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HM3

HM3
Name:	(4-chloropyridin-2-yl)methanol
Formula:	C6 H6 Cl N O
SMILES:	Clc1ccnc(c1)CO
InChi:	InChI=1S/C6H6ClNO/c7-5-1-2-8-6(3-5)4-9/h1-3,9H,4H2
Synonyms:	4-chloro-2-hydroxymethylpyridine
Definition date:	2011-04-14
Last modified:	2024-09-27
Identifier:	(4-chloropyridin-2-yl)methanol

U9X

U9X
Name:	[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-5-[(2~{S})-3-methoxy-2-(2-methylpropyl)-5-oxidanylidene-2~{H}-pyrrol-1-yl]-5-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl] (2~{S},3~{S})-2-(dimethylamino)-3-methyl-pentanoate
Formula:	C34 H60 N4 O7
SMILES:	CC[CH](C)[CH](N(C)C)C(=O)O[CH](CC(C)C)C(=O)N[CH](CC(C)C)C(=O)N[CH](C)CCC(=O)N1[CH](CC(C)C)C(=CC1=O)OC
InChi:	InChI=1S/C34H60N4O7/c1-13-23(8)31(37(10)11)34(43)45-28(18-22(6)7)33(42)36-25(16-20(2)3)32(41)35-24(9)14-15-29(39)38-26(17-21(4)5)27(44-12)19-30(38)40/h19-26,28,31H,13-18H2,1-12H3,(H,35,41)(H,36,42)/t23-,24-,25-,26-,28-,31-/m0/s1
Definition date:	2023-01-31
Last modified:	2024-09-27
Release date:	2024-02-07
Identifier:	[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-5-[(2~{S})-3-methoxy-2-(2-methylpropyl)-5-oxidanylidene-2~{H}-pyrrol-1-yl]-5-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl] (2~{S},3~{S})-2-(dimethylamino)-3-methyl-pentanoate

X5P

X5P
Name:	4-oxidanylidene-4-[[(2~{S})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid
Formula:	C7 H11 N O5
SMILES:	C[CH](NC(=O)CCC(O)=O)C(O)=O
InChi:	InChI=1S/C7H11NO5/c1-4(7(12)13)8-5(9)2-3-6(10)11/h4H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t4-/m0/s1
Definition date:	2023-05-31
Last modified:	2024-09-27
Release date:	2023-06-14
Identifier:	4-oxidanylidene-4-[[(2~{S})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid

S89

S89
Name:	N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-Nalpha-[(2E)-3-phenylprop-2-enoyl]-L-phenylalaninamide
Formula:	C27 H28 N2 O3
SMILES:	O=C(C=Cc1ccccc1)NC(C(=O)NC(Cc2ccccc2)CO)Cc3ccccc3
InChi:	InChI=1S/C27H28N2O3/c30-20-24(18-22-12-6-2-7-13-22)28-27(32)25(19-23-14-8-3-9-15-23)29-26(31)17-16-21-10-4-1-5-11-21/h1-17,24-25,30H,18-20H2,(H,28,32)(H,29,31)/b17-16+/t24-,25-/m0/s1
Definition date:	2011-07-18
Last modified:	2024-09-27
Identifier:	N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-Nalpha-[(2E)-3-phenylprop-2-enoyl]-L-phenylalaninamide

IVF

IVF
Name:	N-(iodoacetyl)-L-valyl-L-phenylalaninamide
Formula:	C16 H22 I N3 O3
SMILES:	ICC(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)C(C)C
InChi:	InChI=1S/C16H22IN3O3/c1-10(2)14(20-13(21)9-17)16(23)19-12(15(18)22)8-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3,(H2,18,22)(H,19,23)(H,20,21)/t12-,14-/m0/s1
Synonyms:	iodoacetyl-valyl-phenylalanyl-amide
Definition date:	2012-05-07
Last modified:	2024-09-27
Identifier:	N-(iodoacetyl)-L-valyl-L-phenylalaninamide

UNH

UNH
Name:	({1-[1-CARBAMOYL-PHENYL-METHYL)-CARBAMOYL]-METHYL}-AMINOOXALYL)-BUTYLCARBAMOYL)-3-METHYL-BUTYLCARBAMOYL)-CYCLOHEXYL-METHYL)-CARBAMIC ACID ISOBUTYL ESTER
Formula:	C35 H54 N6 O8
SMILES:	O=C(N)C(c1ccccc1)NC(=O)CNC(=O)C(=O)C(NC(=O)C(NC(=O)C(NC(=O)OCC(C)C)C2CCCCC2)CC(C)C)CCC
InChi:	InChI=1S/C35H54N6O8/c1-6-13-25(30(43)34(47)37-19-27(42)40-28(31(36)44)23-14-9-7-10-15-23)38-32(45)26(18-21(2)3)39-33(46)29(24-16-11-8-12-17-24)41-35(48)49-20-22(4)5/h7,9-10,14-15,21-22,24-26,28-29H,6,8,11-13,16-20H2,1-5H3,(H2,36,44)(H,37,47)(H,38,45)(H,39,46)(H,40,42)(H,41,48)/t25-,26-,28-,29-/m0/s1
Definition date:	2005-07-27
Last modified:	2024-09-27
Identifier:	N-[(1S)-1-{[(2-{[(1S)-2-amino-2-oxo-1-phenylethyl]amino}-2-oxoethyl)amino](oxo)acetyl}butyl]-N~2~-[(2S)-2-cyclohexyl-2-{[(2-methylpropoxy)carbonyl]amino}acetyl]-L-leucinamide

TGH

TGH
Name:	6-{[(S)-carboxy(hydroxy)methyl]amino}-7-hydroxy-L-tryptophan
Formula:	C13 H15 N3 O6
SMILES:	NC(C(=O)O)Cc1cnc2c1ccc(c2O)NC(C(=O)O)O
InChi:	InChI=1S/C13H15N3O6/c14-7(12(19)20)3-5-4-15-9-6(5)1-2-8(10(9)17)16-11(18)13(21)22/h1-2,4,7,11,15-18H,3,14H2,(H,19,20)(H,21,22)/t7-,11-/m0/s1
Definition date:	2020-01-29
Last modified:	2024-09-27
Release date:	2020-04-08
Identifier:	6-{[(S)-carboxy(hydroxy)methyl]amino}-7-hydroxy-L-tryptophan

QNC

QNC
Name:	quinoline-2-carboxylic acid
Formula:	C10 H7 N O2
SMILES:	O=C(O)c1nc2ccccc2cc1
InChi:	InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	quinoline-2-carboxylic acid

R1F

R1F
Name:	S-[(1-oxyl-2,2,5,5-tetramethyl-4-phenyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate
Formula:	C16 H22 N O3 S2
SMILES:	ON1C(C(=C(CSS(=O)(=O)C)C1(C)C)c2ccccc2)(C)C
InChi:	InChI=1S/C16H23NO3S2/c1-15(2)13(11-21-22(5,19)20)14(16(3,4)17(15)18)12-9-7-6-8-10-12/h6-10,18H,11H2,1-5H3
Definition date:	2005-06-03
Last modified:	2024-09-27
Identifier:	S-[(1-hydroxy-2,2,5,5-tetramethyl-4-phenyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate

V1A

V1A
Name:	S-(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-imidazol-4-yl) methanesulfonothioate
Formula:	C8 H15 N2 O3 S2
SMILES:	ON1C(C(SS(=O)(=O)C)=NC1(C)C)(C)C
InChi:	InChI=1S/C8H16N2O3S2/c1-7(2)6(14-15(5,12)13)9-8(3,4)10(7)11/h11H,1-5H3
Definition date:	2009-11-09
Last modified:	2024-09-27
Identifier:	S-(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-imidazol-4-yl) methanesulfonothioate

SNK

SNK
Name:	(2~{R})-2-azanyl-3-(4-ethanoylsulfanyl-1~{H}-imidazol-5-yl)propanoic acid
Formula:	C8 H11 N3 O3 S
SMILES:	CC(=O)Sc1nc[nH]c1C[CH](N)C(O)=O
InChi:	InChI=1S/C8H11N3O3S/c1-4(12)15-7-6(10-3-11-7)2-5(9)8(13)14/h3,5H,2,9H2,1H3,(H,10,11)(H,13,14)/t5-/m1/s1
Definition date:	2020-11-25
Last modified:	2024-09-27
Release date:	2021-06-16
Identifier:	(2~{R})-2-azanyl-3-(4-ethanoylsulfanyl-1~{H}-imidazol-5-yl)propanoic acid

HM7

HM7
Name:	3-methylthioethane-pyrazinedione
Formula:	C8 H10 N2 O3 S2
SMILES:	O=C1N=C(O)C(=NC1=C(/S)O)CCSC
InChi:	InChI=1S/C8H10N2O3S2/c1-15-3-2-4-6(11)10-7(12)5(9-4)8(13)14/h13-14H,2-3H2,1H3,(H,10,11,12)/b8-5-
Definition date:	2011-04-18
Last modified:	2024-09-27
Identifier:	(3Z)-6-hydroxy-3-[hydroxy(sulfanyl)methylidene]-5-[2-(methylsulfanyl)ethyl]pyrazin-2(3H)-one

YBH

YBH
Name:	4-OXO-3-{6-[4-(QUINOXALIN-2-YLOXY)-BENZOYLAMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-BUTYRIC ACID
Formula:	C29 H28 N4 O6 S
SMILES:	O=C(O)CC(C=O)NC(=O)C(c1sccc1)CCCCNC(=O)c4ccc(Oc2nc3c(nc2)cccc3)cc4
InChi:	InChI=1S/C29H28N4O6S/c34-18-20(16-27(35)36)32-29(38)22(25-9-5-15-40-25)6-3-4-14-30-28(37)19-10-12-21(13-11-19)39-26-17-31-23-7-1-2-8-24(23)33-26/h1-2,5,7-13,15,17-18,20,22H,3-4,6,14,16H2,(H,30,37)(H,32,38)(H,35,36)/t20-,22-/m0/s1
Definition date:	2004-01-09
Last modified:	2024-09-27
Identifier:	(3S)-4-oxo-3-{[(2R)-6-({[4-(quinoxalin-2-yloxy)phenyl]carbonyl}amino)-2-thiophen-2-ylhexanoyl]amino}butanoic acid

HM8

HM8
Name:	2-[(1S,2R)-1-amino-2-(sulfooxy)propyl]-5-hydroxy-1,3-oxazole-4-carbothioic O-acid
Formula:	C7 H10 N2 O7 S2
SMILES:	S=C(O)c1nc(oc1O)C(N)C(OS(=O)(=O)O)C
InChi:	InChI=1S/C7H10N2O7S2/c1-2(16-18(12,13)14)3(8)5-9-4(7(11)17)6(10)15-5/h2-3,10H,8H2,1H3,(H,11,17)(H,12,13,14)/t2-,3+/m1/s1
Definition date:	2011-04-18
Last modified:	2024-09-27
Identifier:	2-[(1S,2R)-1-amino-2-(sulfooxy)propyl]-5-hydroxy-1,3-oxazole-4-carbothioic O-acid

V1C

V1C
Name:	(2S)-2-azanyl-3-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]propanoic acid
Formula:	C16 H21 N3 O2
SMILES:	CC(C)Cn1cc(cn1)c2ccc(C[CH](N)C(O)=O)cc2
InChi:	InChI=1S/C16H21N3O2/c1-11(2)9-19-10-14(8-18-19)13-5-3-12(4-6-13)7-15(17)16(20)21/h3-6,8,10-11,15H,7,9,17H2,1-2H3,(H,20,21)/t15-/m0/s1
Definition date:	2023-07-03
Last modified:	2024-09-27
Release date:	2023-11-01
Identifier:	(2~{S})-2-azanyl-3-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]propanoic acid

T1V

T1V
Name:	1-{4-[(thiophen-2-yl)sulfonyl]piperazin-1-yl}ethan-1-one
Formula:	C10 H14 N2 O3 S2
SMILES:	N1(CCN(CC1)C(C)=O)S(c2cccs2)(=O)=O
InChi:	InChI=1S/C10H14N2O3S2/c1-9(13)11-4-6-12(7-5-11)17(14,15)10-3-2-8-16-10/h2-3,8H,4-7H2,1H3
Definition date:	2020-03-16
Last modified:	2024-09-27
Release date:	2020-03-25
Identifier:	1-{4-[(thiophen-2-yl)sulfonyl]piperazin-1-yl}ethan-1-one

X5V

X5V
Name:	N-(2,3-dihydroxybenzoyl)-4-(4-nitrophenyl)-L-threonine
Formula:	C17 H16 N2 O8
SMILES:	Oc1c(cccc1O)C(=O)NC(C(=O)O)C(O)Cc1ccc(cc1)N(=O)=O
InChi:	InChI=1S/C17H16N2O8/c20-12-3-1-2-11(15(12)22)16(23)18-14(17(24)25)13(21)8-9-4-6-10(7-5-9)19(26)27/h1-7,13-14,20-22H,8H2,(H,18,23)(H,24,25)/t13-,14+/m1/s1
Definition date:	2022-10-31
Last modified:	2024-09-27
Release date:	2023-02-08
Identifier:	N-(2,3-dihydroxybenzoyl)-4-(4-nitrophenyl)-L-threonine

R1L

R1L
Name:	(2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
Formula:	C36 H40 F N9 O3
SMILES:	c2(cc(Oc1ccccc1)ccc2c3c7c(n(n3)C4CCCN(C4)C(C(C#N)=[C@H]C(C)(C)N5CCN(CC5)C6COC6)=O)ncnc7N)F
InChi:	InChI=1S/C36H40FN9O3/c1-36(2,45-15-13-43(14-16-45)26-21-48-22-26)18-24(19-38)35(47)44-12-6-7-25(20-44)46-34-31(33(39)40-23-41-34)32(42-46)29-11-10-28(17-30(29)37)49-27-8-4-3-5-9-27/h3-5,8-11,17-18,23,25-26H,6-7,12-16,20-22H2,1-2H3,(H2,39,40,41)/b24-18+/t25-/m1/s1
Synonyms:	Rilzabrutinib
Definition date:	2020-12-23
Last modified:	2024-09-27
Release date:	2022-06-29
Identifier:	(2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile

HM9

HM9
Name:	6-(3-CARBAMIMIDAMIDOPROPYL)-3,5-DIHYDROXYPYRAZINE-2-CARBOTHIOIC S-ACID
Formula:	C9 H13 N5 O3 S
SMILES:	O=C(S)c1nc(c(O)nc1O)CCCNC(=[N@H])N
InChi:	InChI=1S/C9H13N5O3S/c10-9(11)12-3-1-2-4-6(15)14-7(16)5(13-4)8(17)18/h1-3H2,(H,17,18)(H4,10,11,12)(H2,14,15,16)
Definition date:	2011-04-18
Last modified:	2024-09-27
Identifier:	6-(3-carbamimidamidopropyl)-3,5-dihydroxypyrazine-2-carbothioic S-acid

S8E

S8E
Name:	5-[[(2-bromoethylamino)-(ethylamino)phosphoryl]oxymethyl]-1-methyl-~{N},~{N}-bis(oxidanyl)imidazol-2-amine
Formula:	C9 H19 Br N5 O4 P
SMILES:	CCN[P](=O)(NCCBr)OCc1cnc(N(O)O)n1C
InChi:	InChI=1S/C9H19BrN5O4P/c1-3-12-20(18,13-5-4-10)19-7-8-6-11-9(14(8)2)15(16)17/h6,16-17H,3-5,7H2,1-2H3,(H2,12,13,18)/t20-/m1/s1
Definition date:	2020-11-11
Last modified:	2024-09-27
Release date:	2020-12-02
Identifier:	5-[[(2-bromoethylamino)-(ethylamino)phosphoryl]oxymethyl]-1-methyl-~{N},~{N}-bis(oxidanyl)imidazol-2-amine

SNM

SNM
Name:	N,N-dimethyl-L-serine
Formula:	C5 H11 N O3
SMILES:	CN(C)[CH](CO)C(O)=O
InChi:	InChI=1S/C5H11NO3/c1-6(2)4(3-7)5(8)9/h4,7H,3H2,1-2H3,(H,8,9)/t4-/m0/s1
Definition date:	2017-12-12
Last modified:	2024-09-27
Release date:	2018-05-30
Identifier:	(2~{S})-2-(dimethylamino)-3-oxidanyl-propanoic acid

YOP

YOP
Name:	3-[(2S)-2-amino-3-hydroxypropyl]pyridin-2(5H)-one
Formula:	C8 H12 N2 O2
SMILES:	O=C1NC=CC=C1CC(N)CO
InChi:	InChI=1S/C8H12N2O2/c9-7(5-11)4-6-2-1-3-10-8(6)12/h1-3,7,11H,4-5,9H2,(H,10,12)/t7-/m0/s1
Definition date:	2021-03-17
Last modified:	2024-09-27
Release date:	2021-08-25
Identifier:	3-[(2S)-2-amino-3-hydroxypropyl]pyridin-2(1H)-one

YBJ

YBJ
Name:	(2~{S},4~{S},5~{R},6~{S})-4-azanyl-5-methoxy-6-methyl-oxan-2-ol
Formula:	C7 H15 N O3
SMILES:	CO[CH]1[CH](N)C[CH](O)O[CH]1C
InChi:	InChI=1S/C7H15NO3/c1-4-7(10-2)5(8)3-6(9)11-4/h4-7,9H,3,8H2,1-2H3/t4-,5-,6?,7-/m0/s1
Synonyms:	L-actinosamine
Definition date:	2021-02-16
Last modified:	2024-09-27
Release date:	2022-12-07
Identifier:	(2~{S},4~{S},5~{R},6~{S})-4-azanyl-5-methoxy-6-methyl-oxan-2-ol

V1E

V1E
Name:	~{N},~{N},4-trimethylbenzenesulfonamide
Formula:	C9 H13 N O2 S
SMILES:	CN(C)[S](=O)(=O)c1ccc(C)cc1
InChi:	InChI=1S/C9H13NO2S/c1-8-4-6-9(7-5-8)13(11,12)10(2)3/h4-7H,1-3H3
Definition date:	2021-04-06
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	~{N},~{N},4-trimethylbenzenesulfonamide

SNN

SNN
Name:	L-3-AMINOSUCCINIMIDE
Formula:	C4 H6 N2 O2
SMILES:	O=C1NC(=O)C(N)C1
InChi:	InChI=1S/C4H6N2O2/c5-2-1-3(7)6-4(2)8/h2H,1,5H2,(H,6,7,8)/t2-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	(3S)-3-aminopyrrolidine-2,5-dione

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