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FBY

FBY
Name:	(7R)-5-butyl-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimethyl-7,8-dihydropteridin-6(5H)-one
Formula:	C18 H21 F2 N5 O2
SMILES:	c3(F)cc(Nc1nc2c(cn1)N(C(=O)C(C)N2C)CCCC)cc(c3O)F
InChi:	InChI=1S/C18H21F2N5O2/c1-4-5-6-25-14-9-21-18(23-16(14)24(3)10(2)17(25)27)22-11-7-12(19)15(26)13(20)8-11/h7-10,26H,4-6H2,1-3H3,(H,21,22,23)/t10-/m1/s1
Definition date:	2018-03-22
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	(7R)-5-butyl-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimethyl-7,8-dihydropteridin-6(5H)-one

FCS

FCS
Name:	(7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-8-(3-methylbutyl)-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
Formula:	C21 H23 F2 N5 O2
SMILES:	n1c(nc2c(c1)N(C(C(C)N2CCC(C)C)=O)CC#C)Nc3cc(c(c(c3)F)O)F
InChi:	InChI=1S/C21H23F2N5O2/c1-5-7-28-17-11-24-21(25-14-9-15(22)18(29)16(23)10-14)26-19(17)27(8-6-12(2)3)13(4)20(28)30/h1,9-13,29H,6-8H2,2-4H3,(H,24,25,26)/t13-/m0/s1
Definition date:	2018-03-23
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	(7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-8-(3-methylbutyl)-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one

DL2

DL2
Name:	5-chloranyl-2-(2-oxidanylidene-2-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-ethyl)-3~{H}-pyridin-6-one
Formula:	C18 H17 Cl N2 O4
SMILES:	ClC1=CCC(=NC1=O)CC(=O)N2CCC3(CC2)Oc4ccccc4O3
InChi:	InChI=1S/C18H17ClN2O4/c19-13-6-5-12(20-17(13)23)11-16(22)21-9-7-18(8-10-21)24-14-3-1-2-4-15(14)25-18/h1-4,6H,5,7-11H2
Definition date:	2018-01-24
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	5-chloranyl-2-(2-oxidanylidene-2-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-ethyl)-3~{H}-pyridin-6-one

DLB

DLB
Name:	3-[1'-[(2~{S})-2-(4-chlorophenyl)-3-methyl-butanoyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]propanoic acid
Formula:	C25 H28 Cl N O5
SMILES:	CC(C)[CH](C(=O)N1CCC2(CC1)Oc3ccc(CCC(O)=O)cc3O2)c4ccc(Cl)cc4
InChi:	InChI=1S/C25H28ClNO5/c1-16(2)23(18-5-7-19(26)8-6-18)24(30)27-13-11-25(12-14-27)31-20-9-3-17(4-10-22(28)29)15-21(20)32-25/h3,5-9,15-16,23H,4,10-14H2,1-2H3,(H,28,29)/t23-/m0/s1
Definition date:	2018-01-24
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	3-[1'-[(2~{S})-2-(4-chlorophenyl)-3-methyl-butanoyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]propanoic acid

DLH

DLH
Name:	2-(4-chlorophenyl)-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-ethanone
Formula:	C19 H18 Cl N O3
SMILES:	Clc1ccc(CC(=O)N2CCC3(CC2)Oc4ccccc4O3)cc1
InChi:	InChI=1S/C19H18ClNO3/c20-15-7-5-14(6-8-15)13-18(22)21-11-9-19(10-12-21)23-16-3-1-2-4-17(16)24-19/h1-8H,9-13H2
Definition date:	2018-01-24
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	2-(4-chlorophenyl)-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-ethanone

DN5

DN5
Name:	(2~{S})-2-(3,4-dichlorophenyl)-3-methyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
Formula:	C22 H23 Cl2 N O3
SMILES:	CC(C)[CH](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccc(Cl)c(Cl)c4
InChi:	InChI=1S/C22H23Cl2NO3/c1-14(2)20(15-7-8-16(23)17(24)13-15)21(26)25-11-9-22(10-12-25)27-18-5-3-4-6-19(18)28-22/h3-8,13-14,20H,9-12H2,1-2H3/t20-/m0/s1
Definition date:	2018-01-24
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	(2~{S})-2-(3,4-dichlorophenyl)-3-methyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one

DNK

DNK
Name:	(2~{S})-3-methyl-2-phenyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
Formula:	C22 H25 N O3
SMILES:	CC(C)[CH](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccccc4
InChi:	InChI=1S/C22H25NO3/c1-16(2)20(17-8-4-3-5-9-17)21(24)23-14-12-22(13-15-23)25-18-10-6-7-11-19(18)26-22/h3-11,16,20H,12-15H2,1-2H3/t20-/m0/s1
Definition date:	2018-01-24
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	(2~{S})-3-methyl-2-phenyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one

DNZ

DNZ
Name:	(2~{R},3~{S})-3-azanyl-2-(4-chlorophenyl)-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
Formula:	C21 H23 Cl N2 O3
SMILES:	C[CH](N)[CH](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccc(Cl)cc4
InChi:	InChI=1S/C21H23ClN2O3/c1-14(23)19(15-6-8-16(22)9-7-15)20(25)24-12-10-21(11-13-24)26-17-4-2-3-5-18(17)27-21/h2-9,14,19H,10-13,23H2,1H3/t14-,19-/m0/s1
Definition date:	2018-01-24
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	(2~{R},3~{S})-3-azanyl-2-(4-chlorophenyl)-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one

DO5

DO5
Name:	(2~{R},3~{R})-2-(4-chlorophenyl)-3-oxidanyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
Formula:	C21 H22 Cl N O4
SMILES:	C[CH](O)[CH](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccc(Cl)cc4
InChi:	InChI=1S/C21H22ClNO4/c1-14(24)19(15-6-8-16(22)9-7-15)20(25)23-12-10-21(11-13-23)26-17-4-2-3-5-18(17)27-21/h2-9,14,19,24H,10-13H2,1H3/t14-,19+/m1/s1
Definition date:	2018-01-24
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	(2~{R},3~{R})-2-(4-chlorophenyl)-3-oxidanyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one

DOK

DOK
Name:	(2~{S})-2-(4-chlorophenyl)-3-methyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
Formula:	C22 H24 Cl N O3
SMILES:	CC(C)[CH](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccc(Cl)cc4
InChi:	InChI=1S/C22H24ClNO3/c1-15(2)20(16-7-9-17(23)10-8-16)21(25)24-13-11-22(12-14-24)26-18-5-3-4-6-19(18)27-22/h3-10,15,20H,11-14H2,1-2H3/t20-/m0/s1
Definition date:	2018-01-24
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	(2~{S})-2-(4-chlorophenyl)-3-methyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one

EUJ

EUJ
Name:	(2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate
Formula:	C25 H49 O19 P3
SMILES:	C1(C(C(C(C(C1O)OP(O)(O)=O)O)OP(O)(O)=O)O)OP(=O)(O)OCC(COC(=O)CCCCCCC)OC(CCCCCCC)=O
InChi:	InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-25-21(29)23(42-45(31,32)33)20(28)24(22(25)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/t17-,20-,21-,22-,23-,24+,25-/m1/s1
Definition date:	2018-02-01
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	(2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate

EV7

EV7
Name:	2-[(naphthalen-2-yl)oxy]-5-(1H-pyrazol-4-yl)benzoic acid
Formula:	C20 H14 N2 O3
SMILES:	c1cc(cc(C(O)=O)c1Oc2ccc3ccccc3c2)c4cnnc4
InChi:	InChI=1S/C20H14N2O3/c23-20(24)18-10-15(16-11-21-22-12-16)6-8-19(18)25-17-7-5-13-3-1-2-4-14(13)9-17/h1-12H,(H,21,22)(H,23,24)
Definition date:	2018-02-02
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	2-[(naphthalen-2-yl)oxy]-5-(1H-pyrazol-4-yl)benzoic acid

EWD

EWD
Name:	2-phenoxy-5-(1H-pyrazol-4-yl)benzoic acid
Formula:	C16 H12 N2 O3
SMILES:	c1(cc(c(cc1)Oc2ccccc2)C(O)=O)c3cnnc3
InChi:	InChI=1S/C16H12N2O3/c19-16(20)14-8-11(12-9-17-18-10-12)6-7-15(14)21-13-4-2-1-3-5-13/h1-10H,(H,17,18)(H,19,20)
Definition date:	2018-02-06
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	2-phenoxy-5-(1H-pyrazol-4-yl)benzoic acid

EWG

EWG
Name:	3-(1H-pyrazol-4-yl)benzoic acid
Formula:	C10 H8 N2 O2
SMILES:	c1(cnnc1)c2cc(C(O)=O)ccc2
InChi:	InChI=1S/C10H8N2O2/c13-10(14)8-3-1-2-7(4-8)9-5-11-12-6-9/h1-6H,(H,11,12)(H,13,14)
Definition date:	2018-02-06
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	3-(1H-pyrazol-4-yl)benzoic acid

EWJ

EWJ
Name:	5-(3-fluoro-1H-pyrazol-4-yl)-2-[(naphthalen-2-yl)oxy]benzoic acid
Formula:	C20 H13 F N2 O3
SMILES:	c3cccc4cc(Oc1ccc(cc1C(O)=O)c2cnnc2F)ccc34
InChi:	InChI=1S/C20H13FN2O3/c21-19-17(11-22-23-19)14-6-8-18(16(10-14)20(24)25)26-15-7-5-12-3-1-2-4-13(12)9-15/h1-11H,(H,22,23)(H,24,25)
Definition date:	2018-02-06
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	5-(3-fluoro-1H-pyrazol-4-yl)-2-[(naphthalen-2-yl)oxy]benzoic acid

F0V

F0V
Name:	2-benzyl-7-[(3-chloro-4-methylphenyl)amino]-5-methyl-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium
Formula:	C20 H19 Cl N5
SMILES:	c1(c(Cl)cc(cc1)Nc4[n+]3c(nc(Cc2ccccc2)n3)nc(C)c4)C
InChi:	InChI=1S/C20H18ClN5/c1-13-8-9-16(12-17(13)21)23-19-10-14(2)22-20-24-18(25-26(19)20)11-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,22,23,24,25)/p+1
Definition date:	2018-02-23
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	2-benzyl-7-[(3-chloro-4-methylphenyl)amino]-5-methyl-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium

F0Y

F0Y
Name:	methyl 4-[(3-{(1R)-2-cyano-1-[(5-methyl-3H-imidazo[4,5-b]pyridin-2-yl)amino]ethyl}phenyl)methyl]piperidine-1-carboxylate
Formula:	C24 H28 N6 O2
SMILES:	C(=O)(N1CCC(CC1)Cc4cc(C(Nc2nc3c(n2)ccc(n3)C)CC#N)ccc4)OC
InChi:	InChI=1S/C24H28N6O2/c1-16-6-7-21-22(26-16)29-23(28-21)27-20(8-11-25)19-5-3-4-18(15-19)14-17-9-12-30(13-10-17)24(31)32-2/h3-7,15,17,20H,8-10,12-14H2,1-2H3,(H2,26,27,28,29)/t20-/m1/s1
Definition date:	2018-02-23
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	methyl 4-[(3-{(1R)-2-cyano-1-[(5-methyl-3H-imidazo[4,5-b]pyridin-2-yl)amino]ethyl}phenyl)methyl]piperidine-1-carboxylate

F14

F14
Name:	2-({(1R)-1-[3-(4-methoxyphenoxy)phenyl]ethyl}amino)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one
Formula:	C21 H21 N5 O3
SMILES:	c1(ccc(cc1)Oc4cc(C(Nc3nc2N=C(CC(=O)n2n3)C)C)ccc4)OC
InChi:	InChI=1S/C21H21N5O3/c1-13-11-19(27)26-21(22-13)24-20(25-26)23-14(2)15-5-4-6-18(12-15)29-17-9-7-16(28-3)8-10-17/h4-10,12,14H,11H2,1-3H3,(H,23,25)/t14-/m1/s1
Definition date:	2018-02-23
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	2-({(1R)-1-[3-(4-methoxyphenoxy)phenyl]ethyl}amino)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one

F1D

F1D
Name:	methyl 4-(3-{(1R)-2-cyano-1-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]ethyl}phenoxy)piperidine-1-carboxylate
Formula:	C22 H25 N7 O4
SMILES:	C(=O)(N4CCC(Oc3cc(C(Nc1nn2C(=O)CC(=Nc2n1)C)CC#N)ccc3)CC4)OC
InChi:	InChI=1S/C22H25N7O4/c1-14-12-19(30)29-21(24-14)26-20(27-29)25-18(6-9-23)15-4-3-5-17(13-15)33-16-7-10-28(11-8-16)22(31)32-2/h3-5,13,16,18H,6-8,10-12H2,1-2H3,(H,25,27)/t18-/m1/s1
Definition date:	2018-02-23
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	methyl 4-(3-{(1R)-2-cyano-1-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]ethyl}phenoxy)piperidine-1-carboxylate

F1V

F1V
Name:	N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,2-dimethylpropanamide
Formula:	C16 H22 N2 O2
SMILES:	c1(OC)ccc2c(c1)c(CCNC(=O)C(C)(C)C)cn2
InChi:	InChI=1S/C16H22N2O2/c1-16(2,3)15(19)17-8-7-11-10-18-14-6-5-12(20-4)9-13(11)14/h5-6,9-10,18H,7-8H2,1-4H3,(H,17,19)
Definition date:	2018-02-23
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,2-dimethylpropanamide

4CZ

4CZ
Name:	2-[4-(ethylsulfonyl)phenyl]-N-{5-[2-(2-methylpropyl)benzoyl]-4-phenyl-1,3-thiazol-2-yl}acetamide
Formula:	C30 H30 N2 O4 S2
SMILES:	N(c2sc(c(c1ccccc1)n2)C(c3c(cccc3)CC(C)C)=O)C(Cc4ccc(cc4)S(CC)(=O)=O)=O
InChi:	InChI=1S/C30H30N2O4S2/c1-4-38(35,36)24-16-14-21(15-17-24)19-26(33)31-30-32-27(22-10-6-5-7-11-22)29(37-30)28(34)25-13-9-8-12-23(25)18-20(2)3/h5-17,20H,4,18-19H2,1-3H3,(H,31,32,33)
Definition date:	2015-03-02
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	2-[4-(ethylsulfonyl)phenyl]-N-{5-[2-(2-methylpropyl)benzoyl]-4-phenyl-1,3-thiazol-2-yl}acetamide

9KB

9KB
Name:	1-[(4-fluorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-one
Formula:	C17 H21 F N4 O
SMILES:	Fc1ccc(CN2CCN(CCCn3ccnc3)CC2=O)cc1
InChi:	InChI=1S/C17H21FN4O/c18-16-4-2-15(3-5-16)12-22-11-10-20(13-17(22)23)7-1-8-21-9-6-19-14-21/h2-6,9,14H,1,7-8,10-13H2
Definition date:	2017-05-30
Last modified:	2018-03-23
Release date:	2018-03-28
Identifier:	1-[(4-fluorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-one

9KE

9KE
Name:	1-[(4-chlorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-one
Formula:	C17 H21 Cl N4 O
SMILES:	Clc1ccc(CN2CCN(CCCn3ccnc3)CC2=O)cc1
InChi:	InChI=1S/C17H21ClN4O/c18-16-4-2-15(3-5-16)12-22-11-10-20(13-17(22)23)7-1-8-21-9-6-19-14-21/h2-6,9,14H,1,7-8,10-13H2
Definition date:	2017-05-30
Last modified:	2018-03-23
Release date:	2018-03-28
Identifier:	1-[(4-chlorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-one

A2W

A2W
Name:	3-(4-fluorophenyl)-4-(imidazol-1-ylmethyl)-1-phenyl-pyrazole
Formula:	C19 H15 F N4
SMILES:	Fc1ccc(cc1)c2nn(cc2Cn3ccnc3)c4ccccc4
InChi:	InChI=1S/C19H15FN4/c20-17-8-6-15(7-9-17)19-16(12-23-11-10-21-14-23)13-24(22-19)18-4-2-1-3-5-18/h1-11,13-14H,12H2
Definition date:	2017-08-09
Last modified:	2018-03-23
Release date:	2018-03-28
Identifier:	3-(4-fluorophenyl)-4-(imidazol-1-ylmethyl)-1-phenyl-pyrazole

BZ6

BZ6
Name:	4-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)-1-phenyl-pyrazole
Formula:	C20 H18 N4 O
SMILES:	COc1ccc(cc1)c2nn(cc2Cn3ccnc3)c4ccccc4
InChi:	InChI=1S/C20H18N4O/c1-25-19-9-7-16(8-10-19)20-17(13-23-12-11-21-15-23)14-24(22-20)18-5-3-2-4-6-18/h2-12,14-15H,13H2,1H3
Definition date:	2017-08-09
Last modified:	2018-03-23
Release date:	2018-03-28
Identifier:	4-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)-1-phenyl-pyrazole

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