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XQQ

XQQ
Name:	4-[(4S)-8-amino-3-{(2S)-1-[(2E)-but-2-enoyl]pyrrolidin-2-yl}imidazo[1,5-a]pyrazin-1-yl]-N-(pyridin-2-yl)benzamide
Formula:	C26 H25 N7 O2
SMILES:	O=C(C=CC)N1CCCC1c1nc(c2ccc(cc2)C(=O)Nc2ccccn2)c2n1ccnc2N
InChi:	InChI=1S/C26H25N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h2-4,6,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/b6-2+/t19-/m0/s1
Synonyms:	4-{(4S)-8-amino-3-[(2S)-1-(but-2-ynoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl}-N-(pyridin-2-yl)benzamide
Definition date:	2022-12-05
Last modified:	2024-09-27
Release date:	2023-07-05
Identifier:	4-[(4S)-8-amino-3-{(2S)-1-[(2E)-but-2-enoyl]pyrrolidin-2-yl}imidazo[1,5-a]pyrazin-1-yl]-N-(pyridin-2-yl)benzamide

S1H

S1H
Name:	1-HEXADECANOSULFONYL-O-L-SERINE
Formula:	C19 H39 N O5 S
SMILES:	O=S(=O)(OCC(N)C(=O)O)CCCCCCCCCCCCCCCC
InChi:	InChI=1S/C19H39NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(23,24)25-17-18(20)19(21)22/h18H,2-17,20H2,1H3,(H,21,22)/t18-/m0/s1
Definition date:	2000-10-04
Last modified:	2024-09-27
Identifier:	O-(hexadecylsulfonyl)-L-serine

V9M

V9M
Name:	(3R)-N-[(1S)-1-carboxy-2-methylpropyl]-N,3,5,5-tetramethylhexan-1-aminium
Formula:	C15 H32 N O2
SMILES:	C(C(C(C)C)[NH+](CCC(CC(C)(C)C)C)C)(O)=O
InChi:	InChI=1S/C15H31NO2/c1-11(2)13(14(17)18)16(7)9-8-12(3)10-15(4,5)6/h11-13H,8-10H2,1-7H3,(H,17,18)/p+1/t12-,13-/m0/s1
Definition date:	2020-07-21
Last modified:	2024-09-27
Release date:	2020-09-16
Identifier:	(3R)-N-[(1S)-1-carboxy-2-methylpropyl]-N,3,5,5-tetramethylhexan-1-aminium

Y4D

Y4D
Name:	(1R,2S)-2-((S)-2-(((((1R,3s,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
Formula:	C24 H41 N3 O8 S
SMILES:	CC(C)C[CH](NC(=O)OC[CH]1C[CH]2CCC[CH](C2)C1)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O
InChi:	InChI=1S/C24H41N3O8S/c1-14(2)8-19(27-24(31)35-13-17-10-15-4-3-5-16(9-15)11-17)22(29)26-20(23(30)36(32,33)34)12-18-6-7-25-21(18)28/h14-20,23,30H,3-13H2,1-2H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19-,20-,23+/m0/s1
Definition date:	2021-02-03
Last modified:	2024-09-27
Release date:	2021-02-17
Identifier:	(1~{R},2~{S})-2-[[(2~{S})-2-[[(1~{S},5~{R})-3-bicyclo[3.3.1]nonanyl]methoxycarbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid

SGX

SGX
Name:	O-[(S)-AMINO(METHOXY)PHOSPHORYL]-L-SERINE
Formula:	C4 H11 N2 O5 P
SMILES:	O=P(OC)(OCC(N)C(=O)O)N
InChi:	InChI=1S/C4H11N2O5P/c1-10-12(6,9)11-2-3(5)4(7)8/h3H,2,5H2,1H3,(H2,6,9)(H,7,8)/t3-,12-/m0/s1
Definition date:	2007-02-13
Last modified:	2024-09-27
Identifier:	O-[(S)-amino(methoxy)phosphoryl]-L-serine

UGN

UGN
Name:	1-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)piperazine
Formula:	C15 H24 N2 O2 S
SMILES:	CC(C)CN1CCN(CC1)[S](=O)(=O)c2ccc(C)cc2
InChi:	InChI=1S/C15H24N2O2S/c1-13(2)12-16-8-10-17(11-9-16)20(18,19)15-6-4-14(3)5-7-15/h4-7,13H,8-12H2,1-3H3
Definition date:	2021-02-17
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	1-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)piperazine

MCR

MCR
Name:	SULFANYLACETIC ACID
Formula:	C2 H4 O2 S
SMILES:	O=C(O)CS
InChi:	InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)
Synonyms:	MERCAPTOACETIC ACID
Definition date:	2003-02-12
Last modified:	2024-09-27
Identifier:	sulfanylacetic acid

KR0

KR0
Name:	3-decanoyloxypropyl decanoate
Formula:	C23 H44 O4
SMILES:	CCCCCCCCCC(=O)OCCCOC(=O)CCCCCCCCC
InChi:	InChI=1S/C23H44O4/c1-3-5-7-9-11-13-15-18-22(24)26-20-17-21-27-23(25)19-16-14-12-10-8-6-4-2/h3-21H2,1-2H3
Definition date:	2015-12-09
Last modified:	2024-09-27
Release date:	2016-12-21
Identifier:	3-decanoyloxypropyl decanoate

4AK

4AK
Name:	N~6~-sulfo-L-lysine
Formula:	C6 H14 N2 O5 S
SMILES:	O=S(=O)(O)NCCCCC(C(=O)O)N
InChi:	InChI=1S/C6H14N2O5S/c7-5(6(9)10)3-1-2-4-8-14(11,12)13/h5,8H,1-4,7H2,(H,9,10)(H,11,12,13)/t5-/m0/s1
Definition date:	2015-02-20
Last modified:	2024-09-27
Release date:	2015-07-15
Identifier:	N~6~-sulfo-L-lysine

MCS

MCS
Name:	MALONYL CYSTEINE
Formula:	C6 H9 N O5 S
SMILES:	O=C(O)C(N)CSC(=O)CC(=O)O
InChi:	InChI=1S/C6H9NO5S/c7-3(6(11)12)2-13-5(10)1-4(8)9/h3H,1-2,7H2,(H,8,9)(H,11,12)/t3-/m0/s1
Definition date:	2007-02-02
Last modified:	2024-09-27
Identifier:	S-(carboxyacetyl)-L-cysteine

SV1

SV1
Name:	2-phenylethyl 2-(4-azanyl-2-methanoyl-phenyl)ethanoate
Formula:	C17 H17 N O3
SMILES:	O=C(OCCc1ccccc1)Cc2c(cc(N)cc2)C=O
InChi:	InChI=1S/C17H17NO3/c18-16-7-6-14(15(10-16)12-19)11-17(20)21-9-8-13-4-2-1-3-5-13/h1-7,10,12H,8-9,11,18H2
Definition date:	2012-12-04
Last modified:	2024-09-27
Release date:	2013-02-08
Identifier:	2-phenylethyl (4-amino-2-formylphenyl)acetate

SGZ

SGZ
Name:	2-naphthalen-1-ylethanal
Formula:	C12 H10 O
SMILES:	O=CCc1cccc2ccccc12
InChi:	InChI=1S/C12H10O/c13-9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,9H,8H2
Definition date:	2020-11-16
Last modified:	2024-09-27
Release date:	2021-12-01
Identifier:	2-naphthalen-1-ylethanal

OEH

OEH
Name:	[9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
Formula:	C35 H43 Cl N3 O6
SMILES:	CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCCCCl)=[N+](C)C)c1
InChi:	InChI=1S/C35H42ClN3O6/c1-38(2)25-10-13-28-31(22-25)45-32-23-26(39(3)4)11-14-29(32)33(28)30-21-24(9-12-27(30)35(41)42)34(40)37-16-18-44-20-19-43-17-8-6-5-7-15-36/h9-14,21-23H,5-8,15-20H2,1-4H3,(H-,37,40,41,42)/p+1
Definition date:	2020-02-28
Last modified:	2024-09-27
Release date:	2021-03-31
Identifier:	[9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium

S1K

S1K
Name:	2-(5-(benzyloxy)-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid
Formula:	C16 H15 B O5
SMILES:	OB1O[CH](CC(O)=O)c2cc(OCc3ccccc3)ccc12
InChi:	InChI=1S/C16H15BO5/c18-16(19)9-15-13-8-12(6-7-14(13)17(20)22-15)21-10-11-4-2-1-3-5-11/h1-8,15,20H,9-10H2,(H,18,19)/t15-/m0/s1
Synonyms:	2-[(3S)-1-oxidanyl-5-phenylmethoxy-3H-2,1-benzoxaborol-3-yl]ethanoic acid
Definition date:	2020-11-05
Last modified:	2024-09-27
Release date:	2021-08-11
Identifier:	2-[(3~{S})-1-oxidanyl-5-phenylmethoxy-3~{H}-2,1-benzoxaborol-3-yl]ethanoic acid

MCT

MCT
Name:	4-METHYLCATECHOL
Formula:	C7 H8 O2
SMILES:	Oc1ccc(cc1O)C
InChi:	InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
Synonyms:	4-METHYL-1,2-BENZENEDIOL
Definition date:	1999-12-17
Last modified:	2024-09-27
Identifier:	4-methylbenzene-1,2-diol

YV6

YV6
Name:	methyl (3S)-1-[N-(4-sulfanylbutanoyl)-L-valyl-3-hydroxy-L-phenylalanyl]-1,2-diazinane-3-carboxylate
Formula:	C24 H36 N4 O6 S
SMILES:	O=C(N1CCCC(N1)C(=O)OC)C(Cc1cccc(O)c1)NC(=O)C(NC(=O)CCCS)C(C)C
InChi:	InChI=1S/C24H36N4O6S/c1-15(2)21(26-20(30)10-6-12-35)22(31)25-19(14-16-7-4-8-17(29)13-16)23(32)28-11-5-9-18(27-28)24(33)34-3/h4,7-8,13,15,18-19,21,27,29,35H,5-6,9-12,14H2,1-3H3,(H,25,31)(H,26,30)/t18-,19-,21-/m0/s1
Definition date:	2023-02-22
Last modified:	2024-09-27
Release date:	2023-08-16
Identifier:	methyl (3S)-1-[N-(4-sulfanylbutanoyl)-L-valyl-3-hydroxy-L-phenylalanyl]-1,2-diazinane-3-carboxylate

YV7

YV7
Name:	D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-4-fluoro-L-phenylalaninamide
Formula:	C29 H37 F N4 O5
SMILES:	Fc1ccc(cc1)CC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CC1CCNC1=O)CCC(=O)OCC
InChi:	InChI=1S/C29H37FN4O5/c1-2-39-26(35)13-12-23(18-21-14-15-32-27(21)36)33-29(38)25(17-20-8-10-22(30)11-9-20)34-28(37)24(31)16-19-6-4-3-5-7-19/h3-11,21,23-25H,2,12-18,31H2,1H3,(H,32,36)(H,33,38)(H,34,37)/t21-,23+,24+,25-/m0/s1
Definition date:	2021-04-01
Last modified:	2024-09-27
Release date:	2022-10-12
Identifier:	D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-4-fluoro-L-phenylalaninamide

UGQ

UGQ
Name:	2-(4-methylphenyl)sulfonyl-3,4-dihydro-1~{H}-isoquinoline
Formula:	C16 H17 N O2 S
SMILES:	Cc1ccc(cc1)[S](=O)(=O)N2CCc3ccccc3C2
InChi:	InChI=1S/C16H17NO2S/c1-13-6-8-16(9-7-13)20(18,19)17-11-10-14-4-2-3-5-15(14)12-17/h2-9H,10-12H2,1H3
Definition date:	2021-02-17
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	2-(4-methylphenyl)sulfonyl-3,4-dihydro-1~{H}-isoquinoline

SH1

SH1
Name:	N-[(2-PHENYLETHYL)SULFONYL]-D-SERYL-N-[(1S)-4-[(DIAMINOMETHYLENE)AMINO]-1-(HYDROXYMETHYL)BUTYL]-L-ALANINAMIDE
Formula:	C20 H34 N6 O6 S
SMILES:	O=C(NC(CCC/N=C(N)N)CO)C(NC(=O)C(NS(=O)(=O)CCc1ccccc1)CO)C
InChi:	InChI=1S/C20H34N6O6S/c1-14(18(29)25-16(12-27)8-5-10-23-20(21)22)24-19(30)17(13-28)26-33(31,32)11-9-15-6-3-2-4-7-15/h2-4,6-7,14,16-17,26-28H,5,8-13H2,1H3,(H,24,30)(H,25,29)(H4,21,22,23)/t14-,16-,17+/m0/s1
Definition date:	2004-06-15
Last modified:	2024-09-27
Identifier:	N-[(2-phenylethyl)sulfonyl]-D-seryl-N-[(1S)-4-[(diaminomethylidene)amino]-1-(hydroxymethyl)butyl]-L-alaninamide

XQV

XQV
Name:	N-{3-[(8-phenyl[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]phenyl}propanamide
Formula:	C21 H19 N5 O
SMILES:	c1(cccc(NC(CC)=O)c1)Nc3nn4cccc(c2ccccc2)c4n3
InChi:	InChI=1S/C21H19N5O/c1-2-19(27)22-16-10-6-11-17(14-16)23-21-24-20-18(12-7-13-26(20)25-21)15-8-4-3-5-9-15/h3-14H,2H2,1H3,(H,22,27)(H,23,25)
Definition date:	2021-01-06
Last modified:	2024-09-27
Release date:	2021-04-14
Identifier:	N-{3-[(8-phenyl[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]phenyl}propanamide

WJB

WJB
Name:	(1R,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:	C24 H37 N3 O10 S2
SMILES:	CC(C)CC(NC(=O)OCC(C)(C)S(=O)(=O)c1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C24H37N3O10S2/c1-15(2)12-18(21(29)26-19(22(30)39(34,35)36)13-16-10-11-25-20(16)28)27-23(31)37-14-24(3,4)38(32,33)17-8-6-5-7-9-17/h5-9,15-16,18-19,22,30H,10-14H2,1-4H3,(H,25,28)(H,26,29)(H,27,31)(H,34,35,36)/t16-,18-,19-,22+/m0/s1
Definition date:	2022-09-13
Last modified:	2024-09-27
Release date:	2022-09-21
Identifier:	(1R,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

NZC

NZC
Name:	N-methylidene-L-threonine
Formula:	C5 H11 N O3
SMILES:	O=C(O)C(NC)C(O)C
InChi:	InChI=1S/C5H11NO3/c1-3(7)4(6-2)5(8)9/h3-4,6-7H,1-2H3,(H,8,9)/t3-,4+/m1/s1
Definition date:	2015-02-05
Last modified:	2024-09-27
Release date:	2015-06-03
Identifier:	N-methyl-L-threonine

OEK

OEK
Name:	4-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-(dimethyl-$l^{4}-azanylidene)-10,10-dimethyl-anthracen-9-yl]benzoic acid
Formula:	C38 H49 Cl N3 O5
SMILES:	CN(C)c1ccc2c(c1)C(C)(C)C3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCCCCl)=[N+](C)C
InChi:	InChI=1S/C38H48ClN3O5/c1-38(2)33-24-27(41(3)4)12-15-30(33)35(31-16-13-28(42(5)6)25-34(31)38)32-23-26(11-14-29(32)37(44)45)36(43)40-18-20-47-22-21-46-19-10-8-7-9-17-39/h11-16,23-25H,7-10,17-22H2,1-6H3,(H-,40,43,44,45)/p+1
Definition date:	2020-02-28
Last modified:	2024-09-27
Release date:	2021-03-31
Identifier:	[10-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-7-(dimethylamino)-9,9-dimethyl-anthracen-2-ylidene]-dimethyl-azanium

PN2

PN2
Name:	4'-(3-AMINOPROPIONIC) PHOSPHOPANTETHEINE
Formula:	C14 H26 N3 O8 P S
SMILES:	O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OCC(=C=O)/N
InChi:	InChI=1S/C14H26N3O8PS/c1-14(2,9-25-26(22,23)24-8-10(15)7-18)12(20)13(21)17-4-3-11(19)16-5-6-27/h12,20,27H,3-6,8-9,15H2,1-2H3,(H,16,19)(H,17,21)(H,22,23)/t12-/m0/s1
Synonyms:	2-AMINO-3-(HYDROXY-(3-HYDROXY-3-[2-(MERCAPTO-ETHYLCARBAMOYL]-2,2-DIMETHYL-PROPOXY-PHOSPHORYLOXY)-PROPIONIC ACID
Definition date:	2000-07-13
Last modified:	2024-09-27
Identifier:	N~3~-[(2R)-4-{[(S)-[(2-amino-3-oxoprop-2-en-1-yl)oxy](hydroxy)phosphoryl]oxy}-2-hydroxy-3,3-dimethylbutanoyl]-N-(2-sulfanylethyl)-beta-alaninamide

ZZJ

ZZJ
Name:	N^2^-methyl-L-alaninamide
Formula:	C4 H10 N2 O
SMILES:	O=C(N)C(NC)C
InChi:	InChI=1S/C4H10N2O/c1-3(6-2)4(5)7/h3,6H,1-2H3,(H2,5,7)/t3-/m0/s1
Definition date:	2009-09-02
Last modified:	2024-09-27
Identifier:	N~2~-methyl-L-alaninamide

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