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4EI

4EI
Name:	perfluoroheptanoic acid
Formula:	C7 H F13 O2
SMILES:	OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChi:	InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22)
Definition date:	2021-07-27
Last modified:	2022-07-15
Release date:	2022-07-20
Identifier:	2,2,3,3,4,4,5,5,6,6,7,7,7-tridecakis(fluoranyl)heptanoic acid

7NO

7NO
Name:	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-2-(phosphonooxymethyl)oxolan-3-yl] (2~{S})-2-azanyl-4-methylsulfanyl-butanoate
Formula:	C15 H23 N6 O8 P S
SMILES:	CSCC[CH](N)C(=O)O[CH]1[CH](CO[P](O)(O)=O)O[CH]([CH]1O)n2cnc3c(N)ncnc23
InChi:	InChI=1S/C15H23N6O8PS/c1-31-3-2-7(16)15(23)29-11-8(4-27-30(24,25)26)28-14(10(11)22)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22H,2-4,16H2,1H3,(H2,17,18,19)(H2,24,25,26)/t7-,8+,10+,11+,14+/m0/s1
Definition date:	2021-08-09
Last modified:	2022-07-15
Release date:	2022-07-20
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-2-(phosphonooxymethyl)oxolan-3-yl] (2~{S})-2-azanyl-4-methylsulfanyl-butanoate

86I

86I
Name:	6-[(7-methyl-2-propyl-imidazo[4,5-b]pyridin-4-yl)methyl]-2-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1,3-benzothiazole
Formula:	C25 H22 N8 S
SMILES:	CCCc1nc2n(Cc3ccc4nc(sc4c3)c5ccccc5c6[nH]nnn6)ccc(C)c2n1
InChi:	InChI=1S/C25H22N8S/c1-3-6-21-27-22-15(2)11-12-33(24(22)28-21)14-16-9-10-19-20(13-16)34-25(26-19)18-8-5-4-7-17(18)23-29-31-32-30-23/h4-5,7-13H,3,6,14H2,1-2H3,(H,29,30,31,32)
Definition date:	2022-03-03
Last modified:	2022-07-15
Release date:	2022-07-20
Identifier:	6-[(7-methyl-2-propyl-imidazo[4,5-b]pyridin-4-yl)methyl]-2-[2-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]-1,3-benzothiazole

8K3

8K3
Name:	3-(2-azanylethyl)-1H-indole-5-carboxamide
Formula:	C11 H13 N3 O
SMILES:	NCCc1c[nH]c2ccc(cc12)C(N)=O
InChi:	InChI=1S/C11H13N3O/c12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10/h1-2,5-6,14H,3-4,12H2,(H2,13,15)
Definition date:	2022-03-08
Last modified:	2022-07-15
Release date:	2022-07-20
Identifier:	3-(2-azanylethyl)-1~{H}-indole-5-carboxamide

RXI

RXI
Name:	(6~{S})-7-[4-(cyclopropylcarbamoylamino)phenyl]carbonyl-3-methyl-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
Formula:	C18 H20 N6 O4
SMILES:	O=C(NC1CC1)Nc1ccc(cc1)C(=O)N1Cc2nnc(C)n2CC1C(=O)O
InChi:	InChI=1S/C18H20N6O4/c1-10-21-22-15-9-24(14(17(26)27)8-23(10)15)16(25)11-2-4-12(5-3-11)19-18(28)20-13-6-7-13/h2-5,13-14H,6-9H2,1H3,(H,26,27)(H2,19,20,28)/t14-/m0/s1
Definition date:	2022-06-23
Last modified:	2022-07-11
Release date:	2022-07-13
Identifier:	(4S,6S)-7-[4-(cyclopropylcarbamamido)benzoyl]-3-methyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid

RZ9

RZ9
Name:	5-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one
Formula:	C13 H14 N6 O2
SMILES:	O=C1NN=C(O1)C1CN(CCC1)c1ncnc2[NH]ccc21
InChi:	InChI=1S/C13H14N6O2/c20-13-18-17-12(21-13)8-2-1-5-19(6-8)11-9-3-4-14-10(9)15-7-16-11/h3-4,7-8H,1-2,5-6H2,(H,18,20)(H,14,15,16)/t8-/m0/s1
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	5-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one

RZR

RZR
Name:	(1R,2S)-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid
Formula:	C19 H19 N3 O4
SMILES:	CNC(=O)Nc1ccc(cc1)C(=O)NC1c2ccccc2CC1C(=O)O
InChi:	InChI=1S/C19H19N3O4/c1-20-19(26)21-13-8-6-11(7-9-13)17(23)22-16-14-5-3-2-4-12(14)10-15(16)18(24)25/h2-9,15-16H,10H2,1H3,(H,22,23)(H,24,25)(H2,20,21,26)/t15-,16-/m0/s1
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	(1R,2S)-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid

S09

S09
Name:	(1R,2R)-4-hydroxy-1-[4-(phenylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid
Formula:	C24 H21 N3 O5
SMILES:	O=C(Nc1ccccc1)Nc1ccc(cc1)C(=O)NC1c2cccc(O)c2CC1C(=O)O
InChi:	InChI=1S/C24H21N3O5/c28-20-8-4-7-17-18(20)13-19(23(30)31)21(17)27-22(29)14-9-11-16(12-10-14)26-24(32)25-15-5-2-1-3-6-15/h1-12,19,21,28H,13H2,(H,27,29)(H,30,31)(H2,25,26,32)/t19-,21+/m1/s1
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	(1R,2R)-4-hydroxy-1-[4-(phenylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid

S0T

S0T
Name:	(1S,2S)-4-hydroxy-1-[4-(phenylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid
Formula:	C24 H21 N3 O5
SMILES:	O=C(Nc1ccccc1)Nc1ccc(cc1)C(=O)NC1c2cccc(O)c2CC1C(=O)O
InChi:	InChI=1S/C24H21N3O5/c28-20-8-4-7-17-18(20)13-19(23(30)31)21(17)27-22(29)14-9-11-16(12-10-14)26-24(32)25-15-5-2-1-3-6-15/h1-12,19,21,28H,13H2,(H,27,29)(H,30,31)(H2,25,26,32)/t19-,21+/m0/s1
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	(1S,2S)-4-hydroxy-1-[4-(phenylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid

S1F

S1F
Name:	(1S,2S)-1-{4-[(methoxycarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid
Formula:	C19 H18 N2 O5
SMILES:	O=C(OC)Nc1ccc(cc1)C(=O)NC1c2ccccc2CC1C(=O)O
InChi:	InChI=1S/C19H18N2O5/c1-26-19(25)20-13-8-6-11(7-9-13)17(22)21-16-14-5-3-2-4-12(14)10-15(16)18(23)24/h2-9,15-16H,10H2,1H3,(H,20,25)(H,21,22)(H,23,24)/t15-,16+/m0/s1
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	(1S,2S)-1-{4-[(methoxycarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid

S1O

S1O
Name:	{1-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol
Formula:	C14 H17 N7 O
SMILES:	OCc1cn(nn1)C1CN(CCC1)c1ncnc2[NH]ccc21
InChi:	InChI=1S/C14H17N7O/c22-8-10-6-21(19-18-10)11-2-1-5-20(7-11)14-12-3-4-15-13(12)16-9-17-14/h3-4,6,9,11,22H,1-2,5,7-8H2,(H,15,16,17)/t11-/m0/s1
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	{1-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol

S1X

S1X
Name:	(1S,2S)-1-{4-[(cyclopropanecarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid
Formula:	C21 H20 N2 O4
SMILES:	O=C(Nc1ccc(cc1)C(=O)NC1c2ccccc2CC1C(=O)O)C1CC1
InChi:	InChI=1S/C21H20N2O4/c24-19(12-5-6-12)22-15-9-7-13(8-10-15)20(25)23-18-16-4-2-1-3-14(16)11-17(18)21(26)27/h1-4,7-10,12,17-18H,5-6,11H2,(H,22,24)(H,23,25)(H,26,27)/t17-,18+/m0/s1
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	(1S,2S)-1-{4-[(cyclopropanecarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid

S2R

S2R
Name:	(1R,2R)-1-{4-[(cyclopropanecarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid
Formula:	C21 H20 N2 O4
SMILES:	O=C(Nc1ccc(cc1)C(=O)NC1c2ccccc2CC1C(=O)O)C1CC1
InChi:	InChI=1S/C21H20N2O4/c24-19(12-5-6-12)22-15-9-7-13(8-10-15)20(25)23-18-16-4-2-1-3-14(16)11-17(18)21(26)27/h1-4,7-10,12,17-18H,5-6,11H2,(H,22,24)(H,23,25)(H,26,27)/t17-,18+/m1/s1
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	(1R,2R)-1-{4-[(cyclopropanecarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid

S3E

S3E
Name:	[(2S)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetic acid
Formula:	C12 H14 N4 O3
SMILES:	O=C(O)CC1CN(CCO1)c1ncnc2[NH]ccc12
InChi:	InChI=1S/C12H14N4O3/c17-10(18)5-8-6-16(3-4-19-8)12-9-1-2-13-11(9)14-7-15-12/h1-2,7-8H,3-6H2,(H,17,18)(H,13,14,15)/t8-/m0/s1
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	[(2S)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetic acid

S3R

S3R
Name:	5-chloro-N~3~-[(4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)methyl]pyrazine-2,3-diamine
Formula:	C11 H14 Cl N7
SMILES:	Nc1ncc(Cl)nc1NCc1nnc(C)n1C1CC1
InChi:	InChI=1S/C11H14ClN7/c1-6-17-18-9(19(6)7-2-3-7)5-15-11-10(13)14-4-8(12)16-11/h4,7H,2-3,5H2,1H3,(H2,13,14)(H,15,16)
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	5-chloro-N~3~-[(4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)methyl]pyrazine-2,3-diamine

U5N

U5N
Name:	(2~{R})-2-methyl-2~{H}-furan-5-one
Formula:	C5 H6 O2
SMILES:	C[CH]1OC(=O)C=C1
InChi:	InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2-4H,1H3/t4-/m1/s1
Definition date:	2021-01-22
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	(2~{R})-2-methyl-2~{H}-furan-5-one

S4F

S4F
Name:	3-[(3R)-1-(6-amino-5-chloropyrimidin-4-yl)piperidin-3-yl]propanoic acid
Formula:	C12 H17 Cl N4 O2
SMILES:	O=C(O)CCC1CCCN(C1)c1ncnc(N)c1Cl
InChi:	InChI=1S/C12H17ClN4O2/c13-10-11(14)15-7-16-12(10)17-5-1-2-8(6-17)3-4-9(18)19/h7-8H,1-6H2,(H,18,19)(H2,14,15,16)/t8-/m1/s1
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	3-[(3R)-1-(6-amino-5-chloropyrimidin-4-yl)piperidin-3-yl]propanoic acid

S4O

S4O
Name:	4-hydroxy-6-(3-hydroxy-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridine-6-carbonyl)-2H-pyran-2-one
Formula:	C13 H13 N3 O5
SMILES:	OC=1C=C(OC(=O)C=1)C(=O)N1Cc2n(C)nc(O)c2CC1
InChi:	InChI=1S/C13H13N3O5/c1-15-9-6-16(3-2-8(9)12(19)14-15)13(20)10-4-7(17)5-11(18)21-10/h4-5,17H,2-3,6H2,1H3,(H,14,19)
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	4-hydroxy-6-(3-hydroxy-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridine-6-carbonyl)-2H-pyran-2-one

S50

S50
Name:	1-cyclopentyl-3-methyl-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-5-sulfonamide
Formula:	C16 H19 N5 O2 S
SMILES:	O=S(=O)(Nc1cc2cc[NH]c2nc1)c1cc(C)nn1C1CCCC1
InChi:	InChI=1S/C16H19N5O2S/c1-11-8-15(21(19-11)14-4-2-3-5-14)24(22,23)20-13-9-12-6-7-17-16(12)18-10-13/h6-10,14,20H,2-5H2,1H3,(H,17,18)
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	1-cyclopentyl-3-methyl-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-5-sulfonamide

S5F

S5F
Name:	6-chloro-4-{(8S)-8-[(4H-1,2,4-triazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-yl}pyrimidin-2(1H)-one
Formula:	C14 H17 Cl N6 O
SMILES:	ClC1=CC(=NC(=O)N1)N1CC(Cn2cnnc2)C2(CCC2)C1
InChi:	InChI=1S/C14H17ClN6O/c15-11-4-12(19-13(22)18-11)21-6-10(5-20-8-16-17-9-20)14(7-21)2-1-3-14/h4,8-10H,1-3,5-7H2,(H,18,19,22)/t10-/m0/s1
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	6-chloro-4-{(8S)-8-[(4H-1,2,4-triazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-yl}pyrimidin-2(1H)-one

S5O

S5O
Name:	(1R,5S,6R)-3-(7H-purin-6-yl)-3-azabicyclo[3.2.2]nonane-6-carboxylic acid
Formula:	C14 H17 N5 O2
SMILES:	O=C(O)C1CC2CCC1CN(C2)c1ncnc2nc[NH]c21
InChi:	InChI=1S/C14H17N5O2/c20-14(21)10-3-8-1-2-9(10)5-19(4-8)13-11-12(16-6-15-11)17-7-18-13/h6-10H,1-5H2,(H,20,21)(H,15,16,17,18)/t8-,9-,10-/m1/s1
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	(1R,5S,6R)-3-(7H-purin-6-yl)-3-azabicyclo[3.2.2]nonane-6-carboxylic acid

S5U

S5U
Name:	4-[methyl(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]butanoic acid
Formula:	C12 H14 N4 O3
SMILES:	O=C(O)CCCN(C)C(=O)c1ncnc2[NH]ccc12
InChi:	InChI=1S/C12H14N4O3/c1-16(6-2-3-9(17)18)12(19)10-8-4-5-13-11(8)15-7-14-10/h4-5,7H,2-3,6H2,1H3,(H,17,18)(H,13,14,15)
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	4-[methyl(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]butanoic acid

S63

S63
Name:	(3R)-1-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
Formula:	C15 H16 Cl N3 O3
SMILES:	CC1(CCN(C1)C(=O)Cc1c[NH]c2nccc(Cl)c21)C(=O)O
InChi:	InChI=1S/C15H16ClN3O3/c1-15(14(21)22)3-5-19(8-15)11(20)6-9-7-18-13-12(9)10(16)2-4-17-13/h2,4,7H,3,5-6,8H2,1H3,(H,17,18)(H,21,22)/t15-/m1/s1
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	(3R)-1-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid

S6C

S6C
Name:	[(3S)-1-(7H-purin-6-yl)piperidin-3-yl]acetic acid
Formula:	C12 H15 N5 O2
SMILES:	O=C(O)CC1CCCN(C1)c1ncnc2nc[NH]c12
InChi:	InChI=1S/C12H15N5O2/c18-9(19)4-8-2-1-3-17(5-8)12-10-11(14-6-13-10)15-7-16-12/h6-8H,1-5H2,(H,18,19)(H,13,14,15,16)/t8-/m0/s1
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	[(3S)-1-(7H-purin-6-yl)piperidin-3-yl]acetic acid

S6N

S6N
Name:	(3S)-6,6-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-3-carboxylic acid
Formula:	C15 H18 N4 O3
SMILES:	O=C(c1ncnc2[NH]ccc21)N1CC(CCC1(C)C)C(=O)O
InChi:	InChI=1S/C15H18N4O3/c1-15(2)5-3-9(14(21)22)7-19(15)13(20)11-10-4-6-16-12(10)18-8-17-11/h4,6,8-9H,3,5,7H2,1-2H3,(H,21,22)(H,16,17,18)/t9-/m0/s1
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	(3S)-6,6-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-3-carboxylic acid

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