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G4J

G4J
Name:	[(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
Formula:	C18 H21 F2 N7 O
SMILES:	N(c1nc(ccn1)N2CC3N(C(C2)CC3)C(C4C(F)(C4)F)=O)c5cnn(C)c5
InChi:	InChI=1S/C18H21F2N7O/c1-25-8-11(7-22-25)23-17-21-5-4-15(24-17)26-9-12-2-3-13(10-26)27(12)16(28)14-6-18(14,19)20/h4-5,7-8,12-14H,2-3,6,9-10H2,1H3,(H,21,23,24)/t12-,13+,14-/m0/s1
Definition date:	2018-05-04
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	[(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

G5D

G5D
Name:	4-({4-[(1S,4S)-5-(cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl}amino)-N-ethylbenzamide
Formula:	C21 H23 N7 O2
SMILES:	N4(c1nc(ncc1)Nc2ccc(cc2)C(=O)NCC)C3CN(C(C3)C4)C(CC#N)=O
InChi:	InChI=1S/C21H23N7O2/c1-2-23-20(30)14-3-5-15(6-4-14)25-21-24-10-8-18(26-21)27-12-17-11-16(27)13-28(17)19(29)7-9-22/h3-6,8,10,16-17H,2,7,11-13H2,1H3,(H,23,30)(H,24,25,26)/t16-,17-/m0/s1
Definition date:	2018-05-04
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	4-({4-[(1S,4S)-5-(cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl}amino)-N-ethylbenzamide

DQ5

DQ5
Name:	2-[(~{E})-hydroxyiminomethyl]-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyridin-3-ol
Formula:	C23 H26 N4 O2
SMILES:	ON=Cc1nc(CCCCNc2c3CCCCc3nc4ccccc24)ccc1O
InChi:	InChI=1S/C23H26N4O2/c28-22-13-12-16(26-21(22)15-25-29)7-5-6-14-24-23-17-8-1-3-10-19(17)27-20-11-4-2-9-18(20)23/h1,3,8,10,12-13,15,28-29H,2,4-7,9,11,14H2,(H,24,27)/b25-15+
Definition date:	2018-01-26
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	2-[(~{E})-hydroxyiminomethyl]-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyridin-3-ol

HB7

HB7
Name:	N-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)-N-{[4-(hydroxycarbamoyl)phenyl]methyl}benzamide
Formula:	C26 H28 N4 O4
SMILES:	c1c(ccc(c1)N(C)C)C(=O)N(Cc2ccc(C(NO)=O)cc2)CC(=O)NCc3ccccc3
InChi:	InChI=1S/C26H28N4O4/c1-29(2)23-14-12-22(13-15-23)26(33)30(17-20-8-10-21(11-9-20)25(32)28-34)18-24(31)27-16-19-6-4-3-5-7-19/h3-15,34H,16-18H2,1-2H3,(H,27,31)(H,28,32)
Definition date:	2018-06-25
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	N-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)-N-{[4-(hydroxycarbamoyl)phenyl]methyl}benzamide

HBG

HBG
Name:	N-[2-(cyclohexylamino)-2-oxoethyl]-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-3,5-dimethylbenzamide
Formula:	C25 H31 N3 O4
SMILES:	Cc1cc(cc(c1)C)C(=O)N(CC(=O)NC2CCCCC2)Cc3ccc(C(NO)=O)cc3
InChi:	InChI=1S/C25H31N3O4/c1-17-12-18(2)14-21(13-17)25(31)28(16-23(29)26-22-6-4-3-5-7-22)15-19-8-10-20(11-9-19)24(30)27-32/h8-14,22,32H,3-7,15-16H2,1-2H3,(H,26,29)(H,27,30)
Definition date:	2018-06-25
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	N-[2-(cyclohexylamino)-2-oxoethyl]-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-3,5-dimethylbenzamide

HBJ

HBJ
Name:	4-(dimethylamino)-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-N-{2-[(4-methylphenyl)amino]-2-oxoethyl}benzamide
Formula:	C26 H28 N4 O4
SMILES:	C(c1ccc(cc1)CN(CC(Nc2ccc(C)cc2)=O)C(c3ccc(cc3)N(C)C)=O)(NO)=O
InChi:	InChI=1S/C26H28N4O4/c1-18-4-12-22(13-5-18)27-24(31)17-30(16-19-6-8-20(9-7-19)25(32)28-34)26(33)21-10-14-23(15-11-21)29(2)3/h4-15,34H,16-17H2,1-3H3,(H,27,31)(H,28,32)
Definition date:	2018-06-25
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	4-(dimethylamino)-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-N-{2-[(4-methylphenyl)amino]-2-oxoethyl}benzamide

HCJ

HCJ
Name:	(2S)-2-({[3'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]oxy}methyl)-2,3-dihydro-7H-[1,3]oxazolo[3,2-a]pyrimidin-7-one
Formula:	C20 H15 F3 N2 O3
SMILES:	C2N1C=CC(N=C1OC2COc3ccc(cc3)c4cc(ccc4)C(F)(F)F)=O
InChi:	InChI=1S/C20H15F3N2O3/c21-20(22,23)15-3-1-2-14(10-15)13-4-6-16(7-5-13)27-12-17-11-25-9-8-18(26)24-19(25)28-17/h1-10,17H,11-12H2/t17-/m0/s1
Definition date:	2018-06-25
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	(2S)-2-({[3'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]oxy}methyl)-2,3-dihydro-7H-[1,3]oxazolo[3,2-a]pyrimidin-7-one

J3A

J3A
Name:	6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
Formula:	C21 H25 N7
SMILES:	c4c([C@H]=Cc1nc(cc(n1)Nc2nnc(c2)C)N3CCN(C)CC3)cccc4
InChi:	InChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26)/b9-8+
Definition date:	2018-08-06
Last modified:	2018-08-17
Release date:	2018-08-22
Identifier:	6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine

JCT

JCT
Name:	biotinylated ruthenium cyclopentadienide
Formula:	C29 H28 N5 O5 Ru S
SMILES:	O.[Ru]OC(=O)c1cc(N2CCN(CC2)C(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)c5ccccc5n1.C6CCCC6
InChi:	InChI=1S/C24H29N5O4S.C5H5.H2O.Ru/c30-21(8-4-3-7-20-22-18(14-34-20)26-24(33)27-22)29-11-9-28(10-12-29)19-13-17(23(31)32)25-16-6-2-1-5-15(16)19
Definition date:	2018-01-12
Last modified:	2018-08-17
Release date:	2018-08-22

9QW

9QW
Name:	(4~{S})-5-(5-chloranyl-1-methyl-2-oxidanylidene-pyridin-3-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one
Formula:	C26 H24 Cl2 N6 O4
SMILES:	COc1ncc(c(OC)n1)c2nc3C(=O)N([CH](c4ccc(Cl)cc4)c3n2C(C)C)C5=CC(=CN(C)C5=O)Cl
InChi:	InChI=1S/C26H24Cl2N6O4/c1-13(2)33-21-19(30-22(33)17-11-29-26(38-5)31-23(17)37-4)25(36)34(18-10-16(28)12-32(3)24(18)35)20(21)14-6-8-15(27)9-7-14/h6-13,20H,1-5H3/t20-/m0/s1
Definition date:	2017-06-30
Last modified:	2018-08-17
Release date:	2018-08-22
Identifier:	(4~{S})-5-(5-chloranyl-1-methyl-2-oxidanylidene-pyridin-3-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one

9R5

9R5
Name:	[(2~{R})-6-chloranyl-2,3-dihydro-1,4-benzodioxin-2-yl]methanamine
Formula:	C9 H10 Cl N O2
SMILES:	NC[CH]1COc2cc(Cl)ccc2O1
InChi:	InChI=1S/C9H10ClNO2/c10-6-1-2-8-9(3-6)12-5-7(4-11)13-8/h1-3,7H,4-5,11H2/t7-/m1/s1
Definition date:	2017-06-30
Last modified:	2018-08-17
Release date:	2018-08-22
Identifier:	[(2~{R})-6-chloranyl-2,3-dihydro-1,4-benzodioxin-2-yl]methanamine

9RK

9RK
Name:	~{N}-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]furan-2-carboxamide
Formula:	C14 H13 N O4
SMILES:	O=C(NC[CH]1COc2ccccc2O1)c3occc3
InChi:	InChI=1S/C14H13NO4/c16-14(13-6-3-7-17-13)15-8-10-9-18-11-4-1-2-5-12(11)19-10/h1-7,10H,8-9H2,(H,15,16)/t10-/m1/s1
Definition date:	2017-07-03
Last modified:	2018-08-17
Release date:	2018-08-22
Identifier:	~{N}-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]furan-2-carboxamide

8HS

8HS
Name:	[(4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl dihydrogen phosphate
Formula:	C7 H14 N O8 P
SMILES:	CC1(OC(C(=O)NO)C(COP(O)(=O)O)O1)C
InChi:	InChI=1S/C7H14NO8P/c1-7(2)15-4(3-14-17(11,12)13)5(16-7)6(9)8-10/h4-5,10H,3H2,1-2H3,(H,8,9)(H2,11,12,13)/t4-,5-/m1/s1
Definition date:	2017-02-08
Last modified:	2018-08-17
Release date:	2018-08-22
Identifier:	[(4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl dihydrogen phosphate

9YT

9YT
Name:	(2~{S})-4-acetamido-2-azanyl-butanoic acid
Formula:	C6 H12 N2 O3
SMILES:	CC(=O)NCC[CH](N)C(O)=O
InChi:	InChI=1S/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1
Definition date:	2017-08-04
Last modified:	2018-08-17
Release date:	2018-08-22
Identifier:	(2~{S})-4-acetamido-2-azanyl-butanoic acid

BKH

BKH
Name:	(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
Formula:	C20 H16 Cl2 F3 N3 O4 S
SMILES:	OC[CH]1O[CH](Sc2ccc(Cl)c(Cl)c2)[CH](O)[CH]([CH]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4
InChi:	InChI=1S/C20H16Cl2F3N3O4S/c21-10-2-1-9(5-11(10)22)33-20-19(31)17(18(30)15(7-29)32-20)28-6-14(26-27-28)8-3-12(23)16(25)13(24)4-8/h1-6,15,17-20,29-31H,7H2/t15-,17+,18+,19-,20-/m1/s1
Definition date:	2017-10-10
Last modified:	2018-08-17
Release date:	2018-08-22
Identifier:	(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol

BKK

BKK
Name:	(2~{S},3~{R},4~{S},5~{R},6~{R})-2-(3-chlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
Formula:	C20 H17 Cl F3 N3 O4 S
SMILES:	OC[CH]1O[CH](Sc2cccc(Cl)c2)[CH](O)[CH]([CH]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4
InChi:	InChI=1S/C20H17ClF3N3O4S/c21-10-2-1-3-11(6-10)32-20-19(30)17(18(29)15(8-28)31-20)27-7-14(25-26-27)9-4-12(22)16(24)13(23)5-9/h1-7,15,17-20,28-30H,8H2/t15-,17+,18+,19-,20+/m1/s1
Definition date:	2017-10-10
Last modified:	2018-08-17
Release date:	2018-08-22
Identifier:	(2~{S},3~{R},4~{S},5~{R},6~{R})-2-(3-chlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol

BNB

BNB
Name:	N-[2-methyl-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-pyrazin-2-yl]phenyl]-4-(1-piperidyl)benzamide
Formula:	C36 H41 N7 O3
SMILES:	CN1CCN(CC1)C(=O)c2ccc(NC3=NC(=CN(C)C3=O)c4cccc(NC(=O)c5ccc(cc5)N6CCCCC6)c4C)cc2
InChi:	InChI=1S/C36H41N7O3/c1-25-30(8-7-9-31(25)39-34(44)26-12-16-29(17-13-26)42-18-5-4-6-19-42)32-24-41(3)36(46)33(38-32)37-28-14-10-27(11-15-28)35(45)43-22-20-40(2)21-23-43/h7-17,24H,4-6,18-23H2,1-3H3,(H,37,38)(H,39,44)
Definition date:	2017-10-11
Last modified:	2018-08-17
Release date:	2018-08-22
Identifier:	~{N}-[2-methyl-3-[4-methyl-6-[[4-(4-methylpiperazin-1-yl)carbonylphenyl]amino]-5-oxidanylidene-pyrazin-2-yl]phenyl]-4-piperidin-1-yl-benzamide

BOD

BOD
Name:	5-{4-[3-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl}pyrimidine-2,4-diamine
Formula:	C19 H22 N8 O
SMILES:	c1(c(cnc(N)n1)N4CCN(c2cc(ccc2)c3cnc(nc3)OC)CC4)N
InChi:	InChI=1S/C19H22N8O/c1-28-19-23-10-14(11-24-19)13-3-2-4-15(9-13)26-5-7-27(8-6-26)16-12-22-18(21)25-17(16)20/h2-4,9-12H,5-8H2,1H3,(H4,20,21,22,25)
Definition date:	2017-08-17
Last modified:	2018-08-17
Release date:	2018-08-22
Identifier:	5-{4-[3-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl}pyrimidine-2,4-diamine

BOJ

BOJ
Name:	5-(4-phenylpiperazin-1-yl)-6-propylpyrimidine-2,4-diamine
Formula:	C17 H24 N6
SMILES:	c3cc(N2CCN(c1c(CCC)nc(N)nc1N)CC2)ccc3
InChi:	InChI=1S/C17H24N6/c1-2-6-14-15(16(18)21-17(19)20-14)23-11-9-22(10-12-23)13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H4,18,19,20,21)
Definition date:	2017-08-17
Last modified:	2018-08-17
Release date:	2018-08-22
Identifier:	5-(4-phenylpiperazin-1-yl)-6-propylpyrimidine-2,4-diamine

BQA

BQA
Name:	N-[4-(4-bromophenyl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carbonyl]-3-cyclopropyl-L-alanine
Formula:	C26 H28 Br F3 N2 O3
SMILES:	N2(Cc1c(C(F)(F)F)cccc1)CCC(CC2)(c3ccc(cc3)Br)C(NC(CC4CC4)C(O)=O)=O
InChi:	InChI=1S/C26H28BrF3N2O3/c27-20-9-7-19(8-10-20)25(24(35)31-22(23(33)34)15-17-5-6-17)11-13-32(14-12-25)16-18-3-1-2-4-21(18)26(28,29)30/h1-4,7-10,17,22H,5-6,11-16H2,(H,31,35)(H,33,34)/t22-/m0/s1
Definition date:	2017-08-22
Last modified:	2018-08-17
Release date:	2018-08-22
Identifier:	N-[4-(4-bromophenyl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carbonyl]-3-cyclopropyl-L-alanine

BQV

BQV
Name:	N-(methylsulfonyl)-3-{[(thiophen-2-yl)sulfanyl]methyl}benzamide
Formula:	C13 H13 N O3 S3
SMILES:	c1c(scc1)SCc2cccc(C(NS(C)(=O)=O)=O)c2
InChi:	InChI=1S/C13H13NO3S3/c1-20(16,17)14-13(15)11-5-2-4-10(8-11)9-19-12-6-3-7-18-12/h2-8H,9H2,1H3,(H,14,15)
Definition date:	2017-08-23
Last modified:	2018-08-17
Release date:	2018-08-22
Identifier:	N-(methylsulfonyl)-3-{[(thiophen-2-yl)sulfanyl]methyl}benzamide

D1W

D1W
Name:	6-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{N}-[4-[(dimethylamino)methyl]phenyl]-2-methoxy-pyridin-3-amine
Formula:	C23 H25 N3 O3
SMILES:	COc1nc(ccc1Nc2ccc(CN(C)C)cc2)c3cccc4OCCOc34
InChi:	InChI=1S/C23H25N3O3/c1-26(2)15-16-7-9-17(10-8-16)24-20-12-11-19(25-23(20)27-3)18-5-4-6-21-22(18)29-14-13-28-21/h4-12,24H,13-15H2,1-3H3
Definition date:	2017-12-15
Last modified:	2018-08-17
Release date:	2018-08-22
Identifier:	6-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{N}-[4-[(dimethylamino)methyl]phenyl]-2-methoxy-pyridin-3-amine

D1Z

D1Z
Name:	~{N}-[[(3~{R})-5-[5-[[3-[(dimethylamino)methyl]phenyl]amino]-6-methoxy-pyridin-2-yl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide
Formula:	C30 H36 N4 O5
SMILES:	COc1nc(ccc1Nc2cccc(CN(C)C)c2)c3cccc4OC[CH](CNC(=O)C5CCOCC5)Oc34
InChi:	InChI=1S/C30H36N4O5/c1-34(2)18-20-6-4-7-22(16-20)32-26-11-10-25(33-30(26)36-3)24-8-5-9-27-28(24)39-23(19-38-27)17-31-29(35)21-12-14-37-15-13-21/h4-11,16,21,23,32H,12-15,17-19H2,1-3H3,(H,31,35)/t23-/m1/s1
Definition date:	2017-12-15
Last modified:	2018-08-17
Release date:	2018-08-22
Identifier:	~{N}-[[(3~{R})-5-[5-[[3-[(dimethylamino)methyl]phenyl]amino]-6-methoxy-pyridin-2-yl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide

D2Z

D2Z
Name:	2-[4-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenoxy]ethyl-dimethyl-azanium
Formula:	C20 H25 N2 O4
SMILES:	C[NH+](C)CCOc1ccc(cc1)C(=O)NC[CH]2COc3ccccc3O2
InChi:	InChI=1S/C20H24N2O4/c1-22(2)11-12-24-16-9-7-15(8-10-16)20(23)21-13-17-14-25-18-5-3-4-6-19(18)26-17/h3-10,17H,11-14H2,1-2H3,(H,21,23)/p+1/t17-/m1/s1
Definition date:	2017-12-15
Last modified:	2018-08-17
Release date:	2018-08-22
Identifier:	2-[4-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenoxy]ethyl-dimethyl-azanium

D9N

D9N
Name:	methyl 4-[[3-[5-[2-(4-ethylsulfonylphenyl)ethanoylamino]thiophen-3-yl]pyridin-2-yl]oxymethyl]benzoate
Formula:	C28 H26 N2 O6 S2
SMILES:	CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cccnc3OCc4ccc(cc4)C(=O)OC)cc1
InChi:	InChI=1S/C28H26N2O6S2/c1-3-38(33,34)23-12-8-19(9-13-23)15-25(31)30-26-16-22(18-37-26)24-5-4-14-29-27(24)36-17-20-6-10-21(11-7-20)28(32)35-2/h4-14,16,18H,3,15,17H2,1-2H3,(H,30,31)
Definition date:	2018-01-11
Last modified:	2018-08-17
Release date:	2018-08-22
Identifier:	methyl 4-[[3-[5-[2-(4-ethylsulfonylphenyl)ethanoylamino]thiophen-3-yl]pyridin-2-yl]oxymethyl]benzoate

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