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Z41

Z41
Name:	(2S)-3-hydroxypropane-1,2-diyl dihexadecanoate
Formula:	C35 H68 O5
SMILES:	O=C(OC(CO)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
InChi:	InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m0/s1
Definition date:	2012-12-17
Last modified:	2024-09-27
Release date:	2021-04-07
Identifier:	(2S)-3-hydroxypropane-1,2-diyl dihexadecanoate

MHZ

MHZ
Name:	5'-DEOXY-5'-[(3-HYDRAZINOPROPYL)METHYLAMINO]ADENOSINE
Formula:	C14 H24 N8 O3
SMILES:	n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CN(CCCNN)C)N
InChi:	InChI=1S/C14H24N8O3/c1-21(4-2-3-20-16)5-8-10(23)11(24)14(25-8)22-7-19-9-12(15)17-6-18-13(9)22/h6-8,10-11,14,20,23-24H,2-5,16H2,1H3,(H2,15,17,18)/t8-,10-,11-,14-/m1/s1
Definition date:	2001-03-13
Last modified:	2024-09-27
Identifier:	5'-deoxy-5'-[(3-hydrazinopropyl)(methyl)amino]adenosine

KH4

KH4
Name:	S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] 1H-imidazole-4-carbothioate
Formula:	C15 H25 N4 O8 P S
SMILES:	O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)c1ncnc1
InChi:	InChI=1S/C15H25N4O8PS/c1-15(2,8-27-28(24,25)26)12(21)13(22)18-4-3-11(20)17-5-6-29-14(23)10-7-16-9-19-10/h7,9,12,21H,3-6,8H2,1-2H3,(H,16,19)(H,17,20)(H,18,22)(H2,24,25,26)/t12-/m0/s1
Definition date:	2014-04-03
Last modified:	2024-09-27
Release date:	2014-07-23
Identifier:	S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] 1H-imidazole-4-carbothioate

O4I

O4I
Name:	2-chloranyl-~{N}-[[1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]piperidin-4-yl]methyl]ethanamide
Formula:	C18 H24 Cl2 N2 O3
SMILES:	CC(C)(Oc1ccc(Cl)cc1)C(=O)N2CCC(CC2)CNC(=O)CCl
InChi:	InChI=1S/C18H24Cl2N2O3/c1-18(2,25-15-5-3-14(20)4-6-15)17(24)22-9-7-13(8-10-22)12-21-16(23)11-19/h3-6,13H,7-12H2,1-2H3,(H,21,23)
Definition date:	2022-08-26
Last modified:	2024-09-27
Release date:	2023-09-20
Identifier:	2-chloranyl-~{N}-[[1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]piperidin-4-yl]methyl]ethanamide

YMV

YMV
Name:	(1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1r,4S)-4-phenylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
Formula:	C26 H39 N3 O8 S
SMILES:	CC(C)CC(NC(=O)OC1CCC(CC1)c1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C26H39N3O8S/c1-16(2)14-21(24(31)28-22(25(32)38(34,35)36)15-19-12-13-27-23(19)30)29-26(33)37-20-10-8-18(9-11-20)17-6-4-3-5-7-17/h3-7,16,18-22,25,32H,8-15H2,1-2H3,(H,27,30)(H,28,31)(H,29,33)(H,34,35,36)/t18-,19-,20-,21-,22-,25-/m0/s1
Definition date:	2021-03-12
Last modified:	2024-09-27
Release date:	2021-03-24
Identifier:	(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1r,4S)-4-phenylcyclohexyl]oxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid

NPH

NPH
Name:	CYSTEINE-METHYLENE-CARBAMOYL-1,10-PHENANTHROLINE
Formula:	C17 H16 N4 O3 S
SMILES:	O=C(O)C(N)CSCC(=O)Nc2cc1cccnc1c3ncccc23
InChi:	InChI=1S/C17H16N4O3S/c18-12(17(23)24)8-25-9-14(22)21-13-7-10-3-1-5-19-15(10)16-11(13)4-2-6-20-16/h1-7,12H,8-9,18H2,(H,21,22)(H,23,24)/t12-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	S-[2-oxo-2-(1,10-phenanthrolin-5-ylamino)ethyl]-L-cysteine

O4L

O4L
Name:	N-(3-acetyl-2,5-dimethyl-1H-pyrrol-1-yl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide
Formula:	C17 H16 N4 O3
SMILES:	CC(=O)c1cc(C)n(NC(=O)C2=NNC(=O)c3ccccc32)c1C
InChi:	InChI=1S/C17H16N4O3/c1-9-8-14(11(3)22)10(2)21(9)20-17(24)15-12-6-4-5-7-13(12)16(23)19-18-15/h4-8H,1-3H3,(H,19,23)(H,20,24)
Definition date:	2023-08-16
Last modified:	2024-09-27
Release date:	2023-11-08
Identifier:	N-(3-acetyl-2,5-dimethyl-1H-pyrrol-1-yl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide

VEY

VEY
Name:	N-(4-tert-butylphenyl)-N-[(1R)-2-(ethylamino)-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
Formula:	C22 H29 N3 O2
SMILES:	N(c1ccc(C(C)(C)C)cc1)(C(CC)=O)C(c2cccnc2)C(NCC)=O
InChi:	InChI=1S/C22H29N3O2/c1-6-19(26)25(18-12-10-17(11-13-18)22(3,4)5)20(21(27)24-7-2)16-9-8-14-23-15-16/h8-15,20H,6-7H2,1-5H3,(H,24,27)/t20-/m1/s1
Definition date:	2020-08-05
Last modified:	2024-09-27
Release date:	2020-12-02
Identifier:	N-(4-tert-butylphenyl)-N-[(1R)-2-(ethylamino)-2-oxo-1-(pyridin-3-yl)ethyl]propanamide

S6T

S6T
Name:	pretilachlor
Formula:	C17 H26 Cl N O2
SMILES:	CCCOCCN(C(=O)CCl)c1c(CC)cccc1CC
InChi:	InChI=1S/C17H26ClNO2/c1-4-11-21-12-10-19(16(20)13-18)17-14(5-2)8-7-9-15(17)6-3/h7-9H,4-6,10-13H2,1-3H3
Synonyms:	2-chloranyl-~{N}-(2,6-diethylphenyl)-~{N}-(2-propoxyethyl)ethanamide
Definition date:	2020-11-10
Last modified:	2024-09-27
Release date:	2021-01-13
Identifier:	2-chloranyl-~{N}-(2,6-diethylphenyl)-~{N}-(2-propoxyethyl)ethanamide

N
Name:	ANY 5'-MONOPHOSPHATE NUCLEOTIDE
Formula:	C5 H11 O7 P
SMILES:	O=P(OCC1OCC(O)C1O)(O)O
InChi:	InChI=1S/C5H11O7P/c6-3-1-11-4(5(3)7)2-12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5-/m0/s1
Synonyms:	1-DEOXY-RIBOFURANOSE-5'-PHOSPHATE
Definition date:	1999-07-13
Last modified:	2024-09-27
Identifier:	1,4-anhydro-5-O-phosphono-D-ribitol

WOH

WOH
Name:	benzyl {(2S)-1-[2-(3-amino-3-oxopropyl)-2-(chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl}carbamate (non-preferred name)
Formula:	C19 H27 Cl N4 O5
SMILES:	ClCC(=O)N(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChi:	InChI=1S/C19H27ClN4O5/c1-13(2)10-15(22-19(28)29-12-14-6-4-3-5-7-14)18(27)23-24(17(26)11-20)9-8-16(21)25/h3-7,13,15H,8-12H2,1-2H3,(H2,21,25)(H,22,28)(H,23,27)/t15-/m0/s1
Definition date:	2022-10-05
Last modified:	2024-09-27
Release date:	2023-10-11
Identifier:	benzyl {(2S)-1-[2-(3-amino-3-oxopropyl)-2-(chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl}carbamate (non-preferred name)

OK3

OK3
Name:	(4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid
Formula:	C17 H18 B N2 O6
SMILES:	NCc1ccc(cc1)C(=O)N[CH]2Cc3cccc(C(O)=O)c3O[B-]2(O)O
InChi:	InChI=1S/C17H18BN2O6/c19-9-10-4-6-11(7-5-10)16(21)20-14-8-12-2-1-3-13(17(22)23)15(12)26-18(14,24)25/h1-7,14,24-25H,8-9,19H2,(H,20,21)(H,22,23)/q-1/t14-/m0/s1
Definition date:	2015-12-08
Last modified:	2024-09-27
Release date:	2016-08-10
Identifier:	(4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid

YMY

YMY
Name:	(1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)methoxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
Formula:	C24 H43 N3 O8 S
SMILES:	CC(C)CC(NC(=O)OCC1CCC(CCC)CC1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C24H43N3O8S/c1-4-5-16-6-8-17(9-7-16)14-35-24(31)27-19(12-15(2)3)22(29)26-20(23(30)36(32,33)34)13-18-10-11-25-21(18)28/h15-20,23,30H,4-14H2,1-3H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t16-,17-,18-,19-,20-,23+/m0/s1
Definition date:	2021-03-12
Last modified:	2024-09-27
Release date:	2021-03-24
Identifier:	(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1s,4S)-4-propylcyclohexyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid

T0D

T0D
Name:	(2~{S})-~{N}-[(1~{R})-1-[bis($l^{1}-oxidanyl)-methoxy-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{R})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[[2-(3-chlorophenyl)-2-methyl-propoxy]-oxidanylidene-methyl]amino]-4-methyl-pentanamide
Formula:	C26 H38 Cl N3 O9 S
SMILES:	CC(COC(=O)NC(CC(C)C)C(NC(C(OC(C)=O)S(=O)(=O)O)CC1CCNC1=O)=O)(C)c2cc(ccc2)Cl
InChi:	InChI=1S/C26H38ClN3O9S/c1-15(2)11-20(30-25(34)38-14-26(4,5)18-7-6-8-19(27)13-18)23(33)29-21(12-17-9-10-28-22(17)32)24(39-16(3)31)40(35,36)37/h6-8,13,15,17,20-21,24H,9-12,14H2,1-5H3,(H,28,32)(H,29,33)(H,30,34)(H,35,36,37)/t17-,20-,21-,24+/m0/s1
Definition date:	2020-03-16
Last modified:	2024-09-27
Release date:	2020-09-30
Identifier:	(1R,2S)-1-(acetyloxy)-2-[(N-{[2-(3-chlorophenyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

VF2

VF2
Name:	4-[(E)-2-[1-(7-chloranylheptyl)pyridin-1-ium-4-yl]ethenyl]-N,N-dimethyl-aniline
Formula:	C22 H30 Cl N2
SMILES:	CN(C)c1ccc(C=Cc2cc[n+](CCCCCCCCl)cc2)cc1
InChi:	InChI=1S/C22H30ClN2/c1-24(2)22-12-10-20(11-13-22)8-9-21-14-18-25(19-15-21)17-7-5-3-4-6-16-23/h8-15,18-19H,3-7,16-17H2,1-2H3/q+1
Definition date:	2021-05-12
Last modified:	2024-09-27
Release date:	2021-07-21
Identifier:	4-[(~{E})-2-[1-(7-chloranylheptyl)pyridin-1-ium-4-yl]ethenyl]-~{N},~{N}-dimethyl-aniline

WOK

WOK
Name:	(1R,2S,5S)-N-{(1S,2S)-1-(5-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:	C30 H37 F4 N5 O5 S
SMILES:	FC(F)(F)C(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CCNC1=O)C(O)c1nc3cc(F)ccc3s1)C2(C)C)C(C)(C)C
InChi:	InChI=1S/C30H37F4N5O5S/c1-28(2,3)22(38-27(44)30(32,33)34)26(43)39-12-15-19(29(15,4)5)20(39)24(42)36-17(10-13-8-9-35-23(13)41)21(40)25-37-16-11-14(31)6-7-18(16)45-25/h6-7,11,13,15,17,19-22,40H,8-10,12H2,1-5H3,(H,35,41)(H,36,42)(H,38,44)/t13-,15-,17-,19-,20-,21-,22+/m0/s1
Synonyms:	Inhibitor TKB-272, hemithioacetal bound form
Definition date:	2023-10-09
Last modified:	2024-09-27
Release date:	2023-12-13
Identifier:	(1R,2S,5S)-N-{(1S,2S)-1-(5-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

4FU

4FU
Name:	(1R,2S)-cyclohexane-1,2-dicarboxylic acid
Formula:	C8 H12 O4
SMILES:	C(=O)(O)C1C(CCCC1)C(O)=O
InChi:	InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+
Definition date:	2015-08-04
Last modified:	2024-09-27
Release date:	2015-10-28
Identifier:	(1R,2S)-cyclohexane-1,2-dicarboxylic acid

PS5

PS5
Name:	PENTASULFIDE-SULFUR
Formula:	S5
SMILES:	[S-]SSS[S-]
InChi:	InChI=1S/H2S5/c1-3-5-4-2/h1-2H/p-2
Definition date:	2003-09-15
Last modified:	2024-09-27
Identifier:	pentasulfane-1,5-diide

O4R

O4R
Name:	2-chloranyl-~{N}-[[1-(1-phenoxycyclopentyl)carbonylpiperidin-4-yl]methyl]ethanamide
Formula:	C20 H27 Cl N2 O3
SMILES:	ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCCC2)Oc3ccccc3
InChi:	InChI=1S/C20H27ClN2O3/c21-14-18(24)22-15-16-8-12-23(13-9-16)19(25)20(10-4-5-11-20)26-17-6-2-1-3-7-17/h1-3,6-7,16H,4-5,8-15H2,(H,22,24)
Definition date:	2022-08-26
Last modified:	2024-09-27
Release date:	2023-09-06
Identifier:	2-chloranyl-~{N}-[[1-(1-phenoxycyclopentyl)carbonylpiperidin-4-yl]methyl]ethanamide

YN1

YN1
Name:	(1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)methoxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
Formula:	C24 H43 N3 O8 S
SMILES:	CC(C)CC(NC(=O)OCC1CCC(CCC)CC1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C24H43N3O8S/c1-4-5-16-6-8-17(9-7-16)14-35-24(31)27-19(12-15(2)3)22(29)26-20(23(30)36(32,33)34)13-18-10-11-25-21(18)28/h15-20,23,30H,4-14H2,1-3H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t16-,17-,18-,19-,20-,23-/m0/s1
Definition date:	2021-03-12
Last modified:	2024-09-27
Release date:	2021-03-24
Identifier:	(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1s,4S)-4-propylcyclohexyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid

SMC

SMC
Name:	S-METHYLCYSTEINE
Formula:	C4 H9 N O2 S
SMILES:	O=C(O)C(N)CSC
InChi:	InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	S-methyl-L-cysteine

4FW

4FW
Name:	4-FLUOROTRYPTOPHANE
Formula:	C11 H11 F N2 O2
SMILES:	O=C(O)C(N)Cc2c1c(F)cccc1nc2
InChi:	InChI=1S/C11H11FN2O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,13H2,(H,15,16)/t8-/m0/s1
Definition date:	2003-12-16
Last modified:	2024-09-27
Identifier:	4-fluoro-L-tryptophan

XHR

XHR
Name:	(1R,2R,3R,4S)-4-[8-(azanyldiazenyl)octylamino]-3-(hydroxymethyl)cyclopentane-1,2-diol
Formula:	C14 H30 N4 O3
SMILES:	NN=NCCCCCCCCN[CH]1C[CH](O)[CH](O)[CH]1CO
InChi:	InChI=1S/C14H30N4O3/c15-18-17-8-6-4-2-1-3-5-7-16-12-9-13(20)14(21)11(12)10-19/h11-14,16,19-21H,1-10H2,(H2,15,17)/t11-,12-,13+,14+/m0/s1
Definition date:	2023-11-02
Last modified:	2024-09-27
Release date:	2024-10-02
Identifier:	(1~{R},2~{R},3~{R},4~{S})-4-[8-(azanyldiazenyl)octylamino]-3-(hydroxymethyl)cyclopentane-1,2-diol

ULW

ULW
Name:	[(2~{Z},6~{Z})-3,7,11-trimethyldodeca-2,6-dienyl] 3-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]propanoate
Formula:	C22 H35 N O4
SMILES:	CC(C)CCCC(C)=CCCC(C)=CCOC(=O)CCN1C(=O)CCC1=O
InChi:	InChI=1S/C22H35NO4/c1-17(2)7-5-8-18(3)9-6-10-19(4)14-16-27-22(26)13-15-23-20(24)11-12-21(23)25/h9,14,17H,5-8,10-13,15-16H2,1-4H3/b18-9-,19-14-
Definition date:	2021-03-01
Last modified:	2024-09-27
Release date:	2021-09-22
Identifier:	[(2~{Z},6~{Z})-3,7,11-trimethyldodeca-2,6-dienyl] 3-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]propanoate

T0I

T0I
Name:	(2S)-2-amino-3-(2,4-dihydroxy-5-imidazol-1-yl-phenyl)propanoic acid
Formula:	C12 H13 N3 O4
SMILES:	N[CH](Cc1cc(n2ccnc2)c(O)cc1O)C(O)=O
InChi:	InChI=1S/C12H13N3O4/c13-8(12(18)19)3-7-4-9(11(17)5-10(7)16)15-2-1-14-6-15/h1-2,4-6,8,16-17H,3,13H2,(H,18,19)/t8-/m0/s1
Definition date:	2011-01-31
Last modified:	2024-09-27
Identifier:	(2S)-2-amino-3-(2,4-dihydroxy-5-imidazol-1-yl-phenyl)propanoic acid

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243531

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