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TGV

TGV
Name:	4-[(2-phenylimidazo[1,2-a]pyrazin-3-yl)amino]benzene-1,2-dicarboxylic acid
Formula:	C20 H14 N4 O4
SMILES:	c2(c(n1ccncc1n2)Nc3cc(C(O)=O)c(C(O)=O)cc3)c4ccccc4
InChi:	InChI=1S/C20H14N4O4/c25-19(26)14-7-6-13(10-15(14)20(27)28)22-18-17(12-4-2-1-3-5-12)23-16-11-21-8-9-24(16)18/h1-11,22H,(H,25,26)(H,27,28)
Definition date:	2020-03-20
Last modified:	2021-03-19
Release date:	2021-03-24
Identifier:	4-[(2-phenylimidazo[1,2-a]pyrazin-3-yl)amino]benzene-1,2-dicarboxylic acid

U9S

U9S
Name:	(2R,3S)-oxirane-2,3-dicarboxylic acid
Formula:	C4 H4 O5
SMILES:	C(C1C(O1)C(O)=O)(=O)O
InChi:	InChI=1S/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/t1-,2+
Synonyms:	cis-2,3-epoxysuccinic acid
Definition date:	2020-05-05
Last modified:	2021-03-19
Release date:	2021-03-24
Identifier:	(2R,3S)-oxirane-2,3-dicarboxylic acid

UG1

UG1
Name:	5-amino-1-(pyridin-4-yl)-1H-imidazole-4-carboxamide
Formula:	C9 H9 N5 O
SMILES:	C(c1ncn(c1N)c2ccncc2)(N)=O
InChi:	InChI=1S/C9H9N5O/c10-8-7(9(11)15)13-5-14(8)6-1-3-12-4-2-6/h1-5H,10H2,(H2,11,15)
Definition date:	2020-05-15
Last modified:	2021-03-19
Release date:	2021-03-24
Identifier:	5-amino-1-(pyridin-4-yl)-1H-imidazole-4-carboxamide

UG4

UG4
Name:	5-amino-1-(pyridin-3-yl)-1H-imidazole-4-carboxamide
Formula:	C9 H9 N5 O
SMILES:	c1(cccnc1)n2c(c(nc2)C(N)=O)N
InChi:	InChI=1S/C9H9N5O/c10-8-7(9(11)15)13-5-14(8)6-2-1-3-12-4-6/h1-5H,10H2,(H2,11,15)
Definition date:	2020-05-16
Last modified:	2021-03-19
Release date:	2021-03-24
Identifier:	5-amino-1-(pyridin-3-yl)-1H-imidazole-4-carboxamide

UL8

UL8
Name:	~{N}-ethyl-3-(1-methyl-1,2,3-triazol-4-yl)-4-[(1~{S})-1-phenylethoxy]benzamide
Formula:	C20 H22 N4 O2
SMILES:	CCNC(=O)c1ccc(O[CH](C)c2ccccc2)c(c1)c3cn(C)nn3
InChi:	InChI=1S/C20H22N4O2/c1-4-21-20(25)16-10-11-19(17(12-16)18-13-24(3)23-22-18)26-14(2)15-8-6-5-7-9-15/h5-14H,4H2,1-3H3,(H,21,25)/t14-/m0/s1
Definition date:	2021-03-01
Last modified:	2021-03-19
Release date:	2021-03-24
Identifier:	~{N}-ethyl-3-(1-methyl-1,2,3-triazol-4-yl)-4-[(1~{S})-1-phenylethoxy]benzamide

ULB

ULB
Name:	3-methyl-5-(2-phenylmethoxyphenyl)-4~{H}-1,2,4-triazole
Formula:	C16 H15 N3 O
SMILES:	Cc1[nH]c(nn1)c2ccccc2OCc3ccccc3
InChi:	InChI=1S/C16H15N3O/c1-12-17-16(19-18-12)14-9-5-6-10-15(14)20-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,17,18,19)
Definition date:	2021-03-01
Last modified:	2021-03-19
Release date:	2021-03-24
Identifier:	3-methyl-5-(2-phenylmethoxyphenyl)-4~{H}-1,2,4-triazole

UM5

UM5
Name:	N-ethyl-3-(1-methyl-1H-1,2,3-triazol-4-yl)-4-(pyridin-2-ylmethoxy)benzamide
Formula:	C18 H19 N5 O2
SMILES:	CCNC(=O)c1ccc(OCc2ccccn2)c(c1)c3cn(C)nn3
InChi:	InChI=1S/C18H19N5O2/c1-3-19-18(24)13-7-8-17(25-12-14-6-4-5-9-20-14)15(10-13)16-11-23(2)22-21-16/h4-11H,3,12H2,1-2H3,(H,19,24)
Synonyms:	~{N}-ethyl-3-(1-methyl-1,2,3-triazol-4-yl)-4-(pyridin-2-ylmethoxy)benzamide
Definition date:	2021-03-02
Last modified:	2021-03-19
Release date:	2021-03-24
Identifier:	~{N}-ethyl-3-(1-methyl-1,2,3-triazol-4-yl)-4-(pyridin-2-ylmethoxy)benzamide

UM8

UM8
Name:	2-benzyl-N-cyclopropyl-6-(1-methyl-1H-1,2,3-triazol-4-yl)isonicotinamide
Formula:	C19 H19 N5 O
SMILES:	Cn1cc(nn1)c2cc(cc(Cc3ccccc3)n2)C(=O)NC4CC4
InChi:	InChI=1S/C19H19N5O/c1-24-12-18(22-23-24)17-11-14(19(25)21-15-7-8-15)10-16(20-17)9-13-5-3-2-4-6-13/h2-6,10-12,15H,7-9H2,1H3,(H,21,25)
Synonyms:	~{N}-cyclopropyl-2-(1-methyl-1,2,3-triazol-4-yl)-6-(phenylmethyl)pyridine-4-carboxamide
Definition date:	2021-03-02
Last modified:	2021-03-19
Release date:	2021-03-24
Identifier:	~{N}-cyclopropyl-2-(1-methyl-1,2,3-triazol-4-yl)-6-(phenylmethyl)pyridine-4-carboxamide

UMB

UMB
Name:	6-benzyl-N4-((1r,3r)-3-hydroxycyclobutyl)-N2-methylpyridine-2,4-dicarboxamide
Formula:	C19 H21 N3 O3
SMILES:	CNC(=O)c1cc(cc(Cc2ccccc2)n1)C(=O)N[CH]3C[CH](O)C3
InChi:	InChI=1S/C19H21N3O3/c1-20-19(25)17-9-13(18(24)22-15-10-16(23)11-15)8-14(21-17)7-12-5-3-2-4-6-12/h2-6,8-9,15-16,23H,7,10-11H2,1H3,(H,20,25)(H,22,24)/t15-,16-
Synonyms:	~{N}2-methyl-~{N}4-(3-oxidanylcyclobutyl)-6-(phenylmethyl)pyridine-2,4-dicarboxamide
Definition date:	2021-03-02
Last modified:	2021-03-19
Release date:	2021-03-24
Identifier:	~{N}2-methyl-~{N}4-(3-oxidanylcyclobutyl)-6-(phenylmethyl)pyridine-2,4-dicarboxamide

SYW

SYW
Name:	(R)-6-((2-methyl-4-(1-methyl-1H-indole-5-carbonyl)piperazin-1-yl)sulfonyl)benzo[d]oxazol-2(3H)-one
Formula:	C22 H22 N4 O5 S
SMILES:	C[CH]1CN(CCN1[S](=O)(=O)c2ccc3NC(=O)Oc3c2)C(=O)c4ccc5n(C)ccc5c4
InChi:	InChI=1S/C22H22N4O5S/c1-14-13-25(21(27)16-3-6-19-15(11-16)7-8-24(19)2)9-10-26(14)32(29,30)17-4-5-18-20(12-17)31-22(28)23-18/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,23,28)/t14-/m1/s1
Synonyms:	6-[(2~{R})-2-methyl-4-(1-methylindol-5-yl)carbonyl-piperazin-1-yl]sulfonyl-3~{H}-1,3-benzoxazol-2-one
Definition date:	2020-12-08
Last modified:	2021-03-19
Release date:	2021-03-24
Identifier:	6-[(2~{R})-2-methyl-4-(1-methylindol-5-yl)carbonyl-piperazin-1-yl]sulfonyl-3~{H}-1,3-benzoxazol-2-one

VB7

VB7
Name:	{(1R,2S,4R)-4-[(5-{4-[(1R)-3,4-dihydro-1H-2-benzopyran-1-yl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2-hydroxycyclopentyl}methyl sulfamate
Formula:	C24 H26 N4 O6 S2
SMILES:	c4ncc(C(c3cc(C2c1ccccc1CCO2)cs3)=O)c(n4)NC5CC(C(C5)O)COS(=O)(N)=O
InChi:	InChI=1S/C24H26N4O6S2/c25-36(31,32)34-11-15-7-17(9-20(15)29)28-24-19(10-26-13-27-24)22(30)21-8-16(12-35-21)23-18-4-2-1-3-14(18)5-6-33-23/h1-4,8,10,12-13,15,17,20,23,29H,5-7,9,11H2,(H2,25,31,32)(H,26,27,28)/t15-,17-,20+,23+/m1/s1
Definition date:	2020-07-22
Last modified:	2021-03-19
Release date:	2021-03-24
Identifier:	{(1R,2S,4R)-4-[(5-{4-[(1R)-3,4-dihydro-1H-2-benzopyran-1-yl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2-hydroxycyclopentyl}methyl sulfamate

VBA

VBA
Name:	[(1R,2R,3S,4R)-4-{[5-(1-benzyl-1H-pyrazole-3-carbonyl)pyrimidin-4-yl]amino}-2,3-dihydroxycyclopentyl]methyl sulfamate
Formula:	C21 H24 N6 O6 S
SMILES:	C1C(COS(=O)(N)=O)C(C(C1Nc2c(cncn2)C(c4ccn(Cc3ccccc3)n4)=O)O)O
InChi:	InChI=1S/C21H24N6O6S/c22-34(31,32)33-11-14-8-17(20(30)18(14)28)25-21-15(9-23-12-24-21)19(29)16-6-7-27(26-16)10-13-4-2-1-3-5-13/h1-7,9,12,14,17-18,20,28,30H,8,10-11H2,(H2,22,31,32)(H,23,24,25)/t14-,17-,18-,20+/m1/s1
Definition date:	2020-07-22
Last modified:	2021-03-19
Release date:	2021-03-24
Identifier:	[(1R,2R,3S,4R)-4-{[5-(1-benzyl-1H-pyrazole-3-carbonyl)pyrimidin-4-yl]amino}-2,3-dihydroxycyclopentyl]methyl sulfamate

W97

W97
Name:	6-ethynyl-1-(pentan-3-yl)-1H-imidazo[4,5-b]pyrazin-2-ol
Formula:	C12 H14 N4 O
SMILES:	C#Cc1cnc2c(n1)n(c(n2)O)C(CC)CC
InChi:	InChI=1S/C12H14N4O/c1-4-8-7-13-10-11(14-8)16(12(17)15-10)9(5-2)6-3/h1,7,9H,5-6H2,2-3H3,(H,13,15,17)
Definition date:	2020-10-01
Last modified:	2021-03-19
Release date:	2021-03-24
Identifier:	6-ethynyl-1-(pentan-3-yl)-1H-imidazo[4,5-b]pyrazin-2-ol

WJV

WJV
Name:	N-[2-(3,3-dimethylbutoxy)ethyl]-N'-{4-methyl-5-[(pyridin-4-yl)ethynyl]-1,3-thiazol-2-yl}urea
Formula:	C20 H26 N4 O2 S
SMILES:	Cc1nc(NC(NCCOCCC(C)(C)C)=O)sc1C#Cc2ccncc2
InChi:	InChI=1S/C20H26N4O2S/c1-15-17(6-5-16-7-10-21-11-8-16)27-19(23-15)24-18(25)22-12-14-26-13-9-20(2,3)4/h7-8,10-11H,9,12-14H2,1-4H3,(H2,22,23,24,25)
Definition date:	2020-10-30
Last modified:	2021-03-19
Release date:	2021-03-24
Identifier:	N-[2-(3,3-dimethylbutoxy)ethyl]-N'-{4-methyl-5-[(pyridin-4-yl)ethynyl]-1,3-thiazol-2-yl}urea

S2Q

S2Q
Name:	3-propan-2-yl-~{N}-[(1~{R})-1-(3-sulfamoylphenyl)ethyl]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
Formula:	C18 H20 N4 O4 S
SMILES:	CC(C)c1noc2ncc(cc12)C(=O)N[CH](C)c3cccc(c3)[S](N)(=O)=O
InChi:	InChI=1S/C18H20N4O4S/c1-10(2)16-15-8-13(9-20-18(15)26-22-16)17(23)21-11(3)12-5-4-6-14(7-12)27(19,24)25/h4-11H,1-3H3,(H,21,23)(H2,19,24,25)/t11-/m1/s1
Definition date:	2020-11-06
Last modified:	2021-03-19
Release date:	2021-03-24
Identifier:	3-propan-2-yl-~{N}-[(1~{R})-1-(3-sulfamoylphenyl)ethyl]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide

S2W

S2W
Name:	~{N}-[(1~{R})-1-[3-azanyl-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-quinazolin-4-amine
Formula:	C18 H17 F3 N4
SMILES:	C[CH](Nc1nc(C)nc2ccccc12)c3cc(N)cc(c3)C(F)(F)F
InChi:	InChI=1S/C18H17F3N4/c1-10(12-7-13(18(19,20)21)9-14(22)8-12)23-17-15-5-3-4-6-16(15)24-11(2)25-17/h3-10H,22H2,1-2H3,(H,23,24,25)/t10-/m1/s1
Definition date:	2020-11-06
Last modified:	2021-03-19
Release date:	2021-03-24
Identifier:	~{N}-[(1~{R})-1-[3-azanyl-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-quinazolin-4-amine

S2Z

S2Z
Name:	6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine
Formula:	C19 H21 N3 O2
SMILES:	COc1cc2nc(C)nc(N[CH](C)c3ccccc3)c2cc1OC
InChi:	InChI=1S/C19H21N3O2/c1-12(14-8-6-5-7-9-14)20-19-15-10-17(23-3)18(24-4)11-16(15)21-13(2)22-19/h5-12H,1-4H3,(H,20,21,22)/t12-/m1/s1
Definition date:	2020-11-06
Last modified:	2021-03-19
Release date:	2021-03-24
Identifier:	6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine

S3Q

S3Q
Name:	6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
Formula:	C20 H20 F3 N3 O2
SMILES:	COc1cc2nc(C)nc(N[CH](C)c3cccc(c3)C(F)(F)F)c2cc1OC
InChi:	InChI=1S/C20H20F3N3O2/c1-11(13-6-5-7-14(8-13)20(21,22)23)24-19-15-9-17(27-3)18(28-4)10-16(15)25-12(2)26-19/h5-11H,1-4H3,(H,24,25,26)/t11-/m1/s1
Definition date:	2020-11-06
Last modified:	2021-03-19
Release date:	2021-03-24
Identifier:	6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine

S3T

S3T
Name:	~{N}-[(1~{R})-1-(3-aminophenyl)ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine
Formula:	C19 H22 N4 O2
SMILES:	COc1cc2nc(C)nc(N[CH](C)c3cccc(N)c3)c2cc1OC
InChi:	InChI=1S/C19H22N4O2/c1-11(13-6-5-7-14(20)8-13)21-19-15-9-17(24-3)18(25-4)10-16(15)22-12(2)23-19/h5-11H,20H2,1-4H3,(H,21,22,23)/t11-/m1/s1
Definition date:	2020-11-06
Last modified:	2021-03-19
Release date:	2021-03-24
Identifier:	~{N}-[(1~{R})-1-(3-aminophenyl)ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine

S3Z

S3Z
Name:	~{N}-[(1~{R})-1-[3-azanyl-5-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine
Formula:	C20 H21 F3 N4 O2
SMILES:	COc1cc2nc(C)nc(N[CH](C)c3cc(N)cc(c3)C(F)(F)F)c2cc1OC
InChi:	InChI=1S/C20H21F3N4O2/c1-10(12-5-13(20(21,22)23)7-14(24)6-12)25-19-15-8-17(28-3)18(29-4)9-16(15)26-11(2)27-19/h5-10H,24H2,1-4H3,(H,25,26,27)/t10-/m1/s1
Definition date:	2020-11-06
Last modified:	2021-03-19
Release date:	2021-03-24
Identifier:	~{N}-[(1~{R})-1-[3-azanyl-5-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine

XAG

XAG
Name:	N-{2-[(2-aminoethyl)sulfanyl]ethyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
Formula:	C13 H28 N3 O7 P S
SMILES:	CC(COP(O)(=O)O)(C)C(O)C(NCCC(=O)NCCSCCN)=O
InChi:	InChI=1S/C13H28N3O7PS/c1-13(2,9-23-24(20,21)22)11(18)12(19)16-5-3-10(17)15-6-8-25-7-4-14/h11,18H,3-9,14H2,1-2H3,(H,15,17)(H,16,19)(H2,20,21,22)/t11-/m0/s1
Definition date:	2020-12-07
Last modified:	2021-03-19
Release date:	2021-03-24
Identifier:	N-{2-[(2-aminoethyl)sulfanyl]ethyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide

XBA

XBA
Name:	7-(cyclopropylmethoxy)-5-fluoro-2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}quinazolin-4(3H)-one
Formula:	C19 H23 F N2 O3 S
SMILES:	C1CC(CCC1SCC3=Nc2cc(cc(c2C(N3)=O)F)OCC4CC4)O
InChi:	InChI=1S/C19H23FN2O3S/c20-15-7-13(25-9-11-1-2-11)8-16-18(15)19(24)22-17(21-16)10-26-14-5-3-12(23)4-6-14/h7-8,11-12,14,23H,1-6,9-10H2,(H,21,22,24)/t12-,14-
Definition date:	2020-12-08
Last modified:	2021-03-19
Release date:	2021-03-24
Identifier:	7-(cyclopropylmethoxy)-5-fluoro-2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}quinazolin-4(3H)-one

QH1

QH1
Name:	N-(3-{5-[(1-acetylpiperidin-4-yl)(methyl)amino]-3-(pyrimidin-5-yl)-1H-pyrrolo[3,2-b]pyridin-1-yl}-2,4-difluorophenyl)propane-1-sulfonamide
Formula:	C28 H31 F2 N7 O3 S
SMILES:	O=C(C)N1CCC(CC1)N(C)c1ccc2n(cc(c3cncnc3)c2n1)c1c(F)ccc(NS(=O)(=O)CCC)c1F
InChi:	InChI=1S/C28H31F2N7O3S/c1-4-13-41(39,40)34-23-6-5-22(29)28(26(23)30)37-16-21(19-14-31-17-32-15-19)27-24(37)7-8-25(33-27)35(3)20-9-11-36(12-10-20)18(2)38/h5-8,14-17,20,34H,4,9-13H2,1-3H3
Definition date:	2019-10-31
Last modified:	2021-03-15
Release date:	2020-06-03
Identifier:	N-(3-{5-[(1-acetylpiperidin-4-yl)(methyl)amino]-3-(pyrimidin-5-yl)-1H-pyrrolo[3,2-b]pyridin-1-yl}-2,4-difluorophenyl)propane-1-sulfonamide

HH1

HH1
Name:	(3S)-TETRAHYDROFURAN-3-YL (1R)-3-{(2R)-4-[(1S,3S)-3-(2-AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL]-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL}-1-BENZYL-2-HYDROXYPROPYLCARBAMATE
Formula:	C37 H41 N3 O6
SMILES:	O=C(OC1CCOC1)NC(Cc2ccccc2)C(O)CC3(C(=O)C(=CN3)C5c4ccccc4C(CC(=O)N)C5)Cc6ccccc6
InChi:	InChI=1S/C37H41N3O6/c38-34(42)19-26-18-30(29-14-8-7-13-28(26)29)31-22-39-37(35(31)43,20-25-11-5-2-6-12-25)21-33(41)32(17-24-9-3-1-4-10-24)40-36(44)46-27-15-16-45-23-27/h1-14,22,26-27,30,32-33,39,41H,15-21,23H2,(H2,38,42)(H,40,44)/t26-,27+,30-,32+,33+,37+/m1/s1
Synonyms:	(S)-TETRAHYDROFURAN-3-YL (2S,3S)-4-((S)-4-((1R,3R)-3-(2-AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUTAN-2-YLCARBAMATE
Definition date:	2005-10-19
Last modified:	2021-03-13
Identifier:	(3S)-tetrahydrofuran-3-yl [(1S,2S)-3-{(2S)-4-[(1R,3R)-3-(2-amino-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]-2-benzyl-3-oxo-2,3-dihydro-1H-pyrrol-2-yl}-1-benzyl-2-hydroxypropyl]carbamate

D2R

D2R
Name:	6-{2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl}hex-5-ynoic acid
Formula:	C22 H23 N5 O3
SMILES:	O=C(O)CCCC#Cc1ccc(OC)cc1Cc2c(c3c(nc2)nc(nc3N)N)C
InChi:	InChI=1S/C22H23N5O3/c1-13-16(12-25-21-19(13)20(23)26-22(24)27-21)10-15-11-17(30-2)9-8-14(15)6-4-3-5-7-18(28)29/h8-9,11-12H,3,5,7,10H2,1-2H3,(H,28,29)(H4,23,24,25,26,27)
Synonyms:	2,4-Diamino--5-methyl-6-[2'-(4-carboxy-1-pentynyl)-5'-methoxybenzyl]pyrido[2,3-d]pyrimidine
Definition date:	2011-08-24
Last modified:	2021-03-13
Identifier:	6-{2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl}hex-5-ynoic acid

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