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VUK

VUK
Name:	[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3,3a-bis(oxidanyl)-2-oxidanylidene-4-[4-[4-[(E)-phenyldiazenyl]phenyl]butanoyloxy]-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
Formula:	C46 H58 N2 O12
SMILES:	CCCCCCCC(=O)O[CH]1[CH](OC(=O)C(C)=CC)C(=C2[CH]3OC(=O)[C](C)(O)[C]3(O)[CH](C[C](C)(OC(C)=O)[CH]12)OC(=O)CCCc4ccc(cc4)N=Nc5ccccc5)C
InChi:	InChI=1S/C46H58N2O12/c1-8-10-11-12-16-21-36(51)57-40-38-37(29(4)39(40)58-42(52)28(3)9-2)41-46(55,45(7,54)43(53)59-41)34(27-44(38,6)60-30(5)49)56-35(50)22-17-18-31-23-25-33(26-24-31)48-47-32-19-14-13-15-20-32/h9,13-15,19-20,23-26,34,38-41,54-55H,8,10-12,16-18,21-22,27H2,1-7H3/b28-9-,48-47+/t34-,38+,39-,40-,41-,44-,45+,46+/m0/s1
Synonyms:	photoswitch-thapsigargin derivative AzTG-4
Definition date:	2023-04-05
Last modified:	2023-06-16
Release date:	2023-06-21
Identifier:	[(3~{S},3~{a}~{R},4~{S},6~{S},6~{a}~{R},7~{S},8~{S},9~{b}~{S})-6-acetyloxy-3,6,9-trimethyl-8-[(~{Z})-2-methylbut-2-enoyl]oxy-3,3~{a}-bis(oxidanyl)-2-oxidanylidene-4-[4-[4-[(~{E})-phenyldiazenyl]phenyl]butanoyloxy]-4,5,6~{a},7,8,9~{b}-hexahydroazuleno[4,5-b]furan-7-yl] octanoate

VI6

VI6
Name:	1-[1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-6-yl]-4-[(4-fluoranylphenoxy)methyl]-1,2,3-triazole
Formula:	C16 H14 B F N3 O4
SMILES:	O[B]1(O)OCc2ccc(cc12)n3cc(COc4ccc(F)cc4)nn3
InChi:	InChI=1S/C16H14BFN3O4/c18-12-2-5-15(6-3-12)24-10-13-8-21(20-19-13)14-4-1-11-9-25-17(22,23)16(11)7-14/h1-8,22-23H,9-10H2
Definition date:	2023-03-08
Last modified:	2023-06-16
Release date:	2023-06-21
Identifier:	1-[1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-6-yl]-4-[(4-fluoranylphenoxy)methyl]-1,2,3-triazole

ZTC

ZTC
Name:	(2S)-amino(3,5-dimethoxyphenyl)acetic acid
Formula:	C10 H13 N O4
SMILES:	COc1cc(cc(OC)c1)C(N)C(=O)O
InChi:	InChI=1S/C10H13NO4/c1-14-7-3-6(9(11)10(12)13)4-8(5-7)15-2/h3-5,9H,11H2,1-2H3,(H,12,13)/t9-/m0/s1
Definition date:	2023-03-30
Last modified:	2023-06-16
Release date:	2023-06-21
Identifier:	(2S)-amino(3,5-dimethoxyphenyl)acetic acid

WXL

WXL
Name:	[(~{Z})-4-[2-azanyl-7-[(5-chloranyl-1~{H}-indol-2-yl)methyl]-6-oxidanylidene-1~{H}-purin-9-yl]but-2-enyl]phosphonic acid
Formula:	C18 H19 Cl N6 O4 P
SMILES:	O=P(O)(O)CC=C/C[n+]1cn(Cc2cc3cc(Cl)ccc3[NH]2)c2C(=O)NC(N)=Nc21
InChi:	InChI=1S/C18H18ClN6O4P/c19-12-3-4-14-11(7-12)8-13(21-14)9-25-10-24(5-1-2-6-30(27,28)29)16-15(25)17(26)23-18(20)22-16/h1-4,7-8,10,21H,5-6,9H2,(H4-,20,22,23,26,27,28,29)/p+1/b2-1-
Definition date:	2023-05-22
Last modified:	2023-06-16
Release date:	2023-06-21
Identifier:	2-amino-7-[(5-chloro-1H-indol-2-yl)methyl]-6-oxo-9-[(2Z)-4-phosphonobut-2-en-1-yl]-6,7-dihydro-1H-purin-9-ium

YSI

YSI
Name:	(3R)-3-cyclopentyl-3-[(4M)-4-{5-methyl-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-1H-pyrazol-1-yl]propanenitrile
Formula:	C20 H24 N8
SMILES:	Cn1cc(cn1)Nc1ncc(C)c(n1)c1cn(nc1)C(CC#N)C1CCCC1
InChi:	InChI=1S/C20H24N8/c1-14-9-22-20(25-17-11-23-27(2)13-17)26-19(14)16-10-24-28(12-16)18(7-8-21)15-5-3-4-6-15/h9-13,15,18H,3-7H2,1-2H3,(H,22,25,26)/t18-/m1/s1
Definition date:	2023-02-17
Last modified:	2023-06-16
Release date:	2023-06-21
Identifier:	(3R)-3-cyclopentyl-3-[(4M)-4-{5-methyl-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-1H-pyrazol-1-yl]propanenitrile

YCK

YCK
Name:	N-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]-L-leucinamide
Formula:	C17 H35 N4 O8 P
SMILES:	O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)C(N)CC(C)C
InChi:	InChI=1S/C17H35N4O8P/c1-11(2)9-12(18)15(24)21-8-7-19-13(22)5-6-20-16(25)14(23)17(3,4)10-29-30(26,27)28/h11-12,14,23H,5-10,18H2,1-4H3,(H,19,22)(H,20,25)(H,21,24)(H2,26,27,28)/t12-,14-/m0/s1
Definition date:	2023-01-24
Last modified:	2023-06-16
Release date:	2023-06-21
Identifier:	N-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]-L-leucinamide

YT0

YT0
Name:	[1-{5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl}-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile
Formula:	C19 H26 N8 S
SMILES:	Cc1cc(Nc2ncc(C)c(n2)N2CC(CC#N)(C2)N2CCN(C)CC2)sn1
InChi:	InChI=1S/C19H26N8S/c1-14-11-21-18(22-16-10-15(2)24-28-16)23-17(14)26-12-19(13-26,4-5-20)27-8-6-25(3)7-9-27/h10-11H,4,6-9,12-13H2,1-3H3,(H,21,22,23)
Definition date:	2023-02-20
Last modified:	2023-06-16
Release date:	2023-06-21
Identifier:	[1-{5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl}-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile

YCT

YCT
Name:	2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl L-leucinate
Formula:	C17 H34 N3 O9 P
SMILES:	O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCOC(=O)C(N)CC(C)C
InChi:	InChI=1S/C17H34N3O9P/c1-11(2)9-12(18)16(24)28-8-7-19-13(21)5-6-20-15(23)14(22)17(3,4)10-29-30(25,26)27/h11-12,14,22H,5-10,18H2,1-4H3,(H,19,21)(H,20,23)(H2,25,26,27)/t12-,14-/m0/s1
Definition date:	2023-01-24
Last modified:	2023-06-16
Release date:	2023-06-21
Identifier:	2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl L-leucinate

YT8

YT8
Name:	3-cyclopropyl-1-{5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl}azetidin-3-ol
Formula:	C15 H19 N5 O S
SMILES:	Cc1cc(Nc2ncc(C)c(n2)N2CC(O)(C2)C2CC2)sn1
InChi:	InChI=1S/C15H19N5OS/c1-9-6-16-14(17-12-5-10(2)19-22-12)18-13(9)20-7-15(21,8-20)11-3-4-11/h5-6,11,21H,3-4,7-8H2,1-2H3,(H,16,17,18)
Definition date:	2023-02-21
Last modified:	2023-06-16
Release date:	2023-06-21
Identifier:	3-cyclopropyl-1-{5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl}azetidin-3-ol

USL

USL
Name:	3-carboxy-1-cyclopropyl-6-fluoro-7-(4-beta-D-glucopyranuronosyl-3,4-dihydropyrazin-1(2H)-yl)-4-oxo-1,4-dihydroquinoline
Formula:	C23 H24 F N3 O9
SMILES:	O=C(O)C1=CN(C2CC2)c2cc(c(F)cc2C1=O)N1CCN(C=C1)C1OC(C(O)C(O)C1O)C(=O)O
InChi:	InChI=1S/C23H24FN3O9/c24-13-7-11-14(27(10-1-2-10)9-12(16(11)28)22(32)33)8-15(13)25-3-5-26(6-4-25)21-19(31)17(29)18(30)20(36-21)23(34)35/h3,5,7-10,17-21,29-31H,1-2,4,6H2,(H,32,33)(H,34,35)/t17-,18-,19+,20-,21+/m0/s1
Definition date:	2022-08-24
Last modified:	2023-06-16
Release date:	2023-06-21
Identifier:	3-carboxy-1-cyclopropyl-6-fluoro-7-(4-beta-D-glucopyranuronosyl-3,4-dihydropyrazin-1(2H)-yl)-4-oxo-1,4-dihydroquinoline

KQ0

KQ0
Name:	1-(4-methoxyphenyl)-~{N}-[(3-thiophen-2-yl-1~{H}-pyrazol-4-yl)methyl]cyclopropan-1-amine
Formula:	C18 H19 N3 O S
SMILES:	COc1ccc(cc1)C2(CC2)NCc3c[nH]nc3c4sccc4
InChi:	InChI=1S/C18H19N3OS/c1-22-15-6-4-14(5-7-15)18(8-9-18)19-11-13-12-20-21-17(13)16-3-2-10-23-16/h2-7,10,12,19H,8-9,11H2,1H3,(H,20,21)
Definition date:	2022-06-01
Last modified:	2023-06-16
Release date:	2023-06-21
Identifier:	1-(4-methoxyphenyl)-~{N}-[(3-thiophen-2-yl-1~{H}-pyrazol-4-yl)methyl]cyclopropan-1-amine

WPT

WPT
Name:	3-(4-{[(3-phenoxyphenyl)methyl]amino}phenyl)propanoic acid
Formula:	C22 H21 N O3
SMILES:	O=C(O)CCc1ccc(cc1)NCc1cc(Oc2ccccc2)ccc1
InChi:	InChI=1S/C22H21NO3/c24-22(25)14-11-17-9-12-19(13-10-17)23-16-18-5-4-8-21(15-18)26-20-6-2-1-3-7-20/h1-10,12-13,15,23H,11,14,16H2,(H,24,25)
Definition date:	2022-10-11
Last modified:	2023-06-16
Release date:	2023-06-21
Identifier:	3-(4-{[(3-phenoxyphenyl)methyl]amino}phenyl)propanoic acid

M2O

M2O
Name:	[2,6-dimethoxy-4-(1,2,5-trimethyl-6-oxidanylidene-pyridin-3-yl)phenyl]methyl-dimethyl-azanium
Formula:	C19 H27 N2 O3
SMILES:	COc1cc(cc(OC)c1C[NH+](C)C)C2=C(C)N(C)C(=O)C(=C2)C
InChi:	InChI=1S/C19H26N2O3/c1-12-8-15(13(2)21(5)19(12)22)14-9-17(23-6)16(11-20(3)4)18(10-14)24-7/h8-10H,11H2,1-7H3/p+1
Definition date:	2022-07-21
Last modified:	2023-06-16
Release date:	2023-06-21
Identifier:	[2,6-dimethoxy-4-(1,2,5-trimethyl-6-oxidanylidene-pyridin-3-yl)phenyl]methyl-dimethyl-azanium

BK0

BK0
Name:	N-(3-chlorophenyl)pyridine-2-carboxamide
Formula:	C12 H9 Cl N2 O
SMILES:	Clc1cccc(NC(=O)c2ccccn2)c1
InChi:	InChI=1S/C12H9ClN2O/c13-9-4-3-5-10(8-9)15-12(16)11-6-1-2-7-14-11/h1-8H,(H,15,16)
Definition date:	2023-05-17
Last modified:	2023-06-16
Release date:	2023-06-21
Identifier:	~{N}-(3-chlorophenyl)pyridine-2-carboxamide

BQI

BQI
Name:	5-methyl-N-(4-methylpyrimidin-2-yl)-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-amine
Formula:	C12 H12 N6 S
SMILES:	Cc1sc(Nc2nccc(C)n2)nc1c3c[nH]nc3
InChi:	InChI=1S/C12H12N6S/c1-7-3-4-13-11(16-7)18-12-17-10(8(2)19-12)9-5-14-15-6-9/h3-6H,1-2H3,(H,14,15)(H,13,16,17,18)
Synonyms:	ADX88178
Definition date:	2023-05-18
Last modified:	2023-06-16
Release date:	2023-06-21
Identifier:	5-methyl-~{N}-(4-methylpyrimidin-2-yl)-4-(1~{H}-pyrazol-4-yl)-1,3-thiazol-2-amine

SW0

SW0
Name:	N-(2-fluorophenyl)-5-methyl-1,2-oxazole-3-carboxamide
Formula:	C11 H9 F N2 O2
SMILES:	Cc1cc(no1)C(=O)Nc1ccccc1F
InChi:	InChI=1S/C11H9FN2O2/c1-7-6-10(14-16-7)11(15)13-9-5-3-2-4-8(9)12/h2-6H,1H3,(H,13,15)
Definition date:	2022-07-11
Last modified:	2023-06-16
Release date:	2023-06-21
Identifier:	N-(2-fluorophenyl)-5-methyl-1,2-oxazole-3-carboxamide

SWO

SWO
Name:	6-nonylpyridine-2,4-diol
Formula:	C14 H23 N O2
SMILES:	CCCCCCCCCc1cc(O)cc(O)n1
InChi:	InChI=1S/C14H23NO2/c1-2-3-4-5-6-7-8-9-12-10-13(16)11-14(17)15-12/h10-11H,2-9H2,1H3,(H2,15,16,17)
Definition date:	2023-04-14
Last modified:	2023-06-16
Release date:	2023-06-21
Identifier:	6-nonylpyridine-2,4-diol

I6C

I6C
Name:	3-{(4S)-2-[(cyclopropanecarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}-N-{3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl}-4-methylbenzamide
Formula:	C32 H34 F3 N7 O2
SMILES:	FC(F)(F)c1cc(cc(CN2CCN(CC)CC2)c1)NC(=O)c1cc(c2ccc3nc(cn3n2)NC(=O)C2CC2)c(C)cc1
InChi:	InChI=1S/C32H34F3N7O2/c1-3-40-10-12-41(13-11-40)18-21-14-24(32(33,34)35)17-25(15-21)36-31(44)23-5-4-20(2)26(16-23)27-8-9-29-37-28(19-42(29)39-27)38-30(43)22-6-7-22/h4-5,8-9,14-17,19,22H,3,6-7,10-13,18H2,1-2H3,(H,36,44)(H,38,43)
Definition date:	2022-01-14
Last modified:	2023-06-16
Release date:	2023-06-21
Identifier:	3-{(4S)-2-[(cyclopropanecarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}-N-{3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl}-4-methylbenzamide

W9Q

W9Q
Name:	(3aR,4R,5R,6S,7R,7aR)-3-(4-chlorophenyl)-6-methyl-3a,4,5,6,7,7a-hexahydro-4,7-methano-1,2-benzoxazole-5-carboxylic acid
Formula:	C16 H16 Cl N O3
SMILES:	O=C(O)C1C2CC(C1C)C1ON=C(C21)c1ccc(Cl)cc1
InChi:	InChI=1S/C16H16ClNO3/c1-7-10-6-11(12(7)16(19)20)13-14(18-21-15(10)13)8-2-4-9(17)5-3-8/h2-5,7,10-13,15H,6H2,1H3,(H,19,20)/t7-,10+,11-,12+,13+,15+/m0/s1
Definition date:	2023-05-09
Last modified:	2023-06-09
Release date:	2023-06-14
Identifier:	(3aR,4R,5R,6S,7R,7aR)-3-(4-chlorophenyl)-6-methyl-3a,4,5,6,7,7a-hexahydro-4,7-methano-1,2-benzoxazole-5-carboxylic acid

UXR

UXR
Name:	(2S)-2-phosphonopropanoic acid
Formula:	C3 H7 O5 P
SMILES:	O=C(O)C(C)P(=O)(O)O
InChi:	InChI=1S/C3H7O5P/c1-2(3(4)5)9(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/t2-/m0/s1
Definition date:	2022-08-28
Last modified:	2023-06-09
Release date:	2023-06-14
Identifier:	(2S)-2-phosphonopropanoic acid

W9W

W9W
Name:	2-{[(4R)-4-phenyl-3,4-dihydro-2H-1lambda~4~-thiophen-5-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
Formula:	C17 H19 N O3 S
SMILES:	O=C(O)C=1CCCC=1C(=O)NC1=SCCC1c1ccccc1
InChi:	InChI=1S/C17H19NO3S/c19-15(13-7-4-8-14(13)17(20)21)18-16-12(9-10-22-16)11-5-2-1-3-6-11/h1-3,5-6,12,22H,4,7-10H2,(H,18,19)(H,20,21)/t12-/m1/s1
Definition date:	2023-05-09
Last modified:	2023-06-09
Release date:	2023-06-14
Identifier:	2-{[(4R)-4-phenyl-3,4-dihydro-2H-1lambda~4~-thiophen-5-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid

WA4

WA4
Name:	5,7-bis[(trifluoromethyl)sulfanyl]quinolin-8-ol
Formula:	C11 H5 F6 N O S2
SMILES:	FC(F)(F)Sc1cc(SC(F)(F)F)c2cccnc2c1O
InChi:	InChI=1S/C11H5F6NOS2/c12-10(13,14)20-6-4-7(21-11(15,16)17)9(19)8-5(6)2-1-3-18-8/h1-4,19H
Definition date:	2023-05-09
Last modified:	2023-06-09
Release date:	2023-06-14
Identifier:	5,7-bis[(trifluoromethyl)sulfanyl]quinolin-8-ol

WA9

WA9
Name:	(2R)-{2,3-bis[(2-chlorophenyl)methoxy]phenyl}(methoxy)acetic acid
Formula:	C23 H20 Cl2 O5
SMILES:	Clc1ccccc1COc1cccc(C(OC)C(=O)O)c1OCc1ccccc1Cl
InChi:	InChI=1S/C23H20Cl2O5/c1-28-22(23(26)27)17-9-6-12-20(29-13-15-7-2-4-10-18(15)24)21(17)30-14-16-8-3-5-11-19(16)25/h2-12,22H,13-14H2,1H3,(H,26,27)/t22-/m1/s1
Definition date:	2023-05-09
Last modified:	2023-06-09
Release date:	2023-06-14
Identifier:	(2R)-{2,3-bis[(2-chlorophenyl)methoxy]phenyl}(methoxy)acetic acid

X7I

X7I
Name:	[(2~{R},3~{S},4~{R},5~{R})-5-imidazo[2,1-f]purin-3-yl-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[2-(1~{H}-indol-3-yl)ethyl]carbamate
Formula:	C23 H23 N7 O5
SMILES:	O[CH]1[CH](O)[CH](O[CH]1COC(=O)NCCc2c[nH]c3ccccc23)n4cnc5c6nccn6cnc45
InChi:	InChI=1S/C23H23N7O5/c31-18-16(10-34-23(33)25-6-5-13-9-26-15-4-2-1-3-14(13)15)35-22(19(18)32)30-12-27-17-20-24-7-8-29(20)11-28-21(17)30/h1-4,7-9,11-12,16,18-19,22,26,31-32H,5-6,10H2,(H,25,33)/t16-,18-,19-,22-/m1/s1
Definition date:	2023-06-05
Last modified:	2023-06-09
Release date:	2023-06-14
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-imidazo[2,1-f]purin-3-yl-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[2-(1~{H}-indol-3-yl)ethyl]carbamate

UK0

UK0
Name:	(4~{a}~{R},5~{S},6~{R},8~{a}~{R})-5-[2-(furan-3-yl)ethyl]-5,6,8~{a}-trimethyl-3,4,4~{a},6,7,8-hexahydronaphthalene-1-carboxylic acid
Formula:	C20 H28 O3
SMILES:	C[CH]1CC[C]2(C)[CH](CCC=C2C(O)=O)[C]1(C)CCc3cocc3
InChi:	InChI=1S/C20H28O3/c1-14-7-10-20(3)16(18(21)22)5-4-6-17(20)19(14,2)11-8-15-9-12-23-13-15/h5,9,12-14,17H,4,6-8,10-11H2,1-3H3,(H,21,22)/t14-,17-,19+,20+/m1/s1
Definition date:	2023-06-07
Last modified:	2023-06-09
Release date:	2023-06-14
Identifier:	(4~{a}~{R},5~{S},6~{R},8~{a}~{R})-5-[2-(furan-3-yl)ethyl]-5,6,8~{a}-trimethyl-3,4,4~{a},6,7,8-hexahydronaphthalene-1-carboxylic acid

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