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8WZ

8WZ
Name:	7-(furan-2-yl)-5-methyl-1,3-benzoxazol-2-amine
Formula:	C12 H10 N2 O2
SMILES:	Cc1cc2nc(N)oc2c(c1)c3occc3
InChi:	InChI=1S/C12H10N2O2/c1-7-5-8(10-3-2-4-15-10)11-9(6-7)14-12(13)16-11/h2-6H,1H3,(H2,13,14)
Definition date:	2017-03-21
Last modified:	2017-09-29
Release date:	2017-10-04
Identifier:	7-(furan-2-yl)-5-methyl-1,3-benzoxazol-2-amine

TJ3

TJ3
Name:	5-[[5-chloranyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one
Formula:	C17 H15 Cl N6 O
SMILES:	Cc1cc(C)n(n1)c2ncc(Cl)c(Nc3ccc4NC(=O)Cc4c3)n2
InChi:	InChI=1S/C17H15ClN6O/c1-9-5-10(2)24(23-9)17-19-8-13(18)16(22-17)20-12-3-4-14-11(6-12)7-15(25)21-14/h3-6,8H,7H2,1-2H3,(H,21,25)(H,19,20,22)
Definition date:	2017-01-18
Last modified:	2017-09-29
Release date:	2017-10-04
Identifier:	5-[[5-chloranyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one

9FS

9FS
Name:	5-{5-[(1R,5S,6r)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-(propan-2-yl)-1H-pyrazol-3-yl}-3-(trifluoromethyl)pyridin-2-amine
Formula:	C20 H24 F3 N5 O
SMILES:	c1nc(c(C(F)(F)F)cc1c2cc(n(C(C)C)n2)C3C4C3CN(C4)C5COC5)N
InChi:	InChI=1S/C20H24F3N5O/c1-10(2)28-17(18-13-6-27(7-14(13)18)12-8-29-9-12)4-16(26-28)11-3-15(20(21,22)23)19(24)25-5-11/h3-5,10,12-14,18H,6-9H2,1-2H3,(H2,24,25)/t13-,14+,18+
Definition date:	2017-05-08
Last modified:	2017-09-29
Release date:	2017-10-04
Identifier:	5-{5-[(1R,5S,6r)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-(propan-2-yl)-1H-pyrazol-3-yl}-3-(trifluoromethyl)pyridin-2-amine

9FV

9FV
Name:	5-{5-[1-(oxetan-3-yl)piperidin-4-yl]-1-(propan-2-yl)-1H-pyrazol-3-yl}-3-(trifluoromethyl)pyridin-2-amine
Formula:	C20 H26 F3 N5 O
SMILES:	c1nc(c(C(F)(F)F)cc1c2cc(n(C(C)C)n2)C3CCN(CC3)C4COC4)N
InChi:	InChI=1S/C20H26F3N5O/c1-12(2)28-18(13-3-5-27(6-4-13)15-10-29-11-15)8-17(26-28)14-7-16(20(21,22)23)19(24)25-9-14/h7-9,12-13,15H,3-6,10-11H2,1-2H3,(H2,24,25)
Definition date:	2017-05-08
Last modified:	2017-09-29
Release date:	2017-10-04
Identifier:	5-{5-[1-(oxetan-3-yl)piperidin-4-yl]-1-(propan-2-yl)-1H-pyrazol-3-yl}-3-(trifluoromethyl)pyridin-2-amine

XOS

XOS
Name:	3-[(E)-2-(4-hydroxyphenyl)ethenyl]benzoic acid
Formula:	C15 H12 O3
SMILES:	c1c(C(O)=O)cc(cc1)[C@H]=[C@H]c2ccc(cc2)O
InChi:	InChI=1S/C15H12O3/c16-14-8-6-11(7-9-14)4-5-12-2-1-3-13(10-12)15(17)18/h1-10,16H,(H,17,18)/b5-4+
Definition date:	2016-12-07
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	3-[(E)-2-(4-hydroxyphenyl)ethenyl]benzoic acid

XBS

XBS
Name:	3-[(E)-2-(4-boronophenyl)ethenyl]benzoic acid
Formula:	C15 H13 B O4
SMILES:	c2c(cc(C=Cc1ccc(B(O)O)cc1)cc2)C(O)=O
InChi:	InChI=1S/C15H13BO4/c17-15(18)13-3-1-2-12(10-13)5-4-11-6-8-14(9-7-11)16(19)20/h1-10,19-20H,(H,17,18)/b5-4+
Definition date:	2016-12-07
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	3-[(E)-2-(4-boronophenyl)ethenyl]benzoic acid

XLB

XLB
Name:	3-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]benzoic acid
Formula:	C15 H12 B Cl O4
SMILES:	c2c(cc(C=Cc1c(cc(B(O)O)cc1)Cl)cc2)C(O)=O
InChi:	InChI=1S/C15H12BClO4/c17-14-9-13(16(20)21)7-6-11(14)5-4-10-2-1-3-12(8-10)15(18)19/h1-9,20-21H,(H,18,19)/b5-4+
Definition date:	2016-12-07
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	3-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]benzoic acid

XLO

XLO
Name:	3-[(E)-2-(2-chloro-4-hydroxyphenyl)ethenyl]benzoic acid
Formula:	C15 H11 Cl O3
SMILES:	c2ccc(C=Cc1c(cc(cc1)O)Cl)cc2C(O)=O
InChi:	InChI=1S/C15H11ClO3/c16-14-9-13(17)7-6-11(14)5-4-10-2-1-3-12(8-10)15(18)19/h1-9,17H,(H,18,19)/b5-4+
Definition date:	2016-12-07
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	3-[(E)-2-(2-chloro-4-hydroxyphenyl)ethenyl]benzoic acid

747

747
Name:	(5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-2-[(E)-(hydroxyimino)methyl]-3-methyl-3,5-dihydro-4H-imidazol-4-one
Formula:	C12 H9 F2 N3 O3
SMILES:	Fc2cc([C@H]=C1C(=O)N(C(=N1)C=NO)C)cc(c2O)F
InChi:	InChI=1S/C12H9F2N3O3/c1-17-10(5-15-20)16-9(12(17)19)4-6-2-7(13)11(18)8(14)3-6/h2-5,18,20H,1H3/b9-4-,15-5+
Definition date:	2016-08-22
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	(5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-2-[(E)-(hydroxyimino)methyl]-3-methyl-3,5-dihydro-4H-imidazol-4-one

7BV

7BV
Name:	(4S)-2-[6-(azepan-1-yl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
Formula:	C17 H19 N3 O2 S2
SMILES:	OC(=O)[CH]1CSC(=N1)c2sc3cc(ccc3n2)N4CCCCCC4
InChi:	InChI=1S/C17H19N3O2S2/c21-17(22)13-10-23-15(19-13)16-18-12-6-5-11(9-14(12)24-16)20-7-3-1-2-4-8-20/h5-6,9,13H,1-4,7-8,10H2,(H,21,22)/t13-/m1/s1
Definition date:	2016-09-30
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	(4~{S})-2-[6-(azepan-1-yl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

7DV

7DV
Name:	2-methylbenzene-1,4-diol
Formula:	C7 H8 O2
SMILES:	Cc1cc(O)ccc1O
InChi:	InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3
Definition date:	2016-10-12
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	2-methylbenzene-1,4-diol

7E7

7E7
Name:	3-methyl-6-(1-methyl-5-phenoxy-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
Formula:	C16 H14 N6 O
SMILES:	Cn1ncc(c1Oc2ccccc2)c3ccc4nnc(C)n4n3
InChi:	InChI=1S/C16H14N6O/c1-11-18-19-15-9-8-14(20-22(11)15)13-10-17-21(2)16(13)23-12-6-4-3-5-7-12/h3-10H,1-2H3
Definition date:	2016-10-14
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	3-methyl-6-(1-methyl-5-phenoxy-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine

7EA

7EA
Name:	6-(3,4-dimethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
Formula:	C14 H14 N4 O2
SMILES:	COc1ccc(cc1OC)c2ccc3nnc(C)n3n2
InChi:	InChI=1S/C14H14N4O2/c1-9-15-16-14-7-5-11(17-18(9)14)10-4-6-12(19-2)13(8-10)20-3/h4-8H,1-3H3
Definition date:	2016-10-14
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	6-(3,4-dimethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine

7VG

7VG
Name:	{3-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid
Formula:	C14 H12 B Cl O4
SMILES:	c1(B(O)O)cc(c(cc1)[C@H]=[C@H]c2cc(cc(c2)O)O)Cl
InChi:	InChI=1S/C14H12BClO4/c16-14-7-11(15(19)20)4-3-10(14)2-1-9-5-12(17)8-13(18)6-9/h1-8,17-20H/b2-1+
Definition date:	2016-12-07
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	{3-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid

9L2

9L2
Name:	(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(4-phenyl-1~{H}-imidazol-2-yl)oxane-3,4-diol
Formula:	C15 H19 N3 O4
SMILES:	N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1c2[nH]cc(n2)c3ccccc3
InChi:	InChI=1S/C15H19N3O4/c16-11-13(21)12(20)10(7-19)22-14(11)15-17-6-9(18-15)8-4-2-1-3-5-8/h1-6,10-14,19-21H,7,16H2,(H,17,18)/t10-,11-,12-,13-,14-/m1/s1
Definition date:	2017-05-31
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(4-phenyl-1~{H}-imidazol-2-yl)oxane-3,4-diol

9L8

9L8
Name:	(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(3-naphthalen-2-yl-1~{H}-1,2,4-triazol-5-yl)oxane-3,4-diol
Formula:	C18 H20 N4 O4
SMILES:	N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1c2[nH]nc(n2)c3ccc4ccccc4c3
InChi:	InChI=1S/C18H20N4O4/c19-13-15(25)14(24)12(8-23)26-16(13)18-20-17(21-22-18)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-16,23-25H,8,19H2,(H,20,21,22)/t12-,13-,14-,15-,16-/m1/s1
Definition date:	2017-06-01
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(3-naphthalen-2-yl-1~{H}-1,2,4-triazol-5-yl)oxane-3,4-diol

9LB

9LB
Name:	(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(5-phenyl-4~{H}-1,2,4-triazol-3-yl)oxane-3,4-diol
Formula:	C14 H18 N4 O4
SMILES:	N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1c2[nH]c(nn2)c3ccccc3
InChi:	InChI=1S/C14H18N4O4/c15-9-11(21)10(20)8(6-19)22-12(9)14-16-13(17-18-14)7-4-2-1-3-5-7/h1-5,8-12,19-21H,6,15H2,(H,16,17,18)/t8-,9-,10-,11-,12-/m1/s1
Definition date:	2017-06-01
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(5-phenyl-4~{H}-1,2,4-triazol-3-yl)oxane-3,4-diol

9LE

9LE
Name:	(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(4-naphthalen-2-yl-1~{H}-imidazol-2-yl)oxane-3,4-diol
Formula:	C19 H21 N3 O4
SMILES:	N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1c2[nH]cc(n2)c3ccc4ccccc4c3
InChi:	InChI=1S/C19H21N3O4/c20-15-17(25)16(24)14(9-23)26-18(15)19-21-8-13(22-19)12-6-5-10-3-1-2-4-11(10)7-12/h1-8,14-18,23-25H,9,20H2,(H,21,22)/t14-,15-,16-,17-,18-/m1/s1
Definition date:	2017-06-01
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(4-naphthalen-2-yl-1~{H}-imidazol-2-yl)oxane-3,4-diol

9UE

9UE
Name:	Jasplakinolide
Formula:	C36 H45 Br N4 O6
SMILES:	C[CH]1C[CH](C)C=C(C)C[CH](C)C(=O)N[CH](C)C(=O)N(C)[CH](Cc2c(Br)[nH]c3ccccc23)C(=O)N[CH](CC(=O)O1)c4ccc(O)cc4
InChi:	InChI=1S/C36H45BrN4O6/c1-20-15-21(2)17-23(4)47-32(43)19-30(25-11-13-26(42)14-12-25)40-35(45)31(18-28-27-9-7-8-10-29(27)39-33(28)37)41(6)36(46)24(5)38-34(44)22(3)16-20/h7-15,21-24,30-31,39,42H,16-19H2,1-6H3,(H,38,44)(H,40,45)/b20-15+/t21-,22-,23-,24-,30+,31+/m0/s1
Definition date:	2017-07-13
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	(4~{R},7~{R},10~{S},13~{S},15~{E},17~{R},19~{S})-7-[(2-bromanyl-1~{H}-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone

M39

M39
Name:	6-{[(3-fluorophenyl)methyl]sulfanyl}-5-(2-methylphenyl)-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:	C19 H15 F N4 O S
SMILES:	O=C2c1cnnc1N=C(N2c3ccccc3C)SCc4cc(F)ccc4
InChi:	InChI=1S/C19H15FN4OS/c1-12-5-2-3-8-16(12)24-18(25)15-10-21-23-17(15)22-19(24)26-11-13-6-4-7-14(20)9-13/h2-10H,11H2,1H3,(H,21,23)
Definition date:	2016-09-22
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	6-{[(3-fluorophenyl)methyl]sulfanyl}-5-(2-methylphenyl)-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

7P7

7P7
Name:	N-[6-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)hexyl]-2-(4-{2-[N-(1,1-dioxo-1lambda~6~-thian-4-yl)carbamimidoyl]-5-methyl-4-oxo-4,5-dihydrothieno[3,2-c]pyridin-7-yl}-2-methoxyphenoxy)acetamide
Formula:	C42 H46 N6 O11 S2
SMILES:	c57c(C(c1ccc(c(c1)OC)OCC(NCCCCCCOc2c4c(ccc2)C(N(C3CCC(=O)NC3=O)C4=O)=O)=O)=CN(C5=O)C)sc(C(=N)NC6CCS(=O)(=O)CC6)c7
InChi:	InChI=1S/C42H46N6O11S2/c1-47-22-28(37-27(40(47)52)21-33(60-37)38(43)45-25-14-18-61(55,56)19-15-25)24-10-12-30(32(20-24)57-2)59-23-35(50)44-16-5-3-4-6-17-58-31-9-7-8-26-36(31)42(54)48(41(26)53)29-11-13-34(49)46-39(29)51/h7-10,12,20-22,25,29H,3-6,11,13-19,23H2,1-2H3,(H2,43,45)(H,44,50)(H,46,49,51)/t29-/m0/s1
Definition date:	2016-11-28
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	N-[6-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)hexyl]-2-(4-{2-[N-(1,1-dioxo-1lambda~6~-thian-4-yl)carbamimidoyl]-5-methyl-4-oxo-4,5-dihydrothieno[3,2-c]pyridin-7-yl}-2-methoxyphenoxy)acetamide

7UV

7UV
Name:	(3-{(E)-2-[2-chloro-4-(hydroxyboranyl)phenyl]ethenyl}phenyl)boronic acid
Formula:	C14 H13 B2 Cl O3
SMILES:	c1(BO)ccc(c(c1)Cl)[C@H]=[C@H]c2cc(ccc2)B(O)O
InChi:	InChI=1S/C14H13B2ClO3/c17-14-9-12(15-18)7-6-11(14)5-4-10-2-1-3-13(8-10)16(19)20/h1-9,15,18-20H/b5-4+
Definition date:	2016-12-06
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	(3-{(E)-2-[2-chloro-4-(hydroxyboranyl)phenyl]ethenyl}phenyl)boronic acid

NV4

NV4
Name:	(5R,5aR,8aS,9R)-9-[(4H-1,2,4-triazol-3-yl)sulfanyl]-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one
Formula:	C24 H23 N3 O7 S
SMILES:	c25c(C(C1C(COC1=O)C2Sc3ncnn3)c4cc(c(c(c4)OC)OC)OC)cc6c(c5)OCO6
InChi:	InChI=1S/C24H23N3O7S/c1-29-17-4-11(5-18(30-2)21(17)31-3)19-12-6-15-16(34-10-33-15)7-13(12)22(35-24-25-9-26-27-24)14-8-32-23(28)20(14)19/h4-7,9,14,19-20,22H,8,10H2,1-3H3,(H,25,26,27)/t14-,19-,20+,22+/m1/s1
Definition date:	2016-05-06
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	(5R,5aR,8aS,9R)-9-[(4H-1,2,4-triazol-3-yl)sulfanyl]-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one

B4E

B4E
Name:	cyclical inhibitor OD36
Formula:	C16 H15 Cl N4 O2
SMILES:	Clc1cc2OCCOCCNc3ccn4ncc(c(c1)c2)c4n3
InChi:	InChI=1S/C16H15ClN4O2/c17-12-7-11-8-13(9-12)23-6-5-22-4-2-18-15-1-3-21-16(20-15)14(11)10-19-21/h1,3,7-10H,2,4-6H2,(H,18,20)
Definition date:	2017-09-12
Last modified:	2017-09-22
Release date:	2017-09-27

PXH

PXH
Name:	(2~{R},4~{S})-5,5-dimethyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-5-thiophen-2-yl-pentan-2-yl]-1,3-thiazolidine-4-carboxylic acid
Formula:	C15 H21 N O4 S2
SMILES:	CC1(C)S[CH](N[CH]1C(O)=O)[CH](C=O)[CH](O)CCc2sccc2
InChi:	InChI=1S/C15H21NO4S2/c1-15(2)12(14(19)20)16-13(22-15)10(8-17)11(18)6-5-9-4-3-7-21-9/h3-4,7-8,10-13,16,18H,5-6H2,1-2H3,(H,19,20)/t10-,11-,12+,13-/m1/s1
Definition date:	2017-08-08
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	(2~{R},4~{S})-5,5-dimethyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-5-thiophen-2-yl-pentan-2-yl]-1,3-thiazolidine-4-carboxylic acid

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