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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

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

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

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

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

KHR

KHR
Name:	3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-2,5-dimethyl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine
Formula:	C21 H20 F N5 O4 S
SMILES:	COc1ccc(cc1O[S](F)(=O)=O)c2c(C)nn3c(NCc4ccncc4)cc(C)nc23
InChi:	InChI=1S/C21H20FN5O4S/c1-13-10-19(24-12-15-6-8-23-9-7-15)27-21(25-13)20(14(2)26-27)16-4-5-17(30-3)18(11-16)31-32(22,28)29/h4-11,24H,12H2,1-3H3
Definition date:	2023-08-14
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-2,5-dimethyl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine

KI7

KI7
Name:	3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine
Formula:	C22 H20 F2 N4 O7 S2
SMILES:	COc1ccc(cc1O[S](F)(=O)=O)c2c(C)nn3c(NCc4ccc(O[S](F)(=O)=O)cc4)cc(C)nc23
InChi:	InChI=1S/C22H20F2N4O7S2/c1-13-10-20(25-12-15-4-7-17(8-5-15)34-36(23,29)30)28-22(26-13)21(14(2)27-28)16-6-9-18(33-3)19(11-16)35-37(24,31)32/h4-11,25H,12H2,1-3H3
Definition date:	2023-08-14
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine

KIH

KIH
Name:	3-(3,4-dimethoxyphenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine
Formula:	C23 H23 F N4 O5 S
SMILES:	COc1ccc(cc1OC)c2c(C)nn3c(NCc4ccc(O[S](F)(=O)=O)cc4)cc(C)nc23
InChi:	InChI=1S/C23H23FN4O5S/c1-14-11-21(25-13-16-5-8-18(9-6-16)33-34(24,29)30)28-23(26-14)22(15(2)27-28)17-7-10-19(31-3)20(12-17)32-4/h5-12,25H,13H2,1-4H3
Definition date:	2023-08-14
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	3-(3,4-dimethoxyphenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine

N7C

N7C
Name:	~{N}-(1-methylbenzimidazol-4-yl)prop-2-enamide
Formula:	C11 H11 N3 O
SMILES:	Cn1cnc2c(NC(=O)C=C)cccc12
InChi:	InChI=1S/C11H11N3O/c1-3-10(15)13-8-5-4-6-9-11(8)12-7-14(9)2/h3-7H,1H2,2H3,(H,13,15)
Definition date:	2023-01-11
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	~{N}-(1-methylbenzimidazol-4-yl)prop-2-enamide

N86

N86
Name:	~{N}-quinolin-7-ylprop-2-enamide
Formula:	C12 H10 N2 O
SMILES:	C=CC(=O)Nc1ccc2cccnc2c1
InChi:	InChI=1S/C12H10N2O/c1-2-12(15)14-10-6-5-9-4-3-7-13-11(9)8-10/h2-8H,1H2,(H,14,15)
Definition date:	2023-01-11
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	~{N}-quinolin-7-ylprop-2-enamide

N8O

N8O
Name:	~{N}-[7-(dimethylamino)-2-methyl-pyrazolo[1,5-a]pyrimidin-5-yl]prop-2-enamide
Formula:	C12 H15 N5 O
SMILES:	CN(C)c1cc(NC(=O)C=C)nc2cc(C)nn12
InChi:	InChI=1S/C12H15N5O/c1-5-11(18)14-9-7-12(16(3)4)17-10(13-9)6-8(2)15-17/h5-7H,1H2,2-4H3,(H,13,14,18)
Definition date:	2023-01-11
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	~{N}-[7-(dimethylamino)-2-methyl-pyrazolo[1,5-a]pyrimidin-5-yl]prop-2-enamide

N99

N99
Name:	~{N}-pyrazolo[1,5-a]pyridin-2-ylprop-2-enamide
Formula:	C10 H9 N3 O
SMILES:	C=CC(=O)Nc1cc2ccccn2n1
InChi:	InChI=1S/C10H9N3O/c1-2-10(14)11-9-7-8-5-3-4-6-13(8)12-9/h2-7H,1H2,(H,11,12,14)
Definition date:	2023-01-11
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	~{N}-pyrazolo[1,5-a]pyridin-2-ylprop-2-enamide

N9L

N9L
Name:	~{N}-(4-phenylpyridin-2-yl)prop-2-enamide
Formula:	C14 H12 N2 O
SMILES:	C=CC(=O)Nc1cc(ccn1)c2ccccc2
InChi:	InChI=1S/C14H12N2O/c1-2-14(17)16-13-10-12(8-9-15-13)11-6-4-3-5-7-11/h2-10H,1H2,(H,15,16,17)
Definition date:	2023-01-11
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	~{N}-(4-phenylpyridin-2-yl)prop-2-enamide

N9R

N9R
Name:	~{N}-[6-(1-methylindol-3-yl)pyrimidin-4-yl]prop-2-enamide
Formula:	C16 H14 N4 O
SMILES:	Cn1cc(c2cc(NC(=O)C=C)ncn2)c3ccccc13
InChi:	InChI=1S/C16H14N4O/c1-3-16(21)19-15-8-13(17-10-18-15)12-9-20(2)14-7-5-4-6-11(12)14/h3-10H,1H2,2H3,(H,17,18,19,21)
Definition date:	2023-01-11
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	~{N}-[6-(1-methylindol-3-yl)pyrimidin-4-yl]prop-2-enamide

L4F

L4F
Name:	2-[4-[[(2~{S})-1-oxidanylidene-3-phenyl-1-[[(3~{S})-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]carbamoyl]piperazin-1-yl]ethyl 4-carbamimidamidobenzoate
Formula:	C41 H49 N7 O6 S
SMILES:	NC(=N)Nc1ccc(cc1)C(=O)OCCN2CCN(CC2)C(=O)N[CH](Cc3ccccc3)C(=O)N[CH](CCc4ccccc4)CC[S](=O)(=O)c5ccccc5
InChi:	InChI=1S/C41H49N7O6S/c42-40(43)45-34-20-17-33(18-21-34)39(50)54-28-27-47-23-25-48(26-24-47)41(51)46-37(30-32-12-6-2-7-13-32)38(49)44-35(19-16-31-10-4-1-5-11-31)22-29-55(52,53)36-14-8-3-9-15-36/h1-15,17-18,20-21,35,37H,16,19,22-30H2,(H,44,49)(H,46,51)(H4,42,43,45)/t35-,37-/m0/s1
Definition date:	2022-11-10
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	2-[4-[[(2~{S})-1-oxidanylidene-3-phenyl-1-[[(3~{S})-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]carbamoyl]piperazin-1-yl]ethyl 4-carbamimidamidobenzoate

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

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

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

F3Y

F3Y
Name:	~{N}-[3-[(3-pentoxyphenyl)amino]phenyl]propanamide
Formula:	C20 H26 N2 O2
SMILES:	CCCCCOc1cccc(Nc2cccc(NC(=O)CC)c2)c1
InChi:	InChI=1S/C20H26N2O2/c1-3-5-6-13-24-19-12-8-11-18(15-19)21-16-9-7-10-17(14-16)22-20(23)4-2/h7-12,14-15,21H,3-6,13H2,1-2H3,(H,22,23)
Definition date:	2023-07-18
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	~{N}-[3-[(3-pentoxyphenyl)amino]phenyl]propanamide

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

B3F

B3F
Name:	~{N}-[2-[(3-pentoxyphenyl)amino]phenyl]propanamide
Formula:	C20 H26 N2 O2
SMILES:	CCCCCOc1cccc(Nc2ccccc2NC(=O)CC)c1
InChi:	InChI=1S/C20H26N2O2/c1-3-5-8-14-24-17-11-9-10-16(15-17)21-18-12-6-7-13-19(18)22-20(23)4-2/h6-7,9-13,15,21H,3-5,8,14H2,1-2H3,(H,22,23)
Definition date:	2023-07-17
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	~{N}-[2-[(3-pentoxyphenyl)amino]phenyl]propanamide

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

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

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