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4ZB
4ZB
Name:(3R)-3-methyl-1-(4-{[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)pyrrolidine-3-carboxamide
Formula:C20 H26 N8 O
SMILES:c21nc(C)n(C(C)C)c1cc(nc2)Nc3ccnc(n3)N4CCC(C(=O)N)(C4)C
InChi:InChI=1S/C20H26N8O/c1-12(2)28-13(3)24-14-10-23-17(9-15(14)28)25-16-5-7-22-19(26-16)27-8-6-20(4,11-27)18(21)29/h5,7,9-10,12H,6,8,11H2,1-4H3,(H2,21,29)(H,22,23,25,26)/t20-/m1/s1
Definition date:2015-07-01
Last modified:2015-10-30
Release date:2015-10-28
Identifier:(3R)-3-methyl-1-(4-{[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)pyrrolidine-3-carboxamide
520
520
Name:4'-(4-aminobenzoyl)biphenyl-4-sulfonamide
Formula:C19 H16 N2 O3 S
SMILES:c1c(ccc(c1)N)C(c2ccc(cc2)c3ccc(S(=O)(=O)N)cc3)=O
InChi:InChI=1S/C19H16N2O3S/c20-17-9-5-16(6-10-17)19(22)15-3-1-13(2-4-15)14-7-11-18(12-8-14)25(21,23)24/h1-12H,20H2,(H2,21,23,24)
Definition date:2015-07-15
Last modified:2015-10-30
Release date:2015-11-04
Identifier:4'-(4-aminobenzoyl)biphenyl-4-sulfonamide
5ML
5ML
Name:3-methyl-~{N}-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-yl-phenyl]benzamide
Formula:C28 H28 N4 O
SMILES:CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(C)c3)c4cnc5ccccc5c4
InChi:InChI=1S/C28H28N4O/c1-20-6-5-8-23(16-20)28(33)30-26-18-21(10-11-27(26)32-14-12-31(2)13-15-32)24-17-22-7-3-4-9-25(22)29-19-24/h3-11,16-19H,12-15H2,1-2H3,(H,30,33)
Definition date:2015-10-22
Last modified:2015-10-30
Release date:2015-11-04
Identifier:3-methyl-~{N}-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-yl-phenyl]benzamide
5MN
5MN
Name:~{N}-[5-(1~{H}-indol-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methyl-benzamide
Formula:C27 H28 N4 O
SMILES:CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(C)c3)c4ccc5[nH]ccc5c4
InChi:InChI=1S/C27H28N4O/c1-19-4-3-5-23(16-19)27(32)29-25-18-21(20-6-8-24-22(17-20)10-11-28-24)7-9-26(25)31-14-12-30(2)13-15-31/h3-11,16-18,28H,12-15H2,1-2H3,(H,29,32)
Definition date:2015-10-22
Last modified:2015-10-30
Release date:2015-11-04
Identifier:~{N}-[5-(1~{H}-indol-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methyl-benzamide
TUE
TUE
Name:7-[[5-[(methylideneamino)methyl]pyridin-3-yl]oxymethyl]quinolin-2-amine
Formula:C17 H16 N4 O
SMILES:Nc1ccc2ccc(COc3cncc(CN=C)c3)cc2n1
InChi:InChI=1S/C17H16N4O/c1-19-8-13-6-15(10-20-9-13)22-11-12-2-3-14-4-5-17(18)21-16(14)7-12/h2-7,9-10H,1,8,11H2,(H2,18,21)
Definition date:2015-08-21
Last modified:2015-10-23
Release date:2015-10-28
Identifier:7-[[5-[(methylideneamino)methyl]pyridin-3-yl]oxymethyl]quinolin-2-amine
UO1
UO1
Name:N-(1-acetyl-1H-indol-3-yl)-N-(5-hydroxy-2-methylphenyl)acetamide
Formula:C19 H18 N2 O3
SMILES:CC(=O)n1c3c(c(c1)N(c2cc(ccc2C)O)C(C)=O)cccc3
InChi:InChI=1S/C19H18N2O3/c1-12-8-9-15(24)10-18(12)21(14(3)23)19-11-20(13(2)22)17-7-5-4-6-16(17)19/h4-11,24H,1-3H3
Definition date:2015-10-12
Last modified:2015-10-23
Release date:2015-10-28
Identifier:N-(1-acetyl-1H-indol-3-yl)-N-(5-hydroxy-2-methylphenyl)acetamide
PVZ
PVZ
Name:[1-hydroxy-2-(1-nonyl-1H-3lambda~5~-imidazol-3-yl)ethane-1,1-diyl]bis(phosphonic acid)
Formula:C14 H29 N2 O7 P2
SMILES:O=P(O)(O)C(O)(P(=O)(O)O)C[n+]1ccn(c1)CCCCCCCCC
InChi:InChI=1S/C14H28N2O7P2/c1-2-3-4-5-6-7-8-9-15-10-11-16(13-15)12-14(17,24(18,19)20)25(21,22)23/h10-11,13,17H,2-9,12H2,1H3,(H3-,18,19,20,21,22,23)/p+1
Definition date:2015-01-27
Last modified:2015-10-23
Release date:2015-10-28
Identifier:3-(2-hydroxy-2,2-diphosphonoethyl)-1-nonyl-1H-imidazol-3-ium
G76
G76
Name:[2-(1-heptyl-1H-imidazol-3-ium-3-yl)ethane-1,1-diyl]bis(phosphonate)
Formula:C12 H21 N2 O6 P2
SMILES:[O-]P([O-])(=O)C(P([O-])([O-])=O)C[n+]1ccn(c1)CCCCCCC
InChi:InChI=1S/C12H24N2O6P2/c1-2-3-4-5-6-7-13-8-9-14(11-13)10-12(21(15,16)17)22(18,19)20/h8-9,11-12H,2-7,10H2,1H3,(H3-,15,16,17,18,19,20)/p-3
Definition date:2015-02-10
Last modified:2015-10-23
Release date:2015-10-28
Identifier:[2-(1-heptyl-1H-imidazol-3-ium-3-yl)ethane-1,1-diyl]bis(phosphonate)
XEB
XEB
Name:7-[[4-chloranyl-3-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine
Formula:C18 H18 Cl N3 O
SMILES:CNCc1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl
InChi:InChI=1S/C18H18ClN3O/c1-21-10-14-9-15(5-6-16(14)19)23-11-12-2-3-13-4-7-18(20)22-17(13)8-12/h2-9,21H,10-11H2,1H3,(H2,20,22)
Definition date:2015-08-21
Last modified:2015-10-23
Release date:2015-10-28
Identifier:7-[[4-chloranyl-3-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine
QAF
QAF
Name:{2-[3-(hex-1-yn-1-yl)pyridinium-1-yl]ethane-1,1-diyl}bis(phosphonate)
Formula:C13 H16 N O6 P2
SMILES:[O-]P([O-])(=O)C(P([O-])([O-])=O)C[n+]1cccc(C#CCCCC)c1
InChi:InChI=1S/C13H19NO6P2/c1-2-3-4-5-7-12-8-6-9-14(10-12)11-13(21(15,16)17)22(18,19)20/h6,8-10,13H,2-4,11H2,1H3,(H3-,15,16,17,18,19,20)/p-3
Definition date:2015-01-02
Last modified:2015-10-23
Release date:2015-10-28
Identifier:{2-[3-(hex-1-yn-1-yl)pyridinium-1-yl]ethane-1,1-diyl}bis(phosphonate)
1OO
1OO
Name:N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}-4-(trifluoromethyl)benzenesulfonamide
Formula:C21 H11 Cl F5 N3 O3 S
SMILES:FC(F)(F)c1ccc(cc1)S(=O)(=O)Nc2ccc(F)c(c2F)C(=O)c4c3cc(Cl)cnc3nc4
InChi:InChI=1S/C21H11ClF5N3O3S/c22-11-7-13-14(9-29-20(13)28-8-11)19(31)17-15(23)5-6-16(18(17)24)30-34(32,33)12-3-1-10(2-4-12)21(25,26)27/h1-9,30H,(H,28,29)
Definition date:2013-04-11
Last modified:2015-10-23
Release date:2015-10-28
Identifier:N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}-4-(trifluoromethyl)benzenesulfonamide
9M9
9M9
Name:7-[[3-(aminomethyl)phenoxy]methyl]quinolin-2-amine
Formula:C17 H17 N3 O
SMILES:NCc1cccc(OCc2ccc3ccc(N)nc3c2)c1
InChi:InChI=1S/C17H17N3O/c18-10-12-2-1-3-15(8-12)21-11-13-4-5-14-6-7-17(19)20-16(14)9-13/h1-9H,10-11,18H2,(H2,19,20)
Definition date:2015-08-21
Last modified:2015-10-23
Release date:2015-10-28
Identifier:7-[[3-(aminomethyl)phenoxy]methyl]quinolin-2-amine
7M3
7M3
Name:7-[[3-[(dimethylamino)methyl]phenoxy]methyl]quinolin-2-amine
Formula:C19 H21 N3 O
SMILES:CN(C)Cc1cccc(OCc2ccc3ccc(N)nc3c2)c1
InChi:InChI=1S/C19H21N3O/c1-22(2)12-14-4-3-5-17(10-14)23-13-15-6-7-16-8-9-19(20)21-18(16)11-15/h3-11H,12-13H2,1-2H3,(H2,20,21)
Definition date:2015-08-20
Last modified:2015-10-23
Release date:2015-10-28
Identifier:7-[[3-[(dimethylamino)methyl]phenoxy]methyl]quinolin-2-amine
IA7
IA7
Name:5,7-bis(azanyl)-2-tert-butyl-4-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carbonitrile
Formula:C15 H15 N7 S
SMILES:CC(C)(C)c1nc2nc(N)c(C#N)c(N)c2c(n1)c3sccn3
InChi:InChI=1S/C15H15N7S/c1-15(2,3)14-20-10(13-19-4-5-23-13)8-9(17)7(6-16)11(18)21-12(8)22-14/h4-5H,1-3H3,(H4,17,18,20,21,22)
Definition date:2015-03-20
Last modified:2015-10-23
Release date:2015-10-28
Identifier:5,7-bis(azanyl)-2-tert-butyl-4-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carbonitrile
8VJ
8VJ
Name:7-[[4-[(dimethylamino)methyl]phenoxy]methyl]quinolin-2-amine
Formula:C19 H21 N3 O
SMILES:CN(C)Cc1ccc(OCc2ccc3ccc(N)nc3c2)cc1
InChi:InChI=1S/C19H21N3O/c1-22(2)12-14-4-8-17(9-5-14)23-13-15-3-6-16-7-10-19(20)21-18(16)11-15/h3-11H,12-13H2,1-2H3,(H2,20,21)
Definition date:2015-08-20
Last modified:2015-10-23
Release date:2015-10-28
Identifier:7-[[4-[(dimethylamino)methyl]phenoxy]methyl]quinolin-2-amine
904
904
Name:N'-(3-{[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)-N-ethyl-N-methylsulfuric diamide
Formula:C24 H22 F2 N6 O3 S
SMILES:O=S(=O)(N(CC)C)Nc1ccc(F)c(c1F)C(=O)c3c2cc(cnc2nc3)c4cnc(nc4)C5CC5
InChi:InChI=1S/C24H22F2N6O3S/c1-3-32(2)36(34,35)31-19-7-6-18(25)20(21(19)26)22(33)17-12-30-24-16(17)8-14(9-29-24)15-10-27-23(28-11-15)13-4-5-13/h6-13,31H,3-5H2,1-2H3,(H,29,30)
Definition date:2013-04-11
Last modified:2015-10-23
Release date:2015-10-28
Identifier:N'-(3-{[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)-N-ethyl-N-methylsulfuric diamide
3OT
3OT
Name:2-methoxy-4-{1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazol-5-yl}cyclohepta-2,4,6-trien-1-one
Formula:C29 H31 N3 O3
SMILES:O=C1C=CC=C(C=C1OC)c2cc3nc(n(c3cc2)CCN4CCOCC4)CCc5ccccc5
InChi:InChI=1S/C29H31N3O3/c1-34-28-21-23(8-5-9-27(28)33)24-11-12-26-25(20-24)30-29(13-10-22-6-3-2-4-7-22)32(26)15-14-31-16-18-35-19-17-31/h2-9,11-12,20-21H,10,13-19H2,1H3
Definition date:2014-09-30
Last modified:2015-10-23
Release date:2015-10-28
Identifier:2-methoxy-4-{1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazol-5-yl}cyclohepta-2,4,6-trien-1-one
M85
M85
Name:7-[[3-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine
Formula:C18 H19 N3 O
SMILES:CNCc1cccc(OCc2ccc3ccc(N)nc3c2)c1
InChi:InChI=1S/C18H19N3O/c1-20-11-13-3-2-4-16(9-13)22-12-14-5-6-15-7-8-18(19)21-17(15)10-14/h2-10,20H,11-12H2,1H3,(H2,19,21)
Definition date:2015-08-21
Last modified:2015-10-23
Release date:2015-10-28
Identifier:7-[[3-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine
M94
M94
Name:7-[[3-[2-(methylamino)ethyl]phenoxy]methyl]quinolin-2-amine
Formula:C19 H21 N3 O
SMILES:CNCCc1cccc(OCc2ccc3ccc(N)nc3c2)c1
InChi:InChI=1S/C19H21N3O/c1-21-10-9-14-3-2-4-17(11-14)23-13-15-5-6-16-7-8-19(20)22-18(16)12-15/h2-8,11-12,21H,9-10,13H2,1H3,(H2,20,22)
Definition date:2015-08-20
Last modified:2015-10-23
Release date:2015-10-28
Identifier:7-[[3-[2-(methylamino)ethyl]phenoxy]methyl]quinolin-2-amine
2SN
2SN
Name:7-[[[3-[(dimethylamino)methyl]phenyl]amino]methyl]quinolin-2-amine
Formula:C19 H22 N4
SMILES:CN(C)Cc1cccc(NCc2ccc3ccc(N)nc3c2)c1
InChi:InChI=1S/C19H22N4/c1-23(2)13-15-4-3-5-17(10-15)21-12-14-6-7-16-8-9-19(20)22-18(16)11-14/h3-11,21H,12-13H2,1-2H3,(H2,20,22)
Definition date:2015-08-20
Last modified:2015-10-23
Release date:2015-10-28
Identifier:7-[[[3-[(dimethylamino)methyl]phenyl]amino]methyl]quinolin-2-amine
4YV
4YV
Name:1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1H-imidazo[4,5-c]pyridin-6-amine
Formula:C21 H27 N7 O
SMILES:C1CN(CCC1OC)c2nc(ccn2)Nc4cc3n(cnc3cn4)C5CCCC5
InChi:InChI=1S/C21H27N7O/c1-29-16-7-10-27(11-8-16)21-22-9-6-19(26-21)25-20-12-18-17(13-23-20)24-14-28(18)15-4-2-3-5-15/h6,9,12-16H,2-5,7-8,10-11H2,1H3,(H,22,23,25,26)
Definition date:2015-06-26
Last modified:2015-10-23
Release date:2015-10-28
Identifier:1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1H-imidazo[4,5-c]pyridin-6-amine
4YW
4YW
Name:2-methyl-N-{2-[4-(methylsulfonyl)piperidin-1-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine
Formula:C20 H27 N7 O2 S
SMILES:c21nc(C)n(C(C)C)c1cc(nc2)Nc3ccnc(n3)N4CCC(CC4)S(C)(=O)=O
InChi:InChI=1S/C20H27N7O2S/c1-13(2)27-14(3)23-16-12-22-19(11-17(16)27)24-18-5-8-21-20(25-18)26-9-6-15(7-10-26)30(4,28)29/h5,8,11-13,15H,6-7,9-10H2,1-4H3,(H,21,22,24,25)
Definition date:2015-06-26
Last modified:2015-10-23
Release date:2015-10-28
Identifier:2-methyl-N-{2-[4-(methylsulfonyl)piperidin-1-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine
4YX
4YX
Name:N-{2-[4-(2-aminoethyl)-4-methoxypiperidin-1-yl]pyrimidin-4-yl}-2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine
Formula:C22 H32 N8 O
SMILES:c21nc(C)n(C(C)C)c1cc(nc2)Nc3ccnc(n3)N4CCC(CC4)(CCN)OC
InChi:InChI=1S/C22H32N8O/c1-15(2)30-16(3)26-17-14-25-20(13-18(17)30)27-19-5-10-24-21(28-19)29-11-7-22(31-4,6-9-23)8-12-29/h5,10,13-15H,6-9,11-12,23H2,1-4H3,(H,24,25,27,28)
Definition date:2015-06-26
Last modified:2015-10-23
Release date:2015-10-28
Identifier:N-{2-[4-(2-aminoethyl)-4-methoxypiperidin-1-yl]pyrimidin-4-yl}-2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine
4Z8
4Z8
Name:2,2-dimethyl-3-[(4-{[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)amino]propanamide
Formula:C19 H26 N8 O
SMILES:c21nc(C)n(C(C)C)c1cc(nc2)Nc3ccnc(n3)NCC(C(=O)N)(C)C
InChi:InChI=1S/C19H26N8O/c1-11(2)27-12(3)24-13-9-22-16(8-14(13)27)25-15-6-7-21-18(26-15)23-10-19(4,5)17(20)28/h6-9,11H,10H2,1-5H3,(H2,20,28)(H2,21,22,23,25,26)
Definition date:2015-06-30
Last modified:2015-10-23
Release date:2015-10-28
Identifier:2,2-dimethyl-3-[(4-{[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)amino]propanamide
4ZG
4ZG
Name:N~2~-[2-methyl-2-(methylsulfonyl)propyl]-N~4~-[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]pyrimidine-2,4-diamine
Formula:C19 H27 N7 O2 S
SMILES:c21nc(C)n(C(C)C)c1cc(nc2)Nc3ccnc(n3)NCC(C)(C)S(=O)(=O)C
InChi:InChI=1S/C19H27N7O2S/c1-12(2)26-13(3)23-14-10-21-17(9-15(14)26)24-16-7-8-20-18(25-16)22-11-19(4,5)29(6,27)28/h7-10,12H,11H2,1-6H3,(H2,20,21,22,24,25)
Definition date:2015-07-01
Last modified:2015-10-23
Release date:2015-10-28
Identifier:N~2~-[2-methyl-2-(methylsulfonyl)propyl]-N~4~-[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]pyrimidine-2,4-diamine

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