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A4W

A4W
Name:	~{N}-(3-chloranyl-2-fluoranyl-phenyl)-3-sulfanyl-propanamide
Formula:	C9 H9 Cl F N O S
SMILES:	Fc1c(Cl)cccc1NC(=O)CCS
InChi:	InChI=1S/C9H9ClFNOS/c10-6-2-1-3-7(9(6)11)12-8(13)4-5-14/h1-3,14H,4-5H2,(H,12,13)
Definition date:	2017-08-16
Last modified:	2021-08-23
Release date:	2017-11-01
Identifier:	~{N}-(3-chloranyl-2-fluoranyl-phenyl)-3-sulfanyl-propanamide

NLW

NLW
Name:	L-leucinamide
Formula:	C6 H14 N2 O
SMILES:	CC(CC(C(N)=O)N)C
InChi:	InChI=1S/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/t5-/m0/s1
Definition date:	2016-03-22
Last modified:	2021-08-21
Release date:	2016-08-03
Identifier:	L-leucinamide

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

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

YSS

YSS
Name:	15R-methyl-prostaglandin D2
Formula:	C21 H34 O5
SMILES:	OC1CC(=O)C(/C=C/C(C)(O)CCCCC)C1CC=C/CCCC(=O)O
InChi:	InChI=1S/C21H34O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-18,22,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,21-/m1/s1
Synonyms:	(5Z,13E,15R,16E)-9alpha,15-dihydroxy-15-methyl-11-oxo-12alpha-prosta-5,13,16-trien-1-oic acid
Definition date:	2021-03-31
Last modified:	2021-08-20
Release date:	2021-08-25
Identifier:	(5Z,13E,15R)-9alpha,15-dihydroxy-15-methyl-11-oxo-12alpha-prosta-5,13-dien-1-oic acid

LBL

LBL
Name:	(2~{R},3~{R},4~{R},5~{R})-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,3,5, 6-tetrakis(oxidanyl)hexanal
Formula:	C12 H22 O11
SMILES:	OC[CH](O)[CH](O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)C=O
InChi:	InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1
Synonyms:	4-O-beta-D-Galactopyranosyl-D-glucose
Definition date:	2020-02-14
Last modified:	2021-08-20
Release date:	2021-08-25
Identifier:	(2~{R},3~{R},4~{R},5~{R})-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,3,5,6-tetrakis(oxidanyl)hexanal

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

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

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

YBS

YBS
Name:	[4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]-(2-pyridin-4-ylpyridin-3-yl)methanone
Formula:	C23 H23 N3 O2
SMILES:	OC1(CCN(CC1)C(=O)c2cccnc2c3ccncc3)Cc4ccccc4
InChi:	InChI=1S/C23H23N3O2/c27-22(20-7-4-12-25-21(20)19-8-13-24-14-9-19)26-15-10-23(28,11-16-26)17-18-5-2-1-3-6-18/h1-9,12-14,28H,10-11,15-17H2
Definition date:	2021-02-17
Last modified:	2021-08-20
Release date:	2021-08-25
Identifier:	[4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]-(2-pyridin-4-ylpyridin-3-yl)methanone

YCD

YCD
Name:	(4~{R})-4-(fluoranylmethyl)-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclohexene-1-carboxylic acid
Formula:	C16 H18 F N2 O7 P
SMILES:	Oc1c(CNc2cc(ccc2CF)C(=O)O)c(cnc1C)COP(=O)(O)O
InChi:	InChI=1S/C16H18FN2O7P/c1-9-15(20)13(12(6-18-9)8-26-27(23,24)25)7-19-14-4-10(16(21)22)2-3-11(14)5-17/h2-4,6,19-20H,5,7-8H2,1H3,(H,21,22)(H2,23,24,25)
Definition date:	2021-02-17
Last modified:	2021-08-20
Release date:	2021-08-25
Identifier:	4-(fluoromethyl)-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]benzoic acid

YCG

YCG
Name:	[5,5-dimethyl-3-(2-methylphenyl)-4~{H}-pyrazol-1-yl]-pyridin-4-yl-methanone
Formula:	C18 H19 N3 O
SMILES:	Cc1ccccc1C2=NN(C(=O)c3ccncc3)C(C)(C)C2
InChi:	InChI=1S/C18H19N3O/c1-13-6-4-5-7-15(13)16-12-18(2,3)21(20-16)17(22)14-8-10-19-11-9-14/h4-11H,12H2,1-3H3
Definition date:	2021-02-18
Last modified:	2021-08-20
Release date:	2021-08-25
Identifier:	[5,5-dimethyl-3-(2-methylphenyl)-4~{H}-pyrazol-1-yl]-pyridin-4-yl-methanone

YCJ

YCJ
Name:	(5-methyl-2-pyridin-4-yl-phenyl)-[4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]methanone
Formula:	C25 H26 N2 O2
SMILES:	Cc1ccc(c2ccncc2)c(c1)C(=O)N3CCC(O)(CC3)Cc4ccccc4
InChi:	InChI=1S/C25H26N2O2/c1-19-7-8-22(21-9-13-26-14-10-21)23(17-19)24(28)27-15-11-25(29,12-16-27)18-20-5-3-2-4-6-20/h2-10,13-14,17,29H,11-12,15-16,18H2,1H3
Definition date:	2021-02-18
Last modified:	2021-08-20
Release date:	2021-08-25
Identifier:	(5-methyl-2-pyridin-4-yl-phenyl)-[4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]methanone

YF6

YF6
Name:	N-(1-[1,1-di(pyridin-2-yl)ethyl]-6-{1-methyl-6-oxo-5-[(piperidin-4-yl)amino]-1,6-dihydropyridin-3-yl}-1H-indol-4-yl)ethanesulfonamide
Formula:	C33 H37 N7 O3 S
SMILES:	c1c(NS(CC)(=O)=O)c4c(cc1C2=CN(C(C(=C2)NC3CCNCC3)=O)C)n(cc4)C(C)(c5ncccc5)c6ncccc6
InChi:	InChI=1S/C33H37N7O3S/c1-4-44(42,43)38-27-19-23(24-20-28(32(41)39(3)22-24)37-25-11-16-34-17-12-25)21-29-26(27)13-18-40(29)33(2,30-9-5-7-14-35-30)31-10-6-8-15-36-31/h5-10,13-15,18-22,25,34,37-38H,4,11-12,16-17H2,1-3H3
Definition date:	2020-07-30
Last modified:	2021-08-20
Release date:	2021-08-25
Identifier:	N-(1-[1,1-di(pyridin-2-yl)ethyl]-6-{1-methyl-6-oxo-5-[(piperidin-4-yl)amino]-1,6-dihydropyridin-3-yl}-1H-indol-4-yl)ethanesulfonamide

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

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

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

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

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