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4XC

4XC
Name:	3-(8-amino-3,4-dihydroisoquinolin-2(1H)-yl)-N-methylpropanamide
Formula:	C13 H19 N3 O
SMILES:	C1N(Cc2c(C1)cccc2N)CCC(NC)=O
InChi:	InChI=1S/C13H19N3O/c1-15-13(17)6-8-16-7-5-10-3-2-4-12(14)11(10)9-16/h2-4H,5-9,14H2,1H3,(H,15,17)
Definition date:	2015-06-16
Last modified:	2016-06-24
Release date:	2016-06-29
Identifier:	3-(8-amino-3,4-dihydroisoquinolin-2(1H)-yl)-N-methylpropanamide

4XD

4XD
Name:	2-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinolin-8-amine
Formula:	C12 H18 N2 O
SMILES:	C1N(Cc2c(C1)cccc2N)CCOC
InChi:	InChI=1S/C12H18N2O/c1-15-8-7-14-6-5-10-3-2-4-12(13)11(10)9-14/h2-4H,5-9,13H2,1H3
Definition date:	2015-06-16
Last modified:	2016-06-24
Release date:	2016-06-29
Identifier:	2-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinolin-8-amine

4XG

4XG
Name:	2-[3-(dimethylamino)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
Formula:	C14 H23 N3
SMILES:	C1N(Cc2c(C1)cccc2N)CCCN(C)C
InChi:	InChI=1S/C14H23N3/c1-16(2)8-4-9-17-10-7-12-5-3-6-14(15)13(12)11-17/h3,5-6H,4,7-11,15H2,1-2H3
Definition date:	2015-06-17
Last modified:	2016-06-24
Release date:	2016-06-29
Identifier:	2-[3-(dimethylamino)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine

4XJ

4XJ
Name:	2-(1,3-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinolin-8-amine
Formula:	C14 H22 N2 O2
SMILES:	COCC(N2CCc1cccc(c1C2)N)COC
InChi:	InChI=1S/C14H22N2O2/c1-17-9-12(10-18-2)16-7-6-11-4-3-5-14(15)13(11)8-16/h3-5,12H,6-10,15H2,1-2H3
Definition date:	2015-06-17
Last modified:	2016-06-24
Release date:	2016-06-29
Identifier:	2-(1,3-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinolin-8-amine

4XK

4XK
Name:	2-[3-(tetrahydro-2H-pyran-4-yloxy)propyl]-1,2,3,4-tetrahydroisoquinolin-5-amine
Formula:	C17 H26 N2 O2
SMILES:	C1N(Cc2c(C1)c(N)ccc2)CCCOC3CCOCC3
InChi:	InChI=1S/C17H26N2O2/c18-17-4-1-3-14-13-19(9-5-16(14)17)8-2-10-21-15-6-11-20-12-7-15/h1,3-4,15H,2,5-13,18H2
Definition date:	2015-06-17
Last modified:	2016-06-24
Release date:	2016-06-29
Identifier:	2-[3-(tetrahydro-2H-pyran-4-yloxy)propyl]-1,2,3,4-tetrahydroisoquinolin-5-amine

4XL

4XL
Name:	2-[3-(morpholin-4-yl)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
Formula:	C16 H25 N3 O
SMILES:	C1N(Cc2c(C1)cccc2N)CCCN3CCOCC3
InChi:	InChI=1S/C16H25N3O/c17-16-4-1-3-14-5-8-19(13-15(14)16)7-2-6-18-9-11-20-12-10-18/h1,3-4H,2,5-13,17H2
Definition date:	2015-06-17
Last modified:	2016-06-24
Release date:	2016-06-29
Identifier:	2-[3-(morpholin-4-yl)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine

4XM

4XM
Name:	2-[3-(tetrahydro-2H-pyran-4-yloxy)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
Formula:	C17 H26 N2 O2
SMILES:	C1N(Cc2c(C1)cccc2N)CCCOC3CCOCC3
InChi:	InChI=1S/C17H26N2O2/c18-17-4-1-3-14-5-9-19(13-16(14)17)8-2-10-21-15-6-11-20-12-7-15/h1,3-4,15H,2,5-13,18H2
Definition date:	2015-06-17
Last modified:	2016-06-24
Release date:	2016-06-29
Identifier:	2-[3-(tetrahydro-2H-pyran-4-yloxy)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine

4Z2

4Z2
Name:	2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl]pyridine-4-carboxamide
Formula:	C22 H28 N4 O2
SMILES:	C1CCC1Nc2nccc(c2)C(NCC(O)CN3Cc4c(CC3)cccc4)=O
InChi:	InChI=1S/C22H28N4O2/c27-20(15-26-11-9-16-4-1-2-5-18(16)14-26)13-24-22(28)17-8-10-23-21(12-17)25-19-6-3-7-19/h1-2,4-5,8,10,12,19-20,27H,3,6-7,9,11,13-15H2,(H,23,25)(H,24,28)/t20-/m0/s1
Definition date:	2015-06-29
Last modified:	2016-06-24
Release date:	2016-06-29
Identifier:	2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl]pyridine-4-carboxamide

5LC

5LC
Name:	N,N'-pentane-1,5-diylbis(2,3-dihydroxybenzamide)
Formula:	C19 H22 N2 O6
SMILES:	O=C(c1cccc(O)c1O)NCCCCCNC(=O)c2cccc(O)c2O
InChi:	InChI=1S/C19H22N2O6/c22-14-8-4-6-12(16(14)24)18(26)20-10-2-1-3-11-21-19(27)13-7-5-9-15(23)17(13)25/h4-9,22-25H,1-3,10-11H2,(H,20,26)(H,21,27)
Definition date:	2014-05-16
Last modified:	2016-06-24
Release date:	2016-06-29
Identifier:	N,N'-pentane-1,5-diylbis(2,3-dihydroxybenzamide)

FC4

FC4
Name:	(2R)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide
Formula:	C20 H16 Cl N5 O4 S2
SMILES:	c1cc(Cl)ccc1C2=C(C(=O)NC(=N2)SC(C)C(=O)Nc3ccc(cc3)S(=O)(=O)N)C#N
InChi:	InChI=1S/C20H16ClN5O4S2/c1-11(18(27)24-14-6-8-15(9-7-14)32(23,29)30)31-20-25-17(16(10-22)19(28)26-20)12-2-4-13(21)5-3-12/h2-9,11H,1H3,(H,24,27)(H2,23,29,30)(H,25,26,28)/t11-/m1/s1
Definition date:	2016-04-11
Last modified:	2016-06-24
Release date:	2016-06-29
Identifier:	(2R)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide

IB1

IB1
Name:	4-{[4-(2,6-difluoro-4-methoxybenzene-1-carbonyl)pyrimidin-2-yl]amino}benzonitrile
Formula:	C19 H12 F2 N4 O2
SMILES:	c1cnc(nc1C(=O)c2c(F)cc(cc2F)OC)Nc3ccc(cc3)C#N
InChi:	InChI=1S/C19H12F2N4O2/c1-27-13-8-14(20)17(15(21)9-13)18(26)16-6-7-23-19(25-16)24-12-4-2-11(10-22)3-5-12/h2-9H,1H3,(H,23,24,25)
Definition date:	2016-05-18
Last modified:	2016-06-24
Release date:	2016-06-29
Identifier:	4-{[4-(2,6-difluoro-4-methoxybenzene-1-carbonyl)pyrimidin-2-yl]amino}benzonitrile

K56

K56
Name:	3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-1,4-dihydroquinazolin-2-one
Formula:	C24 H27 N5 O3
SMILES:	COc1cc2ncnc(N3CCC(CC3)CN4Cc5ccccc5NC4=O)c2cc1OC
InChi:	InChI=1S/C24H27N5O3/c1-31-21-11-18-20(12-22(21)32-2)25-15-26-23(18)28-9-7-16(8-10-28)13-29-14-17-5-3-4-6-19(17)27-24(29)30/h3-6,11-12,15-16H,7-10,13-14H2,1-2H3,(H,27,30)
Definition date:	2015-11-19
Last modified:	2016-06-17
Release date:	2016-06-22
Identifier:	3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-1,4-dihydroquinazolin-2-one

KOH

KOH
Name:	3-[2-chloranyl-4-(1~{H}-imidazol-2-yl)phenoxy]propanoic acid
Formula:	C12 H11 Cl N2 O3
SMILES:	OC(=O)CCOc1ccc(cc1Cl)c2[nH]ccn2
InChi:	InChI=1S/C12H11ClN2O3/c13-9-7-8(12-14-4-5-15-12)1-2-10(9)18-6-3-11(16)17/h1-2,4-5,7H,3,6H2,(H,14,15)(H,16,17)
Definition date:	2016-06-09
Last modified:	2016-06-17
Release date:	2016-06-22
Identifier:	3-[2-chloranyl-4-(1~{H}-imidazol-2-yl)phenoxy]propanoic acid

L19

L19
Name:	3-[5-cyclopropyl-3-(3-methoxypyridin-4-yl)-2-phenyl-1H-indol-1-yl]propanoic acid
Formula:	C26 H24 N2 O3
SMILES:	O=C(O)CCn1c5c(c(c1c2ccccc2)c3c(cncc3)OC)cc(C4CC4)cc5
InChi:	InChI=1S/C26H24N2O3/c1-31-23-16-27-13-11-20(23)25-21-15-19(17-7-8-17)9-10-22(21)28(14-12-24(29)30)26(25)18-5-3-2-4-6-18/h2-6,9-11,13,15-17H,7-8,12,14H2,1H3,(H,29,30)
Definition date:	2015-08-12
Last modified:	2016-06-17
Release date:	2016-06-22
Identifier:	3-[5-cyclopropyl-3-(3-methoxypyridin-4-yl)-2-phenyl-1H-indol-1-yl]propanoic acid

L96

L96
Name:	3-{5-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(propan-2-yloxy)phenyl]-1H-indol-1-yl}propanoic acid
Formula:	C28 H31 N3 O3
SMILES:	O=C(O)CCn1c5c(c(c1c2cccc(c2)OC(C)C)c3c(nnc3C)C)cc(C4CC4)cc5
InChi:	InChI=1S/C28H31N3O3/c1-16(2)34-22-7-5-6-21(14-22)28-27(26-17(3)29-30-18(26)4)23-15-20(19-8-9-19)10-11-24(23)31(28)13-12-25(32)33/h5-7,10-11,14-16,19H,8-9,12-13H2,1-4H3,(H,29,30)(H,32,33)
Definition date:	2015-08-12
Last modified:	2016-06-17
Release date:	2016-06-22
Identifier:	3-{5-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(propan-2-yloxy)phenyl]-1H-indol-1-yl}propanoic acid

57P

57P
Name:	3-(5-cyclopropyl-2,3-diphenyl-1H-indol-1-yl)propanoic acid
Formula:	C26 H23 N O2
SMILES:	c25c(n(CCC(=O)O)c(c1ccccc1)c2c3ccccc3)ccc(C4CC4)c5
InChi:	InChI=1S/C26H23NO2/c28-24(29)15-16-27-23-14-13-21(18-11-12-18)17-22(23)25(19-7-3-1-4-8-19)26(27)20-9-5-2-6-10-20/h1-10,13-14,17-18H,11-12,15-16H2,(H,28,29)
Definition date:	2015-08-12
Last modified:	2016-06-17
Release date:	2016-06-22
Identifier:	3-(5-cyclopropyl-2,3-diphenyl-1H-indol-1-yl)propanoic acid

57Q

57Q
Name:	3-(2-phenyl-1H-indol-1-yl)propanoic acid
Formula:	C17 H15 N O2
SMILES:	O=C(CCn1c(cc2c1cccc2)c3ccccc3)O
InChi:	InChI=1S/C17H15NO2/c19-17(20)10-11-18-15-9-5-4-8-14(15)12-16(18)13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,19,20)
Definition date:	2015-08-12
Last modified:	2016-06-17
Release date:	2016-06-22
Identifier:	3-(2-phenyl-1H-indol-1-yl)propanoic acid

67D

67D
Name:	3-(5-O-{[3-(1H-indol-3-yl)propanoyl]sulfamoyl}-beta-D-ribofuranosyl)-3H-imidazo[2,1-i]purine
Formula:	C23 H23 N7 O7 S
SMILES:	S(NC(CCc2c1ccccc1nc2)=O)(=O)(OCC6OC(n5c4c(c3n(ccn3)cn4)nc5)C(C6O)O)=O
InChi:	InChI=1S/C23H23N7O7S/c31-17(6-5-13-9-25-15-4-2-1-3-14(13)15)28-38(34,35)36-10-16-19(32)20(33)23(37-16)30-12-26-18-21-24-7-8-29(21)11-27-22(18)30/h1-4,7-9,11-12,16,19-20,23,25,32-33H,5-6,10H2,(H,28,31)/t16-,19-,20-,23-/m1/s1
Definition date:	2016-02-10
Last modified:	2016-06-17
Release date:	2016-06-22
Identifier:	3-(5-O-{[3-(1H-indol-3-yl)propanoyl]sulfamoyl}-beta-D-ribofuranosyl)-3H-imidazo[2,1-i]purine

67O

67O
Name:	(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-hydroxy-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione
Formula:	C30 H30 F N5 O4
SMILES:	C3(N(C)Cc1cc(cc(c1O)F)NC(OCC(C)c2ccc(cc2C)C3Nc4cc5c(cc4)c(ncc5)N)=O)=O
InChi:	InChI=1S/C30H30FN5O4/c1-16-10-19-4-6-23(16)17(2)15-40-30(39)35-22-12-20(27(37)25(31)13-22)14-36(3)29(38)26(19)34-21-5-7-24-18(11-21)8-9-33-28(24)32/h4-13,17,26,34,37H,14-15H2,1-3H3,(H2,32,33)(H,35,39)/t17-,26+/m0/s1
Definition date:	2016-02-12
Last modified:	2016-06-17
Release date:	2016-06-22
Identifier:	(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-hydroxy-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione

6B3

6B3
Name:	2'-[(6-oxo-5,6-dihydrophenanthridin-3-yl)carbamoyl][1,1'-biphenyl]-2-carboxylic acid
Formula:	C27 H18 N2 O4
SMILES:	c21ccccc1C(Nc3c2ccc(c3)NC(c4ccccc4c5c(cccc5)C(O)=O)=O)=O
InChi:	InChI=1S/C27H18N2O4/c30-25(21-10-4-1-7-17(21)18-8-3-6-12-23(18)27(32)33)28-16-13-14-20-19-9-2-5-11-22(19)26(31)29-24(20)15-16/h1-15H,(H,28,30)(H,29,31)(H,32,33)
Definition date:	2016-03-01
Last modified:	2016-06-17
Release date:	2016-06-22
Identifier:	2'-[(6-oxo-5,6-dihydrophenanthridin-3-yl)carbamoyl][1,1'-biphenyl]-2-carboxylic acid

6CD

6CD
Name:	2-(tert-butylamino)-3-methyl-8-[(6R)-6-methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4(3H)-one
Formula:	C20 H23 N5 O2
SMILES:	CC1c4c(C(N1)=O)cc(c2cccc3C(=O)N(C)C(=Nc23)NC(C)(C)C)n4
InChi:	InChI=1S/C20H23N5O2/c1-10-15-13(17(26)21-10)9-14(22-15)11-7-6-8-12-16(11)23-19(24-20(2,3)4)25(5)18(12)27/h6-10,22H,1-5H3,(H,21,26)(H,23,24)/t10-/m1/s1
Definition date:	2016-03-10
Last modified:	2016-06-17
Release date:	2016-06-22
Identifier:	2-(tert-butylamino)-3-methyl-8-[(6R)-6-methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4(3H)-one

6KT

6KT
Name:	2-amino-1,3-benzothiazole-6-carboxamide
Formula:	C8 H7 N3 O S
SMILES:	c2c1c(nc(N)s1)ccc2C(=O)N
InChi:	InChI=1S/C8H7N3OS/c9-7(12)4-1-2-5-6(3-4)13-8(10)11-5/h1-3H,(H2,9,12)(H2,10,11)
Definition date:	2016-04-25
Last modified:	2016-06-17
Release date:	2016-06-22
Identifier:	2-amino-1,3-benzothiazole-6-carboxamide

6NR

6NR
Name:	(2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-5-cyano-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid
Formula:	C16 H20 N6 O5 S
SMILES:	N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cc(C#N)c3c(N)ncnc23)C(O)=O
InChi:	InChI=1S/C16H20N6O5S/c17-3-7-4-22(14-10(7)13(19)20-6-21-14)15-12(24)11(23)9(27-15)5-28-2-1-8(18)16(25)26/h4,6,8-9,11-12,15,23-24H,1-2,5,18H2,(H,25,26)(H2,19,20,21)/t8-,9+,11+,12+,15+/m0/s1
Definition date:	2016-05-11
Last modified:	2016-06-17
Release date:	2016-06-22
Identifier:	(2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-5-cyano-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid

6Q7

6Q7
Name:	4-{5-(3-tert-butylphenyl)-1-[4-(methylsulfonyl)phenyl]-1H-pyrazol-3-yl}benzoic acid
Formula:	C27 H26 N2 O4 S
SMILES:	c4c(c3cc(c1cc(ccc1)C(C)(C)C)n(c2ccc(cc2)S(C)(=O)=O)n3)ccc(c4)C(O)=O
InChi:	InChI=1S/C27H26N2O4S/c1-27(2,3)21-7-5-6-20(16-21)25-17-24(18-8-10-19(11-9-18)26(30)31)28-29(25)22-12-14-23(15-13-22)34(4,32)33/h5-17H,1-4H3,(H,30,31)
Definition date:	2016-05-20
Last modified:	2016-06-17
Release date:	2016-06-22
Identifier:	4-{5-(3-tert-butylphenyl)-1-[4-(methylsulfonyl)phenyl]-1H-pyrazol-3-yl}benzoic acid

5WJ

5WJ
Name:	~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide
Formula:	C23 H26 N4 O5 S
SMILES:	COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)N4CCCCCC4
InChi:	InChI=1S/C23H26N4O5S/c1-32-21-11-10-16(33(30,31)27-12-6-2-3-7-13-27)14-20(21)24-22(28)15-19-17-8-4-5-9-18(17)23(29)26-25-19/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3,(H,24,28)(H,26,29)
Definition date:	2015-12-15
Last modified:	2016-06-17
Release date:	2016-06-22
Identifier:	~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide

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