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5WK

5WK
Name:	2-[5-[1,1,2,2-tetrakis(fluoranyl)ethyl]-1~{H}-pyrazol-3-yl]phenol
Formula:	C11 H8 F4 N2 O
SMILES:	Oc1ccccc1c2cc([nH]n2)C(F)(F)C(F)F
InChi:	InChI=1S/C11H8F4N2O/c12-10(13)11(14,15)9-5-7(16-17-9)6-3-1-2-4-8(6)18/h1-5,10,18H,(H,16,17)
Definition date:	2015-12-15
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	2-[5-[1,1,2,2-tetrakis(fluoranyl)ethyl]-1~{H}-pyrazol-3-yl]phenol

5WL

5WL
Name:	6-chloranyl-~{N}-methylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxamide
Formula:	C23 H21 Cl N2 O4 S
SMILES:	C[S](=O)(=O)NC(=O)c1[nH]c2cc(Cl)ccc2c1CCCOc3cccc4ccccc34
InChi:	InChI=1S/C23H21ClN2O4S/c1-31(28,29)26-23(27)22-19(18-12-11-16(24)14-20(18)25-22)9-5-13-30-21-10-4-7-15-6-2-3-8-17(15)21/h2-4,6-8,10-12,14,25H,5,9,13H2,1H3,(H,26,27)
Definition date:	2015-12-15
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	6-chloranyl-~{N}-methylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxamide

4A9

4A9
Name:	2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-N-(3-{[3-(trifluoromethyl)benzoyl]amino}phenyl)-1,3-thiazole-5-carboxamide
Formula:	C29 H29 F3 N8 O3 S
SMILES:	FC(F)(F)c1cccc(c1)C(=O)Nc2cccc(c2)NC(=O)c3sc(nc3)Nc5nc(nc(N4CCN(CCO)CC4)c5)C
InChi:	InChI=1S/C29H29F3N8O3S/c1-18-34-24(16-25(35-18)40-10-8-39(9-11-40)12-13-41)38-28-33-17-23(44-28)27(43)37-22-7-3-6-21(15-22)36-26(42)19-4-2-5-20(14-19)29(30,31)32/h2-7,14-17,41H,8-13H2,1H3,(H,36,42)(H,37,43)(H,33,34,35,38)
Definition date:	2015-02-19
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-N-(3-{[3-(trifluoromethyl)benzoyl]amino}phenyl)-1,3-thiazole-5-carboxamide

4AO

4AO
Name:	2-(4-ethoxy-8-methylquinazolin-2-yl)guanidine
Formula:	C12 H15 N5 O
SMILES:	n2c1c(cccc1C)c(OCC)nc2N=C(/N)N
InChi:	InChI=1S/C12H15N5O/c1-3-18-10-8-6-4-5-7(2)9(8)15-12(16-10)17-11(13)14/h4-6H,3H2,1-2H3,(H4,13,14,15,16,17)
Definition date:	2015-02-20
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	2-(4-ethoxy-8-methylquinazolin-2-yl)guanidine

4AQ

4AQ
Name:	2-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]ethanamine
Formula:	C16 H19 N3
SMILES:	N(CCc2c1ccccc1nc2)Cc3cccn3C
InChi:	InChI=1S/C16H19N3/c1-19-10-4-5-14(19)12-17-9-8-13-11-18-16-7-3-2-6-15(13)16/h2-7,10-11,17-18H,8-9,12H2,1H3
Definition date:	2015-02-20
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	2-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]ethanamine

4AS

4AS
Name:	N-methyl-1-(1-methyl-1H-imidazol-2-yl)methanamine
Formula:	C6 H11 N3
SMILES:	n1ccn(c1CNC)C
InChi:	InChI=1S/C6H11N3/c1-7-5-6-8-3-4-9(6)2/h3-4,7H,5H2,1-2H3
Definition date:	2015-02-21
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	N-methyl-1-(1-methyl-1H-imidazol-2-yl)methanamine

4AV

4AV
Name:	1-(2-chloro-5-nitrophenyl)-N-methylmethanamine
Formula:	C8 H9 Cl N2 O2
SMILES:	Clc1ccc(cc1CNC)[N+]([O-])=O
InChi:	InChI=1S/C8H9ClN2O2/c1-10-5-6-4-7(11(12)13)2-3-8(6)9/h2-4,10H,5H2,1H3
Definition date:	2015-02-21
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	1-(2-chloro-5-nitrophenyl)-N-methylmethanamine

4AY

4AY
Name:	4-(bromomethyl)benzoic acid
Formula:	C8 H7 Br O2
SMILES:	BrCc1ccc(C(=O)O)cc1
InChi:	InChI=1S/C8H7BrO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)
Definition date:	2015-02-21
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	4-(bromomethyl)benzoic acid

4B7

4B7
Name:	2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-N-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide
Formula:	C27 H29 N7 O3 S
SMILES:	O=C(c1sc(nc1)Nc3nc(nc(N2CCN(CCO)CC2)c3)C)Nc5ccc(Oc4ccccc4)cc5
InChi:	InChI=1S/C27H29N7O3S/c1-19-29-24(17-25(30-19)34-13-11-33(12-14-34)15-16-35)32-27-28-18-23(38-27)26(36)31-20-7-9-22(10-8-20)37-21-5-3-2-4-6-21/h2-10,17-18,35H,11-16H2,1H3,(H,31,36)(H,28,29,30,32)
Definition date:	2015-02-24
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-N-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide

4LQ

4LQ
Name:	3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-yl-propanamide
Formula:	C25 H32 N4 O
SMILES:	CCn1c(CCC2CCCCC2)nnc1CCC(=O)Nc3cccc4ccccc34
InChi:	InChI=1S/C25H32N4O/c1-2-29-23(16-15-19-9-4-3-5-10-19)27-28-24(29)17-18-25(30)26-22-14-8-12-20-11-6-7-13-21(20)22/h6-8,11-14,19H,2-5,9-10,15-18H2,1H3,(H,26,30)
Definition date:	2015-08-25
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-yl-propanamide

IO2

IO2
Name:	2-(4-phenylmethoxyphenyl)ethanoic acid
Formula:	C15 H14 O3
SMILES:	OC(=O)Cc1ccc(OCc2ccccc2)cc1
InChi:	InChI=1S/C15H14O3/c16-15(17)10-12-6-8-14(9-7-12)18-11-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,16,17)
Definition date:	2015-10-29
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	2-(4-phenylmethoxyphenyl)ethanoic acid

KI3

KI3
Name:	3-amino-2-benzoyl-4-methylthieno[2,3-b]pyridin-6-ol
Formula:	C15 H12 N2 O2 S
SMILES:	Oc1nc2c(c(c1)C)c(c(s2)C(c3ccccc3)=O)N
InChi:	InChI=1S/C15H12N2O2S/c1-8-7-10(18)17-15-11(8)12(16)14(20-15)13(19)9-5-3-2-4-6-9/h2-7H,16H2,1H3,(H,17,18)
Definition date:	2016-01-27
Last modified:	2016-02-19
Release date:	2016-02-24
Identifier:	(3-amino-6-hydroxy-4-methylthieno[2,3-b]pyridin-2-yl)(phenyl)methanone

M2A

M2A
Name:	[(2~{R},3~{R},4~{R},5~{S})-2-(6-aminopurin-9-yl)-4-oxidanyl-5-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate
Formula:	C18 H22 N6 O11 P2
SMILES:	CNc1ccccc1C(=O)O[CH]2[CH](O)[CH](CO[P](O)(=O)O[P](O)(O)=O)O[CH]2n3cnc4c(N)ncnc34
InChi:	InChI=1S/C18H22N6O11P2/c1-20-10-5-3-2-4-9(10)18(26)34-14-13(25)11(6-32-37(30,31)35-36(27,28)29)33-17(14)24-8-23-12-15(19)21-7-22-16(12)24/h2-5,7-8,11,13-14,17,20,25H,6H2,1H3,(H,30,31)(H2,19,21,22)(H2,27,28,29)/t11-,13+,14+,17+/m0/s1
Definition date:	2015-12-23
Last modified:	2016-02-19
Release date:	2016-02-24
Identifier:	[(2~{R},3~{R},4~{R},5~{S})-2-(6-aminopurin-9-yl)-4-oxidanyl-5-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate

44V

44V
Name:	(6S)-2-amino-6-methyl-5,6,7,8-tetrahydropteridin-4(3H)-one
Formula:	C7 H11 N5 O
SMILES:	O=C1C2=C(N=C(N)N1)NCC(N2)C
InChi:	InChI=1S/C7H11N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h3,10H,2H2,1H3,(H4,8,9,11,12,13)/t3-/m0/s1
Definition date:	2015-02-05
Last modified:	2016-02-19
Release date:	2016-02-24
Identifier:	(6S)-2-amino-6-methyl-5,6,7,8-tetrahydropteridin-4(3H)-one

44W

44W
Name:	2-amino-6-methyl-7,8-dihydropteridin-4(3H)-one
Formula:	C7 H9 N5 O
SMILES:	O=C1C=2N=C(CNC=2N=C(N)N1)C
InChi:	InChI=1S/C7H9N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h2H2,1H3,(H4,8,9,11,12,13)
Definition date:	2015-02-05
Last modified:	2016-02-19
Release date:	2016-02-24
Identifier:	2-amino-6-methyl-7,8-dihydropteridin-4(3H)-one

4W9

4W9
Name:	(4S,4aS,6aS,8R,9R,10aR,13R,14aS,18aR,18bR)-9-ethyl-4,8,19-trihydroxy-10a,12,13,18a-tetramethyl-2,3,4,4a,5,6,6a,7,8,9,10,10a,13,14,18a,18b-hexadecahydro-1H-14a,17-(metheno)benzo[b]naphtho[2,1-h]azacyclododecine-16,18(15H,17H)-dione
Formula:	C30 H45 N O5
SMILES:	C32(C(C5=C(C1(CC(C(=CC1(CC(CC)C(CC2CCC4C3CCCC4O)O)C)C)C)NC5=O)O)=O)C
InChi:	InChI=1S/C30H45NO5/c1-6-18-15-28(4)13-16(2)17(3)14-30(28)26(35)24(27(36)31-30)25(34)29(5)19(12-23(18)33)10-11-20-21(29)8-7-9-22(20)32/h13,17-23,32-33,35H,6-12,14-15H2,1-5H3,(H,31,36)/t17-,18-,19+,20+,21-,22+,23-,28+,29-,30-/m1/s1
Definition date:	2015-06-11
Last modified:	2016-02-19
Release date:	2016-02-24
Identifier:	(4S,4aS,6aS,8R,9R,10aR,13R,14aS,18aR,18bR)-9-ethyl-4,8,19-trihydroxy-10a,12,13,18a-tetramethyl-2,3,4,4a,5,6,6a,7,8,9,10,10a,13,14,18a,18b-hexadecahydro-1H-14a,17-(metheno)benzo[b]naphtho[2,1-h]azacyclododecine-16,18(15H,17H)-dione

5YC

5YC
Name:	7-[[ethyl(phenyl)amino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
Formula:	C15 H16 N4 O S
SMILES:	CCN(CC1=CC(=O)N2N=C(C)SC2=N1)c3ccccc3
InChi:	InChI=1S/C15H16N4OS/c1-3-18(13-7-5-4-6-8-13)10-12-9-14(20)19-15(16-12)21-11(2)17-19/h4-9H,3,10H2,1-2H3
Definition date:	2016-01-05
Last modified:	2016-02-19
Release date:	2016-02-24
Identifier:	7-[[ethyl(phenyl)amino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

5YD

5YD
Name:	4-[[(4-fluorophenyl)sulfonylamino]methyl]-~{N}-(pyridin-3-ylmethyl)benzamide
Formula:	C20 H18 F N3 O3 S
SMILES:	Fc1ccc(cc1)[S](=O)(=O)NCc2ccc(cc2)C(=O)NCc3cccnc3
InChi:	InChI=1S/C20H18FN3O3S/c21-18-7-9-19(10-8-18)28(26,27)24-14-15-3-5-17(6-4-15)20(25)23-13-16-2-1-11-22-12-16/h1-12,24H,13-14H2,(H,23,25)
Definition date:	2016-01-05
Last modified:	2016-02-19
Release date:	2016-02-24
Identifier:	4-[[(4-fluorophenyl)sulfonylamino]methyl]-~{N}-(pyridin-3-ylmethyl)benzamide

5YE

5YE
Name:	6-[[ethyl-(4-fluorophenyl)amino]methyl]-2,3-dihydro-1~{H}-cyclopenta[3,4][1,3]thiazolo[1,4-~{a}]pyrimidin-8-one
Formula:	C18 H18 F N3 O S
SMILES:	CCN(CC1=CC(=O)N2C3=C(CCC3)SC2=N1)c4ccc(F)cc4
InChi:	InChI=1S/C18H18FN3OS/c1-2-21(14-8-6-12(19)7-9-14)11-13-10-17(23)22-15-4-3-5-16(15)24-18(22)20-13/h6-10H,2-5,11H2,1H3
Definition date:	2016-01-05
Last modified:	2016-02-19
Release date:	2016-02-24
Identifier:	6-[[ethyl-(4-fluorophenyl)amino]methyl]-2,3-dihydro-1~{H}-cyclopenta[3,4][1,3]thiazolo[1,4-~{a}]pyrimidin-8-one

5YF

5YF
Name:	7-[(4-fluoranylphenoxy)methyl]-3-[(1~{S},2~{S})-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
Formula:	C18 H17 F N2 O3 S
SMILES:	CC1=C([CH]2C[CH]2CO)N3C(=O)C=C(COc4ccc(F)cc4)N=C3S1
InChi:	InChI=1S/C18H17FN2O3S/c1-10-17(15-6-11(15)8-22)21-16(23)7-13(20-18(21)25-10)9-24-14-4-2-12(19)3-5-14/h2-5,7,11,15,22H,6,8-9H2,1H3/t11-,15+/m1/s1
Definition date:	2016-01-05
Last modified:	2016-02-19
Release date:	2016-02-24
Identifier:	7-[(4-fluoranylphenoxy)methyl]-3-[(1~{S},2~{S})-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

3K3

3K3
Name:	5-({(1R,1aS,6bR)-1-[5-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl}oxy)-3,4-dihydro-1,8-naphthyridin-2(1H)-one
Formula:	C25 H17 F3 N4 O3
SMILES:	FC(F)(F)c1cc2nc(nc2cc1)C4C3c7c(OC34)ccc(Oc6ccnc5NC(=O)CCc56)c7
InChi:	InChI=1S/C25H17F3N4O3/c26-25(27,28)11-1-4-15-16(9-11)31-24(30-15)21-20-14-10-12(2-5-17(14)35-22(20)21)34-18-7-8-29-23-13(18)3-6-19(33)32-23/h1-2,4-5,7-10,20-22H,3,6H2,(H,30,31)(H,29,32,33)/t20-,21-,22-/m0/s1
Definition date:	2014-08-28
Last modified:	2016-02-19
Release date:	2016-02-24
Identifier:	5-({(1R,1aS,6bR)-1-[5-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl}oxy)-3,4-dihydro-1,8-naphthyridin-2(1H)-one

CVC

CVC
Name:	[(1~{R},5~{R},6~{R},8~{R})-6-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,3-bis(oxidanyl)-2,4,7-trioxa-3$l^{4}-vanadabicyclo[3.3.0]octan-8-yl]methyl dihydrogen phosphate
Formula:	C9 H14 N3 O10 P V
SMILES:	NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH]3O[V](O)(O)O[CH]23
InChi:	InChI=1S/C9H12N3O8P.2H2O.V/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18
Definition date:	2015-10-19
Last modified:	2016-02-19
Release date:	2016-02-24
Identifier:	[(1~{R},5~{R},6~{R},8~{R})-6-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,3-bis(oxidanyl)-2,4,7-trioxa-3$l^{4}-vanadabicyclo[3.3.0]octan-8-yl]methyl dihydrogen phosphate

SKT

SKT
Name:	(3~{R},4~{R},5~{R})-5-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3,4-bis(oxidanyl)cyclohexene-1-carboxylic acid
Formula:	C16 H16 O7
SMILES:	O[CH]1C=C(C[CH](OC(=O)C=Cc2ccc(O)cc2)[CH]1O)C(O)=O
InChi:	InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/b6-3+/t12-,13-,15-/m1/s1
Definition date:	2015-12-14
Last modified:	2016-02-19
Release date:	2016-02-24
Identifier:	(3~{R},4~{R},5~{R})-5-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3,4-bis(oxidanyl)cyclohexene-1-carboxylic acid

5QH

5QH
Name:	~{N}-[(2~{S})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]-3-pyridin-2-yl-benzamide
Formula:	C24 H25 N3 O2
SMILES:	O[CH](CNC(=O)c1cccc(c1)c2ccccn2)CN3CCc4ccccc4C3
InChi:	InChI=1S/C24H25N3O2/c28-22(17-27-13-11-18-6-1-2-7-21(18)16-27)15-26-24(29)20-9-5-8-19(14-20)23-10-3-4-12-25-23/h1-10,12,14,22,28H,11,13,15-17H2,(H,26,29)/t22-/m0/s1
Definition date:	2015-11-10
Last modified:	2016-02-19
Release date:	2016-02-24
Identifier:	~{N}-[(2~{S})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]-3-pyridin-2-yl-benzamide

5QJ

5QJ
Name:	(2~{S})-1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyridin-2-yl]amino]propan-2-ol
Formula:	C25 H27 N5 O
SMILES:	Cn1cnc2ccc(cc12)c3ccnc(NC[CH](O)CN4CCc5ccccc5C4)c3
InChi:	InChI=1S/C25H27N5O/c1-29-17-28-23-7-6-19(12-24(23)29)20-8-10-26-25(13-20)27-14-22(31)16-30-11-9-18-4-2-3-5-21(18)15-30/h2-8,10,12-13,17,22,31H,9,11,14-16H2,1H3,(H,26,27)/t22-/m0/s1
Definition date:	2015-11-10
Last modified:	2016-02-19
Release date:	2016-02-24
Identifier:	(2~{S})-1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyridin-2-yl]amino]propan-2-ol

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