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WEU

WEU
Name:	2-[(4-chlorophenyl)-methyl-amino]-~{N}'-ethanoyl-ethanehydrazide
Formula:	C11 H14 Cl N3 O2
SMILES:	CN(CC(=O)NNC(C)=O)c1ccc(Cl)cc1
InChi:	InChI=1S/C11H14ClN3O2/c1-8(16)13-14-11(17)7-15(2)10-5-3-9(12)4-6-10/h3-6H,7H2,1-2H3,(H,13,16)(H,14,17)
Definition date:	2022-09-06
Last modified:	2024-09-27
Release date:	2023-09-20
Identifier:	N'-acetyl-2-[(4-chlorophenyl)(methyl)amino]acetohydrazide (non-preferred name)

PJI

PJI
Name:	~{N}-[2-[2-(6-chloranylhexoxy)ethoxy]ethyl]-6-[3,3-dimethyl-2-[(~{E})-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]indol-1-ium-1-yl]hexanamide
Formula:	C40 H57 Cl N3 O3
SMILES:	CN1c2ccccc2C(C)(C)C1=CC=CC3=[N+](CCCCCC(=O)NCCOCCOCCCCCCCl)c4ccccc4C3(C)C
InChi:	InChI=1S/C40H56ClN3O3/c1-39(2)32-18-10-12-20-34(32)43(5)36(39)22-17-23-37-40(3,4)33-19-11-13-21-35(33)44(37)27-15-8-9-24-38(45)42-26-29-47-31-30-46-28-16-7-6-14-25-41/h10-13,17-23H,6-9,14-16,24-31H2,1-5H3/p+1
Definition date:	2022-10-04
Last modified:	2024-09-27
Release date:	2023-07-26
Identifier:	~{N}-[2-[2-(6-chloranylhexoxy)ethoxy]ethyl]-6-[3,3-dimethyl-2-[(~{E})-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]indol-1-ium-1-yl]hexanamide

PJJ

PJJ
Name:	(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoic acid
Formula:	C19 H23 N O3
SMILES:	O=C(O)C(Cc1ccccc1)CC(O)C(N)Cc2ccccc2
InChi:	InChI=1S/C19H23NO3/c20-17(12-15-9-5-2-6-10-15)18(21)13-16(19(22)23)11-14-7-3-1-4-8-14/h1-10,16-18,21H,11-13,20H2,(H,22,23)/t16-,17+,18+/m1/s1
Definition date:	2010-08-20
Last modified:	2024-09-27
Identifier:	(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoic acid

N2X

N2X
Name:	(3S)-5-bromo-1-[(2-ethoxyphenyl)methyl]-3-hydroxy-1,3-dihydro-2H-indol-2-one
Formula:	C17 H16 Br N O3
SMILES:	CCOc1ccccc1CN1c2ccc(Br)cc2C(O)C1=O
InChi:	InChI=1S/C17H16BrNO3/c1-2-22-15-6-4-3-5-11(15)10-19-14-8-7-12(18)9-13(14)16(20)17(19)21/h3-9,16,20H,2,10H2,1H3/t16-/m0/s1
Definition date:	2023-08-16
Last modified:	2024-09-27
Release date:	2023-11-08
Identifier:	(3S)-5-bromo-1-[(2-ethoxyphenyl)methyl]-3-hydroxy-1,3-dihydro-2H-indol-2-one

LF7

LF7
Name:	2-{[(1r,3s,5R,7S)-3-hydroxytricyclo[3.3.1.1~3,7~]decan-1-yl]amino}-1-{(2S)-2-[(E)-iminomethyl]pyrrolidin-1-yl}ethan-1-o ne
Formula:	C17 H27 N3 O2
SMILES:	O=C(N1C(CCC1)C=N)CNC24CC3CC(C2)CC(C3)(O)C4
InChi:	InChI=1S/C17H27N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h9,12-14,18-19,22H,1-8,10-11H2/b18-9+/t12-,13+,14-,16+,17-/m0/s1
Synonyms:	Vildagliptin, bound form
Definition date:	2012-12-11
Last modified:	2024-09-27
Release date:	2013-05-15
Identifier:	2-{[(1r,3s,5R,7S)-3-hydroxytricyclo[3.3.1.1~3,7~]decan-1-yl]amino}-1-{(2S)-2-[(E)-iminomethyl]pyrrolidin-1-yl}ethan-1-one

NHA

NHA
Name:	C-DEHYDROXY-C-AMINO-ASPARAGINE
Formula:	C4 H9 N3 O2
SMILES:	NC(CC(N)=O)C(N)=O
InChi:	InChI=1S/C4H9N3O2/c5-2(4(7)9)1-3(6)8/h2H,1,5H2,(H2,6,8)(H2,7,9)
Definition date:	1999-07-08
Last modified:	2024-09-27
Release date:	2023-01-18
Identifier:	(2R)-2-aminobutanediamide

LTU

LTU
Name:	2-Amino-3-hydroxy-3-[1-[2-(oxiran-2-yl)propan-2-yl]indol-3-yl]propanoic acid
Formula:	C16 H20 N2 O4
SMILES:	CC(C)([CH]1CO1)n2cc([CH](O)[CH](N)C(O)=O)c3ccccc23
InChi:	InChI=1S/C16H20N2O4/c1-16(2,12-8-22-12)18-7-10(14(19)13(17)15(20)21)9-5-3-4-6-11(9)18/h3-7,12-14,19H,8,17H2,1-2H3,(H,20,21)/t12-,13+,14-/m1/s1
Synonyms:	(2~{S},3~{R})-2-azanyl-3-oxidanyl-3-[1-[2-[(2~{S})-oxiran-2-yl]propan-2-yl]indol-3-yl]propanoic acid
Definition date:	2022-07-12
Last modified:	2024-09-27
Release date:	2023-03-29
Identifier:	(2~{S},3~{R})-2-azanyl-3-oxidanyl-3-[1-[2-[(2~{S})-oxiran-2-yl]propan-2-yl]indol-3-yl]propanoic acid

1U8

1U8
Name:	(3S)-3-amino-5-[(2,6-dimethylbenzoyl)oxy]-4-oxopentanoic acid
Formula:	C14 H17 N O5
SMILES:	O=C(O)CC(N)C(=O)COC(=O)c1c(cccc1C)C
InChi:	InChI=1S/C14H17NO5/c1-8-4-3-5-9(2)13(8)14(19)20-7-11(16)10(15)6-12(17)18/h3-5,10H,6-7,15H2,1-2H3,(H,17,18)/t10-/m0/s1
Definition date:	2013-03-28
Last modified:	2024-09-27
Release date:	2013-06-12
Identifier:	(3S)-3-amino-5-[(2,6-dimethylbenzoyl)oxy]-4-oxopentanoic acid

QCI

QCI
Name:	L-2-Aminoglutarimide
Formula:	C5 H8 N2 O2
SMILES:	N[CH]1CCC(=O)NC1=O
InChi:	InChI=1S/C5H8N2O2/c6-3-1-2-4(8)7-5(3)9/h3H,1-2,6H2,(H,7,8,9)/t3-/m0/s1
Synonyms:	(3S)-3-azanylpiperidine-2,6-dione
Definition date:	2022-10-25
Last modified:	2024-09-27
Release date:	2023-01-11
Identifier:	(3~{S})-3-azanylpiperidine-2,6-dione

RJA

RJA
Name:	Ratjadone A, bound form
Formula:	C28 H44 O6
SMILES:	O=C(O)CCCC(O)/C=C/C(=CC(C)CC(=CC=CC(O)C1OC(/C=C/C)C(C(O)C1)C)C)C
InChi:	InChI=1S/C28H44O6/c1-6-9-26-22(5)25(31)18-27(34-26)24(30)12-7-10-19(2)16-21(4)17-20(3)14-15-23(29)11-8-13-28(32)33/h6-7,9-10,12,14-15,17,21-27,29-31H,8,11,13,16,18H2,1-5H3,(H,32,33)/b9-6+,12-7+,15-14+,19-10+,20-17-/t21-,22+,23-,24-,25-,26+,27-/m1/s1
Definition date:	2012-10-11
Last modified:	2024-09-27
Release date:	2013-01-04
Identifier:	(1S,5R)-1,5-anhydro-5-[(1R,2E,4E,7R,8Z,10E,12R)-15-carboxy-1,12-dihydroxy-5,7,9-trimethylpentadeca-2,4,8,10-tetraen-1-yl]-2,4-dideoxy-2-methyl-1-[(1E)-prop-1-en-1-yl]-D-threo-pentitol

WEZ

WEZ
Name:	N-[(4S)-4-amino-5-oxopentyl]-N'-[(1S)-1-hydroxy-2-oxoethyl]guanidine
Formula:	C8 H16 N4 O4
SMILES:	O=CC(N)CCCNC(=N)NC(O)C=O
InChi:	InChI=1S/C8H16N4O4/c9-5(7(15)16)2-1-3-11-8(10)12-6(14)4-13/h4-6,14H,1-3,9H2,(H,15,16)(H3,10,11,12)/t5-,6-/m0/s1
Definition date:	2022-09-06
Last modified:	2024-09-27
Release date:	2023-12-27
Identifier:	N-[(4S)-4-amino-5-oxopentyl]-N'-[(1S)-1-hydroxy-2-oxoethyl]guanidine

V52

V52
Name:	1-[(7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one
Formula:	C24 H23 Cl N6 O2
SMILES:	CCC(=O)N1CCN2[CH](COc3c(Cl)c(cc4ncnc2c34)c5c(C)ccc6n[nH]cc56)C1
InChi:	InChI=1S/C24H23ClN6O2/c1-3-19(32)30-6-7-31-14(10-30)11-33-23-21-18(26-12-27-24(21)31)8-15(22(23)25)20-13(2)4-5-17-16(20)9-28-29-17/h4-5,8-9,12,14H,3,6-7,10-11H2,1-2H3,(H,28,29)/t14-/m0/s1
Definition date:	2021-04-14
Last modified:	2024-09-27
Release date:	2022-04-20

5R7

5R7
Name:	(2~{S},3~{R})-3-methyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-[(sulfamoylamino)meth yl]pyrrolidin-3-yl]sulfanyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
Formula:	C15 H26 N4 O6 S2
SMILES:	CC(O)C(C=O)C2N=C(C(O)=O)C(SC1CNC(CNS(N)(=O)=O)C1)C2C
InChi:	InChI=1S/C15H26N4O6S2/c1-7-12(11(6-20)8(2)21)19-13(15(22)23)14(7)26-10-3-9(17-5-10)4-18-27(16,24)25/h6-12,14,17-18,21H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t7-,8-,9+,10+,11-,12-,14-/m1/s1
Synonyms:	Doripenem(open form, pyrroline tautomer form 3, SP3 connection to Thio as R isomer)
Definition date:	2015-11-16
Last modified:	2024-09-27
Release date:	2015-11-25
Identifier:	(2S,3R,4R)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-4-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylic acid

RXL

RXL
Name:	Dehydrovaline
Formula:	C5 H9 N O2
SMILES:	CC(C)=C(N)C(O)=O
InChi:	InChI=1S/C5H9NO2/c1-3(2)4(6)5(7)8/h6H2,1-2H3,(H,7,8)
Synonyms:	2-azanyl-3-methyl-but-2-enoic acid
Definition date:	2022-12-09
Last modified:	2024-09-27
Release date:	2023-01-18
Identifier:	2-azanyl-3-methyl-but-2-enoic acid

V53

V53
Name:	8-azanyl-4-(phosphonomethoxy)quinoline-2-carboxylic acid
Formula:	C11 H11 N2 O6 P
SMILES:	Nc1cccc2c(OC[P](O)(O)=O)cc(nc12)C(O)=O
InChi:	InChI=1S/C11H11N2O6P/c12-7-3-1-2-6-9(19-5-20(16,17)18)4-8(11(14)15)13-10(6)7/h1-4H,5,12H2,(H,14,15)(H2,16,17,18)
Definition date:	2023-02-21
Last modified:	2024-09-27
Release date:	2023-07-19
Identifier:	8-azanyl-4-(phosphonomethoxy)quinoline-2-carboxylic acid

QCL

QCL
Name:	8-azanyl-4-(2-ethylbutoxy)quinoline-2-carbaldehyde
Formula:	C16 H20 N2 O3
SMILES:	CCC(CC)COc1cc(nc2c(N)cccc12)C(O)=O
InChi:	InChI=1S/C16H20N2O3/c1-3-10(4-2)9-21-14-8-13(16(19)20)18-15-11(14)6-5-7-12(15)17/h5-8,10H,3-4,9,17H2,1-2H3,(H,19,20)
Definition date:	2016-06-01
Last modified:	2024-09-27
Release date:	2017-06-21
Identifier:	8-azanyl-4-(2-ethylbutoxy)quinoline-2-carboxylic acid

WF1

WF1
Name:	17-amino-10-oxo-3,6,12,15-tetraoxa-9-azaheptadecan-1-oic acid
Formula:	C12 H24 N2 O7
SMILES:	C(OCCOCC(O)=O)CNC(COCCOCCN)=O
InChi:	InChI=1S/C12H24N2O7/c13-1-3-18-5-7-20-9-11(15)14-2-4-19-6-8-21-10-12(16)17/h1-10,13H2,(H,14,15)(H,16,17)
Definition date:	2020-10-23
Last modified:	2024-09-27
Release date:	2021-08-04
Identifier:	17-amino-10-oxo-3,6,12,15-tetraoxa-9-azaheptadecan-1-oic acid

TLK

TLK
Name:	3-methoxy-4-(2-phenylimidazol-1-yl)benzaldehyde
Formula:	C17 H14 N2 O2
SMILES:	COc1cc(C=O)ccc1n2ccnc2c3ccccc3
InChi:	InChI=1S/C17H14N2O2/c1-21-16-11-13(12-20)7-8-15(16)19-10-9-18-17(19)14-5-3-2-4-6-14/h2-12H,1H3
Definition date:	2021-01-11
Last modified:	2024-09-27
Release date:	2021-06-16
Identifier:	3-methoxy-4-(2-phenylimidazol-1-yl)benzaldehyde

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:	2024-09-27
Release date:	2021-06-30
Identifier:	(2~{S})-2-azanyl-3-(3-~{tert}-butyl-4-oxidanyl-phenyl)propanoic acid

V56

V56
Name:	(4S,7S,17S)-17-(3-chlorophenyl)-7-(hydroxymethyl)-4-(2-methylpropyl)-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione
Formula:	C24 H36 Cl N3 O5
SMILES:	O=C1OC(CCCCCNC(CCC(NC(C(N1)CC(C)C)=O)CO)=O)c2cc(ccc2)Cl
InChi:	InChI=1S/C24H36ClN3O5/c1-16(2)13-20-23(31)27-19(15-29)10-11-22(30)26-12-5-3-4-9-21(33-24(32)28-20)17-7-6-8-18(25)14-17/h6-8,14,16,19-21,29H,3-5,9-13,15H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t19-,20-,21-/m0/s1
Definition date:	2016-09-30
Last modified:	2024-09-27
Release date:	2017-01-11
Identifier:	(4S,7S,17S)-17-(3-chlorophenyl)-7-(hydroxymethyl)-4-(2-methylpropyl)-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione

PJR

PJR
Name:	[(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
Formula:	C24 H40 F2 N3 O8 S
SMILES:	CC(C)C[CH](NC(=O)OC[CH]1C[CH]1C2CCC(F)(F)CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S+](O)(O)=O
InChi:	InChI=1S/C24H38F2N3O8S/c1-13(2)9-18(21(31)28-19(22(32)38(34,35)36)11-15-5-8-27-20(15)30)29-23(33)37-12-16-10-17(16)14-3-6-24(25,26)7-4-14/h13-19,22,32H,3-12H2,1-2H3,(H3-2,27,28,29,30,31,33,34,35,36)/q-1/p+2/t15-,16+,17+,18-,19-,22-/m0/s1
Definition date:	2022-05-26
Last modified:	2024-09-27
Release date:	2022-06-22
Identifier:	[(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate

TZW

TZW
Name:	4-nitro-3-(4-oxidanylpiperidin-1-yl)benzaldehyde
Formula:	C12 H14 N2 O4
SMILES:	OC1CCN(CC1)c2cc(C=O)ccc2[N](=O)=O
InChi:	InChI=1S/C12H14N2O4/c15-8-9-1-2-11(14(17)18)12(7-9)13-5-3-10(16)4-6-13/h1-2,7-8,10,16H,3-6H2
Definition date:	2021-01-15
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	4-nitro-3-(4-oxidanylpiperidin-1-yl)benzaldehyde

R5P

R5P
Name:	RIBOSE-5-PHOSPHATE
Formula:	C5 H11 O8 P
SMILES:	O=P(OCC(O)C(O)C(O)C=O)(O)O
InChi:	InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1
Definition date:	2001-06-19
Last modified:	2024-09-27
Identifier:	5-O-phosphono-D-ribose

WF5

WF5
Name:	(1S,2S)-2-[(N-{[2-(4-chlorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:	C24 H36 Cl N3 O9 S
SMILES:	CC(C)CC(NC(=O)OCC(C)(C)Oc1ccc(Cl)cc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C24H36ClN3O9S/c1-14(2)11-18(28-23(32)36-13-24(3,4)37-17-7-5-16(25)6-8-17)21(30)27-19(22(31)38(33,34)35)12-15-9-10-26-20(15)29/h5-8,14-15,18-19,22,31H,9-13H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t15-,18-,19-,22-/m0/s1
Definition date:	2022-09-06
Last modified:	2024-09-27
Release date:	2022-09-14
Identifier:	(1S,2S)-2-[(N-{[2-(4-chlorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

N38

N38
Name:	3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[3-(4-methoxyphenoxy)propyl]sulfonyl}-L- alaninamide
Formula:	C26 H41 N3 O7 S
SMILES:	COc3ccc(OCCCS(NC(CC1CCCCC1)C(NC(CO)CC2CCNC2=O)=O)(=O)=O)cc3
InChi:	InChI=1S/C26H41N3O7S/c1-35-22-8-10-23(11-9-22)36-14-5-15-37(33,34)29-24(16-19-6-3-2-4-7-19)26(32)28-21(18-30)17-20-12-13-27-25(20)31/h8-11,19-21,24,29-30H,2-7,12-18H2,1H3,(H,27,31)(H,28,32)/t20-,21-,24-/m0/s1
Synonyms:	3-cyclohexyl-N~2~-{[3-(4-methoxyphenoxy)propyl]sulfonyl}-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alan inamide (bound form)
Definition date:	2016-09-12
Last modified:	2024-09-27
Release date:	2016-11-23
Identifier:	3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[3-(4-methoxyphenoxy)propyl]sulfonyl}-L-alaninamide

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