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BUK

BUK
Name:	N~2~-({[(1R)-1-(4-BROMOPHENYL)ETHYL]AMINO}CARBONYL)ASPARAGINYL-N~1~-{4-{[AMINO(IMINO)METHYL]AMINO}-1-[2,3-DIHYDRO-1,3-THIAZOL-2-YL(HYDROXY)METHYL]BUTYL}VALINAMIDE
Formula:	C27 H42 Br N9 O5 S
SMILES:	Brc1ccc(cc1)C(NC(=O)NC(C(=O)NC(C(=O)NC(C(O)C2SC=CN2)CCCNC(=[N@H])N)C(C)C)CC(=O)N)C
InChi:	InChI=1S/C27H42BrN9O5S/c1-14(2)21(24(41)35-18(5-4-10-33-26(30)31)22(39)25-32-11-12-43-25)37-23(40)19(13-20(29)38)36-27(42)34-15(3)16-6-8-17(28)9-7-16/h6-9,11-12,14-15,18-19,21-22,25,32,39H,4-5,10,13H2,1-3H3,(H2,29,38)(H,35,41)(H,37,40)(H4,30,31,33)(H2,34,36,42)/t15-,18+,19+,21+,22+,25+/m1/s1
Synonyms:	N-((R)-1-(4-BROMOPHENYL)ETHYL)UREA-ASN-VAL-ARG-ALPHA-KETOTHIAZOLE
Definition date:	2005-06-09
Last modified:	2024-09-27
Identifier:	N~2~-{[(1R)-1-(4-bromophenyl)ethyl]carbamoyl}-L-asparaginyl-N-{(1S)-4-carbamimidamido-1-[(S)-(2S)-2,3-dihydro-1,3-thiazol-2-yl(hydroxy)methyl]butyl}-L-valinamide

S2K

S2K
Name:	(2~{S},6~{S})-2-azanyl-6-[[(4~{R})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]heptanedioic acid
Formula:	C12 H21 N3 O7
SMILES:	N[CH](CCC[CH](NC(=O)CC[CH](N)C(O)=O)C(O)=O)C(O)=O
InChi:	InChI=1S/C12H21N3O7/c13-6(10(17)18)2-1-3-8(12(21)22)15-9(16)5-4-7(14)11(19)20/h6-8H,1-5,13-14H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t6-,7+,8-/m0/s1
Definition date:	2020-11-06
Last modified:	2024-09-27
Release date:	2021-10-06
Identifier:	(2~{S},6~{S})-2-azanyl-6-[[(4~{R})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]heptanedioic acid

VQX

VQX
Name:	8-azido-1-((1S,2S,3S,4S,5R,6S)-2,3,4-trihydroxy-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptan-7-yl)octan-1-one
Formula:	C15 H26 N4 O5
SMILES:	OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2[CH]1N2C(=O)CCCCCCCN=[N+]=[N-]
InChi:	InChI=1S/C15H26N4O5/c16-18-17-7-5-3-1-2-4-6-10(21)19-11-9(8-20)13(22)15(24)14(23)12(11)19/h9,11-15,20,22-24H,1-8H2/t9-,11-,12-,13-,14-,15-,19-/m0/s1
Definition date:	2023-08-07
Last modified:	2024-09-27
Release date:	2024-07-31
Identifier:	8-azido-1-[(1~{S},2~{R},3~{S},4~{S},5~{S})-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)-7-azabicyclo[4.1.0]heptan-7-yl]octan-1-one

UHY

UHY
Name:	N-[(1R)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]-N-[6-(propan-2-yl)pyridin-3-yl]propanamide
Formula:	C27 H32 N4 O2
SMILES:	N(c1c(cccc1C)CC)C(=O)C(N(c2cnc(C(C)C)cc2)C(CC)=O)c3cnccc3
InChi:	InChI=1S/C27H32N4O2/c1-6-20-11-8-10-19(5)25(20)30-27(33)26(21-12-9-15-28-16-21)31(24(32)7-2)22-13-14-23(18(3)4)29-17-22/h8-18,26H,6-7H2,1-5H3,(H,30,33)/t26-/m1/s1
Definition date:	2020-05-18
Last modified:	2024-09-27
Release date:	2020-05-27
Identifier:	N-[(1R)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]-N-[6-(propan-2-yl)pyridin-3-yl]propanamide

ANR

ANR
Name:	ANHYDRORETINOL
Formula:	C20 H28
SMILES:	C(=C1/C(=CCCC1(C)C)C)C=C(C=CC=C(C=C)C)C
InChi:	InChI=1S/C20H28/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-14H,1,9,15H2,2-6H3/b11-8+,16-10+,17-13+,19-14-
Synonyms:	(6E)-6-[(2E,4E,6E)-3,7-DIMETHYLNONA-2,4,6,8-TETRAENYLIDENE]-1,5,5-TRIMETHYLCYCLOHEXENE
Definition date:	2004-08-31
Last modified:	2024-09-27
Identifier:	(6E)-6-[(2E,4E,6E)-3,7-dimethylnona-2,4,6,8-tetraen-1-ylidene]-1,5,5-trimethylcyclohexene

UHZ

UHZ
Name:	(5-methanoyl-2-nitro-phenyl) methanesulfonate
Formula:	C8 H7 N O6 S
SMILES:	C[S](=O)(=O)Oc1cc(C=O)ccc1[N+]([O-])=O
InChi:	InChI=1S/C8H7NO6S/c1-16(13,14)15-8-4-6(5-10)2-3-7(8)9(11)12/h2-5H,1H3
Definition date:	2021-02-23
Last modified:	2024-09-27
Release date:	2021-09-15
Identifier:	(5-methanoyl-2-nitro-phenyl) methanesulfonate

ANS

ANS
Name:	5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONIC ACID(DANSYL ACID)
Formula:	C12 H13 N O3 S
SMILES:	O=S(=O)(O)c1cccc2c1cccc2N(C)C
InChi:	InChI=1S/C12H13NO3S/c1-13(2)11-7-3-6-10-9(11)5-4-8-12(10)17(14,15)16/h3-8H,1-2H3,(H,14,15,16)
Synonyms:	DANSYL ACID
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	5-(dimethylamino)naphthalene-1-sulfonic acid

VR0

VR0
Name:	N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-ornithine
Formula:	C8 H17 N5 O3
SMILES:	O=C(O)C(N)CCCNC(=[N@H])NC(=O)NC
InChi:	InChI=1S/C8H17N5O3/c1-11-8(16)13-7(10)12-4-2-3-5(9)6(14)15/h5H,2-4,9H2,1H3,(H,14,15)(H4,10,11,12,13,16)/t5-/m0/s1
Definition date:	2010-11-01
Last modified:	2024-09-27
Identifier:	N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-ornithine

PNY

PNY
Name:	(2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide
Formula:	C11 H22 N2 O4 S
SMILES:	O=C(NCCS)CCNC(=O)C(O)C(C)(C)CO
InChi:	InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1
Synonyms:	pantetheine
Definition date:	2010-07-06
Last modified:	2024-09-27
Identifier:	(2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide

QVR

QVR
Name:	(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[(~{E})-prop-1-enyl]oxolane-3,4-diol
Formula:	C12 H15 N5 O3
SMILES:	CC=C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
InChi:	InChI=1S/C12H15N5O3/c1-2-3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h2-6,8-9,12,18-19H,1H3,(H2,13,14,15)/b3-2+/t6-,8-,9-,12-/m1/s1
Definition date:	2016-12-22
Last modified:	2024-09-27
Release date:	2017-03-22
Identifier:	(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[(~{E})-prop-1-enyl]oxolane-3,4-diol

XK6

XK6
Name:	8-(fluorosulfonyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
Formula:	C10 H6 F N O5 S
SMILES:	FS(=O)(=O)c1cccc2c1NC=C(C2=O)C(=O)O
InChi:	InChI=1S/C10H6FNO5S/c11-18(16,17)7-3-1-2-5-8(7)12-4-6(9(5)13)10(14)15/h1-4H,(H,12,13)(H,14,15)
Definition date:	2023-11-03
Last modified:	2024-09-27
Release date:	2024-09-25
Identifier:	8-(fluorosulfonyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

QVS

QVS
Name:	8-azanyl-4-oxidanyl-quinoline-2-carboxylic acid
Formula:	C10 H8 N2 O3
SMILES:	Nc1cccc2c(O)cc(nc12)C(O)=O
InChi:	InChI=1S/C10H8N2O3/c11-6-3-1-2-5-8(13)4-7(10(14)15)12-9(5)6/h1-4H,11H2,(H,12,13)(H,14,15)
Definition date:	2016-05-24
Last modified:	2024-09-27
Release date:	2017-03-01
Identifier:	8-azanyl-4-oxidanyl-quinoline-2-carboxylic acid

LKK

LKK
Name:	3-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylcarbamoyl]pentane-3-sulfonic acid
Formula:	C16 H21 Br N4 O4 S
SMILES:	CCC(CC)(C(=O)NCc1cn(Cc2ccc(Br)cc2)nn1)[S](O)(=O)=O
InChi:	InChI=1S/C16H21BrN4O4S/c1-3-16(4-2,26(23,24)25)15(22)18-9-14-11-21(20-19-14)10-12-5-7-13(17)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,22)(H,23,24,25)
Definition date:	2019-08-21
Last modified:	2024-09-27
Release date:	2020-04-08
Identifier:	3-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylcarbamoyl]pentane-3-sulfonic acid

Y0E

Y0E
Name:	N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide
Formula:	C30 H27 N3 O2
SMILES:	CC(NC(=O)C(N(C(=O)C=C)c1ccc(cc1)c1ccccc1)c1cccnc1)c1ccccc1
InChi:	InChI=1S/C30H27N3O2/c1-3-28(34)33(27-18-16-25(17-19-27)24-13-8-5-9-14-24)29(26-15-10-20-31-21-26)30(35)32-22(2)23-11-6-4-7-12-23/h3-22,29H,1H2,2H3,(H,32,35)/t22-,29+/m0/s1
Definition date:	2022-12-19
Last modified:	2024-09-27
Release date:	2023-08-09
Identifier:	N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide

Y0I

Y0I
Name:	(3Z)-N-([1,1'-biphenyl]-4-yl)-3-imino-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]propanamide
Formula:	C30 H28 N4 O2
SMILES:	CC(NC(=O)C(N(C(=O)CC=N)c1ccc(cc1)c1ccccc1)c1cccnc1)c1ccccc1
InChi:	InChI=1S/C30H28N4O2/c1-22(23-9-4-2-5-10-23)33-30(36)29(26-13-8-20-32-21-26)34(28(35)18-19-31)27-16-14-25(15-17-27)24-11-6-3-7-12-24/h2-17,19-22,29,31H,18H2,1H3,(H,33,36)/t22-,29+/m0/s1
Definition date:	2022-12-19
Last modified:	2024-09-27
Release date:	2023-08-09
Identifier:	(3Z)-N-([1,1'-biphenyl]-4-yl)-3-imino-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]propanamide

OUL

OUL
Name:	4-(4-aminocarbonylphenoxy)benzamide
Formula:	C14 H12 N2 O3
SMILES:	NC(=O)c1ccc(Oc2ccc(cc2)C(N)=O)cc1
InChi:	InChI=1S/C14H12N2O3/c15-13(17)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(16)18/h1-8H,(H2,15,17)(H2,16,18)
Synonyms:	OUL35
Definition date:	2017-09-25
Last modified:	2024-09-27
Release date:	2018-07-25
Identifier:	4-(4-aminocarbonylphenoxy)benzamide

SWC

SWC
Name:	N-{(2R)-2-hydroxy-3,3-dimethyl-4-[(trihydroxy-lambda~5~-phosphanyl)oxy]butanoyl}-beta-alanyl-N-(2-{4-[fluoro(dihydroxy)-lambda~4~-sulfanyl]phenyl}ethyl)-beta-alaninamide
Formula:	C20 H33 F N3 O10 P S
SMILES:	OS(F)(O)c1ccc(CCNC(=O)CCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)cc1
InChi:	InChI=1S/C20H33FN3O10PS/c1-20(2,13-34-35(29,30)31)18(27)19(28)24-12-9-17(26)23-11-8-16(25)22-10-7-14-3-5-15(6-4-14)36(21,32)33/h3-6,18,27,32-33H,7-13H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H2,29,30,31)/t18-/m0/s1
Definition date:	2022-07-12
Last modified:	2024-09-27
Release date:	2023-07-12
Identifier:	N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl-N-(2-{4-[fluoro(dihydroxy)-lambda~4~-sulfanyl]phenyl}ethyl)-beta-alaninamide

VR4

VR4
Name:	N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-N~2~-[(benzyloxy)carbonyl]-L-leucinamide
Formula:	C29 H38 N4 O6
SMILES:	C(c1ccccc1)OC(NC(C(=O)NC(C(O)C(NCc2ccccc2)=O)CC3CCNC3=O)CC(C)C)=O
InChi:	InChI=1S/C29H38N4O6/c1-19(2)15-24(33-29(38)39-18-21-11-7-4-8-12-21)27(36)32-23(16-22-13-14-30-26(22)35)25(34)28(37)31-17-20-9-5-3-6-10-20/h3-12,19,22-25,34H,13-18H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)/t22-,23-,24-,25+/m0/s1
Synonyms:	GC376 alpha-ketoamide analog (bound form)
Definition date:	2020-09-09
Last modified:	2024-09-27
Release date:	2021-01-13
Identifier:	N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-N~2~-[(benzyloxy)carbonyl]-L-leucinamide

U4L

U4L
Name:	(4P)-4-(5-methyl-1H-indazol-4-yl)-6-(2-propanoyl-2,6-diazaspiro[3.4]octan-6-yl)-2-(pyrrolidin-1-yl)pyrimidine-5-carbonitrile
Formula:	C26 H30 N8 O
SMILES:	CCC(=O)N1CC2(CCN(C2)c2nc(nc(c3c(C)ccc4[NH]ncc34)c2C#N)N2CCCC2)C1
InChi:	InChI=1S/C26H30N8O/c1-3-21(35)34-15-26(16-34)8-11-33(14-26)24-18(12-27)23(29-25(30-24)32-9-4-5-10-32)22-17(2)6-7-20-19(22)13-28-31-20/h6-7,13H,3-5,8-11,14-16H2,1-2H3,(H,28,31)
Definition date:	2022-08-04
Last modified:	2024-09-27
Release date:	2022-08-17
Identifier:	(4P)-4-(5-methyl-1H-indazol-4-yl)-6-(2-propanoyl-2,6-diazaspiro[3.4]octan-6-yl)-2-(pyrrolidin-1-yl)pyrimidine-5-carbonitrile

N77

N77
Name:	7-(hydroxyamino)-N-(pyridin-3-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide 3-oxide
Formula:	C15 H11 F3 N4 O3 S
SMILES:	FC(F)(F)c3cc1c(sc([n+]1[O-])C(=O)NCc2cccnc2)c(c3)NO
InChi:	InChI=1S/C15H11F3N4O3S/c16-15(17,18)9-4-10(21-24)12-11(5-9)22(25)14(26-12)13(23)20-7-8-2-1-3-19-6-8/h1-6,21,24H,7H2,(H,20,23)
Definition date:	2014-06-03
Last modified:	2024-09-27
Release date:	2015-10-21
Identifier:	7-(hydroxyamino)-N-(pyridin-3-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide 3-oxide

N78

N78
Name:	~{N}-[5-[4-[[4-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethyloxy)phenyl]propanamide
Formula:	C32 H28 N6 O5
SMILES:	CCC(=O)Nc1cc(ccc1OCCO)c2c[nH]c3ncnc(Nc4ccc(CN5C(=O)c6ccccc6C5=O)cc4)c23
InChi:	InChI=1S/C32H28N6O5/c1-2-27(40)37-25-15-20(9-12-26(25)43-14-13-39)24-16-33-29-28(24)30(35-18-34-29)36-21-10-7-19(8-11-21)17-38-31(41)22-5-3-4-6-23(22)32(38)42/h3-12,15-16,18,39H,2,13-14,17H2,1H3,(H,37,40)(H2,33,34,35,36)
Definition date:	2019-11-14
Last modified:	2024-09-27
Release date:	2020-09-30
Identifier:	~{N}-[5-[4-[[4-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethyloxy)phenyl]propanamide

OF9

OF9
Name:	(2~{R})-1-[4,4-bis(fluoranyl)cyclohexyl]carbonyl-4,4-bis(fluoranyl)-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]pyrrolidine-2-carboxamide
Formula:	C28 H32 F4 N4 O4
SMILES:	O[CH]([CH](Cc1ccccc1)NC(=O)[CH]2CC(F)(F)CN2C(=O)C3CCC(F)(F)CC3)C(=O)NCc4ccccn4
InChi:	InChI=1S/C28H32F4N4O4/c29-27(30)11-9-19(10-12-27)26(40)36-17-28(31,32)15-22(36)24(38)35-21(14-18-6-2-1-3-7-18)23(37)25(39)34-16-20-8-4-5-13-33-20/h1-8,13,19,21-23,37H,9-12,14-17H2,(H,34,39)(H,35,38)/t21-,22-,23+/m1/s1
Definition date:	2023-01-31
Last modified:	2024-09-27
Release date:	2023-08-16
Identifier:	(2~{R})-1-[4,4-bis(fluoranyl)cyclohexyl]carbonyl-4,4-bis(fluoranyl)-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]pyrrolidine-2-carboxamide

Y0M

Y0M
Name:	8-[fluoro(dihydroxy)-lambda~4~-sulfanyl]-N-(2-methoxypyridin-3-yl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide
Formula:	C14 H13 F N2 O7 S2
SMILES:	COc1ncccc1NS(=O)(=O)c1ccc(c2OCCOc12)S(F)(=O)=O
InChi:	InChI=1S/C14H13FN2O7S2/c1-22-14-9(3-2-6-16-14)17-26(20,21)11-5-4-10(25(15,18)19)12-13(11)24-8-7-23-12/h2-6,17H,7-8H2,1H3
Definition date:	2022-12-20
Last modified:	2024-09-27
Release date:	2023-12-06
Identifier:	8-[(2-methoxypyridin-3-yl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonyl fluoride

AO0

AO0
Name:	1-[3-(diphenoxyphosphorylamino)phenyl]ethanone
Formula:	C20 H18 N O4 P
SMILES:	CC(=O)c1cccc(N[P](=O)(Oc2ccccc2)Oc3ccccc3)c1
InChi:	InChI=1S/C20H18NO4P/c1-16(22)17-9-8-10-18(15-17)21-26(23,24-19-11-4-2-5-12-19)25-20-13-6-3-7-14-20/h2-15H,1H3,(H,21,23)
Definition date:	2023-05-16
Last modified:	2024-09-27
Release date:	2024-05-15
Identifier:	1-[3-(diphenoxyphosphorylamino)phenyl]ethanone

SWG

SWG
Name:	2-[(4Z)-2-[(1R)-1-amino-2-hydroxy-ethyl]-4-(1H-indol-3-ylmethylidene)-5-oxo-imidazol-1-yl]ethanoic acid
Formula:	C16 H16 N4 O4
SMILES:	N[CH](CO)C1=NC(=Cc2c[nH]c3ccccc23)C(=O)N1CC(O)=O
InChi:	InChI=1S/C16H16N4O4/c17-11(8-21)15-19-13(16(24)20(15)7-14(22)23)5-9-6-18-12-4-2-1-3-10(9)12/h1-6,11,18,21H,7-8,17H2,(H,22,23)/b13-5-/t11-/m0/s1
Definition date:	2011-03-25
Last modified:	2024-09-27
Identifier:	2-[(4Z)-2-[(1R)-1-amino-2-hydroxy-ethyl]-4-(1H-indol-3-ylmethylidene)-5-oxo-imidazol-1-yl]ethanoic acid

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