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YGS

YGS
Name:	(2-methylprop-2-en-1-yl)benzene
Formula:	C10 H12
SMILES:	CC(=C)Cc1ccccc1
InChi:	InChI=1S/C10H12/c1-9(2)8-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3
Definition date:	2021-03-03
Last modified:	2021-08-20
Release date:	2021-08-25
Identifier:	(2-methylprop-2-en-1-yl)benzene

V7W

V7W
Name:	(2S,4R)-2-(thiophen-2-yl)thiazolidine-4-carboxylic acid
Formula:	C8 H9 N O2 S2
SMILES:	OC(=O)[CH]1CS[CH](N1)c2sccc2
InChi:	InChI=1S/C8H9NO2S2/c10-8(11)5-4-13-7(9-5)6-2-1-3-12-6/h1-3,5,7,9H,4H2,(H,10,11)/t5-,7-/m0/s1
Definition date:	2021-04-26
Last modified:	2021-08-20
Release date:	2021-08-25
Identifier:	(2~{S},4~{R})-2-thiophen-2-yl-1,3-thiazolidine-4-carboxylic acid

ZOA

ZOA
Name:	ethyl (8R)-7-methyl-3-({[(4-sulfamoylphenyl)methyl]carbamothioyl}amino)pyrazolo[1,5-a]pyrimidine-6-carboxylate
Formula:	C18 H20 N6 O4 S2
SMILES:	NS(=O)(=O)c1ccc(cc1)CNC(=S)Nc1cnn2c(C)c(cnc12)C(=O)OCC
InChi:	InChI=1S/C18H20N6O4S2/c1-3-28-17(25)14-9-20-16-15(10-22-24(16)11(14)2)23-18(29)21-8-12-4-6-13(7-5-12)30(19,26)27/h4-7,9-10H,3,8H2,1-2H3,(H2,19,26,27)(H2,21,23,29)
Definition date:	2021-05-14
Last modified:	2021-08-20
Release date:	2021-08-25
Identifier:	ethyl (8R)-7-methyl-3-({[(4-sulfamoylphenyl)methyl]carbamothioyl}amino)pyrazolo[1,5-a]pyrimidine-6-carboxylate

QVN

QVN
Name:	3-(3-phenylpropyl)-2-oxoglutarate
Formula:	C14 H16 O5
SMILES:	OC(=O)[CH](CCCc1ccccc1)CC(=O)C(O)=O
InChi:	InChI=1S/C14H16O5/c15-12(14(18)19)9-11(13(16)17)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,16,17)(H,18,19)/t11-/m0/s1
Synonyms:	(4~{S})-2-oxidanylidene-4-(3-phenylpropyl)pentanedioic acid
Definition date:	2020-08-14
Last modified:	2021-08-20
Release date:	2021-08-25
Identifier:	(4~{S})-2-oxidanylidene-4-(3-phenylpropyl)pentanedioic acid

QVQ

QVQ
Name:	3-(carboxycarbonyl)cyclopentane-1-carboxylic acid
Formula:	C8 H10 O5
SMILES:	OC(=O)[CH]1CC[CH](C1)C(=O)C(O)=O
InChi:	InChI=1S/C8H10O5/c9-6(8(12)13)4-1-2-5(3-4)7(10)11/h4-5H,1-3H2,(H,10,11)(H,12,13)/t4-,5+/m0/s1
Synonyms:	(1~{R},3~{S})-3-(carboxycarbonyl)cyclopentane-1-carboxylic acid
Definition date:	2020-08-14
Last modified:	2021-08-20
Release date:	2021-08-25
Identifier:	(1~{R},3~{S})-3-(carboxycarbonyl)cyclopentane-1-carboxylic acid

VCV

VCV
Name:	N-(6-{5-[(azetidin-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridin-3-yl}-1-[1,1-di(pyridin-2-yl)ethyl]-1H-indol-4-yl)ethanesulfonamide
Formula:	C31 H33 N7 O3 S
SMILES:	c1(NS(CC)(=O)=O)cc(cc2c1ccn2C(c3ncccc3)(c4ccccn4)C)C5=CN(C(C(=C5)NC6CNC6)=O)C
InChi:	InChI=1S/C31H33N7O3S/c1-4-42(40,41)36-25-15-21(22-16-26(30(39)37(3)20-22)35-23-18-32-19-23)17-27-24(25)11-14-38(27)31(2,28-9-5-7-12-33-28)29-10-6-8-13-34-29/h5-17,20,23,32,35-36H,4,18-19H2,1-3H3
Definition date:	2020-07-30
Last modified:	2021-08-20
Release date:	2021-08-25
Identifier:	N-(6-{5-[(azetidin-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridin-3-yl}-1-[1,1-di(pyridin-2-yl)ethyl]-1H-indol-4-yl)ethanesulfonamide

QVT

QVT
Name:	4-ethyl-2-oxoglutarate
Formula:	C7 H10 O5
SMILES:	CC[CH](CC(=O)C(O)=O)C(O)=O
InChi:	InChI=1S/C7H10O5/c1-2-4(6(9)10)3-5(8)7(11)12/h4H,2-3H2,1H3,(H,9,10)(H,11,12)/t4-/m0/s1
Synonyms:	(2~{S})-2-ethyl-4-oxidanylidene-pentanedioic acid
Definition date:	2020-08-14
Last modified:	2021-08-20
Release date:	2021-08-25
Identifier:	(2~{S})-2-ethyl-4-oxidanylidene-pentanedioic acid

QVW

QVW
Name:	3-propyl-2-oxoglutarate
Formula:	C8 H12 O5
SMILES:	CCC[CH](CC(O)=O)C(=O)C(O)=O
InChi:	InChI=1S/C8H12O5/c1-2-3-5(4-6(9)10)7(11)8(12)13/h5H,2-4H2,1H3,(H,9,10)(H,12,13)/t5-/m0/s1
Synonyms:	(3~{S})-2-oxidanylidene-3-propyl-pentanedioic acid
Definition date:	2020-08-14
Last modified:	2021-08-20
Release date:	2021-08-25
Identifier:	(3~{S})-2-oxidanylidene-3-propyl-pentanedioic acid

QVZ

QVZ
Name:	3-((9,9-dimethyl-9H-fluoren-2-yl)methyl)-2-oxoglutarate
Formula:	C21 H20 O5
SMILES:	CC1(C)c2ccccc2c3ccc(C[CH](CC(O)=O)C(=O)C(O)=O)cc13
InChi:	InChI=1S/C21H20O5/c1-21(2)16-6-4-3-5-14(16)15-8-7-12(10-17(15)21)9-13(11-18(22)23)19(24)20(25)26/h3-8,10,13H,9,11H2,1-2H3,(H,22,23)(H,25,26)/t13-/m0/s1
Synonyms:	(3~{S})-3-[(9,9-dimethylfluoren-2-yl)methyl]-2-oxidanylidene-pentanedioic acid
Definition date:	2020-08-14
Last modified:	2021-08-20
Release date:	2021-08-25
Identifier:	(3~{S})-3-[(9,9-dimethylfluoren-2-yl)methyl]-2-oxidanylidene-pentanedioic acid

QW2

QW2
Name:	(4~{S})-2-oxidanylidene-4-propyl-pentanedioic acid
Formula:	C8 H12 O5
SMILES:	CCC[CH](CC(=O)C(O)=O)C(O)=O
InChi:	InChI=1S/C8H12O5/c1-2-3-5(7(10)11)4-6(9)8(12)13/h5H,2-4H2,1H3,(H,10,11)(H,12,13)/t5-/m0/s1
Definition date:	2020-08-14
Last modified:	2021-08-20
Release date:	2021-08-25
Identifier:	(4~{S})-2-oxidanylidene-4-propyl-pentanedioic acid

ROQ

ROQ
Name:	(3~{S})-3-methyl-2-oxidanylidene-pentanedioic acid
Formula:	C6 H8 O5
SMILES:	C[CH](CC(O)=O)C(=O)C(O)=O
InChi:	InChI=1S/C6H8O5/c1-3(2-4(7)8)5(9)6(10)11/h3H,2H2,1H3,(H,7,8)(H,10,11)/t3-/m0/s1
Definition date:	2020-10-14
Last modified:	2021-08-20
Release date:	2021-08-25
Identifier:	(3~{S})-3-methyl-2-oxidanylidene-pentanedioic acid

UYC

UYC
Name:	3-[2-[(~{Z})-[5-[(~{Z})-[(4~{R})-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
Formula:	C33 H38 N4 O6
SMILES:	CCC1=C(C)C(NC1=O)=Cc2[nH]c(C=C3N=C(C=C4NC(=O)[CH](C)C4=CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
InChi:	InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7-,26-13-,27-14-,29-15-/t19-/m1/s1
Definition date:	2021-02-18
Last modified:	2021-08-20
Release date:	2021-08-25
Identifier:	3-[2-[(~{Z})-[5-[(~{Z})-[(4~{R})-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid

QWT

QWT
Name:	1-cycloheptyl-3-(4-methoxy-3-{4-[4-(1H-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy}phenyl)-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one
Formula:	C30 H38 N6 O4
SMILES:	COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN(C5CCCCCC5)C(=O)C4(C)C
InChi:	InChI=1S/C30H38N6O4/c1-30(2)27(33-36(29(30)37)23-10-6-4-5-7-11-23)22-14-17-25(38-3)26(20-22)40-19-9-8-18-39-24-15-12-21(13-16-24)28-31-34-35-32-28/h12-17,20,23H,4-11,18-19H2,1-3H3,(H,31,32,34,35)
Synonyms:	2-cycloheptyl-5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-pyrazol-3-one
Definition date:	2020-08-17
Last modified:	2021-08-20
Release date:	2021-08-25
Identifier:	2-cycloheptyl-5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-pyrazol-3-one

QWZ

QWZ
Name:	1-cycloheptyl-3-{4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl}-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one
Formula:	C28 H36 N2 O4
SMILES:	COc1ccc(CCOc2cc(ccc2OC)C3=NN(C4CCCCCC4)C(=O)C3(C)C)cc1
InChi:	InChI=1S/C28H36N2O4/c1-28(2)26(29-30(27(28)31)22-9-7-5-6-8-10-22)21-13-16-24(33-4)25(19-21)34-18-17-20-11-14-23(32-3)15-12-20/h11-16,19,22H,5-10,17-18H2,1-4H3
Synonyms:	2-cycloheptyl-5-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-4,4-dimethyl-pyrazol-3-one
Definition date:	2020-08-17
Last modified:	2021-08-20
Release date:	2021-08-25
Identifier:	2-cycloheptyl-5-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-4,4-dimethyl-pyrazol-3-one

Y7S

Y7S
Name:	(1~{R},3~{S},4~{R})-3-methyl-4-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclopentane-1-carboxylic acid
Formula:	C15 H21 N2 O7 P
SMILES:	Oc1c(CNC2=CC(CC2C)C(=O)O)c(cnc1C)COP(=O)(O)O
InChi:	InChI=1S/C15H21N2O7P/c1-8-3-10(15(19)20)4-13(8)17-6-12-11(7-24-25(21,22)23)5-16-9(2)14(12)18/h4-5,8,10,17-18H,3,6-7H2,1-2H3,(H,19,20)(H2,21,22,23)/t8-,10+/m0/s1
Definition date:	2021-02-09
Last modified:	2021-08-20
Release date:	2021-08-25
Identifier:	(1R,4S)-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-4-methylcyclopent-2-ene-1-carboxylic acid

Y8P

Y8P
Name:	(3~{S},4~{S})-4-methyl-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclohexene-1-carboxylic acid
Formula:	C16 H25 N2 O7 P
SMILES:	Oc1c(CNC2CC(CCC2C)C(=O)O)c(cnc1C)COP(=O)(O)O
InChi:	InChI=1S/C16H25N2O7P/c1-9-3-4-11(16(20)21)5-14(9)18-7-13-12(8-25-26(22,23)24)6-17-10(2)15(13)19/h6,9,11,14,18-19H,3-5,7-8H2,1-2H3,(H,20,21)(H2,22,23,24)/t9-,11?,14+/m0/s1
Definition date:	2021-02-10
Last modified:	2021-08-20
Release date:	2021-08-25
Identifier:	(1R,3R,4S)-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-4-methylcyclohexane-1-carboxylic acid

TU2

TU2
Name:	[3-fluoro-6-(3-hydroxy-4-methylphenyl)pyridin-2-yl](3,4,5-trimethoxyphenyl)methanone
Formula:	C22 H20 F N O5
SMILES:	C(=O)(c1cc(c(c(c1)OC)OC)OC)c2c(ccc(n2)c3cc(c(cc3)C)O)F
InChi:	InChI=1S/C22H20FNO5/c1-12-5-6-13(9-17(12)25)16-8-7-15(23)20(24-16)21(26)14-10-18(27-2)22(29-4)19(11-14)28-3/h5-11,25H,1-4H3
Definition date:	2020-06-17
Last modified:	2021-08-20
Release date:	2021-08-25
Identifier:	[3-fluoro-6-(3-hydroxy-4-methylphenyl)pyridin-2-yl](3,4,5-trimethoxyphenyl)methanone

TU3

TU3
Name:	[6-(3-hydroxy-4-methylphenyl)pyrazin-2-yl](3,4,5-trimethoxyphenyl)methanone
Formula:	C21 H20 N2 O5
SMILES:	C(=O)(c1cc(c(c(c1)OC)OC)OC)c2cncc(n2)c3cc(c(cc3)C)O
InChi:	InChI=1S/C21H20N2O5/c1-12-5-6-13(7-17(12)24)15-10-22-11-16(23-15)20(25)14-8-18(26-2)21(28-4)19(9-14)27-3/h5-11,24H,1-4H3
Definition date:	2020-06-17
Last modified:	2021-08-20
Release date:	2021-08-25
Identifier:	[6-(3-hydroxy-4-methylphenyl)pyrazin-2-yl](3,4,5-trimethoxyphenyl)methanone

5YU

5YU
Name:	N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}thiophene-3-sulfonamide
Formula:	C21 H20 F N5 O2 S3
SMILES:	CC(C)(C)c1nc(c2cccc(NS(=O)(=O)c3ccsc3)c2F)c(s1)c1ccnc(N)n1
InChi:	InChI=1S/C21H20FN5O2S3/c1-21(2,3)19-26-17(18(31-19)15-7-9-24-20(23)25-15)13-5-4-6-14(16(13)22)27-32(28,29)12-8-10-30-11-12/h4-11,27H,1-3H3,(H2,23,24,25)
Definition date:	2021-07-27
Last modified:	2021-08-20
Release date:	2021-08-25
Identifier:	N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}thiophene-3-sulfonamide

5YX

5YX
Name:	N-[3-(2-tert-butyl-5-{2-[2-(methanesulfonyl)ethyl]pyrimidin-4-yl}-1,3-thiazol-4-yl)-2-fluorophenyl]-2,5-difluorobenzene-1-sulfonamide
Formula:	C26 H25 F3 N4 O4 S3
SMILES:	CC(C)(C)c1nc(c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c(s1)c1ccnc(CCS(C)(=O)=O)n1
InChi:	InChI=1S/C26H25F3N4O4S3/c1-26(2,3)25-32-23(24(38-25)19-10-12-30-21(31-19)11-13-39(4,34)35)16-6-5-7-18(22(16)29)33-40(36,37)20-14-15(27)8-9-17(20)28/h5-10,12,14,33H,11,13H2,1-4H3
Definition date:	2021-07-27
Last modified:	2021-08-20
Release date:	2021-08-25
Identifier:	N-[3-(2-tert-butyl-5-{2-[2-(methanesulfonyl)ethyl]pyrimidin-4-yl}-1,3-thiazol-4-yl)-2-fluorophenyl]-2,5-difluorobenzene-1-sulfonamide

7QP

7QP
Name:	(1R,3S,4R)-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-4-methylcyclohexane-1-carboxylic acid
Formula:	C16 H25 N2 O7 P
SMILES:	Oc1c(CNC2CC(CCC2C)C(=O)O)c(cnc1C)COP(=O)(O)O
InChi:	InChI=1S/C16H25N2O7P/c1-9-3-4-11(16(20)21)5-14(9)18-7-13-12(8-25-26(22,23)24)6-17-10(2)15(13)19/h6,9,11,14,18-19H,3-5,7-8H2,1-2H3,(H,20,21)(H2,22,23,24)/t9-,11-,14+/m1/s1
Definition date:	2021-08-17
Last modified:	2021-08-20
Release date:	2021-08-25
Identifier:	(1R,3S,4R)-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-4-methylcyclohexane-1-carboxylic acid

GN9

GN9
Name:	gallinamide A, bound form
Formula:	C31 H54 N4 O7
SMILES:	C(C)C(C)C(C(OC(C(=O)NC(C(=O)NC(CCC(=O)N1C(=O)C=C(OC)C1C)C)CC(C)C)CC(C)C)=O)N(C)C
InChi:	InChI=1S/C31H54N4O7/c1-12-20(6)28(34(9)10)31(40)42-25(16-19(4)5)30(39)33-23(15-18(2)3)29(38)32-21(7)13-14-26(36)35-22(8)24(41-11)17-27(35)37/h17-23,25,28H,12-16H2,1-11H3,(H,32,38)(H,33,39)/t20-,21-,22-,23-,25-,28-/m0/s1
Synonyms:	(2S)-1-{[(2S)-1-({(2S)-5-[(2S)-3-methoxy-2-methyl-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-5-oxopentan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]amino}-4-methyl-1-oxopentan-2-yl N,N-dimethyl-L-isoleucinate
Definition date:	2020-08-30
Last modified:	2021-08-20
Release date:	2021-08-25
Identifier:	(2S)-1-{[(2S)-1-({(2S)-5-[(2S)-3-methoxy-2-methyl-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-5-oxopentan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]amino}-4-methyl-1-oxopentan-2-yl N,N-dimethyl-L-isoleucinate

H0L

H0L
Name:	(2R)-2-[[4-fluoranyl-1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
Formula:	C24 H27 F2 N O3
SMILES:	COc1cc2C[CH](CC3(F)CCN(CC3)Cc4ccc(F)cc4)C(=O)c2cc1OC
InChi:	InChI=1S/C24H27F2NO3/c1-29-21-12-17-11-18(23(28)20(17)13-22(21)30-2)14-24(26)7-9-27(10-8-24)15-16-3-5-19(25)6-4-16/h3-6,12-13,18H,7-11,14-15H2,1-2H3/t18-/m1/s1
Definition date:	2020-10-20
Last modified:	2021-08-20
Release date:	2021-08-25
Identifier:	(2~{R})-2-[[4-fluoranyl-1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one

H0R

H0R
Name:	(2S)-2-[[4-fluoranyl-1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
Formula:	C24 H27 F2 N O3
SMILES:	COc1cc2C[CH](CC3(F)CCN(CC3)Cc4ccccc4F)C(=O)c2cc1OC
InChi:	InChI=1S/C24H27F2NO3/c1-29-21-12-17-11-18(23(28)19(17)13-22(21)30-2)14-24(26)7-9-27(10-8-24)15-16-5-3-4-6-20(16)25/h3-6,12-13,18H,7-11,14-15H2,1-2H3/t18-/m0/s1
Definition date:	2020-10-20
Last modified:	2021-08-20
Release date:	2021-08-25
Identifier:	(2~{S})-2-[[4-fluoranyl-1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one

H1R

H1R
Name:	(2S)-2-[[4-fluoranyl-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
Formula:	C24 H27 F2 N O3
SMILES:	COc1cc2C[CH](CC3(F)CCN(CC3)Cc4cccc(F)c4)C(=O)c2cc1OC
InChi:	InChI=1S/C24H27F2NO3/c1-29-21-12-17-11-18(23(28)20(17)13-22(21)30-2)14-24(26)6-8-27(9-7-24)15-16-4-3-5-19(25)10-16/h3-5,10,12-13,18H,6-9,11,14-15H2,1-2H3/t18-/m0/s1
Definition date:	2020-10-20
Last modified:	2021-08-20
Release date:	2021-08-25
Identifier:	(2~{S})-2-[[4-fluoranyl-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one

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