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G9K

G9K
Name:	[2-(1H-indol-3-yl)-1H-imidazol-4-yl](8-methoxy-1,4-benzodioxin-6-yl)methanone
Formula:	C21 H15 N3 O4
SMILES:	COc2c1c(OC=CO1)cc(c2)C(c3cnc(n3)c5c4c(cccc4)nc5)=O
InChi:	InChI=1S/C21H15N3O4/c1-26-17-8-12(9-18-20(17)28-7-6-27-18)19(25)16-11-23-21(24-16)14-10-22-15-5-3-2-4-13(14)15/h2-11,22H,1H3,(H,23,24)
Definition date:	2018-04-27
Last modified:	2018-09-07
Release date:	2018-09-12
Identifier:	[2-(1H-indol-3-yl)-1H-imidazol-4-yl](8-methoxy-1,4-benzodioxin-6-yl)methanone

GXD

GXD
Name:	4-(2,6-dichlorophenyl)-2,4-dioxobutanoic acid
Formula:	C10 H6 Cl2 O4
SMILES:	c1(cccc(Cl)c1C(CC(C(O)=O)=O)=O)Cl
InChi:	InChI=1S/C10H6Cl2O4/c11-5-2-1-3-6(12)9(5)7(13)4-8(14)10(15)16/h1-3H,4H2,(H,15,16)
Definition date:	2018-06-01
Last modified:	2018-08-31
Release date:	2018-09-05
Identifier:	4-(2,6-dichlorophenyl)-2,4-dioxobutanoic acid

GXG

GXG
Name:	4-(2,6-difluorophenyl)-2,4-dioxobutanoic acid
Formula:	C10 H6 F2 O4
SMILES:	c1(cccc(c1C(CC(C(O)=O)=O)=O)F)F
InChi:	InChI=1S/C10H6F2O4/c11-5-2-1-3-6(12)9(5)7(13)4-8(14)10(15)16/h1-3H,4H2,(H,15,16)
Definition date:	2018-06-01
Last modified:	2018-08-31
Release date:	2018-09-05
Identifier:	4-(2,6-difluorophenyl)-2,4-dioxobutanoic acid

GXM

GXM
Name:	(2Z)-2-hydroxy-4-(2-nitrophenyl)-4-oxobut-2-enoic acid
Formula:	C10 H7 N O6
SMILES:	c1(ccccc1C([C@H]=C(C(O)=O)O)=O)[N+]([O-])=O
InChi:	InChI=1S/C10H7NO6/c12-8(5-9(13)10(14)15)6-3-1-2-4-7(6)11(16)17/h1-5,13H,(H,14,15)/b9-5-
Definition date:	2018-06-04
Last modified:	2018-08-31
Release date:	2018-09-05
Identifier:	(2Z)-2-hydroxy-4-(2-nitrophenyl)-4-oxobut-2-enoic acid

GZ4

GZ4
Name:	7,8-dimethyl-2,4-dioxo-10-(3-phenylpropyl)-1,2,3,4-tetrahydrobenzo[g]pteridin-10-ium
Formula:	C21 H21 N4 O2
SMILES:	c13C(NC(=O)Nc1[n+](c2cc(C)c(cc2n3)C)CCCc4ccccc4)=O
InChi:	InChI=1S/C21H20N4O2/c1-13-11-16-17(12-14(13)2)25(10-6-9-15-7-4-3-5-8-15)19-18(22-16)20(26)24-21(27)23-19/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,24,26,27)/p+1
Definition date:	2018-06-06
Last modified:	2018-08-31
Release date:	2018-09-05
Identifier:	7,8-dimethyl-2,4-dioxo-10-(3-phenylpropyl)-1,2,3,4-tetrahydrobenzo[g]pteridin-10-ium

GZ7

GZ7
Name:	10-(6-carboxyhexyl)-8-(cyclopentylamino)-2,4-dihydroxy-7-methylbenzo[g]pteridin-10-ium
Formula:	C23 H30 N5 O4
SMILES:	c1(c2c(nc(n1)O)[n+](CCCCCCC(=O)O)c3cc(c(cc3n2)C)NC4CCCC4)O
InChi:	InChI=1S/C23H29N5O4/c1-14-12-17-18(13-16(14)24-15-8-5-6-9-15)28(11-7-3-2-4-10-19(29)30)21-20(25-17)22(31)27-23(32)26-21/h12-13,15H,2-11H2,1H3,(H3,24,26,27,29,30,31,32)/p+1
Definition date:	2018-06-06
Last modified:	2018-08-31
Release date:	2018-09-05
Identifier:	10-(6-carboxyhexyl)-8-(cyclopentylamino)-2,4-dihydroxy-7-methylbenzo[g]pteridin-10-ium

GZG

GZG
Name:	4-{benzyl[2-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)ethyl]amino}butanoic acid
Formula:	C25 H27 N5 O4
SMILES:	C(N(Cc1ccccc1)CCCC(=O)O)CN3c4c(N=C2C(NC(=O)N=C23)=O)cc(c(c4)C)C
InChi:	InChI=1S/C25H27N5O4/c1-16-13-19-20(14-17(16)2)30(23-22(26-19)24(33)28-25(34)27-23)12-11-29(10-6-9-21(31)32)15-18-7-4-3-5-8-18/h3-5,7-8,13-14H,6,9-12,15H2,1-2H3,(H,31,32)(H,28,33,34)
Definition date:	2018-06-06
Last modified:	2018-08-31
Release date:	2018-09-05
Identifier:	4-{benzyl[2-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)ethyl]amino}butanoic acid

GZV

GZV
Name:	(2Z)-4-(2,6-difluoro-3-methylphenyl)-2-hydroxy-4-oxobut-2-enoic acid
Formula:	C11 H8 F2 O4
SMILES:	C(/C(c1c(ccc(C)c1F)F)=O)=C(C(O)=O)O
InChi:	InChI=1S/C11H8F2O4/c1-5-2-3-6(12)9(10(5)13)7(14)4-8(15)11(16)17/h2-4,15H,1H3,(H,16,17)/b8-4-
Definition date:	2018-06-08
Last modified:	2018-08-31
Release date:	2018-09-05
Identifier:	(2Z)-4-(2,6-difluoro-3-methylphenyl)-2-hydroxy-4-oxobut-2-enoic acid

VT0

VT0
Name:	{[(2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid)
Formula:	C13 H13 N3 O6 P2 S
SMILES:	O=P(O)(O)C(P(=O)(O)O)Nc1nc(nc2c1ccs2)c3ccccc3
InChi:	InChI=1S/C13H13N3O6P2S/c17-23(18,19)13(24(20,21)22)16-11-9-6-7-25-12(9)15-10(14-11)8-4-2-1-3-5-8/h1-7,13H,(H,14,15,16)(H2,17,18,19)(H2,20,21,22)
Definition date:	2018-01-16
Last modified:	2018-08-31
Release date:	2018-09-05
Identifier:	{[(2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid)

TTW

TTW
Name:	5'-O-[hydroxy{[hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]thymidine
Formula:	C10 H18 N3 O13 P3
SMILES:	O=C1C(=CN(C(N1)=O)C2CC(C(O2)COP(OP(NP(=O)(O)O)(O)=O)(O)=O)O)C
InChi:	InChI=1S/C10H18N3O13P3/c1-5-3-13(10(16)11-9(5)15)8-2-6(14)7(25-8)4-24-29(22,23)26-28(20,21)12-27(17,18)19/h3,6-8,14H,2,4H2,1H3,(H,22,23)(H,11,15,16)(H4,12,17,18,19,20,21)/t6-,7+,8+/m0/s1
Definition date:	2017-12-19
Last modified:	2018-08-31
Release date:	2018-09-05
Identifier:	5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]thymidine

HRA

HRA
Name:	1,5-anhydro-2-{[5-(2-chloro-4-phenoxybenzene-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2,3,4-trideoxy-D-erythro-hexitol
Formula:	C25 H23 Cl N4 O4
SMILES:	C1CC(CO)OCC1Nc5c4c(C(c3ccc(Oc2ccccc2)cc3Cl)=O)cnc4ncn5
InChi:	InChI=1S/C25H23ClN4O4/c26-21-10-17(34-16-4-2-1-3-5-16)8-9-19(21)23(32)20-11-27-24-22(20)25(29-14-28-24)30-15-6-7-18(12-31)33-13-15/h1-5,8-11,14-15,18,31H,6-7,12-13H2,(H2,27,28,29,30)/t15-,18+/m1/s1
Definition date:	2018-07-18
Last modified:	2018-08-31
Release date:	2018-09-05
Identifier:	1,5-anhydro-2-{[5-(2-chloro-4-phenoxybenzene-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2,3,4-trideoxy-D-erythro-hexitol

J9D

J9D
Name:	4-({4-amino-6-[4-(2-hydroxyethyl)-1H-imidazol-1-yl]pyrimidin-2-yl}amino)benzonitrile
Formula:	C16 H15 N7 O
SMILES:	c3(nc(Nc1ccc(cc1)C#N)nc(n2cnc(CCO)c2)c3)N
InChi:	InChI=1S/C16H15N7O/c17-8-11-1-3-12(4-2-11)20-16-21-14(18)7-15(22-16)23-9-13(5-6-24)19-10-23/h1-4,7,9-10,24H,5-6H2,(H3,18,20,21,22)
Definition date:	2018-08-24
Last modified:	2018-08-31
Release date:	2018-09-05
Identifier:	4-({4-amino-6-[4-(2-hydroxyethyl)-1H-imidazol-1-yl]pyrimidin-2-yl}amino)benzonitrile

9UO

9UO
Name:	6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
Formula:	C14 H13 Cl F6 N6
SMILES:	c1(nc(NC(C)C(F)(F)F)nc(n1)NC(C)C(F)(F)F)c2nc(Cl)ccc2
InChi:	InChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7-/m1/s1
Definition date:	2018-08-06
Last modified:	2018-08-31
Release date:	2018-09-05
Identifier:	6-(6-chloropyridin-2-yl)-N~2~,N~4~-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine

A9W

A9W
Name:	[3-chloranyl-4-(5-methyl-2-oxidanyl-phenyl)phenyl]methylazanium
Formula:	C14 H15 Cl N O
SMILES:	Cc1ccc(O)c(c1)c2ccc(C[NH3+])cc2Cl
InChi:	InChI=1S/C14H14ClNO/c1-9-2-5-14(17)12(6-9)11-4-3-10(8-16)7-13(11)15/h2-7,17H,8,16H2,1H3/p+1
Definition date:	2017-08-18
Last modified:	2018-08-31
Release date:	2018-09-05
Identifier:	[3-chloranyl-4-(5-methyl-2-oxidanyl-phenyl)phenyl]methylazanium

54B

54B
Name:	1-ethyl-3-[5-[2-[(1S,5R)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-(2-oxidanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-3-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridin-2-yl]urea
Formula:	C26 H26 F3 N9 O3 S
SMILES:	CCNC(=O)Nc1cc(c2scc(n2)C(F)(F)F)c(cn1)c3cc(cnc3N4[CH]5CC[CH]4CN(C)C5)C6=NNC(=O)O6
InChi:	InChI=1S/C26H26F3N9O3S/c1-3-30-24(39)34-20-7-17(23-33-19(12-42-23)26(27,28)29)18(9-31-20)16-6-13(22-35-36-25(40)41-22)8-32-21(16)38-14-4-5-15(38)11-37(2)10-14/h6-9,12,14-15H,3-5,10-11H2,1-2H3,(H,36,40)(H2,30,31,34,39)/t14-,15+
Definition date:	2015-07-23
Last modified:	2018-08-31
Release date:	2018-09-05
Identifier:	1-ethyl-3-[5-[2-[(1S,5R)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-(2-oxidanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-3-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridin-2-yl]urea

8SF

8SF
Name:	1-phenyl-5-propan-2-ylsulfanyl-1,2,3,4-tetrazole
Formula:	C10 H12 N4 S
SMILES:	CC(C)Sc1nnnn1c2ccccc2
InChi:	InChI=1S/C10H12N4S/c1-8(2)15-10-11-12-13-14(10)9-6-4-3-5-7-9/h3-8H,1-2H3
Definition date:	2017-09-09
Last modified:	2018-08-31
Release date:	2018-09-05
Identifier:	1-phenyl-5-propan-2-ylsulfanyl-1,2,3,4-tetrazole

8SL

8SL
Name:	3-[(4-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-4-(phenylmethyl)-1,2,4-triazole
Formula:	C21 H25 N3 O S
SMILES:	COc1ccc(CSc2nnc(CC(C)C)n2Cc3ccccc3)cc1
InChi:	InChI=1S/C21H25N3OS/c1-16(2)13-20-22-23-21(24(20)14-17-7-5-4-6-8-17)26-15-18-9-11-19(25-3)12-10-18/h4-12,16H,13-15H2,1-3H3
Definition date:	2017-09-09
Last modified:	2018-08-31
Release date:	2018-09-05
Identifier:	3-[(4-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-4-(phenylmethyl)-1,2,4-triazole

8ZR

8ZR
Name:	~{N},~{N},12-trimethyl-3$l^{3}-thia-1$l^{4},5,6$l^{4}-triaza-2$l^{3}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,6,9,11-pentaen-4-amine
Formula:	C10 H14 Cu N4 S
SMILES:	[Cu].CN(C)C(=S)NN=Cc1cccc(C)n1
InChi:	InChI=1S/C10H14N4S.Cu/c1-8-5-4-6-9(12-8)7-11-13-10(15)14(2)3
Definition date:	2017-11-14
Last modified:	2018-08-31
Release date:	2018-09-05
Identifier:	~{N},~{N},12-trimethyl-3$l^{3}-thia-1$l^{4},5,6$l^{4}-triaza-2$l^{3}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,6,9,11-pentaen-4-amine

93C

93C
Name:	N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
Formula:	C20 H17 N5 O2
SMILES:	c1ccnc(c1)c4ncc(C(=O)Nc3ccc(N2C(=O)CCC2)cc3)cn4
InChi:	InChI=1S/C20H17N5O2/c26-18-5-3-11-25(18)16-8-6-15(7-9-16)24-20(27)14-12-22-19(23-13-14)17-4-1-2-10-21-17/h1-2,4,6-10,12-13H,3,5,11H2,(H,24,27)
Definition date:	2017-12-07
Last modified:	2018-08-31
Release date:	2018-09-05
Identifier:	N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide

C0V

C0V
Name:	(2Z)-2-hydroxy-4-(naphthalen-2-yl)-4-oxobut-2-enoic acid
Formula:	C14 H10 O4
SMILES:	c2cc1ccccc1cc2C([C@H]=C(C(O)=O)O)=O
InChi:	InChI=1S/C14H10O4/c15-12(8-13(16)14(17)18)11-6-5-9-3-1-2-4-10(9)7-11/h1-8,16H,(H,17,18)/b13-8-
Definition date:	2017-09-07
Last modified:	2018-08-31
Release date:	2018-09-05
Identifier:	(2Z)-2-hydroxy-4-(naphthalen-2-yl)-4-oxobut-2-enoic acid

CQS

CQS
Name:	2-(6-amino-9H-purin-9-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
Formula:	C15 H17 N7 O3 S
SMILES:	C(NCCc1ccc(cc1)S(N)(=O)=O)(Cn3cnc2c3ncnc2N)=O
InChi:	InChI=1S/C15H17N7O3S/c16-14-13-15(20-8-19-14)22(9-21-13)7-12(23)18-6-5-10-1-3-11(4-2-10)26(17,24)25/h1-4,8-9H,5-7H2,(H,18,23)(H2,16,19,20)(H2,17,24,25)
Definition date:	2017-09-29
Last modified:	2018-08-31
Release date:	2018-09-05
Identifier:	2-(6-amino-9H-purin-9-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

CWQ

CWQ
Name:	2-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl-(8-oxidanylquinolin-2-yl)carbonyl-amino]ethyl-dimethyl-azanium
Formula:	C29 H37 N4 O2
SMILES:	C[NH+](C)CCN(C[CH]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5cccc(O)c5n4
InChi:	InChI=1S/C29H36N4O2/c1-31(2)15-16-33(29(35)26-13-12-22-10-5-11-27(34)28(22)30-26)20-21-7-6-14-32(19-21)25-17-23-8-3-4-9-24(23)18-25/h3-5,8-13,21,25,34H,6-7,14-20H2,1-2H3/p+1/t21-/m1/s1
Definition date:	2017-12-12
Last modified:	2018-08-31
Release date:	2018-09-05
Identifier:	2-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl-(8-oxidanylquinolin-2-yl)carbonyl-amino]ethyl-dimethyl-azanium

D1Y

D1Y
Name:	(2Z)-4-(2-chloro-4-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid
Formula:	C10 H7 Cl O5
SMILES:	c1cc(O)cc(c1C([C@H]=C(C(O)=O)O)=O)Cl
InChi:	InChI=1S/C10H7ClO5/c11-7-3-5(12)1-2-6(7)8(13)4-9(14)10(15)16/h1-4,12,14H,(H,15,16)/b9-4-
Definition date:	2017-10-13
Last modified:	2018-08-31
Release date:	2018-09-05
Identifier:	(2Z)-4-(2-chloro-4-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid

D2W

D2W
Name:	4-[2-(dimethylamino)ethoxy]-~{N}-[[(3~{R})-5-(6-methoxypyridin-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
Formula:	C26 H29 N3 O5
SMILES:	COc1cccc(n1)c2cccc3OC[CH](CNC(=O)c4ccc(OCCN(C)C)cc4)Oc23
InChi:	InChI=1S/C26H29N3O5/c1-29(2)14-15-32-19-12-10-18(11-13-19)26(30)27-16-20-17-33-23-8-4-6-21(25(23)34-20)22-7-5-9-24(28-22)31-3/h4-13,20H,14-17H2,1-3H3,(H,27,30)/t20-/m1/s1
Definition date:	2017-12-15
Last modified:	2018-08-31
Release date:	2018-09-05
Identifier:	4-[2-(dimethylamino)ethoxy]-~{N}-[[(3~{R})-5-(6-methoxypyridin-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide

BXS

BXS
Name:	(2Z)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-4-oxobut-2-enoic acid
Formula:	C12 H10 O6
SMILES:	c1c(C([C@H]=C(C(O)=O)O)=O)cc2c(c1)OCCO2
InChi:	InChI=1S/C12H10O6/c13-8(6-9(14)12(15)16)7-1-2-10-11(5-7)18-4-3-17-10/h1-2,5-6,14H,3-4H2,(H,15,16)/b9-6-
Definition date:	2017-09-01
Last modified:	2018-08-31
Release date:	2018-09-05
Identifier:	(2Z)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-4-oxobut-2-enoic acid

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