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G8I

G8I
Name:	(2S)-2-hydroxy-3,3-dimethylbutanoic acid
Formula:	C6 H12 O3
SMILES:	O=C(O)C(O)C(C)(C)C
InChi:	InChI=1S/C6H12O3/c1-6(2,3)4(7)5(8)9/h4,7H,1-3H3,(H,8,9)/t4-/m1/s1
Definition date:	2023-07-20
Last modified:	2024-06-28
Release date:	2024-07-03
Identifier:	(2S)-2-hydroxy-3,3-dimethylbutanoic acid

2N2

2N2
Name:	2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-{[(6-oxohexyl)carbamothioyl]amino}benzoic acid
Formula:	C27 H26 N2 O7 S
SMILES:	O=CCCCCCNC(=S)Nc1ccc(c(C(=O)O)c1)C3c4c(Oc2c3ccc(O)c2)cc(O)cc4
InChi:	InChI=1S/C27H26N2O7S/c30-16-6-9-19-22(13-16)36-23-14-17(31)7-10-20(23)25(19)18-8-5-15(12-21(18)26(34)35)29-27(37)28-11-3-1-2-4-24(32)33/h5-10,12-14,25,30-31H,1-4,11H2,(H,32,33)(H,34,35)(H2,28,29,37)
Definition date:	2013-12-05
Last modified:	2024-06-28
Release date:	2014-02-26
Identifier:	2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-{[(6-oxohexyl)carbamothioyl]amino}benzoic acid

GHO

GHO
Name:	(1R)-1-hydroxyethane-1-sulfonic acid
Formula:	C2 H6 O4 S
SMILES:	CC(O)S(=O)(=O)O
InChi:	InChI=1S/C2H6O4S/c1-2(3)7(4,5)6/h2-3H,1H3,(H,4,5,6)/t2-/m1/s1
Definition date:	2023-07-20
Last modified:	2024-06-28
Release date:	2024-07-03
Identifier:	(1R)-1-hydroxyethane-1-sulfonic acid

GIW

GIW
Name:	1,3-dithiane-2-carboxylic acid
Formula:	C5 H8 O2 S2
SMILES:	O=C(O)C1SCCCS1
InChi:	InChI=1S/C5H8O2S2/c6-4(7)5-8-2-1-3-9-5/h5H,1-3H2,(H,6,7)
Definition date:	2023-07-20
Last modified:	2024-06-28
Release date:	2024-07-03
Identifier:	1,3-dithiane-2-carboxylic acid

GJM

GJM
Name:	(2S)-oxane-2-carboxylic acid
Formula:	C6 H10 O3
SMILES:	O=C(O)C1CCCCO1
InChi:	InChI=1S/C6H10O3/c7-6(8)5-3-1-2-4-9-5/h5H,1-4H2,(H,7,8)/t5-/m0/s1
Definition date:	2023-07-20
Last modified:	2024-06-28
Release date:	2024-07-03
Identifier:	(2S)-oxane-2-carboxylic acid

5VV

5VV
Name:	N-carbamoyl-L-Asparagine
Formula:	C5 H8 N2 O5
SMILES:	NC(=O)C[CH](NC(O)=O)C(O)=O
InChi:	InChI=1S/C5H8N2O5/c6-3(8)1-2(4(9)10)7-5(11)12/h2,7H,1H2,(H2,6,8)(H,9,10)(H,11,12)/t2-/m0/s1
Definition date:	2015-12-14
Last modified:	2024-06-28
Release date:	2016-05-18
Identifier:	(2~{S})-4-azanyl-2-(carboxyamino)-4-oxidanylidene-butanoic acid

4M9

4M9
Name:	(4Z)-4-imino-4-[(4Z)-4-(1H-indol-3-ylmethylidene)-5-oxo-1-(2-oxoethyl)-4,5-dihydro-1H-imidazol-2-yl]butanamide
Formula:	C18 H17 N5 O4
SMILES:	O=C1/C(N=C(N1CC=O)/C(CCC(=O)N)=N)=C/c2cnc3ccccc23
InChi:	InChI=1S/C18H17N5O4/c19-12(5-6-15(20)24)17-22-14(18(27)23(17)9-16(25)26)7-10-8-21-13-4-2-1-3-11(10)13/h1-4,7-8,19,21H,5-6,9H2,(H2,20,24)(H,25,26)/b14-7-,19-12+
Synonyms:	CHROMOPHORE (GLN-TRP-GLY)
Definition date:	2015-04-15
Last modified:	2024-06-28
Release date:	2015-12-23
Identifier:	(4Z)-4-imino-4-[(4Z)-4-(1H-indol-3-ylmethylidene)-5-oxo-1-(2-oxoethyl)-4,5-dihydro-1H-imidazol-2-yl]butanamide

A1ALE

A1ALE
Name:	(2S)-2-amino-7-(dimethylamino)-7-oxoheptanoic acid
Formula:	C9 H18 N2 O3
SMILES:	NC(CCCCC(=O)N(C)C)C(=O)O
InChi:	InChI=1S/C9H18N2O3/c1-11(2)8(12)6-4-3-5-7(10)9(13)14/h7H,3-6,10H2,1-2H3,(H,13,14)/t7-/m0/s1
Definition date:	2024-04-08
Last modified:	2024-06-28
Release date:	2024-07-03
Identifier:	(2S)-2-amino-7-(dimethylamino)-7-oxoheptanoic acid

A1APA

A1APA
Name:	cobicistat
Formula:	C40 H53 N7 O5 S2
SMILES:	CC(C)c1nc(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(Cc2ccccc2)CCC(Cc2ccccc2)NC(=O)OCc2cncs2)cs1
InChi:	InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36+/m1/s1
Synonyms:	(1,3-thiazol-5-yl)methyl {(2R,5R)-5-[(2S)-2-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamamido)-4-(morpholin-4-yl)butanamido]-1,6-diphenylhexan-2-yl}carbamate
Definition date:	2024-04-20
Last modified:	2024-06-28
Release date:	2024-07-03
Identifier:	(1,3-thiazol-5-yl)methyl {(2R,5R)-5-[(2S)-2-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamamido)-4-(morpholin-4-yl)butanamido]-1,6-diphenylhexan-2-yl}carbamate

A1APE

A1APE
Name:	(2R,3R,4R,5R)-3,4-diacetamido-5-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methoxy)oxan-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name)
Formula:	C26 H38 N5 O21 P3
SMILES:	O=C1C=CN(C(=O)N1)C1OC(COP(=O)(O)OP(=O)(O)OC2OCC(OCc3c(COP(=O)(O)O)cnc(C)c3O)C(NC(C)=O)C2NC(C)=O)C(O)C1O
InChi:	InChI=1S/C26H38N5O21P3/c1-11-21(35)15(14(6-27-11)7-48-53(39,40)41)8-46-16-9-47-25(20(29-13(3)33)19(16)28-12(2)32)51-55(44,45)52-54(42,43)49-10-17-22(36)23(37)24(50-17)31-5-4-18(34)30-26(31)38/h4-6,16-17,19-20,22-25,35-37H,7-10H2,1-3H3,(H,28,32)(H,29,33)(H,42,43)(H,44,45)(H,30,34,38)(H2,39,40,41)/t16-,17+,19-,20+,22+,23+,24+,25+/m0/s1
Definition date:	2024-04-22
Last modified:	2024-06-28
Release date:	2024-07-03
Identifier:	(2R,3R,4R,5R)-3,4-diacetamido-5-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methoxy)oxan-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name)

A1AUU

A1AUU
Name:	(4R)-4-[4-(5-fluoro-1H-indol-3-yl)piperidine-1-carbonyl]piperidin-2-one
Formula:	C19 H22 F N3 O2
SMILES:	O=C(C1CC(=O)NCC1)N1CCC(CC1)c1c[NH]c2ccc(F)cc12
InChi:	InChI=1S/C19H22FN3O2/c20-14-1-2-17-15(10-14)16(11-22-17)12-4-7-23(8-5-12)19(25)13-3-6-21-18(24)9-13/h1-2,10-13,22H,3-9H2,(H,21,24)/t13-/m1/s1
Definition date:	2024-06-10
Last modified:	2024-06-28
Release date:	2024-07-03
Identifier:	(4R)-4-[4-(5-fluoro-1H-indol-3-yl)piperidine-1-carbonyl]piperidin-2-one

A1D5B

A1D5B
Name:	methyl (2~{S})-2,6-bis(azanyl)hexanoate
Formula:	C7 H16 N2 O2
SMILES:	COC(=O)[CH](N)CCCCN
InChi:	InChI=1S/C7H16N2O2/c1-11-7(10)6(9)4-2-3-5-8/h6H,2-5,8-9H2,1H3/t6-/m0/s1
Synonyms:	Methyl lysinate
Definition date:	2024-01-02
Last modified:	2024-06-28
Release date:	2024-07-03
Identifier:	methyl (2~{S})-2,6-bis(azanyl)hexanoate

A1D5D

A1D5D
Name:	(2~{S})-~{N}-[(4~{S})-6-azanyl-2,2,4-trimethyl-hexyl]-3-naphthalen-1-yl-2-[[2-phenylethyl(2-pyridin-2-ylethyl)carbamoyl]amino]propanamide
Formula:	C38 H49 N5 O2
SMILES:	C[CH](CCN)CC(C)(C)CNC(=O)[CH](Cc1cccc2ccccc12)NC(=O)N(CCc3ccccc3)CCc4ccccn4
InChi:	InChI=1S/C38H49N5O2/c1-29(19-22-39)27-38(2,3)28-41-36(44)35(26-32-16-11-15-31-14-7-8-18-34(31)32)42-37(45)43(24-20-30-12-5-4-6-13-30)25-21-33-17-9-10-23-40-33/h4-18,23,29,35H,19-22,24-28,39H2,1-3H3,(H,41,44)(H,42,45)/t29-,35+/m1/s1
Synonyms:	L797591
Definition date:	2024-01-03
Last modified:	2024-06-28
Release date:	2024-07-03
Identifier:	(2~{S})-~{N}-[(4~{S})-6-azanyl-2,2,4-trimethyl-hexyl]-3-naphthalen-1-yl-2-[[2-phenylethyl(2-pyridin-2-ylethyl)carbamoyl]amino]propanamide

A1D5E

A1D5E
Name:	(2~{S},4~{R})-4-(2-azanylethylcarbamoyloxy)pyrrolidine-2-carboxylic acid
Formula:	C8 H15 N3 O4
SMILES:	NCCNC(=O)O[CH]1CN[CH](C1)C(O)=O
InChi:	InChI=1S/C8H15N3O4/c9-1-2-10-8(14)15-5-3-6(7(12)13)11-4-5/h5-6,11H,1-4,9H2,(H,10,14)(H,12,13)/t5-,6+/m1/s1
Synonyms:	4-((((2-AMINOETHYL)AMINO)CARBONYL)OXY)-L-PROLINE, (4R)-
Definition date:	2024-01-04
Last modified:	2024-06-28
Release date:	2024-07-03
Identifier:	(2~{S},4~{R})-4-(2-azanylethylcarbamoyloxy)pyrrolidine-2-carboxylic acid

HHC

HHC
Name:	~{N}-[(2~{R})-2,3-bis(azanyl)-3-oxidanylidene-propyl]-2-[(4~{R})-4-methanoyl-4,5-dihydro-1,3-thiazol-2-yl]pyridine-4-carboxamide
Formula:	C13 H15 N5 O4 S
SMILES:	N[CH](CNC(=O)c1ccnc(c1)C2=N[CH](CS2)C(O)=O)C(N)=O
InChi:	InChI=1S/C13H15N5O4S/c14-7(10(15)19)4-17-11(20)6-1-2-16-8(3-6)12-18-9(5-23-12)13(21)22/h1-3,7,9H,4-5,14H2,(H2,15,19)(H,17,20)(H,21,22)/t7-,9+/m1/s1
Definition date:	2021-01-12
Last modified:	2024-06-28
Release date:	2021-04-14
Identifier:	(4~{R})-2-[4-[[(2~{R})-2,3-bis(azanyl)-3-oxidanylidene-propyl]carbamoyl]pyridin-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

A1IA7

A1IA7
Name:	5-oxidanyl-6-oxidanylidene-2-(4-phenylphenyl)-1H-pyrimidine-4-carboxylic acid
Formula:	C17 H12 N2 O4
SMILES:	OC(=O)C1=C(O)C(=O)NC(=N1)c2ccc(cc2)c3ccccc3
InChi:	InChI=1S/C17H12N2O4/c20-14-13(17(22)23)18-15(19-16(14)21)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,20H,(H,22,23)(H,18,19,21)
Definition date:	2024-05-10
Last modified:	2024-06-28
Release date:	2024-07-03
Identifier:	5-oxidanyl-6-oxidanylidene-2-(4-phenylphenyl)-1~{H}-pyrimidine-4-carboxylic acid

A1IA8

A1IA8
Name:	2-[2-[4-(cyanomethyl)phenyl]phenyl]-5-oxidanyl-6-oxidanylidene-1H-pyrimidine-4-carboxylic acid
Formula:	C19 H13 N3 O4
SMILES:	OC(=O)C1=C(O)C(=O)NC(=N1)c2ccccc2c3ccc(CC#N)cc3
InChi:	InChI=1S/C19H13N3O4/c20-10-9-11-5-7-12(8-6-11)13-3-1-2-4-14(13)17-21-15(19(25)26)16(23)18(24)22-17/h1-8,23H,9H2,(H,25,26)(H,21,22,24)
Definition date:	2024-05-10
Last modified:	2024-06-28
Release date:	2024-07-03
Identifier:	2-[2-[4-(cyanomethyl)phenyl]phenyl]-5-oxidanyl-6-oxidanylidene-1~{H}-pyrimidine-4-carboxylic acid

A1IBD

A1IBD
Name:	~{N}-[(2~{S})-2-azanylpropyl]-4-methyl-benzenesulfonamide
Formula:	C10 H16 N2 O2 S
SMILES:	C[CH](N)CN[S](=O)(=O)c1ccc(C)cc1
InChi:	InChI=1S/C10H16N2O2S/c1-8-3-5-10(6-4-8)15(13,14)12-7-9(2)11/h3-6,9,12H,7,11H2,1-2H3/t9-/m0/s1
Definition date:	2024-05-10
Last modified:	2024-06-28
Release date:	2024-07-03
Identifier:	~{N}-[(2~{S})-2-azanylpropyl]-4-methyl-benzenesulfonamide

A1IBE

A1IBE
Name:	~{N}-[(2~{S})-3-azanyl-2-oxidanyl-propyl]-2-fluoranyl-benzenesulfonamide
Formula:	C9 H13 F N2 O3 S
SMILES:	NC[CH](O)CN[S](=O)(=O)c1ccccc1F
InChi:	InChI=1S/C9H13FN2O3S/c10-8-3-1-2-4-9(8)16(14,15)12-6-7(13)5-11/h1-4,7,12-13H,5-6,11H2/t7-/m0/s1
Definition date:	2024-05-10
Last modified:	2024-06-28
Release date:	2024-07-03
Identifier:	~{N}-[(2~{S})-3-azanyl-2-oxidanyl-propyl]-2-fluoranyl-benzenesulfonamide

A1IBQ

A1IBQ
Name:	~{N}-[(2~{S})-2-azanyl-2-phenyl-ethyl]-3,5-bis(fluoranyl)benzenesulfonamide
Formula:	C14 H14 F2 N2 O2 S
SMILES:	N[CH](CN[S](=O)(=O)c1cc(F)cc(F)c1)c2ccccc2
InChi:	InChI=1S/C14H14F2N2O2S/c15-11-6-12(16)8-13(7-11)21(19,20)18-9-14(17)10-4-2-1-3-5-10/h1-8,14,18H,9,17H2/t14-/m1/s1
Definition date:	2024-05-14
Last modified:	2024-06-28
Release date:	2024-07-03
Identifier:	~{N}-[(2~{S})-2-azanyl-2-phenyl-ethyl]-3,5-bis(fluoranyl)benzenesulfonamide

A1IBR

A1IBR
Name:	~{N}-[(2~{S})-2-azanyl-2-phenyl-ethyl]-3,5-bis(fluoranyl)-~{N}-methyl-benzenesulfonamide
Formula:	C15 H16 F2 N2 O2 S
SMILES:	CN(C[CH](N)c1ccccc1)[S](=O)(=O)c2cc(F)cc(F)c2
InChi:	InChI=1S/C15H16F2N2O2S/c1-19(10-15(18)11-5-3-2-4-6-11)22(20,21)14-8-12(16)7-13(17)9-14/h2-9,15H,10,18H2,1H3/t15-/m1/s1
Definition date:	2024-05-14
Last modified:	2024-06-28
Release date:	2024-07-03
Identifier:	~{N}-[(2~{S})-2-azanyl-2-phenyl-ethyl]-3,5-bis(fluoranyl)-~{N}-methyl-benzenesulfonamide

A1L2I

A1L2I
Name:	Acarviosin
Formula:	C14 H25 N O8
SMILES:	CO[CH]1O[CH](C)[CH](N[CH]2C=C(CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O
InChi:	InChI=1S/C14H25NO8/c1-5-8(11(19)13(21)14(22-2)23-5)15-7-3-6(4-16)9(17)12(20)10(7)18/h3,5,7-21H,4H2,1-2H3/t5-,7+,8-,9-,10+,11+,12+,13-,14+/m1/s1
Synonyms:	(1~{S},2~{S},3~{R},6~{S})-4-(hydroxymethyl)-6-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-methoxy-2-methyl-4,5-bis(oxidanyl)oxan-3-yl]amino]cyclohex-4-ene-1,2,3-triol
Definition date:	2024-06-21
Last modified:	2024-06-28
Release date:	2024-07-03
Identifier:	(1~{S},2~{S},3~{R},6~{S})-4-(hydroxymethyl)-6-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-methoxy-2-methyl-4,5-bis(oxidanyl)oxan-3-yl]amino]cyclohex-4-ene-1,2,3-triol

A1LTQ

A1LTQ
Name:	ADP-RIBOXANATED ARGININE
Formula:	C21 H32 N8 O15 P2
SMILES:	N[CH](CCCN1[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2OC1=N)C(O)=O
InChi:	InChI=1S/C21H32N8O15P2/c22-8(20(33)34)2-1-3-28-19-15(43-21(28)24)13(31)10(42-19)5-40-46(37,38)44-45(35,36)39-4-9-12(30)14(32)18(41-9)29-7-27-11-16(23)25-6-26-17(11)29/h6-10,12-15,18-19,24,30-32H,1-5,22H2,(H,33,34)(H,35,36)(H,37,38)(H2,23,25,26)/b24-21+/t8-,9+,10+,12+,13+,14+,15+,18+,19-/m0/s1
Synonyms:	5-[5-[[[[5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2-azanylidene-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxazol-3-yl]-2-azanyl-pentanoic acid
Definition date:	2024-01-22
Last modified:	2024-06-28
Release date:	2024-07-03
Identifier:	5-[5-[[[[5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2-azanylidene-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxazol-3-yl]-2-azanyl-pentanoic acid

AJO

AJO
Name:	2-[cyanomethyl(methyl)amino]-N-(6-methylpyridin-2-yl)ethanamide
Formula:	C11 H14 N4 O
SMILES:	CN(CC#N)CC(=O)Nc1cccc(C)n1
InChi:	InChI=1S/C11H14N4O/c1-9-4-3-5-10(13-9)14-11(16)8-15(2)7-6-12/h3-5H,7-8H2,1-2H3,(H,13,14,16)
Definition date:	2021-11-09
Last modified:	2024-06-26
Release date:	2024-06-19
Identifier:	2-[cyanomethyl(methyl)amino]-~{N}-(6-methylpyridin-2-yl)ethanamide

01W

01W
Name:	(2S)-2-ammonio-4-[(2,4-dinitrophenyl)amino]butanoate
Formula:	C10 H12 N4 O6
SMILES:	[O-][N+](=O)c1ccc(NCCC(C([O-])=O)[NH3+])c(c1)[N+]([O-])=O
InChi:	InChI=1S/C10H12N4O6/c11-7(10(15)16)3-4-12-8-2-1-6(13(17)18)5-9(8)14(19)20/h1-2,5,7,12H,3-4,11H2,(H,15,16)/t7-/m0/s1
Definition date:	2008-07-21
Last modified:	2024-06-26
Identifier:	(2S)-2-ammonio-4-[(2,4-dinitrophenyl)amino]butanoate

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