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TA2

TA2
Name:	(2R,3S)-3-AMINO-3-PHENYLPROPANE-1,2-DIOL
Formula:	C9 H11 N O3
SMILES:	OCC(O)C(N)c1ccccc1
InChi:	InChI=1S/C9H11NO3/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8+/m0/s1
Definition date:	2006-09-22
Last modified:	2024-06-28
Identifier:	(2R,3S)-3-amino-3-phenylpropane-1,2-diol

X6I

X6I
Name:	S-{2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]ethyl}-L-cysteine
Formula:	C13 H20 N3 O7 P S
SMILES:	Oc1c(/C=N/CCSCC(N)C(=O)O)c(cnc1C)COP(=O)(O)O
InChi:	InChI=1S/C13H20N3O7PS/c1-8-12(17)10(9(4-16-8)6-23-24(20,21)22)5-15-2-3-25-7-11(14)13(18)19/h4-5,11,17H,2-3,6-7,14H2,1H3,(H,18,19)(H2,20,21,22)/b15-5+/t11-/m0/s1
Definition date:	2023-06-02
Last modified:	2024-06-28
Release date:	2024-07-03
Identifier:	S-{2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]ethyl}-L-cysteine

P8R

P8R
Name:	1-methoxy-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethane
Formula:	C24 H50 O12
SMILES:	COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC
InChi:	InChI=1S/C24H50O12/c1-25-3-5-27-7-9-29-11-13-31-15-17-33-19-21-35-23-24-36-22-20-34-18-16-32-14-12-30-10-8-28-6-4-26-2/h3-24H2,1-2H3
Definition date:	2023-08-24
Last modified:	2024-06-28
Release date:	2024-07-03
Identifier:	1-methoxy-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethane

Q2E

Q2E
Name:	(2~{S})-2-azanyl-3-(2-methylsulfanyl-1~{H}-indol-3-yl)propanal
Formula:	C12 H14 N2 O2 S
SMILES:	CSc1[nH]c2ccccc2c1C[CH](N)C(O)=O
InChi:	InChI=1S/C12H14N2O2S/c1-17-11-8(6-9(13)12(15)16)7-4-2-3-5-10(7)14-11/h2-5,9,14H,6,13H2,1H3,(H,15,16)/t9-/m0/s1
Definition date:	2020-05-07
Last modified:	2024-06-28
Release date:	2021-05-19
Identifier:	(2~{S})-2-azanyl-3-(2-methylsulfanyl-1~{H}-indol-3-yl)propanoic acid

O0B

O0B
Name:	(2~{S},3~{S})-2-azanyl-5,5,5-tris(fluoranyl)-3-methyl-pentanal
Formula:	C6 H10 F3 N O2
SMILES:	C[CH](CC(F)(F)F)[CH](N)C(O)=O
InChi:	InChI=1S/C6H10F3NO2/c1-3(2-6(7,8)9)4(10)5(11)12/h3-4H,2,10H2,1H3,(H,11,12)/t3-,4-/m0/s1
Definition date:	2020-01-13
Last modified:	2024-06-28
Release date:	2021-01-27
Identifier:	(2~{S},3~{S})-2-azanyl-5,5,5-tris(fluoranyl)-3-methyl-pentanoic acid

ZS9

ZS9
Name:	dehydrocostus lactone, bound form
Formula:	C15 H20 O2
SMILES:	C=C1CCC2C(C)C(=O)OC2C2C1CCC2=C
InChi:	InChI=1S/C15H20O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h10-14H,1-2,4-7H2,3H3/t10-,11-,12+,13-,14+/m0/s1
Definition date:	2023-07-03
Last modified:	2024-06-28
Release date:	2024-07-03
Identifier:	(3S,3aR,6aR,9aR,9bR)-3-methyl-6,9-dimethylidenedecahydroazuleno[4,5-b]furan-2(3H)-one

V00

V00
Name:	~{N}-[(3-fluorophenyl)methyl]-1-[(1~{R})-1-(3-methoxynaphthalen-1-yl)ethyl]piperidine-4-carboxamide
Formula:	C26 H29 F N2 O2
SMILES:	COc1cc2ccccc2c(c1)[CH](C)N3CCC(CC3)C(=O)NCc4cccc(F)c4
InChi:	InChI=1S/C26H29FN2O2/c1-18(25-16-23(31-2)15-21-7-3-4-9-24(21)25)29-12-10-20(11-13-29)26(30)28-17-19-6-5-8-22(27)14-19/h3-9,14-16,18,20H,10-13,17H2,1-2H3,(H,28,30)/t18-/m1/s1
Definition date:	2023-06-30
Last modified:	2024-06-28
Release date:	2024-07-03
Identifier:	~{N}-[(3-fluorophenyl)methyl]-1-[(1~{R})-1-(3-methoxynaphthalen-1-yl)ethyl]piperidine-4-carboxamide

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

Y9T

Y9T
Name:	N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
Formula:	C22 H25 F3 N4 O3
SMILES:	FC(F)(F)c1cccc(n1)C(=O)Nc1cc2cn(nc2cc1C(C)(C)O)CCC(C)(C)O
InChi:	InChI=1S/C22H25F3N4O3/c1-20(2,31)8-9-29-12-13-10-17(14(21(3,4)32)11-16(13)28-29)27-19(30)15-6-5-7-18(26-15)22(23,24)25/h5-7,10-12,31-32H,8-9H2,1-4H3,(H,27,30)
Definition date:	2023-11-28
Last modified:	2024-06-28
Release date:	2024-07-03
Identifier:	N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

TUK

TUK
Name:	2-[2-[(1~{S})-1-azanyl-3-methylsulfanyl-propyl]-4-(1~{H}-indol-3-ylmethyl)-5-oxidanylidene-2~{H}-imidazol-1-yl]ethanal
Formula:	C18 H22 N4 O3 S
SMILES:	CSCC[CH](N)[CH]1N=C(Cc2c[nH]c3ccccc23)C(=O)N1CC(O)=O
InChi:	InChI=1S/C18H22N4O3S/c1-26-7-6-13(19)17-21-15(18(25)22(17)10-16(23)24)8-11-9-20-14-5-3-2-4-12(11)14/h2-5,9,13,17,20H,6-8,10,19H2,1H3,(H,23,24)/t13-,17-/m0/s1
Definition date:	2021-01-13
Last modified:	2024-06-28
Release date:	2022-03-02
Identifier:	2-[2-[(1~{S})-1-azanyl-3-methylsulfanyl-propyl]-4-(1~{H}-indol-3-ylmethyl)-5-oxidanylidene-2~{H}-imidazol-1-yl]ethanoic acid

ZX4

ZX4
Name:	5'-S-{(2R,4R)-1-[3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]-2-carboxypiperidin-4-yl}-5'-thioadenosine
Formula:	C25 H32 N10 O6 S
SMILES:	O=C(O)C1CC(CCN1CCCc1c[NH]c2N=C(N)NC(=O)c21)SCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChi:	InChI=1S/C25H32N10O6S/c26-19-16-21(30-9-29-19)35(10-31-16)23-18(37)17(36)14(41-23)8-42-12-3-5-34(13(6-12)24(39)40)4-1-2-11-7-28-20-15(11)22(38)33-25(27)32-20/h7,9-10,12-14,17-18,23,36-37H,1-6,8H2,(H,39,40)(H2,26,29,30)(H4,27,28,32,33,38)/t12-,13-,14-,17-,18-,23-/m1/s1
Definition date:	2023-04-17
Last modified:	2024-06-28
Release date:	2024-07-03
Identifier:	5'-S-{(2R,4R)-1-[3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]-2-carboxypiperidin-4-yl}-5'-thioadenosine

O4Q

O4Q
Name:	(~{E})-4-chloranyl-3-methyl-but-3-enal
Formula:	C5 H7 Cl O2
SMILES:	CC(CC(O)=O)=CCl
InChi:	InChI=1S/C5H7ClO2/c1-4(3-6)2-5(7)8/h3H,2H2,1H3,(H,7,8)/b4-3+
Definition date:	2020-01-31
Last modified:	2024-06-28
Release date:	2020-03-04
Identifier:	(~{E})-4-chloranyl-3-methyl-but-3-enoic acid

S7Z

S7Z
Name:	(E)-(4-((2,6-difluoro-4-(hydroxymethyl)phenyl)diazenyl)-2,6-difluorophenyl)methanol
Formula:	C14 H6 F4 N2 O4
SMILES:	OC(=O)c1cc(F)c(N=Nc2c(F)cc(cc2F)C(O)=O)c(F)c1
InChi:	InChI=1S/C14H6F4N2O4/c15-7-1-5(13(21)22)2-8(16)11(7)19-20-12-9(17)3-6(14(23)24)4-10(12)18/h1-4H,(H,21,22)(H,23,24)/b20-19-
Synonyms:	[4-[(~{Z})-[2,6-bis(fluoranyl)-4-(hydroxymethyl)phenyl]diazenyl]-3,5-bis(fluoranyl)phenyl]methanol
Definition date:	2020-11-11
Last modified:	2024-06-28
Release date:	2021-12-15
Identifier:	4-[(~{Z})-[4-carboxy-2,6-bis(fluoranyl)phenyl]diazenyl]-3,5-bis(fluoranyl)benzoic acid

Q8X

Q8X
Name:	(2~{R})-2-azanyl-3-[(6-pyridin-2-ylpyridin-3-yl)methylsulfanyl]propanal
Formula:	C14 H15 N3 O2 S
SMILES:	N[CH](CSCc1ccc(nc1)c2ccccn2)C(O)=O
InChi:	InChI=1S/C14H15N3O2S/c15-11(14(18)19)9-20-8-10-4-5-13(17-7-10)12-3-1-2-6-16-12/h1-7,11H,8-9,15H2,(H,18,19)/t11-/m0/s1
Definition date:	2022-07-20
Last modified:	2024-06-28
Release date:	2023-08-16
Identifier:	(2~{R})-2-azanyl-3-[(6-pyridin-2-ylpyridin-3-yl)methylsulfanyl]propanoic acid

QQ8

QQ8
Name:	(4~{S})-4-azanyl-5-formamido-pentanamide
Formula:	C6 H13 N3 O3
SMILES:	N[CH](CCC(N)=O)CNC(O)=O
InChi:	InChI=1S/C6H13N3O3/c7-4(1-2-5(8)10)3-9-6(11)12/h4,9H,1-3,7H2,(H2,8,10)(H,11,12)/t4-/m0/s1
Definition date:	2020-07-23
Last modified:	2024-06-28
Release date:	2021-06-09
Identifier:	[(2~{S})-2,5-bis(azanyl)-5-oxidanylidene-pentyl]carbamic acid

QQB

QQB
Name:	~{N}-[(2~{S})-2-azanyl-3-naphthalen-1-yl-propyl]methanamide
Formula:	C14 H16 N2 O2
SMILES:	N[CH](CNC(O)=O)Cc1cccc2ccccc12
InChi:	InChI=1S/C14H16N2O2/c15-12(9-16-14(17)18)8-11-6-3-5-10-4-1-2-7-13(10)11/h1-7,12,16H,8-9,15H2,(H,17,18)/t12-/m0/s1
Definition date:	2020-07-23
Last modified:	2024-06-28
Release date:	2021-06-09
Identifier:	[(2~{S})-2-azanyl-3-naphthalen-1-yl-propyl]carbamic acid

QCN

QCN
Name:	(2~{S})-2-azanyl-3-(3-~{tert}-butyl-4-oxidanyl-phenyl)propanal
Formula:	C13 H19 N O3
SMILES:	CC(C)(C)c1cc(C[CH](N)C(O)=O)ccc1O
InChi:	InChI=1S/C13H19NO3/c1-13(2,3)9-6-8(4-5-11(9)15)7-10(14)12(16)17/h4-6,10,15H,7,14H2,1-3H3,(H,16,17)/t10-/m0/s1
Definition date:	2020-06-05
Last modified:	2024-06-28
Release date:	2021-06-30
Identifier:	(2~{S})-2-azanyl-3-(3-~{tert}-butyl-4-oxidanyl-phenyl)propanoic acid

ORT

ORT
Name:	(4~{S})-4-azanyl-5-oxidanylidene-pentanehydrazide
Formula:	C5 H11 N3 O3
SMILES:	NNC(=O)CC[CH](N)C(O)=O
InChi:	InChI=1S/C5H11N3O3/c6-3(5(10)11)1-2-4(9)8-7/h3H,1-2,6-7H2,(H,8,9)(H,10,11)/t3-/m0/s1
Definition date:	2020-04-01
Last modified:	2024-06-28
Release date:	2020-07-01
Identifier:	(2~{S})-2-azanyl-5-diazanyl-5-oxidanylidene-pentanoic acid

RNG

RNG
Name:	(6,10-DIOXO-OCTAHYDRO-PYRIDAZINO[1,2-A][1,2]DIAZEPIN-1-YL)-ACETALDEHYDE FRAGMENT
Formula:	C11 H16 N2 O4
SMILES:	O=C1N2N(C(=O)CCC1)C(CCC2)CC=O
InChi:	InChI=1S/C11H16N2O4/c14-9-4-1-5-10(15)13-8(7-11(16)17)3-2-6-12(9)13/h8H,1-7H2,(H,16,17)/t8-/m1/s1
Synonyms:	FUSED RING FRAGMENT OF INHIBITOR
Definition date:	1999-07-08
Last modified:	2024-06-28
Identifier:	[(1R)-6,10-dioxooctahydro-6H-pyridazino[1,2-a][1,2]diazepin-1-yl]acetaldehyde

85L

85L
Name:	[[(2~{R})-2-azanyl-3-oxidanylidene-propyl]-(chloranylaurio)sulfanuidyl]-chloranyl-gold
Formula:	C3 H6 Au2 Cl2 N O2 S
SMILES:	N[CH](C[S-]([Au]Cl)[Au]Cl)C(O)=O
InChi:	InChI=1S/C3H7NO2S.2Au.2ClH/c4-2(1-7)3(5)6
Definition date:	2021-10-01
Last modified:	2024-06-28
Release date:	2023-04-19
Identifier:	[[(2~{R})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-(chloranylaurio)sulfanuidyl]-chloranyl-gold

SJW

SJW
Name:	3-pyridin-3-ylpropanal
Formula:	C8 H9 N O2
SMILES:	OC(=O)CCc1cccnc1
InChi:	InChI=1S/C8H9NO2/c10-8(11)4-3-7-2-1-5-9-6-7/h1-2,5-6H,3-4H2,(H,10,11)
Definition date:	2020-11-20
Last modified:	2024-06-28
Release date:	2021-12-01
Identifier:	3-pyridin-3-ylpropanoic acid

0TJ

0TJ
Name:	N-(6-oxohexyl)-2-(4,5,6,7-tetrabromo-1H-benzimidazol-1-yl)acetamide
Formula:	C15 H15 Br4 N3 O3
SMILES:	O=CCCCCCNC(=O)Cn1c2c(Br)c(Br)c(Br)c(Br)c2nc1
InChi:	InChI=1S/C15H15Br4N3O3/c16-10-11(17)13(19)15-14(12(10)18)21-7-22(15)6-8(23)20-5-3-1-2-4-9(24)25/h7H,1-6H2,(H,20,23)(H,24,25)
Definition date:	2012-06-06
Last modified:	2024-06-28
Release date:	2012-10-12
Identifier:	N-(6-oxohexyl)-2-(4,5,6,7-tetrabromo-1H-benzimidazol-1-yl)acetamide

2UC

2UC
Name:	1-[3-(2-oxoethyl)benzyl]guanidine
Formula:	C10 H13 N3 O2
SMILES:	O=CCc1cccc(c1)CNC(=[N@H])N
InChi:	InChI=1S/C10H13N3O2/c11-10(12)13-6-8-3-1-2-7(4-8)5-9(14)15/h1-4H,5-6H2,(H,14,15)(H4,11,12,13)
Definition date:	2014-02-07
Last modified:	2024-06-28
Release date:	2014-04-09
Identifier:	1-[3-(2-oxoethyl)benzyl]guanidine

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

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