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BY8

BY8
Name:	(3~{R})-8-cyclopropyl-7-[(4-methylnaphthalen-1-yl)methyl]-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
Formula:	C23 H21 N O3 S
SMILES:	Cc1ccc(CC2=CC(=O)N3[CH](CSC3=C2C4CC4)C(O)=O)c5ccccc15
InChi:	InChI=1S/C23H21NO3S/c1-13-6-7-15(18-5-3-2-4-17(13)18)10-16-11-20(25)24-19(23(26)27)12-28-22(24)21(16)14-8-9-14/h2-7,11,14,19H,8-10,12H2,1H3,(H,26,27)/t19-/m0/s1
Definition date:	2017-10-31
Last modified:	2018-04-27
Release date:	2018-05-02
Identifier:	(3~{R})-8-cyclopropyl-7-[(4-methylnaphthalen-1-yl)methyl]-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

BYK

BYK
Name:	[(3~{R})-3-carboxy-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium
Formula:	C21 H21 N2 O3 S
SMILES:	C[NH+](C)C1=C2SC[CH](N2C(=O)C=C1Cc3cccc4ccccc34)C(O)=O
InChi:	InChI=1S/C21H20N2O3S/c1-22(2)19-15(10-14-8-5-7-13-6-3-4-9-16(13)14)11-18(24)23-17(21(25)26)12-27-20(19)23/h3-9,11,17H,10,12H2,1-2H3,(H,25,26)/p+1/t17-/m0/s1
Definition date:	2017-11-01
Last modified:	2018-04-27
Release date:	2018-05-02
Identifier:	[(3~{R})-3-carboxy-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium

C2Q

C2Q
Name:	[(3~{R})-3-carboxy-7-[(4-methylnaphthalen-1-yl)methyl]-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium
Formula:	C22 H23 N2 O3 S
SMILES:	C[NH+](C)C1=C2SC[CH](N2C(=O)C=C1Cc3ccc(C)c4ccccc34)C(O)=O
InChi:	InChI=1S/C22H22N2O3S/c1-13-8-9-14(17-7-5-4-6-16(13)17)10-15-11-19(25)24-18(22(26)27)12-28-21(24)20(15)23(2)3/h4-9,11,18H,10,12H2,1-3H3,(H,26,27)/p+1/t18-/m0/s1
Definition date:	2017-11-08
Last modified:	2018-04-27
Release date:	2018-05-02
Identifier:	[(3~{R})-3-carboxy-7-[(4-methylnaphthalen-1-yl)methyl]-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium

C8N

C8N
Name:	[(3~{S})-3-carboxy-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium
Formula:	C21 H21 N2 O3 S
SMILES:	C[NH+](C)C1=C2SC[CH](N2C(=O)C=C1Cc3cccc4ccccc34)C(O)=O
InChi:	InChI=1S/C21H20N2O3S/c1-22(2)19-15(10-14-8-5-7-13-6-3-4-9-16(13)14)11-18(24)23-17(21(25)26)12-27-20(19)23/h3-9,11,17H,10,12H2,1-2H3,(H,25,26)/p+1/t17-/m1/s1
Definition date:	2017-11-20
Last modified:	2018-04-27
Release date:	2018-05-02
Identifier:	[(3~{S})-3-carboxy-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium

C8Q

C8Q
Name:	(3~{R})-8-methoxy-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
Formula:	C20 H17 N O4 S
SMILES:	COC1=C2SC[CH](N2C(=O)C=C1Cc3cccc4ccccc34)C(O)=O
InChi:	InChI=1S/C20H17NO4S/c1-25-18-14(9-13-7-4-6-12-5-2-3-8-15(12)13)10-17(22)21-16(20(23)24)11-26-19(18)21/h2-8,10,16H,9,11H2,1H3,(H,23,24)/t16-/m0/s1
Definition date:	2017-11-20
Last modified:	2018-04-27
Release date:	2018-05-02
Identifier:	(3~{R})-8-methoxy-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

8W9

8W9
Name:	5-(aminomethyl)-1,3-dimethyl-benzimidazol-2-one
Formula:	C10 H13 N3 O
SMILES:	CN1C(=O)N(C)c2cc(CN)ccc12
InChi:	InChI=1S/C10H13N3O/c1-12-8-4-3-7(6-11)5-9(8)13(2)10(12)14/h3-5H,6,11H2,1-2H3
Definition date:	2017-10-13
Last modified:	2018-04-27
Release date:	2018-05-02
Identifier:	5-(aminomethyl)-1,3-dimethyl-benzimidazol-2-one

DZ0

DZ0
Name:	(2~{E})-5-methoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{H}-inden-1-one
Formula:	C23 H25 N O2
SMILES:	COc1ccc2c(CC(=CC3CCN(CC3)Cc4ccccc4)C2=O)c1
InChi:	InChI=1S/C23H25NO2/c1-26-21-7-8-22-19(15-21)14-20(23(22)25)13-17-9-11-24(12-10-17)16-18-5-3-2-4-6-18/h2-8,13,15,17H,9-12,14,16H2,1H3/b20-13+
Definition date:	2017-02-28
Last modified:	2018-04-27
Release date:	2018-05-02
Identifier:	(2~{E})-5-methoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{H}-inden-1-one

DZ7

DZ7
Name:	(2~{E})-5,6-dimethoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{H}-inden-1-one
Formula:	C24 H27 N O3
SMILES:	COc1cc2CC(=CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC
InChi:	InChI=1S/C24H27NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,12,14-15,17H,8-11,13,16H2,1-2H3/b20-12+
Definition date:	2017-02-28
Last modified:	2018-04-27
Release date:	2018-05-02
Identifier:	(2~{E})-5,6-dimethoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{H}-inden-1-one

E1M

E1M
Name:	(2E)-3-{6-[(1S)-1-(3-amino-2,6-dichlorophenyl)ethoxy]-4-cyclopropylquinolin-3-yl}prop-2-enoic acid
Formula:	C23 H20 Cl2 N2 O3
SMILES:	c4(C(C)Oc1cc2c(cc1)ncc(c2C3CC3)[C@H]=CC(O)=O)c(c(ccc4Cl)N)Cl
InChi:	InChI=1S/C23H20Cl2N2O3/c1-12(21-17(24)6-7-18(26)23(21)25)30-15-5-8-19-16(10-15)22(13-2-3-13)14(11-27-19)4-9-20(28)29/h4-13H,2-3,26H2,1H3,(H,28,29)/b9-4+/t12-/m0/s1
Definition date:	2017-11-27
Last modified:	2018-04-27
Release date:	2018-05-02
Identifier:	(2E)-3-{6-[(1S)-1-(3-amino-2,6-dichlorophenyl)ethoxy]-4-cyclopropylquinolin-3-yl}prop-2-enoic acid

AU7

AU7
Name:	(2E)-3-{6-[(1S)-1-(2-chloro-6-cyclopropylphenyl)ethoxy]-4-cyclopropylquinolin-3-yl}prop-2-enoic acid
Formula:	C26 H24 Cl N O3
SMILES:	c2(C1CC1)cccc(c2C(C)Oc3ccc5c(c3)c(C4CC4)c(cn5)[C@H]=[C@H]C(O)=O)Cl
InChi:	InChI=1S/C26H24ClNO3/c1-15(25-20(16-5-6-16)3-2-4-22(25)27)31-19-10-11-23-21(13-19)26(17-7-8-17)18(14-28-23)9-12-24(29)30/h2-4,9-17H,5-8H2,1H3,(H,29,30)/b12-9+/t15-/m0/s1
Definition date:	2017-07-25
Last modified:	2018-04-27
Release date:	2018-05-02
Identifier:	(2E)-3-{6-[(1S)-1-(2-chloro-6-cyclopropylphenyl)ethoxy]-4-cyclopropylquinolin-3-yl}prop-2-enoic acid

EX4

EX4
Name:	(5R)-4-(4-{4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(pyrrolidin-1-yl)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-5-methyl-5,8-dihydropyrido[2,3-d]pyrimidin-7(6H)-one
Formula:	C29 H33 F4 N7 O
SMILES:	c2c(c1ccc(F)c(c1)C(F)(F)F)nc(n2CCN3CCCC3)C4CCN(CC4)c6ncnc5NC(=O)CC(C)c56
InChi:	InChI=1S/C29H33F4N7O/c1-18-14-24(41)37-26-25(18)28(35-17-34-26)39-10-6-19(7-11-39)27-36-23(16-40(27)13-12-38-8-2-3-9-38)20-4-5-22(30)21(15-20)29(31,32)33/h4-5,15-19H,2-3,6-14H2,1H3,(H,34,35,37,41)/t18-/m1/s1
Definition date:	2018-02-08
Last modified:	2018-04-27
Release date:	2018-05-02
Identifier:	(5R)-4-(4-{4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(pyrrolidin-1-yl)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-5-methyl-5,8-dihydropyrido[2,3-d]pyrimidin-7(6H)-one

F5V

F5V
Name:	N-{3-[2-methyl-6-(1-methyl-1H-pyrazol-4-yl)-1-oxo-1,2-dihydroisoquinolin-4-yl]phenyl}methanesulfonamide
Formula:	C21 H20 N4 O3 S
SMILES:	Cn1cc(cn1)c3cc2C(=CN(C(c2cc3)=O)C)c4cc(ccc4)NS(=O)(C)=O
InChi:	InChI=1S/C21H20N4O3S/c1-24-13-20(15-5-4-6-17(9-15)23-29(3,27)28)19-10-14(7-8-18(19)21(24)26)16-11-22-25(2)12-16/h4-13,23H,1-3H3
Definition date:	2018-03-01
Last modified:	2018-04-27
Release date:	2018-05-02
Identifier:	N-{3-[2-methyl-6-(1-methyl-1H-pyrazol-4-yl)-1-oxo-1,2-dihydroisoquinolin-4-yl]phenyl}methanesulfonamide

F5Y

F5Y
Name:	4-[5-(ethylsulfonyl)-2-methoxyphenyl]-2-methyl-6-(1-methyl-1H-pyrazol-4-yl)isoquinolin-1(2H)-one
Formula:	C23 H23 N3 O4 S
SMILES:	CCS(=O)(=O)c1cc(c(cc1)OC)C2=CN(C)C(=O)c3c2cc(cc3)c4cn(nc4)C
InChi:	InChI=1S/C23H23N3O4S/c1-5-31(28,29)17-7-9-22(30-4)20(11-17)21-14-25(2)23(27)18-8-6-15(10-19(18)21)16-12-24-26(3)13-16/h6-14H,5H2,1-4H3
Definition date:	2018-03-01
Last modified:	2018-04-27
Release date:	2018-05-02
Identifier:	4-[5-(ethylsulfonyl)-2-methoxyphenyl]-2-methyl-6-(1-methyl-1H-pyrazol-4-yl)isoquinolin-1(2H)-one

FQD

FQD
Name:	5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one
Formula:	C12 H7 F N2 O S
SMILES:	c2(c1ccc(F)cc1)csc3c2C(=O)NC=N3
InChi:	InChI=1S/C12H7FN2OS/c13-8-3-1-7(2-4-8)9-5-17-12-10(9)11(16)14-6-15-12/h1-6H,(H,14,15,16)
Definition date:	2018-04-13
Last modified:	2018-04-27
Release date:	2018-05-02
Identifier:	5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one

FQG

FQG
Name:	5-{[2,4-dichloro-5-(pyridin-2-yl)benzene-1-carbonyl]amino}-N-(2-hydroxy-2-methylpropyl)-1-phenyl-1H-pyrazole-3-carboxamide
Formula:	C26 H23 Cl2 N5 O3
SMILES:	C(c3nn(c(NC(c1c(Cl)cc(Cl)c(c1)c2ncccc2)=O)c3)c4ccccc4)(=O)NCC(O)(C)C
InChi:	InChI=1S/C26H23Cl2N5O3/c1-26(2,36)15-30-25(35)22-14-23(33(32-22)16-8-4-3-5-9-16)31-24(34)18-12-17(19(27)13-20(18)28)21-10-6-7-11-29-21/h3-14,36H,15H2,1-2H3,(H,30,35)(H,31,34)
Definition date:	2018-04-13
Last modified:	2018-04-27
Release date:	2018-05-02
Identifier:	5-{[2,4-dichloro-5-(pyridin-2-yl)benzene-1-carbonyl]amino}-N-(2-hydroxy-2-methylpropyl)-1-phenyl-1H-pyrazole-3-carboxamide

FQJ

FQJ
Name:	2,4-dichloro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzamide
Formula:	C17 H13 Cl2 N3 O
SMILES:	n1n(c(cc1C)NC(c2ccc(cc2Cl)Cl)=O)c3ccccc3
InChi:	InChI=1S/C17H13Cl2N3O/c1-11-9-16(22(21-11)13-5-3-2-4-6-13)20-17(23)14-8-7-12(18)10-15(14)19/h2-10H,1H3,(H,20,23)
Definition date:	2018-04-13
Last modified:	2018-04-27
Release date:	2018-05-02
Identifier:	2,4-dichloro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzamide

FQM

FQM
Name:	5-{[5-(6-aminopyridin-2-yl)-2-chlorobenzene-1-carbonyl]amino}-1-phenyl-1H-pyrazole-3-carboxamide
Formula:	C22 H17 Cl N6 O2
SMILES:	c1ccc(cc1)n2c(cc(C(=O)N)n2)NC(c3cc(ccc3Cl)c4cccc(n4)N)=O
InChi:	InChI=1S/C22H17ClN6O2/c23-16-10-9-13(17-7-4-8-19(24)26-17)11-15(16)22(31)27-20-12-18(21(25)30)28-29(20)14-5-2-1-3-6-14/h1-12H,(H2,24,26)(H2,25,30)(H,27,31)
Definition date:	2018-04-13
Last modified:	2018-04-27
Release date:	2018-05-02
Identifier:	5-{[5-(6-aminopyridin-2-yl)-2-chlorobenzene-1-carbonyl]amino}-1-phenyl-1H-pyrazole-3-carboxamide

SVF

SVF
Name:	1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethanone
Formula:	C14 H18 F N O
SMILES:	CC(=O)N1CCC(CC1)Cc2ccc(F)cc2
InChi:	InChI=1S/C14H18FNO/c1-11(17)16-8-6-13(7-9-16)10-12-2-4-14(15)5-3-12/h2-5,13H,6-10H2,1H3
Definition date:	2017-06-21
Last modified:	2018-04-20
Release date:	2018-04-25
Identifier:	1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethanone

YQA

YQA
Name:	5-hydroxy,-4,5-dihydroquinolinate
Formula:	C7 H7 N O5
SMILES:	O[CH]1CC(=C(N=C1)C(O)=O)C(O)=O
InChi:	InChI=1S/C7H7NO5/c9-3-1-4(6(10)11)5(7(12)13)8-2-3/h2-3,9H,1H2,(H,10,11)(H,12,13)/t3-/m1/s1
Definition date:	2017-11-29
Last modified:	2018-04-20
Release date:	2018-04-25
Identifier:	(3~{R})-3-oxidanyl-3,4-dihydropyridine-5,6-dicarboxylic acid

XQB

XQB
Name:	2-imino,3-carboxy,5-hydroxy,6-oxo hexanoic acid
Formula:	C7 H9 N O6
SMILES:	O[CH](C[CH](C(O)=O)C(=N)C(O)=O)C=O
InChi:	InChI=1S/C7H9NO6/c8-5(7(13)14)4(6(11)12)1-3(10)2-9/h2-4,8,10H,1H2,(H,11,12)(H,13,14)/b8-5-/t3-,4-/m0/s1
Definition date:	2017-11-29
Last modified:	2018-04-20
Release date:	2018-04-25
Identifier:	(3~{S})-2-azanylidene-3-[(2~{S})-2-oxidanyl-3-oxidanylidene-propyl]butanedioic acid

84R

84R
Name:	3-azanyl-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol
Formula:	C16 H16 N4 O2 S
SMILES:	Nc1cc(O)cc(c1)c2nc3ccsc3c(n2)N4CCOCC4
InChi:	InChI=1S/C16H16N4O2S/c17-11-7-10(8-12(21)9-11)15-18-13-1-6-23-14(13)16(19-15)20-2-4-22-5-3-20/h1,6-9,21H,2-5,17H2
Definition date:	2017-04-19
Last modified:	2018-04-20
Release date:	2018-04-25
Identifier:	3-azanyl-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol

84U

84U
Name:	3-[(4-fluorophenyl)methylamino]-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol
Formula:	C23 H21 F N4 O2 S
SMILES:	Oc1cc(NCc2ccc(F)cc2)cc(c1)c3nc4ccsc4c(n3)N5CCOCC5
InChi:	InChI=1S/C23H21FN4O2S/c24-17-3-1-15(2-4-17)14-25-18-11-16(12-19(29)13-18)22-26-20-5-10-31-21(20)23(27-22)28-6-8-30-9-7-28/h1-5,10-13,25,29H,6-9,14H2
Definition date:	2017-04-19
Last modified:	2018-04-20
Release date:	2018-04-25
Identifier:	3-[(4-fluorophenyl)methylamino]-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol

84X

84X
Name:	3-(4-morpholin-4-ylfuro[3,2-d]pyrimidin-2-yl)-5-[(phenylmethyl)amino]phenol
Formula:	C23 H22 N4 O3
SMILES:	Oc1cc(NCc2ccccc2)cc(c1)c3nc4ccoc4c(n3)N5CCOCC5
InChi:	InChI=1S/C23H22N4O3/c28-19-13-17(12-18(14-19)24-15-16-4-2-1-3-5-16)22-25-20-6-9-30-21(20)23(26-22)27-7-10-29-11-8-27/h1-6,9,12-14,24,28H,7-8,10-11,15H2
Definition date:	2017-04-19
Last modified:	2018-04-20
Release date:	2018-04-25
Identifier:	3-(4-morpholin-4-ylfuro[3,2-d]pyrimidin-2-yl)-5-[(phenylmethyl)amino]phenol

9EG

9EG
Name:	N-(4-chlorophenyl)-N'-(3,4-dichlorophenyl)urea
Formula:	C13 H9 Cl3 N2 O
SMILES:	c2c(NC(Nc1ccc(Cl)cc1)=O)ccc(c2Cl)Cl
InChi:	InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)
Definition date:	2017-04-26
Last modified:	2018-04-20
Release date:	2018-04-25
Identifier:	N-(4-chlorophenyl)-N'-(3,4-dichlorophenyl)urea

8C3

8C3
Name:	N-[3-(diethylamino)propyl]-2-(12-methyl-9-oxidanylidene-5-thia-1,10,11-triazatricyclo[6.4.0.0^2,6]dodeca-2(6),3,7,11-tetraen-10-yl)ethanamide
Formula:	C18 H25 N5 O2 S
SMILES:	CCN(CC)CCCNC(=O)CN1N=C(C)n2c3ccsc3cc2C1=O
InChi:	InChI=1S/C18H25N5O2S/c1-4-21(5-2)9-6-8-19-17(24)12-22-18(25)15-11-16-14(7-10-26-16)23(15)13(3)20-22/h7,10-11H,4-6,8-9,12H2,1-3H3,(H,19,24)
Definition date:	2017-06-07
Last modified:	2018-04-20
Release date:	2018-04-25
Identifier:	~{N}-[3-(diethylamino)propyl]-2-(12-methyl-9-oxidanylidene-5-thia-1,10,11-triazatricyclo[6.4.0.0^{2,6}]dodeca-2(6),3,7,11-tetraen-10-yl)ethanamide

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