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UPQ

UPQ
Name:	4-(4-methylimidazol-1-yl)benzaldehyde
Formula:	C11 H10 N2 O
SMILES:	Cc1cn(cn1)c2ccc(C=O)cc2
InChi:	InChI=1S/C11H10N2O/c1-9-6-13(8-12-9)11-4-2-10(7-14)3-5-11/h2-8H,1H3
Definition date:	2021-03-04
Last modified:	2024-09-27
Release date:	2021-06-16
Identifier:	4-(4-methylimidazol-1-yl)benzaldehyde

T3V

T3V
Name:	1-{4-[(2-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one
Formula:	C12 H15 F N2 O3 S
SMILES:	N2(CCN(S(c1ccccc1F)(=O)=O)CC2)C(=O)C
InChi:	InChI=1S/C12H15FN2O3S/c1-10(16)14-6-8-15(9-7-14)19(17,18)12-5-3-2-4-11(12)13/h2-5H,6-9H2,1H3
Definition date:	2020-03-16
Last modified:	2024-09-27
Release date:	2020-03-25
Identifier:	1-{4-[(2-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one

RVW

RVW
Name:	(2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-sulfanyl-oxane-3,4,5-triol
Formula:	C6 H12 O5 S
SMILES:	OC[CH]1O[CH](S)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C6H12O5S/c7-1-2-3(8)4(9)5(10)6(12)11-2/h2-10,12H,1H2/t2-,3-,4+,5-,6-/m0/s1
Synonyms:	thioglucose
Definition date:	2020-10-25
Last modified:	2024-09-27
Release date:	2020-12-02
Identifier:	(2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-sulfanyl-oxane-3,4,5-triol

PVN

PVN
Name:	PHYCOVIOLOBILIN
Formula:	C33 H40 N4 O6
SMILES:	CCC1=C(C)C(=O)N[CH]1Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
InChi:	InChI=1S/C33H40N4O7/c1-7-20-15(2)25(36-33(20)44)12-23-16(3)21(8-10-29(39)40)26(34-23)14-27-22(9-11-30(41)42)17(4)24(35-27)13-28-31(19(6)38)18(5)32(43)37-28/h12,14,19,28,35,38H,7-11,13H2,1-6H3,(H,36,44)(H,37,43)(H,39,40)(H,41,42)/b25-12+,26-14-/t19?,28-/m1/s1
Synonyms:	Phycoviolobilin, bound form
Definition date:	2006-11-02
Last modified:	2024-09-27
Identifier:	3-[5-[[(2R)-3-ethyl-4-methyl-5-oxidanylidene-1,2-dihydropyrrol-2-yl]methyl]-2-[(Z)-[5-[(E)-(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

WCR

WCR
Name:	[(2R,4Z)-2-(aminomethyl)-2-hydroxy-4-(4-hydroxybenzylidene)-5-oxoimidazolidin-1-yl]acetic acid
Formula:	C13 H15 N3 O5
SMILES:	O=C(O)CN1C(=O)/C(NC1(O)CN)=C/c2ccc(O)cc2
InChi:	InChI=1S/C13H15N3O5/c14-7-13(21)15-10(12(20)16(13)6-11(18)19)5-8-1-3-9(17)4-2-8/h1-5,15,17,21H,6-7,14H2,(H,18,19)/b10-5-/t13-/m1/s1
Definition date:	2011-07-18
Last modified:	2024-09-27
Identifier:	[(2R,4Z)-2-(aminomethyl)-2-hydroxy-4-(4-hydroxybenzylidene)-5-oxoimidazolidin-1-yl]acetic acid

LSR

LSR
Name:	1,3,3-trimethyl-2-[(1E,3E)-3-methylpenta-1,3-dien-1-yl]cyclohexene
Formula:	C15 H24
SMILES:	C(/C1=C(CCCC1(C)C)C)=CC(=CC)C
InChi:	InChI=1S/C15H24/c1-6-12(2)9-10-14-13(3)8-7-11-15(14,4)5/h6,9-10H,7-8,11H2,1-5H3/b10-9+,12-6+
Definition date:	2008-04-17
Last modified:	2024-09-27
Identifier:	1,3,3-trimethyl-2-[(1E,3E)-3-methylpenta-1,3-dien-1-yl]cyclohexene

1N0

1N0
Name:	1,1'-hexane-1,6-diyldipyrrolidine-2,5-dione
Formula:	C14 H20 N2 O4
SMILES:	O=C1N(C(=O)CC1)CCCCCCN2C(=O)CCC2=O
InChi:	InChI=1S/C14H20N2O4/c17-11-5-6-12(18)15(11)9-3-1-2-4-10-16-13(19)7-8-14(16)20/h1-10H2
Synonyms:	bis(maleimido)hexane, bound form
Definition date:	2013-04-02
Last modified:	2024-09-27
Release date:	2013-06-19
Identifier:	1,1'-hexane-1,6-diyldipyrrolidine-2,5-dione

RVX

RVX
Name:	O-[methyl(2-methylpropoxy)phosphoryl]-L-serine
Formula:	C8 H18 N O5 P
SMILES:	O=C(O)C(N)COP(=O)(OCC(C)C)C
InChi:	InChI=1S/C8H18NO5P/c1-6(2)4-13-15(3,12)14-5-7(9)8(10)11/h6-7H,4-5,9H2,1-3H3,(H,10,11)/t7-,15+/m0/s1
Definition date:	2013-02-04
Last modified:	2024-09-27
Release date:	2013-03-27
Identifier:	O-[(R)-methyl(2-methylpropoxy)phosphoryl]-L-serine

ZTK

ZTK
Name:	(2S)-2-amino-3-cyanopropanoic acid
Formula:	C4 H6 N2 O2
SMILES:	N#CCC(N)C(=O)O
InChi:	InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1
Definition date:	2023-03-30
Last modified:	2024-09-27
Release date:	2023-06-21
Identifier:	(2S)-2-amino-3-cyanopropanoic acid

V3B

V3B
Name:	4-(4-methanoylphenyl)carbonyl-~{N},~{N}-dimethyl-piperazine-1-carboxamide
Formula:	C15 H19 N3 O3
SMILES:	CN(C)C(=O)N1CCN(CC1)C(=O)c2ccc(C=O)cc2
InChi:	InChI=1S/C15H19N3O3/c1-16(2)15(21)18-9-7-17(8-10-18)14(20)13-5-3-12(11-19)4-6-13/h3-6,11H,7-10H2,1-2H3
Definition date:	2021-04-08
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	4-(4-methanoylphenyl)carbonyl-~{N},~{N}-dimethyl-piperazine-1-carboxamide

1N2

1N2
Name:	1,1'-ethane-1,2-diyldipyrrolidine-2,5-dione
Formula:	C10 H12 N2 O4
SMILES:	O=C1CCC(N1CCN2C(=O)CCC2=O)=O
InChi:	InChI=1S/C10H12N2O4/c13-7-1-2-8(14)11(7)5-6-12-9(15)3-4-10(12)16/h1-6H2
Definition date:	2015-08-06
Last modified:	2024-09-27
Release date:	2016-02-03
Identifier:	1,1'-ethane-1,2-diyldipyrrolidine-2,5-dione

MLU

MLU
Name:	N-methyl-D-leucine
Formula:	C7 H15 N O2
SMILES:	O=C(O)C(NC)CC(C)C
InChi:	InChI=1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/m1/s1
Definition date:	2010-08-06
Last modified:	2024-09-27
Identifier:	N-methyl-D-leucine

YDL

YDL
Name:	N-(methoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-(trifluoromethyl)-L-prolinamide
Formula:	C21 H32 F3 N5 O5
SMILES:	FC(F)(F)C1CC(C(=O)NC(C=N)CC2CCNC2=O)N(C1)C(=O)C(NC(=O)OC)C(C)(C)C
InChi:	InChI=1S/C21H32F3N5O5/c1-20(2,3)15(28-19(33)34-4)18(32)29-10-12(21(22,23)24)8-14(29)17(31)27-13(9-25)7-11-5-6-26-16(11)30/h9,11-15,25H,5-8,10H2,1-4H3,(H,26,30)(H,27,31)(H,28,33)/t11-,12+,13-,14-,15+/m0/s1
Synonyms:	Ibuzatrelvir, bound form
Definition date:	2023-12-01
Last modified:	2024-09-27
Release date:	2024-05-15
Identifier:	N-(methoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-(trifluoromethyl)-L-prolinamide

YQV

YQV
Name:	methyl {(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-{1-[(3-methoxy-1-{4-[(1S,4S)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptane-2-sulfonyl]phenyl}azetidin-3-yl)methyl]piperidin-4-yl}ethyl]cyclopentyl}carbamate
Formula:	C42 H59 F N6 O6 S
SMILES:	O=S(=O)(c1ccc(cc1)N1CC(CN2CCC(CC2)C(CN2CCC2)(c2cccc(F)c2)C2CCCC2NC(=O)OC)(OC)C1)N1CC2CC1CN2C(=O)CC
InChi:	InChI=1S/C42H59FN6O6S/c1-4-39(50)48-24-35-23-34(48)25-49(35)56(52,53)36-14-12-33(13-15-36)47-27-41(28-47,55-3)26-46-20-16-30(17-21-46)42(29-45-18-7-19-45,31-8-5-9-32(43)22-31)37-10-6-11-38(37)44-40(51)54-2/h5,8-9,12-15,22,30,34-35,37-38H,4,6-7,10-11,16-21,23-29H2,1-3H3,(H,44,51)/t34-,35-,37-,38-,42-/m0/s1
Definition date:	2021-03-24
Last modified:	2024-09-27
Release date:	2021-08-11
Identifier:	methyl {(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-{1-[(3-methoxy-1-{4-[(1S,4S)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptane-2-sulfonyl]phenyl}azetidin-3-yl)methyl]piperidin-4-yl}ethyl]cyclopentyl}carbamate

YDM

YDM
Name:	1-[6-(dimethylamino)naphthalen-2-yl]propan-1-one
Formula:	C15 H17 N O
SMILES:	CCC(=O)c1ccc2cc(ccc2c1)N(C)C
InChi:	InChI=1S/C15H17NO/c1-4-15(17)13-6-5-12-10-14(16(2)3)8-7-11(12)9-13/h5-10H,4H2,1-3H3
Synonyms:	acrylodan, bound form
Definition date:	2023-01-26
Last modified:	2024-09-27
Release date:	2023-08-30
Identifier:	1-[6-(dimethylamino)naphthalen-2-yl]propan-1-one

V3D

V3D
Name:	(3S)-3-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl 2-cyanobenzoate
Formula:	C32 H35 N5 O7
SMILES:	COc1cccc2c1cc(n2)C(NC(C(=O)NC(C(=O)COC(c3ccccc3C#N)=O)CC4CCNC4=O)CC(C)C)=O
InChi:	InChI=1S/C32H35N5O7/c1-18(2)13-25(37-31(41)26-15-22-23(35-26)9-6-10-28(22)43-3)30(40)36-24(14-19-11-12-34-29(19)39)27(38)17-44-32(42)21-8-5-4-7-20(21)16-33/h4-10,15,18-19,24-25,35H,11-14,17H2,1-3H3,(H,34,39)(H,36,40)(H,37,41)/t19-,24-,25-/m0/s1
Definition date:	2020-06-19
Last modified:	2024-09-27
Release date:	2020-07-08
Identifier:	(3S)-3-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl 2-cyanobenzoate

PVS

PVS
Name:	(ethenylsulfonyl)benzene
Formula:	C8 H8 O2 S
SMILES:	ethenyl phenyl sulfone
InChi:	InChI=1S/C8H8O2S/c1-2-11(9,10)8-6-4-3-5-7-8/h2-7H,1H2
Synonyms:	Phenyl Vinyl Sulphone
Definition date:	2008-07-15
Last modified:	2024-09-27
Identifier:	(ethenylsulfonyl)benzene

SAL

SAL
Name:	2-HYDROXYBENZOIC ACID
Formula:	C7 H6 O3
SMILES:	O=C(O)c1ccccc1O
InChi:	InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
Synonyms:	SALICYLIC ACID
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	2-hydroxybenzoic acid

WS9

WS9
Name:	N-[(1E,3R)-5-amino-1-(1,3-oxazol-2-yl)-5-oxopent-1-en-3-yl]-1-{1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carbonyl}-L-prolinamide
Formula:	C24 H25 F3 N4 O5
SMILES:	FC(F)(F)Oc1ccc(cc1)C1(CC1)C(=O)N1CCCC1C(=O)NC(/C=C/c1ncco1)CC(N)=O
InChi:	InChI=1S/C24H25F3N4O5/c25-24(26,27)36-17-6-3-15(4-7-17)23(9-10-23)22(34)31-12-1-2-18(31)21(33)30-16(14-19(28)32)5-8-20-29-11-13-35-20/h3-8,11,13,16,18H,1-2,9-10,12,14H2,(H2,28,32)(H,30,33)
Definition date:	2022-10-17
Last modified:	2024-09-27
Release date:	2023-10-11
Identifier:	N-[(1E,3R)-5-amino-1-(1,3-oxazol-2-yl)-5-oxopent-1-en-3-yl]-1-{1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carbonyl}-L-prolinamide

RW1

RW1
Name:	4-phenylpyrimidine
Formula:	C10 H8 N2
SMILES:	n1ccc(nc1)c2ccccc2
InChi:	InChI=1S/C10H8N2/c1-2-4-9(5-3-1)10-6-7-11-8-12-10/h1-8H
Synonyms:	6-phenylpyrimidine
Definition date:	2007-11-30
Last modified:	2024-09-27
Identifier:	4-phenylpyrimidine

ZTO

ZTO
Name:	N-(3-{[(3R)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}phenyl)-4-methoxybenzamide
Formula:	C23 H19 F N2 O3
SMILES:	COc1ccc(cc1)C(=O)Nc1cccc(c1)CC1c2cc(F)ccc2NC1=O
InChi:	InChI=1S/C23H19FN2O3/c1-29-18-8-5-15(6-9-18)22(27)25-17-4-2-3-14(11-17)12-20-19-13-16(24)7-10-21(19)26-23(20)28/h2-11,13,20H,12H2,1H3,(H,25,27)(H,26,28)/t20-/m1/s1
Definition date:	2023-03-31
Last modified:	2024-09-27
Release date:	2024-03-27
Identifier:	N-(3-{[(3R)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}phenyl)-4-methoxybenzamide

MLX

MLX
Name:	N-{3-[(2-chloro-acetyl)-(4-nitro-phenyl)-amino]-propyl}-2,2,2-trifluoro-acetamide
Formula:	C13 H13 Cl F3 N3 O4
SMILES:	FC(F)(F)C(=O)NCCCN(C(=O)CCl)c1ccc(cc1)[N+]([O-])=O
InChi:	InChI=1S/C13H13ClF3N3O4/c14-8-11(21)19(7-1-6-18-12(22)13(15,16)17)9-2-4-10(5-3-9)20(23)24/h2-5H,1,6-8H2,(H,18,22)
Definition date:	2017-03-09
Last modified:	2024-09-27
Release date:	2017-12-20
Identifier:	N-{3-[(chloroacetyl)(4-nitrophenyl)amino]propyl}-2,2,2-trifluoroacetamide

XLK

XLK
Name:	(5R)-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-1-fluorohexan-2-one (non-preferred name)
Formula:	C25 H41 F O3
SMILES:	FCC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C21C
InChi:	InChI=1S/C25H41FO3/c1-15(4-6-18(28)14-26)20-8-9-21-19-7-5-16-12-17(27)10-11-24(16,2)22(19)13-23(29)25(20,21)3/h15-17,19-23,27,29H,4-14H2,1-3H3/t15-,16-,17-,19+,20-,21+,22+,23+,24+,25-/m1/s1
Definition date:	2022-11-29
Last modified:	2024-09-27
Release date:	2023-12-13
Identifier:	(5R)-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-1-fluorohexan-2-one (non-preferred name)

MLY

MLY
Name:	N-DIMETHYL-LYSINE
Formula:	C8 H18 N2 O2
SMILES:	O=C(O)C(N)CCCCN(C)C
InChi:	InChI=1S/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)/t7-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	N~6~,N~6~-dimethyl-L-lysine

X83

X83
Name:	methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6R)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
Formula:	C24 H41 F N4 O6
SMILES:	CNC(=O)C(O)C(CCC(C)F)NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)OC)C(C)(C)C
InChi:	InChI=1S/C24H41FN4O6/c1-13(25)10-11-16(18(30)21(32)26-5)27-20(31)17-15-9-7-8-14(15)12-29(17)22(33)19(24(2,3)4)28-23(34)35-6/h13-19,30H,7-12H2,1-6H3,(H,26,32)(H,27,31)(H,28,34)/t13-,14+,15+,16+,17+,18-,19-/m1/s1
Definition date:	2023-10-24
Last modified:	2024-09-27
Release date:	2024-03-06
Identifier:	methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6R)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate (non-preferred name)

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