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7WG
7WG
Name:5-cyclopropyl-1H-imidazol-2-amine
Formula:C6 H9 N3
SMILES:c1nc(nc1C2CC2)N
InChi:InChI=1S/C6H9N3/c7-6-8-3-5(9-6)4-1-2-4/h3-4H,1-2H2,(H3,7,8,9)
Definition date:2016-12-08
Last modified:2017-01-26
Release date:2017-02-01
Identifier:5-cyclopropyl-1H-imidazol-2-amine
86J
86J
Name:6-fluoro-2-methylimidazo[1,2-a]pyridin-3-amine
Formula:C8 H8 F N3
SMILES:c1(n2c(nc1C)ccc(F)c2)N
InChi:InChI=1S/C8H8FN3/c1-5-8(10)12-4-6(9)2-3-7(12)11-5/h2-4H,10H2,1H3
Definition date:2017-01-09
Last modified:2017-01-26
Release date:2017-02-01
Identifier:6-fluoro-2-methylimidazo[1,2-a]pyridin-3-amine
89V
89V
Name:(2S)-2,3-dihydroxy-3-methylbutanoic acid
Formula:C5 H10 O4
SMILES:OC(=O)C(O)C(C)(C)O
InChi:InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/t3-/m1/s1
Definition date:2017-01-13
Last modified:2017-01-26
Release date:2017-02-01
Identifier:(2S)-2,3-dihydroxy-3-methylbutanoic acid
8A1
8A1
Name:(2S)-2,3-dihydroxy-2-methylpropanoic acid
Formula:C4 H8 O4
SMILES:O=C(C(C)(CO)O)O
InChi:InChI=1S/C4H8O4/c1-4(8,2-5)3(6)7/h5,8H,2H2,1H3,(H,6,7)/t4-/m0/s1
Definition date:2017-01-13
Last modified:2017-01-26
Release date:2017-02-01
Identifier:(2S)-2,3-dihydroxy-2-methylpropanoic acid
DL3
DL3
Name:~{N}1-[(4-chlorophenyl)methyl]-~{N}1-cyclopentyl-~{N}4-[[2-(methylamino)pyrimidin-4-yl]methyl]-~{N}4-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide
Formula:C30 H39 Cl N6 O4 S2
SMILES:CNc1nccc(CN(CC2CCNCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)N(Cc4ccc(Cl)cc4)C5CCCC5)n1
InChi:InChI=1S/C30H39ClN6O4S2/c1-32-30-34-19-16-26(35-30)22-36(20-24-14-17-33-18-15-24)42(38,39)28-10-12-29(13-11-28)43(40,41)37(27-4-2-3-5-27)21-23-6-8-25(31)9-7-23/h6-13,16,19,24,27,33H,2-5,14-15,17-18,20-22H2,1H3,(H,32,34,35)
Definition date:2016-12-06
Last modified:2017-01-26
Release date:2017-02-01
Identifier:~{N}1-[(4-chlorophenyl)methyl]-~{N}1-cyclopentyl-~{N}4-[[2-(methylamino)pyrimidin-4-yl]methyl]-~{N}4-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide
4YR
4YR
Name:N-[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-5-[(2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl)methyl]-2-fluorobenzamide
Formula:C24 H25 F N4 O3
SMILES:Fc1ccc(CN2C(=O)NC(=O)c3ccccc23)cc1C(=O)N[CH]4CCN(CC5CC5)C4
InChi:InChI=1S/C24H25FN4O3/c25-20-8-7-16(13-29-21-4-2-1-3-18(21)22(30)27-24(29)32)11-19(20)23(31)26-17-9-10-28(14-17)12-15-5-6-15/h1-4,7-8,11,15,17H,5-6,9-10,12-14H2,(H,26,31)(H,27,30,32)/t17-/m1/s1
Definition date:2015-06-26
Last modified:2017-01-20
Release date:2017-01-25
Identifier:5-[[2,4-bis(oxidanylidene)quinazolin-1-yl]methyl]-~{N}-[(3~{R})-1-(cyclopropylmethyl)pyrrolidin-3-yl]-2-fluoranyl-benzamide
N56
N56
Name:(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichlorophenyl)methyl]piperidin-3-amine
Formula:C18 H18 Cl3 N5
SMILES:Clc1cc(Cl)cc(c1)CNC2CCCN(C2)c3nc4c(n3)nc(cc4)Cl
InChi:InChI=1S/C18H18Cl3N5/c19-12-6-11(7-13(20)8-12)9-22-14-2-1-5-26(10-14)18-23-15-3-4-16(21)24-17(15)25-18/h3-4,6-8,14,22H,1-2,5,9-10H2,(H,23,24,25)/t14-/m0/s1
Definition date:2016-04-04
Last modified:2017-01-20
Release date:2017-01-25
Identifier:(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichlorophenyl)methyl]piperidin-3-amine
539
539
Name:6,7-dichloro-N-cyclopentyl-4-(pyridin-4-yl)phthalazin-1-amine
Formula:C18 H16 Cl2 N4
SMILES:c3c2c(NC1CCCC1)nnc(c2cc(c3Cl)Cl)c4ccncc4
InChi:InChI=1S/C18H16Cl2N4/c19-15-9-13-14(10-16(15)20)18(22-12-3-1-2-4-12)24-23-17(13)11-5-7-21-8-6-11/h5-10,12H,1-4H2,(H,22,24)
Definition date:2015-07-21
Last modified:2017-01-20
Release date:2017-01-25
Identifier:6,7-dichloro-N-cyclopentyl-4-(pyridin-4-yl)phthalazin-1-amine
N93
N93
Name:5-chloro-N-(2-{[(3,5-dichlorophenyl)methyl]amino}ethyl)-N-methyl-3H-imidazo[4,5-b]pyridin-2-amine
Formula:C16 H16 Cl3 N5
SMILES:Clc1ccc2c(n1)nc(n2)N(C)CCNCc3cc(cc(c3)Cl)Cl
InChi:InChI=1S/C16H16Cl3N5/c1-24(16-21-13-2-3-14(19)22-15(13)23-16)5-4-20-9-10-6-11(17)8-12(18)7-10/h2-3,6-8,20H,4-5,9H2,1H3,(H,21,22,23)
Definition date:2016-04-04
Last modified:2017-01-20
Release date:2017-01-25
Identifier:N~1~-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N~2~-[(3,5-dichlorophenyl)methyl]-N~1~-methylethane-1,2-diamine
5Y9
5Y9
Name:~{N},~{N}-dimethylethanamide
Formula:C4 H9 N O
SMILES:CN(C)C(C)=O
InChi:InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3
Definition date:2016-01-05
Last modified:2017-01-20
Release date:2017-01-25
Identifier:~{N},~{N}-dimethylethanamide
63W
63W
Name:5-methyl-6-{[4-(trifluoromethyl)phenyl]sulfanyl}thieno[2,3-d]pyrimidine-2,4-diamine
Formula:C14 H11 F3 N4 S2
SMILES:c12sc(c(c1c(N)nc(n2)N)C)Sc3ccc(cc3)C(F)(F)F
InChi:InChI=1S/C14H11F3N4S2/c1-6-9-10(18)20-13(19)21-11(9)23-12(6)22-8-4-2-7(3-5-8)14(15,16)17/h2-5H,1H3,(H4,18,19,20,21)
Definition date:2016-01-21
Last modified:2017-01-20
Release date:2017-01-25
Identifier:5-methyl-6-{[4-(trifluoromethyl)phenyl]sulfanyl}thieno[2,3-d]pyrimidine-2,4-diamine
63Y
63Y
Name:5-methyl-6-[(2,3,4-trifluorophenyl)sulfanyl]thieno[2,3-d]pyrimidine-2,4-diamine
Formula:C13 H9 F3 N4 S2
SMILES:c23sc(Sc1c(F)c(F)c(F)cc1)c(c2c(N)nc(n3)N)C
InChi:InChI=1S/C13H9F3N4S2/c1-4-7-10(17)19-13(18)20-11(7)22-12(4)21-6-3-2-5(14)8(15)9(6)16/h2-3H,1H3,(H4,17,18,19,20)
Definition date:2016-01-22
Last modified:2017-01-20
Release date:2017-01-25
Identifier:5-methyl-6-[(2,3,4-trifluorophenyl)sulfanyl]thieno[2,3-d]pyrimidine-2,4-diamine
64J
64J
Name:5-methyl-6-{[4-(trifluoromethoxy)phenyl]sulfanyl}thieno[2,3-d]pyrimidine-2,4-diamine
Formula:C14 H11 F3 N4 O S2
SMILES:c13nc(nc(c1c(c(Sc2ccc(OC(F)(F)F)cc2)s3)C)N)N
InChi:InChI=1S/C14H11F3N4OS2/c1-6-9-10(18)20-13(19)21-11(9)24-12(6)23-8-4-2-7(3-5-8)22-14(15,16)17/h2-5H,1H3,(H4,18,19,20,21)
Definition date:2016-01-25
Last modified:2017-01-20
Release date:2017-01-25
Identifier:5-methyl-6-{[4-(trifluoromethoxy)phenyl]sulfanyl}thieno[2,3-d]pyrimidine-2,4-diamine
64Q
64Q
Name:7-methyl-N-(o-tolyl)-[1,2,4]triazolo[4,3-a]pyrimidin-5-amine
Formula:C13 H13 N5
SMILES:c3c(c(Nc1cc(C)nc2n1cnn2)ccc3)C
InChi:InChI=1S/C13H13N5/c1-9-5-3-4-6-11(9)16-12-7-10(2)15-13-17-14-8-18(12)13/h3-8,16H,1-2H3
Definition date:2016-01-26
Last modified:2017-01-20
Release date:2017-01-25
Identifier:7-methyl-N-(2-methylphenyl)[1,2,4]triazolo[4,3-a]pyrimidin-5-amine
64R
64R
Name:(2R)-2,6-dimethyl-2H-1,4-benzoxazin-3(4H)-one
Formula:C10 H11 N O2
SMILES:c1c(C)ccc2c1NC(C(O2)C)=O
InChi:InChI=1S/C10H11NO2/c1-6-3-4-9-8(5-6)11-10(12)7(2)13-9/h3-5,7H,1-2H3,(H,11,12)/t7-/m1/s1
Definition date:2016-01-26
Last modified:2017-01-20
Release date:2017-01-25
Identifier:(2R)-2,6-dimethyl-2H-1,4-benzoxazin-3(4H)-one
64S
64S
Name:N-ethyl-6,7-dimethoxyquinazolin-4-amine
Formula:C12 H15 N3 O2
SMILES:c2(cc1c(c(NCC)ncn1)cc2OC)OC
InChi:InChI=1S/C12H15N3O2/c1-4-13-12-8-5-10(16-2)11(17-3)6-9(8)14-7-15-12/h5-7H,4H2,1-3H3,(H,13,14,15)
Definition date:2016-01-26
Last modified:2017-01-20
Release date:2017-01-25
Identifier:N-ethyl-6,7-dimethoxyquinazolin-4-amine
65X
65X
Name:6-chloro-4-phenyl-2-(piperidin-1-yl)-3-(1H-tetrazol-5-yl)quinoline
Formula:C21 H19 Cl N6
SMILES:c2(c(c1nnnn1)c(nc3ccc(cc23)Cl)N4CCCCC4)c5ccccc5
InChi:InChI=1S/C21H19ClN6/c22-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(20-24-26-27-25-20)21(23-17)28-11-5-2-6-12-28/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,24,25,26,27)
Definition date:2016-02-02
Last modified:2017-01-20
Release date:2017-01-25
Identifier:6-chloro-4-phenyl-2-(piperidin-1-yl)-3-(1H-tetrazol-5-yl)quinoline
LQA
LQA
Name:4-azanylidene-2-(3-methoxy-4-propan-2-yloxy-phenyl)-6,7-dihydro-[1,3]benzodioxolo[6,5-a]quinolizine-3-carbonitrile
Formula:C25 H23 N3 O4
SMILES:COc1cc(ccc1OC(C)C)C2=C(C#N)C(=N)N3CCc4cc5OCOc5cc4C3=C2
InChi:InChI=1S/C25H23N3O4/c1-14(2)32-21-5-4-15(8-22(21)29-3)17-10-20-18-11-24-23(30-13-31-24)9-16(18)6-7-28(20)25(27)19(17)12-26/h4-5,8-11,14,27H,6-7,13H2,1-3H3/b27-25-
Definition date:2016-10-17
Last modified:2017-01-20
Release date:2017-01-25
Identifier:4-azanylidene-2-(3-methoxy-4-propan-2-yloxy-phenyl)-6,7-dihydro-[1,3]benzodioxolo[6,5-a]quinolizine-3-carbonitrile
LQB
LQB
Name:2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitro-phenyl]-3,4-dihydro-1H-isoquinoline
Formula:C20 H20 N4 O2
SMILES:Cc1cc(C)n(n1)c2cc(ccc2[N+]([O-])=O)N3CCc4ccccc4C3
InChi:InChI=1S/C20H20N4O2/c1-14-11-15(2)23(21-14)20-12-18(7-8-19(20)24(25)26)22-10-9-16-5-3-4-6-17(16)13-22/h3-8,11-12H,9-10,13H2,1-2H3
Definition date:2016-10-17
Last modified:2017-01-20
Release date:2017-01-25
Identifier:2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitro-phenyl]-3,4-dihydro-1~{H}-isoquinoline
LQD
LQD
Name:(3R,4S)-1-[(2-methoxyphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine
Formula:C23 H29 N3 O
SMILES:COc1ccccc1CN2C[CH]([CH](C2)c3cn(C)c4ccccc34)N(C)C
InChi:InChI=1S/C23H29N3O/c1-24(2)22-16-26(13-17-9-5-8-12-23(17)27-4)15-20(22)19-14-25(3)21-11-7-6-10-18(19)21/h5-12,14,20,22H,13,15-16H2,1-4H3/t20-,22+/m1/s1
Definition date:2016-10-17
Last modified:2017-01-20
Release date:2017-01-25
Identifier:(3~{R},4~{S})-1-[(2-methoxyphenyl)methyl]-~{N},~{N}-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine
LQE
LQE
Name:(3R,4aS,10aS)-6-methoxy-3-[(3-methoxyphenyl)methyl]-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline
Formula:C23 H29 N O2
SMILES:COc1cccc(C[CH]2C[CH]3Cc4c(C[CH]3N(C)C2)cccc4OC)c1
InChi:InChI=1S/C23H29NO2/c1-24-15-17(10-16-6-4-8-20(12-16)25-2)11-19-13-21-18(14-22(19)24)7-5-9-23(21)26-3/h4-9,12,17,19,22H,10-11,13-15H2,1-3H3/t17-,19-,22-/m0/s1
Definition date:2016-10-17
Last modified:2017-01-20
Release date:2017-01-25
Identifier:(3~{R},4~{a}~{S},10~{a}~{S})-6-methoxy-3-[(3-methoxyphenyl)methyl]-1-methyl-3,4,4~{a},5,10,10~{a}-hexahydro-2~{H}-benzo[g]quinoline
LQF
LQF
Name:5-(furan-2-ylmethylamino)-9-(phenylmethyl)-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile
Formula:C22 H20 N6 O
SMILES:N#Cc1c2CCN(Cc3ccccc3)Cc2c4nncn4c1NCc5occc5
InChi:InChI=1S/C22H20N6O/c23-11-19-18-8-9-27(13-16-5-2-1-3-6-16)14-20(18)22-26-25-15-28(22)21(19)24-12-17-7-4-10-29-17/h1-7,10,15,24H,8-9,12-14H2
Definition date:2016-10-17
Last modified:2017-01-20
Release date:2017-01-25
Identifier:5-(furan-2-ylmethylamino)-9-(phenylmethyl)-8,10-dihydro-7~{H}-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile
LQG
LQG
Name:5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
Formula:C12 H9 N5 O
SMILES:N#Cc1ccc2nncn2c1NCc3occc3
InChi:InChI=1S/C12H9N5O/c13-6-9-3-4-11-16-15-8-17(11)12(9)14-7-10-2-1-5-18-10/h1-5,8,14H,7H2
Definition date:2016-10-17
Last modified:2017-01-20
Release date:2017-01-25
Identifier:5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
LQH
LQH
Name:5-(2-fluorophenyl)-2,3-dihydroimidazo[2,1-a]isoquinoline
Formula:C17 H13 F N2
SMILES:Fc1ccccc1C2=Cc3ccccc3C4=NCCN24
InChi:InChI=1S/C17H13FN2/c18-15-8-4-3-7-14(15)16-11-12-5-1-2-6-13(12)17-19-9-10-20(16)17/h1-8,11H,9-10H2
Definition date:2016-10-17
Last modified:2017-01-20
Release date:2017-01-25
Identifier:5-(2-fluorophenyl)-2,3-dihydroimidazo[2,1-a]isoquinoline
6PU
6PU
Name:(3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-{4-[4-(methylsulfonyl)piperazin-1-yl]phenyl}pyrrolidin-3-amine
Formula:C26 H35 F N4 O2 S
SMILES:N3(CC(c1ccc(cc1)N2CCN(S(C)(=O)=O)CC2)C(C3)N(C)C)C4CCc5cccc(c45)F
InChi:InChI=1S/C26H35FN4O2S/c1-28(2)25-18-30(24-12-9-20-5-4-6-23(27)26(20)24)17-22(25)19-7-10-21(11-8-19)29-13-15-31(16-14-29)34(3,32)33/h4-8,10-11,22,24-25H,9,12-18H2,1-3H3/t22-,24+,25+/m1/s1
Definition date:2016-05-18
Last modified:2017-01-20
Release date:2017-01-25
Identifier:(3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-{4-[4-(methylsulfonyl)piperazin-1-yl]phenyl}pyrrolidin-3-amine

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數據於2025-04-02公開中

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