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LRR

LRR
Name:	1-(morpholin-4-yl)-4-phenylbutan-1-one
Formula:	C14 H19 N O2
SMILES:	O=C(CCCc1ccccc1)N1CCOCC1
InChi:	InChI=1S/C14H19NO2/c16-14(15-9-11-17-12-10-15)8-4-7-13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2
Definition date:	2022-03-04
Last modified:	2022-03-11
Release date:	2022-03-16
Identifier:	1-(morpholin-4-yl)-4-phenylbutan-1-one

LF6

LF6
Name:	{(1R,2R)-2-[(Z)-(3-methyl-1,2,4-thiadiazol-5(2H)-ylidene)amino]cyclopentyl}methanol
Formula:	C9 H15 N3 O S
SMILES:	CC1=NC(=NC2CCCC2CO)SN1
InChi:	InChI=1S/C9H15N3OS/c1-6-10-9(14-12-6)11-8-4-2-3-7(8)5-13/h7-8,13H,2-5H2,1H3,(H,10,11,12)/t7-,8+/m0/s1
Definition date:	2022-03-04
Last modified:	2022-03-11
Release date:	2022-03-16
Identifier:	{(1R,2R)-2-[(Z)-(3-methyl-1,2,4-thiadiazol-5(2H)-ylidene)amino]cyclopentyl}methanol

LFO

LFO
Name:	N,1-dimethyl-1H-indole-3-carboxamide
Formula:	C11 H12 N2 O
SMILES:	CNC(=O)c1cn(C)c2ccccc21
InChi:	InChI=1S/C11H12N2O/c1-12-11(14)9-7-13(2)10-6-4-3-5-8(9)10/h3-7H,1-2H3,(H,12,14)
Definition date:	2022-03-04
Last modified:	2022-03-11
Release date:	2022-03-16
Identifier:	N,1-dimethyl-1H-indole-3-carboxamide

LGR

LGR
Name:	2-[acetyl(methyl)amino]benzoic acid
Formula:	C10 H11 N O3
SMILES:	CN(C(C)=O)c1ccccc1C(=O)O
InChi:	InChI=1S/C10H11NO3/c1-7(12)11(2)9-6-4-3-5-8(9)10(13)14/h3-6H,1-2H3,(H,13,14)
Definition date:	2022-03-04
Last modified:	2022-03-11
Release date:	2022-03-16
Identifier:	2-[acetyl(methyl)amino]benzoic acid

LHR

LHR
Name:	N-(1H-indazol-6-yl)acetamide
Formula:	C9 H9 N3 O
SMILES:	CC(=O)Nc1ccc2cn[NH]c2c1
InChi:	InChI=1S/C9H9N3O/c1-6(13)11-8-3-2-7-5-10-12-9(7)4-8/h2-5H,1H3,(H,10,12)(H,11,13)
Definition date:	2022-03-04
Last modified:	2022-03-11
Release date:	2022-03-16
Identifier:	N-(1H-indazol-6-yl)acetamide

811

811
Name:	2-[3-[4-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-chloranyl-phenyl]-3-oxidanyl-azetidin-1-yl]pyridine-4-carboxylic acid
Formula:	C28 H22 Cl3 N3 O5
SMILES:	OC(=O)c1ccnc(c1)N2CC(O)(C2)c3ccc(OCc4c(onc4c5c(Cl)cccc5Cl)C6CC6)cc3Cl
InChi:	InChI=1S/C28H22Cl3N3O5/c29-20-2-1-3-21(30)24(20)25-18(26(39-33-25)15-4-5-15)12-38-17-6-7-19(22(31)11-17)28(37)13-34(14-28)23-10-16(27(35)36)8-9-32-23/h1-3,6-11,15,37H,4-5,12-14H2,(H,35,36)
Synonyms:	Cilofexor
Definition date:	2021-11-10
Last modified:	2022-03-11
Release date:	2022-03-16
Identifier:	2-[3-[4-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-chloranyl-phenyl]-3-oxidanyl-azetidin-1-yl]pyridine-4-carboxylic acid

7SE

7SE
Name:	(3S)-3-(benzotriazol-2-yl)piperidine-2,6-dione
Formula:	C11 H10 N4 O2
SMILES:	O=C1CC[CH](n2nc3ccccc3n2)C(=O)N1
InChi:	InChI=1S/C11H10N4O2/c16-10-6-5-9(11(17)12-10)15-13-7-3-1-2-4-8(7)14-15/h1-4,9H,5-6H2,(H,12,16,17)/t9-/m0/s1
Definition date:	2021-08-24
Last modified:	2022-03-11
Release date:	2022-03-16
Identifier:	(3~{S})-3-(benzotriazol-2-yl)piperidine-2,6-dione

9UV

9UV
Name:	(2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-[2-(morpholin-4-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile
Formula:	C27 H27 Cl N4 O6
SMILES:	N#CC=Cc1cc(cc(Cl)c1)Oc1ccc(OCCN2CCOCC2)cc1OCCN1C=CC(=O)NC1=O
InChi:	InChI=1S/C27H27ClN4O6/c28-21-16-20(2-1-6-29)17-23(18-21)38-24-4-3-22(36-14-10-31-8-12-35-13-9-31)19-25(24)37-15-11-32-7-5-26(33)30-27(32)34/h1-5,7,16-19H,8-15H2,(H,30,33,34)/b2-1+
Definition date:	2021-10-29
Last modified:	2022-03-11
Release date:	2022-03-16
Identifier:	(2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-[2-(morpholin-4-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile

9W3

9W3
Name:	4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino}-6-[3-(morpholin-4-yl)propoxy]-1,3,5-triazin-2-yl)amino]benzonitrile
Formula:	C28 H30 N8 O2
SMILES:	N#Cc1ccc(cc1)Nc1nc(nc(Nc2c(C)cc(C=CC#N)cc2C)n1)OCCCN1CCOCC1
InChi:	InChI=1S/C28H30N8O2/c1-20-17-23(5-3-10-29)18-21(2)25(20)32-27-33-26(31-24-8-6-22(19-30)7-9-24)34-28(35-27)38-14-4-11-36-12-15-37-16-13-36/h3,5-9,17-18H,4,11-16H2,1-2H3,(H2,31,32,33,34,35)/b5-3+
Definition date:	2021-10-29
Last modified:	2022-03-11
Release date:	2022-03-16
Identifier:	4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino}-6-[3-(morpholin-4-yl)propoxy]-1,3,5-triazin-2-yl)amino]benzonitrile

9WI

9WI
Name:	(4R)-6-{[2-(4-cyanoanilino)pyrimidin-4-yl]amino}-5,7-dimethylindolizine-2-carbonitrile
Formula:	C22 H17 N7
SMILES:	N#Cc1ccc(cc1)Nc1nccc(n1)Nc1c(C)n2cc(cc2cc1C)C#N
InChi:	InChI=1S/C22H17N7/c1-14-9-19-10-17(12-24)13-29(19)15(2)21(14)27-20-7-8-25-22(28-20)26-18-5-3-16(11-23)4-6-18/h3-10,13H,1-2H3,(H2,25,26,27,28)
Definition date:	2021-10-29
Last modified:	2022-03-11
Release date:	2022-03-16
Identifier:	(4R)-6-{[2-(4-cyanoanilino)pyrimidin-4-yl]amino}-5,7-dimethylindolizine-2-carbonitrile

BA7

BA7
Name:	[(2R,3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2,4-bis(oxidanyl)oxolan-3-yl] benzoate
Formula:	C22 H27 N5 O15 P2
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](OC(=O)c5ccccc5)[CH]4O)[CH](O)[CH]3O
InChi:	InChI=1S/C22H27N5O15P2/c23-18-13-19(25-8-24-18)27(9-26-13)20-16(30)14(28)11(39-20)6-37-43(33,34)42-44(35,36)38-7-12-15(29)17(22(32)40-12)41-21(31)10-4-2-1-3-5-10/h1-5,8-9,11-12,14-17,20,22,28-30,32H,6-7H2,(H,33,34)(H,35,36)(H2,23,24,25)/t11-,12-,14-,15-,16-,17-,20-,22-/m1/s1
Definition date:	2021-06-26
Last modified:	2022-03-11
Release date:	2022-03-16
Identifier:	[(2~{R},3~{R},4~{R},5~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2,4-bis(oxidanyl)oxolan-3-yl] benzoate

E6K

E6K
Name:	5-[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)amino]pentanoic acid
Formula:	C19 H17 N O8 S
SMILES:	O=C(O)CCCCNS(=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O
InChi:	InChI=1S/C19H17NO8S/c21-14(22)7-3-4-8-20-29(27,28)13-9-12-15(19(26)18(13)25)17(24)11-6-2-1-5-10(11)16(12)23/h1-2,5-6,9,20,25-26H,3-4,7-8H2,(H,21,22)
Definition date:	2021-12-02
Last modified:	2022-03-11
Release date:	2022-03-16
Identifier:	5-[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)amino]pentanoic acid

GEU

GEU
Name:	3-(3-chlorophenyl)-6-[(2,5-dimethyl-3-oxidanylidene-1~{H}-pyrazol-4-yl)carbonyl]-1,5-dimethyl-quinazoline-2,4-dione
Formula:	C22 H19 Cl N4 O4
SMILES:	CN1NC(=C(C1=O)C(=O)c2ccc3N(C)C(=O)N(C(=O)c3c2C)c4cccc(Cl)c4)C
InChi:	InChI=1S/C22H19ClN4O4/c1-11-15(19(28)18-12(2)24-26(4)20(18)29)8-9-16-17(11)21(30)27(22(31)25(16)3)14-7-5-6-13(23)10-14/h5-10,24H,1-4H3
Definition date:	2020-08-26
Last modified:	2022-03-11
Release date:	2022-03-16
Identifier:	3-(3-chlorophenyl)-6-[(2,5-dimethyl-3-oxidanylidene-1~{H}-pyrazol-4-yl)carbonyl]-1,5-dimethyl-quinazoline-2,4-dione

GJL

GJL
Name:	4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonyl-phenyl]carbonyl-2-methyl-1~{H}-pyrazol-3-one
Formula:	C16 H17 N3 O5 S
SMILES:	CN1NC=C(C1=O)C(=O)c2ccc(c(c2C)C3=NOCC3)[S](C)(=O)=O
InChi:	InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,17H,6-7H2,1-3H3
Definition date:	2020-08-31
Last modified:	2022-03-11
Release date:	2022-03-16
Identifier:	4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonyl-phenyl]carbonyl-2-methyl-1~{H}-pyrazol-3-one

88E

88E
Name:	4-[2-(5-methyl-1-naphthalen-2-yl-pyrazol-3-yl)oxyethyl]morpholine
Formula:	C20 H23 N3 O2
SMILES:	Cc1cc(OCCN2CCOCC2)nn1c3ccc4ccccc4c3
InChi:	InChI=1S/C20H23N3O2/c1-16-14-20(25-13-10-22-8-11-24-12-9-22)21-23(16)19-7-6-17-4-2-3-5-18(17)15-19/h2-7,14-15H,8-13H2,1H3
Synonyms:	S1RA
Definition date:	2021-11-29
Last modified:	2022-03-11
Release date:	2022-03-16
Identifier:	4-[2-(5-methyl-1-naphthalen-2-yl-pyrazol-3-yl)oxyethyl]morpholine

8G7

8G7
Name:	(2R,4S)-2-(2-hydroxyethyl)-2,6-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one
Formula:	C19 H24 N2 O3
SMILES:	CN1C(=O)C2=C(O[C](C)(CCO)C[CH]2C=C(C)C)c3cccnc13
InChi:	InChI=1S/C19H24N2O3/c1-12(2)10-13-11-19(3,7-9-22)24-16-14-6-5-8-20-17(14)21(4)18(23)15(13)16/h5-6,8,10,13,22H,7,9,11H2,1-4H3/t13-,19+/m1/s1
Definition date:	2021-12-10
Last modified:	2022-03-11
Release date:	2022-03-16
Identifier:	(2~{R},4~{S})-2-(2-hydroxyethyl)-2,6-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one

8GO

8GO
Name:	(2R,4S)-6-ethyl-2-(2-hydroxyethyl)-2,8-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one
Formula:	C21 H28 N2 O3
SMILES:	CCN1C(=O)C2=C(O[C](C)(CCO)C[CH]2C=C(C)C)c3ccc(C)nc13
InChi:	InChI=1S/C21H28N2O3/c1-6-23-19-16(8-7-14(4)22-19)18-17(20(23)25)15(11-13(2)3)12-21(5,26-18)9-10-24/h7-8,11,15,24H,6,9-10,12H2,1-5H3/t15-,21+/m1/s1
Definition date:	2021-12-10
Last modified:	2022-03-11
Release date:	2022-03-16
Identifier:	(2~{R},4~{S})-6-ethyl-2-(2-hydroxyethyl)-2,8-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one

6RI

6RI
Name:	N-(4-fluorophenyl)-3-{4-[4-(hydroxymethyl)-6-(trifluoromethyl)pyridin-3-yl]phenyl}oxetane-3-carboxamide
Formula:	C23 H18 F4 N2 O3
SMILES:	O=C(Nc1ccc(F)cc1)C1(COC1)c1ccc(cc1)c1cnc(cc1CO)C(F)(F)F
InChi:	InChI=1S/C23H18F4N2O3/c24-17-5-7-18(8-6-17)29-21(31)22(12-32-13-22)16-3-1-14(2-4-16)19-10-28-20(23(25,26)27)9-15(19)11-30/h1-10,30H,11-13H2,(H,29,31)
Definition date:	2021-08-10
Last modified:	2022-03-11
Release date:	2022-03-16
Identifier:	N-(4-fluorophenyl)-3-{4-[4-(hydroxymethyl)-6-(trifluoromethyl)pyridin-3-yl]phenyl}oxetane-3-carboxamide

6ZI

6ZI
Name:	3-[4-(6-cyclopropylpyridin-3-yl)phenyl]-N-(4-fluorophenyl)oxetane-3-carboxamide
Formula:	C24 H21 F N2 O2
SMILES:	O=C(Nc1ccc(F)cc1)C1(COC1)c1ccc(cc1)c1ccc(nc1)C1CC1
InChi:	InChI=1S/C24H21FN2O2/c25-20-8-10-21(11-9-20)27-23(28)24(14-29-15-24)19-6-3-16(4-7-19)18-5-12-22(26-13-18)17-1-2-17/h3-13,17H,1-2,14-15H2,(H,27,28)
Definition date:	2021-08-10
Last modified:	2022-03-11
Release date:	2022-03-16
Identifier:	3-[4-(6-cyclopropylpyridin-3-yl)phenyl]-N-(4-fluorophenyl)oxetane-3-carboxamide

I7K

I7K
Name:	1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-4-carboxylic acid
Formula:	C20 H17 N O8 S
SMILES:	O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O)N1CCC(CC1)C(=O)O
InChi:	InChI=1S/C20H17NO8S/c22-16-11-3-1-2-4-12(11)17(23)15-13(16)9-14(18(24)19(15)25)30(28,29)21-7-5-10(6-8-21)20(26)27/h1-4,9-10,24-25H,5-8H2,(H,26,27)
Definition date:	2022-01-20
Last modified:	2022-03-11
Release date:	2022-03-16
Identifier:	1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-4-carboxylic acid

E84

E84
Name:	2-morpholin-4-ylethyl 1-phenylcyclohexane-1-carboxylate
Formula:	C19 H27 N O3
SMILES:	O=C(OCCN1CCOCC1)C2(CCCCC2)c3ccccc3
InChi:	InChI=1S/C19H27NO3/c21-18(23-16-13-20-11-14-22-15-12-20)19(9-5-2-6-10-19)17-7-3-1-4-8-17/h1,3-4,7-8H,2,5-6,9-16H2
Synonyms:	PRE-084
Definition date:	2020-12-10
Last modified:	2022-03-11
Release date:	2022-03-16
Identifier:	2-morpholin-4-ylethyl 1-phenylcyclohexane-1-carboxylate

I7N

I7N
Name:	N-[(3R)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carbonyl]-L-aspartic acid
Formula:	C24 H22 N2 O11 S
SMILES:	O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O)N1CCCC(C1)C(=O)NC(CC(=O)O)C(=O)O
InChi:	InChI=1S/C24H22N2O11S/c27-17(28)9-15(24(34)35)25-23(33)11-4-3-7-26(10-11)38(36,37)16-8-14-18(22(32)21(16)31)20(30)13-6-2-1-5-12(13)19(14)29/h1-2,5-6,8,11,15,31-32H,3-4,7,9-10H2,(H,25,33)(H,27,28)(H,34,35)/t11-,15+/m1/s1
Definition date:	2022-01-21
Last modified:	2022-03-11
Release date:	2022-03-16
Identifier:	N-[(3R)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carbonyl]-L-aspartic acid

I7V

I7V
Name:	(3R)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carboxylic acid
Formula:	C20 H17 N O8 S
SMILES:	O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O)N1CCCC(C1)C(=O)O
InChi:	InChI=1S/C20H17NO8S/c22-16-11-5-1-2-6-12(11)17(23)15-13(16)8-14(18(24)19(15)25)30(28,29)21-7-3-4-10(9-21)20(26)27/h1-2,5-6,8,10,24-25H,3-4,7,9H2,(H,26,27)/t10-/m1/s1
Definition date:	2022-01-21
Last modified:	2022-03-11
Release date:	2022-03-16
Identifier:	(3R)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carboxylic acid

I8Q

I8Q
Name:	4-amino-3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
Formula:	C14 H9 N O6 S
SMILES:	O=S(=O)(O)c1cc2C(=O)c3ccccc3C(=O)c2c(N)c1O
InChi:	InChI=1S/C14H9NO6S/c15-11-10-8(5-9(14(11)18)22(19,20)21)12(16)6-3-1-2-4-7(6)13(10)17/h1-5,18H,15H2,(H,19,20,21)
Definition date:	2022-01-24
Last modified:	2022-03-11
Release date:	2022-03-16
Identifier:	4-amino-3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid

I8U

I8U
Name:	3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
Formula:	C14 H8 O6 S
SMILES:	O=S(=O)(O)c1cc2c(cc1O)C(=O)c1ccccc1C2=O
InChi:	InChI=1S/C14H8O6S/c15-11-5-9-10(6-12(11)21(18,19)20)14(17)8-4-2-1-3-7(8)13(9)16/h1-6,15H,(H,18,19,20)
Definition date:	2022-01-24
Last modified:	2022-03-11
Release date:	2022-03-16
Identifier:	3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid

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