-dimethyl-8-{[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl}-2,3,4,10-tetrahydropyrimido[1,2-a]indol-10-ol
Formula:	C24 H29 N3 O4 S
SMILES:	O=S(=O)(c3ccc2N1C(=NCC(C)(C)C1)C(O)c2c3)N5C(COc4ccccc4)CCC5
InChi:	InChI=1S/C24H29N3O4S/c1-24(2)15-25-23-22(28)20-13-19(10-11-21(20)26(23)16-24)32(29,30)27-12-6-7-17(27)14-31-18-8-4-3-5-9-18/h3-5,8-11,13,17,22,28H,6-7,12,14-16H2,1-2H3/t17-,22-/m0/s1
Definition date:	2009-04-10
Last modified:	2024-09-27
Identifier:	(10S)-3,3-dimethyl-8-{[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl}-2,3,4,10-tetrahydropyrimido[1,2-a]indol-10-ol

H0F

H0F
Name:	2-[(2~{S})-1-[(2~{S},3~{S})-3-methyl-2-(methylamino)pentanoyl]pyrrolidin-2-yl]ethanamide
Formula:	C13 H25 N3 O2
SMILES:	CC[CH](C)[CH](NC)C(=O)N1CCC[CH]1CC(N)=O
InChi:	InChI=1S/C13H25N3O2/c1-4-9(2)12(15-3)13(18)16-7-5-6-10(16)8-11(14)17/h9-10,12,15H,4-8H2,1-3H3,(H2,14,17)/t9-,10-,12-/m0/s1
Definition date:	2022-05-18
Last modified:	2024-09-27
Release date:	2022-06-29
Identifier:	2-[(2~{S})-1-[(2~{S},3~{S})-3-methyl-2-(methylamino)pentanoyl]pyrrolidin-2-yl]ethanamide

H0O

H0O
Name:	~{N}-[4-[3,5-dimethyl-4-(5-methyl-2~{H}-indazol-4-yl)pyrazol-1-yl]phenyl]propanamide
Formula:	C22 H23 N5 O
SMILES:	CCC(=O)Nc1ccc(cc1)n2nc(C)c(c2C)c3c(C)ccc4n[nH]cc34
InChi:	InChI=1S/C22H23N5O/c1-5-20(28)24-16-7-9-17(10-8-16)27-15(4)22(14(3)26-27)21-13(2)6-11-19-18(21)12-23-25-19/h6-12H,5H2,1-4H3,(H,23,25)(H,24,28)
Definition date:	2022-02-07
Last modified:	2024-09-27
Release date:	2022-04-27
Identifier:	~{N}-[4-[3,5-dimethyl-4-(5-methyl-2~{H}-indazol-4-yl)pyrazol-1-yl]phenyl]propanamide

H14

H14
Name:	(2S,3R)-BETA-HYDROXY-PHENYLALANINE
Formula:	C9 H11 N O3
SMILES:	O=C(O)C(N)C(O)c1ccccc1
InChi:	InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8+/m0/s1
Synonyms:	BETA-HYDROXY-PHENYLALANINE
Definition date:	2008-10-17
Last modified:	2024-09-27
Release date:	2012-12-21
Identifier:	(betaR)-beta-hydroxy-L-phenylalanine

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

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

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

8BB

8BB
Name:	trans-4-{[(E)-1-amino-2-sulfanylethenyl]carbamoyl}cyclohexanecarboxylic acid
Formula:	C10 H16 N2 O3 S
SMILES:	O=C(O)C1CCC(C(=O)NC(=CS)N)CC1
InChi:	InChI=1S/C10H16N2O3S/c11-8(5-16)12-9(13)6-1-3-7(4-2-6)10(14)15/h5-7,16H,1-4,11H2,(H,12,13)(H,14,15)/b8-5+/t6-,7-
Definition date:	2012-01-04
Last modified:	2024-09-27
Identifier:	trans-4-{[(E)-1-amino-2-sulfanylethenyl]carbamoyl}cyclohexanecarboxylic acid

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

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

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