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ZKR

ZKR
Name:	[5-(trifluoromethyl)thiophen-2-yl]boronic acid
Formula:	C5 H4 B F3 O2 S
SMILES:	FC(F)(F)c1ccc(s1)B(O)O
InChi:	InChI=1S/C5H4BF3O2S/c7-5(8,9)3-1-2-4(12-3)6(10)11/h1-2,10-11H
Definition date:	2023-06-28
Last modified:	2024-09-27
Release date:	2024-07-17
Identifier:	[5-(trifluoromethyl)thiophen-2-yl]boronic acid

YWJ

YWJ
Name:	4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide
Formula:	C25 H34 N4 O5
SMILES:	COc1cccc2[NH]c(cc12)C(=O)NC(CC(C)C)C(=O)NC(CC1CCCNC1=O)C(C)=O
InChi:	InChI=1S/C25H34N4O5/c1-14(2)11-20(24(32)28-19(15(3)30)12-16-7-6-10-26-23(16)31)29-25(33)21-13-17-18(27-21)8-5-9-22(17)34-4/h5,8-9,13-14,16,19-20,27H,6-7,10-12H2,1-4H3,(H,26,31)(H,28,32)(H,29,33)/t16-,19-,20-/m0/s1
Definition date:	2021-04-01
Last modified:	2024-09-27
Release date:	2021-07-21
Identifier:	4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide

YHI

YHI
Name:	benzyl (1R,2S,5S)-2-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
Formula:	C23 H31 N3 O5
SMILES:	O=C1NCCC1CC(CO)NC(=O)C1C2C(CN1C(=O)OCc1ccccc1)C2(C)C
InChi:	InChI=1S/C23H31N3O5/c1-23(2)17-11-26(22(30)31-13-14-6-4-3-5-7-14)19(18(17)23)21(29)25-16(12-27)10-15-8-9-24-20(15)28/h3-7,15-19,27H,8-13H2,1-2H3,(H,24,28)(H,25,29)/t15-,16-,17-,18-,19-/m0/s1
Definition date:	2021-03-08
Last modified:	2024-09-27
Release date:	2021-03-17
Identifier:	benzyl (1R,2S,5S)-2-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

AN6

AN6
Name:	5'-{[(3S)-3-amino-3-carboxypropyl](ethyl)amino}-5'-deoxyadenosine
Formula:	C16 H25 N7 O5
SMILES:	O=C(O)C(N)CCN(CC)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:	InChI=1S/C16H25N7O5/c1-2-22(4-3-8(17)16(26)27)5-9-11(24)12(25)15(28-9)23-7-21-10-13(18)19-6-20-14(10)23/h6-9,11-12,15,24-25H,2-5,17H2,1H3,(H,26,27)(H2,18,19,20)/t8-,9+,11+,12+,15+/m0/s1
Definition date:	2009-07-28
Last modified:	2024-09-27
Identifier:	5'-{[(3S)-3-amino-3-carboxypropyl](ethyl)amino}-5'-deoxyadenosine

OEE

OEE
Name:	~{tert}-butyl ~{N}-[(2~{S})-2-methyl-4-oxidanyl-1-oxidanylidene-pent-4-en-2-yl]carbamate
Formula:	C11 H19 N O4
SMILES:	CC(C)(C)OC(=O)N[C](C)(CC(O)=C)C=O
InChi:	InChI=1S/C11H19NO4/c1-8(14)6-11(5,7-13)12-9(15)16-10(2,3)4/h7,14H,1,6H2,2-5H3,(H,12,15)/t11-/m0/s1
Definition date:	2020-02-28
Last modified:	2024-09-27
Release date:	2020-06-24
Identifier:	~{tert}-butyl ~{N}-[(2~{S})-2-methyl-4-oxidanyl-1-oxidanylidene-pent-4-en-2-yl]carbamate

XZP

XZP
Name:	(1R,2R)-2-aminocyclopentane-1-carboxylic acid
Formula:	C6 H11 N O2
SMILES:	O=C(C1CCCC1N)O
InChi:	InChI=1S/C6H11NO2/c7-5-3-1-2-4(5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/t4-,5-/m1/s1
Definition date:	2017-05-18
Last modified:	2024-09-27
Release date:	2018-02-21
Identifier:	(1R,2R)-2-aminocyclopentane-1-carboxylic acid

OTT

OTT
Name:	(2E,4E,6E)-octa-2,4,6-trienoic acid
Formula:	C8 H10 O2
SMILES:	O=C(O)C=CC=CC=CC
InChi:	InChI=1S/C8H10O2/c1-2-3-4-5-6-7-8(9)10/h2-7H,1H3,(H,9,10)/b3-2+,5-4+,7-6+
Synonyms:	2,4,6-OCTATRIENOIC ACID
Definition date:	2009-12-08
Last modified:	2024-09-27
Identifier:	(2E,4E,6E)-octa-2,4,6-trienoic acid

UVH

UVH
Name:	4-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzaldehyde
Formula:	C14 H20 N2 O3 S
SMILES:	CC(C)N1CCN(CC1)[S](=O)(=O)c2ccc(C=O)cc2
InChi:	InChI=1S/C14H20N2O3S/c1-12(2)15-7-9-16(10-8-15)20(18,19)14-5-3-13(11-17)4-6-14/h3-6,11-12H,7-10H2,1-2H3
Definition date:	2021-03-23
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	4-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzaldehyde

YHJ

YHJ
Name:	benzyl (1S,3aR,6aS)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)hexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate
Formula:	C23 H31 N3 O5
SMILES:	O=C1NCCC1CC(CO)NC(=O)C1C2CCCC2CN1C(=O)OCc1ccccc1
InChi:	InChI=1S/C23H31N3O5/c27-13-18(11-16-9-10-24-21(16)28)25-22(29)20-19-8-4-7-17(19)12-26(20)23(30)31-14-15-5-2-1-3-6-15/h1-3,5-6,16-20,27H,4,7-14H2,(H,24,28)(H,25,29)/t16-,17-,18-,19-,20-/m0/s1
Definition date:	2021-03-08
Last modified:	2024-09-27
Release date:	2021-03-17
Identifier:	benzyl (1S,3aR,6aS)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)hexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate

SVL

SVL
Name:	1-[(3R)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethan-1-one
Formula:	C17 H25 Cl N2 O
SMILES:	CC(C)CC1CN(CCN1Cc1cc(Cl)ccc1)C(C)=O
InChi:	InChI=1S/C17H25ClN2O/c1-13(2)9-17-12-19(14(3)21)7-8-20(17)11-15-5-4-6-16(18)10-15/h4-6,10,13,17H,7-9,11-12H2,1-3H3/t17-/m1/s1
Definition date:	2022-07-11
Last modified:	2024-09-27
Release date:	2023-05-17
Identifier:	1-[(3R)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethan-1-one

PND

PND
Name:	P-NITROPHENYLHYDRAZINE
Formula:	C6 H7 N3 O2
SMILES:	[O-][N+](=O)c1ccc(NN)cc1
InChi:	InChI=1S/C6H7N3O2/c7-8-5-1-3-6(4-2-5)9(10)11/h1-4,8H,7H2
Definition date:	2001-07-27
Last modified:	2024-09-27
Identifier:	(4-nitrophenyl)hydrazine

UVK

UVK
Name:	4-[(6-fluoranyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzaldehyde
Formula:	C15 H12 F N O4 S
SMILES:	Fc1ccc2OCCN(c2c1)[S](=O)(=O)c3ccc(C=O)cc3
InChi:	InChI=1S/C15H12FNO4S/c16-12-3-6-15-14(9-12)17(7-8-21-15)22(19,20)13-4-1-11(10-18)2-5-13/h1-6,9-10H,7-8H2
Definition date:	2021-03-23
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	4-[(6-fluoranyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzaldehyde

J3H

J3H
Name:	1-[(3~{R})-3-(4-azanylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
Formula:	C13 H18 N6 O
SMILES:	CCC(=O)N1CCC[CH](C1)n2ncc3c(N)ncnc23
InChi:	InChI=1S/C13H18N6O/c1-2-11(20)18-5-3-4-9(7-18)19-13-10(6-17-19)12(14)15-8-16-13/h6,8-9H,2-5,7H2,1H3,(H2,14,15,16)/t9-/m1/s1
Definition date:	2019-01-17
Last modified:	2024-09-27
Release date:	2019-05-22
Identifier:	1-[(3~{R})-3-(4-azanylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one

OEH

OEH
Name:	[9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
Formula:	C35 H43 Cl N3 O6
SMILES:	CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCCCCl)=[N+](C)C)c1
InChi:	InChI=1S/C35H42ClN3O6/c1-38(2)25-10-13-28-31(22-25)45-32-23-26(39(3)4)11-14-29(32)33(28)30-21-24(9-12-27(30)35(41)42)34(40)37-16-18-44-20-19-43-17-8-6-5-7-15-36/h9-14,21-23H,5-8,15-20H2,1-4H3,(H-,37,40,41,42)/p+1
Definition date:	2020-02-28
Last modified:	2024-09-27
Release date:	2021-03-31
Identifier:	[9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium

N6K

N6K
Name:	~{N}-(1~{H}-indazol-5-ylmethyl)ethanesulfonamide
Formula:	C10 H13 N3 O2 S
SMILES:	CC[S](=O)(=O)NCc1ccc2[nH]ncc2c1
InChi:	InChI=1S/C10H13N3O2S/c1-2-16(14,15)12-6-8-3-4-10-9(5-8)7-11-13-10/h3-5,7,12H,2,6H2,1H3,(H,11,13)
Synonyms:	N-(1H-indazol-5-ylmethyl)ethenesulfonamide (precursor)
Definition date:	2022-08-12
Last modified:	2024-09-27
Release date:	2022-09-28
Identifier:	~{N}-(1~{H}-indazol-5-ylmethyl)ethanesulfonamide

W6Q

W6Q
Name:	(2~{R},3~{S})-3-azanyl-~{N}-[(2,5-dimethylphenyl)methyl]-2-oxidanyl-butanamide
Formula:	C13 H20 N2 O2
SMILES:	C[CH](N)[CH](O)C(=O)NCc1cc(C)ccc1C
InChi:	InChI=1S/C13H20N2O2/c1-8-4-5-9(2)11(6-8)7-15-13(17)12(16)10(3)14/h4-6,10,12,16H,7,14H2,1-3H3,(H,15,17)/t10-,12+/m0/s1
Definition date:	2017-01-09
Last modified:	2024-09-27
Release date:	2017-11-15
Identifier:	(2~{R},3~{S})-3-azanyl-~{N}-[(2,5-dimethylphenyl)methyl]-2-oxidanyl-butanamide

OTY

OTY
Name:	2-hydroxy-L-tyrosine
Formula:	C9 H11 N O4
SMILES:	O=C(O)C(N)Cc1ccc(O)cc1O
InChi:	InChI=1S/C9H11NO4/c10-7(9(13)14)3-5-1-2-6(11)4-8(5)12/h1-2,4,7,11-12H,3,10H2,(H,13,14)/t7-/m0/s1
Definition date:	2006-11-21
Last modified:	2024-09-27
Identifier:	2-hydroxy-L-tyrosine

OEK

OEK
Name:	4-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-(dimethyl-$l^{4}-azanylidene)-10,10-dimethyl-anthracen-9-yl]benzoic acid
Formula:	C38 H49 Cl N3 O5
SMILES:	CN(C)c1ccc2c(c1)C(C)(C)C3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCCCCl)=[N+](C)C
InChi:	InChI=1S/C38H48ClN3O5/c1-38(2)33-24-27(41(3)4)12-15-30(33)35(31-16-13-28(42(5)6)25-34(31)38)32-23-26(11-14-29(32)37(44)45)36(43)40-18-20-47-22-21-46-19-10-8-7-9-17-39/h11-16,23-25H,7-10,17-22H2,1-6H3,(H-,40,43,44,45)/p+1
Definition date:	2020-02-28
Last modified:	2024-09-27
Release date:	2021-03-31
Identifier:	[10-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-7-(dimethylamino)-9,9-dimethyl-anthracen-2-ylidene]-dimethyl-azanium

J3K

J3K
Name:	(2~{R})-1-azanylpropan-2-ol
Formula:	C3 H9 N O
SMILES:	C[CH](O)CN
InChi:	InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/t3-/m1/s1
Definition date:	2019-01-17
Last modified:	2024-09-27
Release date:	2020-04-15
Identifier:	(2~{R})-1-azanylpropan-2-ol

OEL

OEL
Name:	(6R)-2,6-anhydro-3,4,5-trideoxy-6-[(2S)-2,3-dihydroxypropanoyl]-3-fluoro-5-[(2-methylpropanoyl)amino]-4-triaza-1,2-dien -2-ium-1-yl-L-gulonic acid
Formula:	C13 H20 F N4 O7
SMILES:	FC1C(N=[N+]=[N@H])C(NC(=O)C(C)C)C(OC1C(=O)O)C(=O)C(O)CO
InChi:	InChI=1S/C13H19FN4O7/c1-4(2)12(22)16-8-7(17-18-15)6(14)10(13(23)24)25-11(8)9(21)5(20)3-19/h4-8,10-11,15,19-20H,3H2,1-2H3,(H-,16,22,23,24)/p+1/t5-,6-,7-,8+,10-,11+/m0/s1
Definition date:	2015-01-12
Last modified:	2024-09-27
Release date:	2015-02-11
Identifier:	(6R)-2,6-anhydro-3,4,5-trideoxy-6-[(2S)-2,3-dihydroxypropanoyl]-3-fluoro-5-[(2-methylpropanoyl)amino]-4-triaza-1,2-dien -2-ium-1-yl-L-gulonic acid

PNH

PNH
Name:	pentan-2-one
Formula:	C5 H10 O
SMILES:	O=C(C)CCC
InChi:	InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
Definition date:	2007-11-30
Last modified:	2024-09-27
Identifier:	pentan-2-one

N6N

N6N
Name:	3-(3-bromophenyl)-1,4-dihydro-1,2,4-triazole-5-thione
Formula:	C8 H6 Br N3 S
SMILES:	Brc1cccc(c1)C2=NNC(=S)N2
InChi:	InChI=1S/C8H6BrN3S/c9-6-3-1-2-5(4-6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)
Definition date:	2023-01-11
Last modified:	2024-09-27
Release date:	2023-12-13
Identifier:	3-(3-bromophenyl)-1,4-dihydro-1,2,4-triazole-5-thione

SVS

SVS
Name:	5'-deoxy-5'-({[2-(2-hydroxyphenyl)ethyl]sulfonyl}amino)adenosine
Formula:	C18 H22 N6 O6 S
SMILES:	O=S(=O)(NCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)CCc4ccccc4O
InChi:	InChI=1S/C18H22N6O6S/c19-16-13-17(21-8-20-16)24(9-22-13)18-15(27)14(26)12(30-18)7-23-31(28,29)6-5-10-3-1-2-4-11(10)25/h1-4,8-9,12,14-15,18,23,25-27H,5-7H2,(H2,19,20,21)/t12-,14-,15-,18-/m1/s1
Definition date:	2011-04-12
Last modified:	2024-09-27
Identifier:	5'-deoxy-5'-({[2-(2-hydroxyphenyl)ethyl]sulfonyl}amino)adenosine

OU0

OU0
Name:	2-cyclopropylcarbonyl-3-propan-2-yl-1,2-oxazol-5-one
Formula:	C10 H13 N O3
SMILES:	CC(C)C1=CC(=O)ON1C(=O)C2CC2
InChi:	InChI=1S/C10H13NO3/c1-6(2)8-5-9(12)14-11(8)10(13)7-3-4-7/h5-7H,3-4H2,1-2H3
Definition date:	2022-09-20
Last modified:	2024-09-27
Release date:	2023-09-20
Identifier:	2-cyclopropylcarbonyl-3-propan-2-yl-1,2-oxazol-5-one

UVQ

UVQ
Name:	4-[(6-fluoranyl-3,4-dihydro-2~{H}-quinolin-1-yl)sulfonyl]benzaldehyde
Formula:	C16 H14 F N O3 S
SMILES:	Fc1ccc2N(CCCc2c1)[S](=O)(=O)c3ccc(C=O)cc3
InChi:	InChI=1S/C16H14FNO3S/c17-14-5-8-16-13(10-14)2-1-9-18(16)22(20,21)15-6-3-12(11-19)4-7-15/h3-8,10-11H,1-2,9H2
Definition date:	2021-03-23
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	4-[(6-fluoranyl-3,4-dihydro-2~{H}-quinolin-1-yl)sulfonyl]benzaldehyde

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