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XN5

XN5
Name:	5-fluoro-2-({[(3M)-3-(1,2-thiazol-3-yl)pyridin-2-yl]amino}methyl)phenol
Formula:	C15 H12 F N3 O S
SMILES:	Fc1ccc(CNc2ncccc2c2ccsn2)c(O)c1
InChi:	InChI=1S/C15H12FN3OS/c16-11-4-3-10(14(20)8-11)9-18-15-12(2-1-6-17-15)13-5-7-21-19-13/h1-8,20H,9H2,(H,17,18)
Definition date:	2022-11-29
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	5-fluoro-2-({[(3M)-3-(1,2-thiazol-3-yl)pyridin-2-yl]amino}methyl)phenol

XN9

XN9
Name:	5-fluoro-2-({[(3M)-3-(4H-1,2,4-triazol-3-yl)pyridin-2-yl]amino}methyl)phenol
Formula:	C14 H12 F N5 O
SMILES:	Fc1ccc(CNc2ncccc2c2nnc[NH]2)c(O)c1
InChi:	InChI=1S/C14H12FN5O/c15-10-4-3-9(12(21)6-10)7-17-13-11(2-1-5-16-13)14-18-8-19-20-14/h1-6,8,21H,7H2,(H,16,17)(H,18,19,20)
Definition date:	2022-11-29
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	5-fluoro-2-({[(3M)-3-(4H-1,2,4-triazol-3-yl)pyridin-2-yl]amino}methyl)phenol

XNK

XNK
Name:	5-fluoro-2-({[(3M)-3-(1,2,4-oxadiazol-3-yl)pyridin-2-yl]amino}methyl)phenol
Formula:	C14 H11 F N4 O2
SMILES:	Fc1ccc(CNc2ncccc2c2ncon2)c(O)c1
InChi:	InChI=1S/C14H11FN4O2/c15-10-4-3-9(12(20)6-10)7-17-13-11(2-1-5-16-13)14-18-8-21-19-14/h1-6,8,20H,7H2,(H,16,17)
Definition date:	2022-11-29
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	5-fluoro-2-({[(3M)-3-(1,2,4-oxadiazol-3-yl)pyridin-2-yl]amino}methyl)phenol

J7D

J7D
Name:	1-deoxy-1-[formyl(hydroxy)amino]-5-O-phosphono-D-ribitol
Formula:	C6 H14 N O9 P
SMILES:	OP(OCC(O)C(C(O)CN(O)C=O)O)(=O)O
InChi:	InChI=1S/C6H14NO9P/c8-3-7(12)1-4(9)6(11)5(10)2-16-17(13,14)15/h3-6,9-12H,1-2H2,(H2,13,14,15)/t4-,5+,6-/m0/s1
Definition date:	2018-08-20
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	1-deoxy-1-[formyl(hydroxy)amino]-5-O-phosphono-D-ribitol

XOW

XOW
Name:	5-fluoro-2-({[(3M)-3-(1H-imidazol-2-yl)pyridin-2-yl]amino}methyl)phenol
Formula:	C15 H13 F N4 O
SMILES:	Fc1ccc(CNc2ncccc2c2ncc[NH]2)c(O)c1
InChi:	InChI=1S/C15H13FN4O/c16-11-4-3-10(13(21)8-11)9-20-15-12(2-1-5-17-15)14-18-6-7-19-14/h1-8,21H,9H2,(H,17,20)(H,18,19)
Definition date:	2022-12-03
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	5-fluoro-2-({[(3M)-3-(1H-imidazol-2-yl)pyridin-2-yl]amino}methyl)phenol

V1O

V1O
Name:	5-[[4-(2-bromoethyl)-3,5-dimethoxy-phenyl]diazenyl]-2-methoxy-phenol
Formula:	C17 H19 Br N2 O4
SMILES:	COc1ccc(cc1O)N=Nc2cc(OC)c(CCBr)c(OC)c2
InChi:	InChI=1S/C17H19BrN2O4/c1-22-15-5-4-11(8-14(15)21)19-20-12-9-16(23-2)13(6-7-18)17(10-12)24-3/h4-5,8-10,21H,6-7H2,1-3H3
Definition date:	2023-02-20
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	5-[[4-(2-bromoethyl)-3,5-dimethoxy-phenyl]diazenyl]-2-methoxy-phenol

YOT

YOT
Name:	(3S)-3-{5-[(1,2-benzoxazol-3-yl)amino]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}piperidine-2,6-dione
Formula:	C20 H16 N4 O4
SMILES:	O=C1NC(=O)CCC1N1Cc2cc(ccc2C1=O)Nc1noc2ccccc21
InChi:	InChI=1S/C20H16N4O4/c25-17-8-7-15(19(26)22-17)24-10-11-9-12(5-6-13(11)20(24)27)21-18-14-3-1-2-4-16(14)28-23-18/h1-6,9,15H,7-8,10H2,(H,21,23)(H,22,25,26)/t15-/m0/s1
Definition date:	2023-02-15
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	(3S)-3-{5-[(1,2-benzoxazol-3-yl)amino]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}piperidine-2,6-dione

XB2

XB2
Name:	6-[[(1~{S})-1-phenylethyl]amino]-3-propan-2-yl-1~{H}-pyrimidine-2,4-dione
Formula:	C15 H19 N3 O2
SMILES:	CC(C)N1C(=O)NC(=CC1=O)N[CH](C)c2ccccc2
InChi:	InChI=1S/C15H19N3O2/c1-10(2)18-14(19)9-13(17-15(18)20)16-11(3)12-7-5-4-6-8-12/h4-11,16H,1-3H3,(H,17,20)/t11-/m0/s1
Definition date:	2023-10-26
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	6-[[(1~{S})-1-phenylethyl]amino]-3-propan-2-yl-1~{H}-pyrimidine-2,4-dione

VIZ

VIZ
Name:	2-[(2~{Z})-2-[2-(naphthalen-2-ylmethylsulfonyl)ethanoylimino]-3-oxidanyl-1,3-thiazol-4-yl]ethanoic acid
Formula:	C18 H16 N2 O6 S2
SMILES:	ON1C(=CSC1=NC(=O)C[S](=O)(=O)Cc2ccc3ccccc3c2)CC(O)=O
InChi:	InChI=1S/C18H16N2O6S2/c21-16(19-18-20(24)15(9-27-18)8-17(22)23)11-28(25,26)10-12-5-6-13-3-1-2-4-14(13)7-12/h1-7,9,24H,8,10-11H2,(H,22,23)/b19-18-
Definition date:	2023-07-27
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	2-[(2~{Z})-2-[2-(naphthalen-2-ylmethylsulfonyl)ethanoylimino]-3-oxidanyl-1,3-thiazol-4-yl]ethanoic acid

VJF

VJF
Name:	2-[(2~{Z})-3-oxidanyl-2-[3-(phenylsulfonylamino)propanoylimino]-1,3-thiazol-4-yl]ethanoic acid
Formula:	C14 H15 N3 O6 S2
SMILES:	ON1C(=CSC1=NC(=O)CCN[S](=O)(=O)c2ccccc2)CC(O)=O
InChi:	InChI=1S/C14H15N3O6S2/c18-12(16-14-17(21)10(9-24-14)8-13(19)20)6-7-15-25(22,23)11-4-2-1-3-5-11/h1-5,9,15,21H,6-8H2,(H,19,20)/b16-14-
Definition date:	2023-07-27
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	2-[(2~{Z})-3-oxidanyl-2-[3-(phenylsulfonylamino)propanoylimino]-1,3-thiazol-4-yl]ethanoic acid

XSE

XSE
Name:	(6-{[(4P)-4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino}pyridin-3-yl)(piperazin-1-yl)methanone
Formula:	C21 H18 F N7 O S
SMILES:	O=C(N1CCNCC1)c1ccc(nc1)Nc1ncc(F)c(n1)c1cc2ncsc2cc1
InChi:	InChI=1S/C21H18FN7OS/c22-15-11-25-21(28-19(15)13-1-3-17-16(9-13)26-12-31-17)27-18-4-2-14(10-24-18)20(30)29-7-5-23-6-8-29/h1-4,9-12,23H,5-8H2,(H,24,25,27,28)
Definition date:	2022-12-06
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	(6-{[(4P)-4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino}pyridin-3-yl)(piperazin-1-yl)methanone

VK6

VK6
Name:	2-[(2~{Z})-3-oxidanyl-2-[(3~{R})-1-(phenylsulfonyl)pyrrolidin-3-yl]carbonylimino-1,3-thiazol-4-yl]ethanoic acid
Formula:	C16 H17 N3 O6 S2
SMILES:	ON1C(=CSC1=NC(=O)[CH]2CCN(C2)[S](=O)(=O)c3ccccc3)CC(O)=O
InChi:	InChI=1S/C16H17N3O6S2/c20-14(21)8-12-10-26-16(19(12)23)17-15(22)11-6-7-18(9-11)27(24,25)13-4-2-1-3-5-13/h1-5,10-11,23H,6-9H2,(H,20,21)/b17-16-/t11-/m1/s1
Definition date:	2023-07-27
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	2-[(2~{Z})-3-oxidanyl-2-[(3~{R})-1-(phenylsulfonyl)pyrrolidin-3-yl]carbonylimino-1,3-thiazol-4-yl]ethanoic acid

YAE

YAE
Name:	(E)-S-ethyl-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-homocysteine
Formula:	C14 H21 N2 O7 P S
SMILES:	Oc1c(/C=N/C(CCSCC)C(=O)O)c(cnc1C)COP(=O)(O)O
InChi:	InChI=1S/C14H21N2O7PS/c1-3-25-5-4-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6-7,12,17H,3-5,8H2,1-2H3,(H,18,19)(H2,20,21,22)
Definition date:	2023-11-29
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	(E)-S-ethyl-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-homocysteine

YAR

YAR
Name:	(2E)-4-(ethylsulfanyl)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}butanoic acid
Formula:	C14 H21 N2 O7 P S
SMILES:	O=C(O)C(CCSCC)=NC=C1/C(O)=C(C)NC=C1COP(=O)(O)O
InChi:	InChI=1S/C14H21N2O7PS/c1-3-25-5-4-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6-7,15,17H,3-5,8H2,1-2H3,(H,18,19)(H2,20,21,22)/b11-7-,16-12+
Definition date:	2023-11-29
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	(2E)-4-(ethylsulfanyl)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}butanoic acid

XDF

XDF
Name:	6,8-dimethoxy-2-methylquinolin-4-amine
Formula:	C12 H14 N2 O2
SMILES:	COc1cc(cc2c(N)cc(C)nc12)OC
InChi:	InChI=1S/C12H14N2O2/c1-7-4-10(13)9-5-8(15-2)6-11(16-3)12(9)14-7/h4-6H,1-3H3,(H2,13,14)
Definition date:	2022-11-11
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	6,8-dimethoxy-2-methylquinolin-4-amine

W2T

W2T
Name:	(3Z)-3-{[4-(2-chloroacetamido)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene}-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide
Formula:	C26 H24 Cl F N4 O3
SMILES:	Fc1ccc(cc1)C(C)NC(=O)c1cc2c(cc1)NC(=O)C/2=C/c1[NH]c(C)c(NC(=O)CCl)c1C
InChi:	InChI=1S/C26H24ClFN4O3/c1-13-22(29-15(3)24(13)32-23(33)12-27)11-20-19-10-17(6-9-21(19)31-26(20)35)25(34)30-14(2)16-4-7-18(28)8-5-16/h4-11,14,29H,12H2,1-3H3,(H,30,34)(H,31,35)(H,32,33)/b20-11-/t14-/m1/s1
Definition date:	2023-09-22
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	(3Z)-3-{[4-(2-chloroacetamido)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene}-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide

LWX

LWX
Name:	6-(2-bromophenyl)-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[[(2S)-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
Formula:	C30 H33 Br N6 O2
SMILES:	CN1CCN(CC1)c2ccc(Nc3ncc4C=C(C(=O)N(C[CH]5CCCO5)c4n3)c6ccccc6Br)cc2C
InChi:	InChI=1S/C30H33BrN6O2/c1-20-16-22(9-10-27(20)36-13-11-35(2)12-14-36)33-30-32-18-21-17-25(24-7-3-4-8-26(24)31)29(38)37(28(21)34-30)19-23-6-5-15-39-23/h3-4,7-10,16-18,23H,5-6,11-15,19H2,1-2H3,(H,32,33,34)/t23-/m0/s1
Definition date:	2022-12-16
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	6-(2-bromophenyl)-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[[(2~{S})-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one

MWF

MWF
Name:	(2R)-2-[[2-[(4S)-4-[bis(fluoranyl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
Formula:	C18 H19 F2 N5 O4
SMILES:	C[CH](Nc1ccc2c(OCCn3cc(nc23)N4[CH](COC4=O)C(F)F)c1)C(N)=O
InChi:	InChI=1S/C18H19F2N5O4/c1-9(16(21)26)22-10-2-3-11-13(6-10)28-5-4-24-7-14(23-17(11)24)25-12(15(19)20)8-29-18(25)27/h2-3,6-7,9,12,15,22H,4-5,8H2,1H3,(H2,21,26)/t9-,12+/m1/s1
Synonyms:	Inavolisib
Definition date:	2022-08-08
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	(2~{R})-2-[[2-[(4~{S})-4-[bis(fluoranyl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide

O7I

O7I
Name:	(4M)-2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid
Formula:	C22 H22 N2 O3
SMILES:	O=C(O)c1ccc(cc1C1CCCC1)c1ncnc2cc(ccc21)OCC
InChi:	InChI=1S/C22H22N2O3/c1-2-27-16-8-10-18-20(12-16)23-13-24-21(18)15-7-9-17(22(25)26)19(11-15)14-5-3-4-6-14/h7-14H,2-6H2,1H3,(H,25,26)
Definition date:	2023-08-17
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	(4M)-2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid

I2G

I2G
Name:	(2~{E},4~{E},6~{S})-4,6-dimethyldeca-2,4-dienoic acid
Formula:	C12 H20 O2
SMILES:	CCCC[CH](C)C=C(C)C=CC(O)=O
InChi:	InChI=1S/C12H20O2/c1-4-5-6-10(2)9-11(3)7-8-12(13)14/h7-10H,4-6H2,1-3H3,(H,13,14)/b8-7+,11-9+/t10-/m0/s1
Definition date:	2022-05-31
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	(2~{E},4~{E},6~{S})-4,6-dimethyldeca-2,4-dienoic acid

I5L

I5L
Name:	(2~{Z},4~{Z})-2-methyl-5-(8-oxidanyldibenzofuran-4-yl)penta-2,4-dienal
Formula:	C18 H14 O3
SMILES:	CC(C=O)=CC=Cc1cccc2c1oc3ccc(O)cc23
InChi:	InChI=1S/C18H14O3/c1-12(11-19)4-2-5-13-6-3-7-15-16-10-14(20)8-9-17(16)21-18(13)15/h2-11,20H,1H3/b5-2-,12-4-
Definition date:	2022-06-10
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	(2~{Z},4~{Z})-2-methyl-5-(8-oxidanyldibenzofuran-4-yl)penta-2,4-dienal

7TG

7TG
Name:	[(1S,3S,6S,7S,8R,9S)-6-[(4-methoxyphenyl)methyl]-3-(methylamino)-7-oxidanyl-5-azatricyclo[6.3.1.0^1,5]dodecan-9-yl] dihydrogen phosphate
Formula:	C20 H31 N2 O6 P
SMILES:	CN[CH]1CN2[CH](Cc3ccc(OC)cc3)[CH](O)[CH]4C[C]2(CC[CH]4O[P](O)(O)=O)C1
InChi:	InChI=1S/C20H31N2O6P/c1-21-14-10-20-8-7-18(28-29(24,25)26)16(11-20)19(23)17(22(20)12-14)9-13-3-5-15(27-2)6-4-13/h3-6,14,16-19,21,23H,7-12H2,1-2H3,(H2,24,25,26)/t14-,16-,17-,18-,19-,20+/m0/s1
Definition date:	2021-10-25
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	[(1~{S},3~{S},6~{S},7~{S},8~{R},9~{S})-6-[(4-methoxyphenyl)methyl]-3-(methylamino)-7-oxidanyl-5-azatricyclo[6.3.1.0^{1,5}]dodecan-9-yl] dihydrogen phosphate

9NY

9NY
Name:	Hexacosanoyl-CoA
Formula:	C47 H86 N7 O17 P3 S
SMILES:	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
InChi:	InChI=1S/C47H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h34-36,40-42,46,57-58H,4-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/t36-,40-,41-,42+,46-/m1/s1
Synonyms:	C26:0 Coenzyme A
Definition date:	2023-04-14
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] hexacosanethioate

ZXN

ZXN
Name:	[6-methyl-5-oxidanyl-4-[(2-phenylhydrazinyl)methyl]pyridin-3-yl]methyl dihydrogen phosphate
Formula:	C14 H16 N3 O5 P
SMILES:	Cc1ncc(CO[P](O)(O)=O)c(C=NNc2ccccc2)c1O
InChi:	InChI=1S/C14H16N3O5P/c1-10-14(18)13(8-16-17-12-5-3-2-4-6-12)11(7-15-10)9-22-23(19,20)21/h2-8,17-18H,9H2,1H3,(H2,19,20,21)/b16-8+
Definition date:	2023-07-10
Last modified:	2023-12-06
Release date:	2023-10-25
Identifier:	[6-methyl-5-oxidanyl-4-[(~{E})-(phenylhydrazinylidene)methyl]pyridin-3-yl]methyl dihydrogen phosphate

X18

X18
Name:	N-[(1S)-1-(5-bromopyridin-2-yl)ethyl]-3-[(2R)-3,3-dimethylbutan-2-yl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide
Formula:	C21 H25 Br N4 O2
SMILES:	Brc1ccc(nc1)C(C)NC(=O)c1ccc2NC(=O)N(c2c1)C(C)C(C)(C)C
InChi:	InChI=1S/C21H25BrN4O2/c1-12(16-9-7-15(22)11-23-16)24-19(27)14-6-8-17-18(10-14)26(20(28)25-17)13(2)21(3,4)5/h6-13H,1-5H3,(H,24,27)(H,25,28)/t12-,13+/m0/s1
Definition date:	2023-05-30
Last modified:	2023-12-01
Release date:	2023-12-06
Identifier:	N-[(1S)-1-(5-bromopyridin-2-yl)ethyl]-3-[(2R)-3,3-dimethylbutan-2-yl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

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