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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
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
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
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
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
6Z4
6Z4
Name:(3~{S})-8-[2-azanyl-6-[(1~{R})-1-(4-chloranyl-2-phenyl-phenyl)-2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
Formula:C27 H27 Cl F3 N5 O3
SMILES:Nc1nc(O[CH](c2ccc(Cl)cc2c3ccccc3)C(F)(F)F)cc(n1)N4CCC5(CC4)CN[CH](C5)C(O)=O
InChi:InChI=1S/C27H27ClF3N5O3/c28-17-6-7-18(19(12-17)16-4-2-1-3-5-16)23(27(29,30)31)39-22-13-21(34-25(32)35-22)36-10-8-26(9-11-36)14-20(24(37)38)33-15-26/h1-7,12-13,20,23,33H,8-11,14-15H2,(H,37,38)(H2,32,34,35)/t20-,23+/m0/s1
Definition date:2016-07-27
Last modified:2017-01-20
Release date:2017-01-25
Identifier:(3~{S})-8-[2-azanyl-6-[(1~{R})-1-(4-chloranyl-2-phenyl-phenyl)-2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
6ZJ
6ZJ
Name:Iron(III) dicitrate
Formula:C12 H10 Fe O14
SMILES:OC12CC(=O)O[Fe]34(OC(=O)C1)(OC(=O)CC(O)(CC(=O)O3)C(=O)O4)OC2=O
InChi:InChI=1S/2C6H8O7.Fe/c2*7-3(8)1-6(13,5(11)12)2-4(9)10
Definition date:2016-08-01
Last modified:2017-01-20
Release date:2017-01-25
Identifier:5,5'-bis(oxidanyl)-1,1'-spirobi[2,8,9-trioxa-1$l^{6}-ferrabicyclo[3.3.2]decane]-3,3',7,7',10,10'-hexone
6ZK
6ZK
Name:4-[4-[3-bromanyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide
Formula:C25 H19 Br N6 O
SMILES:NC(=O)c1ccc(cc1)c2ccc(cc2)c3cc(NCc4cccnc4)n5ncc(Br)c5n3
InChi:InChI=1S/C25H19BrN6O/c26-21-15-30-32-23(29-14-16-2-1-11-28-13-16)12-22(31-25(21)32)19-7-3-17(4-8-19)18-5-9-20(10-6-18)24(27)33/h1-13,15,29H,14H2,(H2,27,33)
Definition date:2016-08-01
Last modified:2017-01-20
Release date:2017-01-25
Identifier:4-[4-[3-bromanyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide
78D
78D
Name:(6E,8E)-11-{[(3S)-hexahydropyridazine-3-carbonyl]oxy}undeca-6,8-dienoic acid
Formula:C16 H26 N2 O4
SMILES:N1NCCCC1C(OCC[C@H]=[C@H][C@H]=[C@H]CCCCC(=O)O)=O
InChi:InChI=1S/C16H26N2O4/c19-15(20)11-7-5-3-1-2-4-6-8-13-22-16(21)14-10-9-12-17-18-14/h1-2,4,6,14,17-18H,3,5,7-13H2,(H,19,20)/b2-1+,6-4+/t14-/m0/s1
Definition date:2016-09-12
Last modified:2017-01-20
Release date:2017-01-25
Identifier:(6E,8E)-11-{[(3S)-hexahydropyridazine-3-carbonyl]oxy}undeca-6,8-dienoic acid
78E
78E
Name:3-[(3-hydroxyphenyl)methyl]-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone
Formula:C30 H42 N4 O6
SMILES:N1N3CCCC1C(OCCC=CC=CCCCCC(=O)NC(C(NC(Cc2cc(O)ccc2)C3=O)=O)C(C)C)=O
InChi:InChI=1S/C30H42N4O6/c1-21(2)27-28(37)31-25(20-22-13-11-14-23(35)19-22)29(38)34-17-12-15-24(33-34)30(39)40-18-10-8-6-4-3-5-7-9-16-26(36)32-27/h3-4,6,8,11,13-14,19,21,24-25,27,33,35H,5,7,9-10,12,15-18,20H2,1-2H3,(H,31,37)(H,32,36)/b4-3+,8-6+/t24-,25-,27-/m0/s1
Definition date:2016-09-12
Last modified:2017-01-20
Release date:2017-01-25
Identifier:(3S,6S,13E,15E,21S)-3-[(3-hydroxyphenyl)methyl]-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone
78F
78F
Name:(2R,3R,4S,5S,6E,8E)-11-{[(3S)-hexahydropyridazine-3-carbonyl]oxy}-3,5-dimethoxy-2,4-dimethylundeca-6,8-dienoic acid
Formula:C20 H34 N2 O6
SMILES:C(C)(C(=O)O)C(OC)C(C)C([C@H]=CC=CCCOC(C1CCCNN1)=O)OC
InChi:InChI=1S/C20H34N2O6/c1-14(18(27-4)15(2)19(23)24)17(26-3)11-7-5-6-8-13-28-20(25)16-10-9-12-21-22-16/h5-7,11,14-18,21-22H,8-10,12-13H2,1-4H3,(H,23,24)/b6-5+,11-7+/t14-,15+,16-,17-,18+/m0/s1
Definition date:2016-09-12
Last modified:2017-01-20
Release date:2017-01-25
Identifier:(2R,3R,4S,5S,6E,8E)-11-{[(3S)-hexahydropyridazine-3-carbonyl]oxy}-3,5-dimethoxy-2,4-dimethylundeca-6,8-dienoic acid
78O
78O
Name:(2R,3R,6E)-7-{3-[(1R)-1-{[(3S)-hexahydropyridazine-3-carbonyl]oxy}ethyl]phenyl}-3-methoxy-2-methylhept-6-enoic acid
Formula:C22 H32 N2 O5
SMILES:N1CCCC(N1)C(OC(C)c2cc(ccc2)C=CCCC(C(C(=O)O)C)OC)=O
InChi:InChI=1S/C22H32N2O5/c1-15(21(25)26)20(28-3)12-5-4-8-17-9-6-10-18(14-17)16(2)29-22(27)19-11-7-13-23-24-19/h4,6,8-10,14-16,19-20,23-24H,5,7,11-13H2,1-3H3,(H,25,26)/b8-4+/t15-,16-,19+,20-/m1/s1
Definition date:2016-09-12
Last modified:2017-01-20
Release date:2017-01-25
Identifier:(2R,3R,6E)-7-{3-[(1R)-1-{[(3S)-hexahydropyridazine-3-carbonyl]oxy}ethyl]phenyl}-3-methoxy-2-methylhept-6-enoic acid
78Q
78Q
Name:(2R,3R,6E)-7-[3-({[(3S)-hexahydropyridazine-3-carbonyl]oxy}methyl)phenyl]-3-methoxy-2-methylhept-6-enoic acid
Formula:C21 H30 N2 O5
SMILES:N1NCCCC1C(OCc2cccc(c2)C=CCCC(C(C(O)=O)C)OC)=O
InChi:InChI=1S/C21H30N2O5/c1-15(20(24)25)19(27-2)11-4-3-7-16-8-5-9-17(13-16)14-28-21(26)18-10-6-12-22-23-18/h3,5,7-9,13,15,18-19,22-23H,4,6,10-12,14H2,1-2H3,(H,24,25)/b7-3+/t15-,18+,19-/m1/s1
Definition date:2016-09-12
Last modified:2017-01-20
Release date:2017-01-25
Identifier:(2R,3R,6E)-7-[3-({[(3S)-hexahydropyridazine-3-carbonyl]oxy}methyl)phenyl]-3-methoxy-2-methylhept-6-enoic acid
78R
78R
Name:11-[(3-hydroxyphenyl)methyl]-18-methoxy-17-methyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone
Formula:C35 H46 N4 O7
SMILES:N1N4CCCC1C(OCc2cccc(c2)C=CCCC(C(C(NC(C(=O)NC(Cc3cccc(c3)O)C4=O)C(C)C)=O)C)OC)=O
InChi:InChI=1S/C35H46N4O7/c1-22(2)31-33(42)36-29(20-25-12-8-14-27(40)19-25)34(43)39-17-9-15-28(38-39)35(44)46-21-26-13-7-11-24(18-26)10-5-6-16-30(45-4)23(3)32(41)37-31/h5,7-8,10-14,18-19,22-23,28-31,38,40H,6,9,15-17,20-21H2,1-4H3,(H,36,42)(H,37,41)/b10-5+/t23-,28+,29+,30-,31+/m1/s1
Definition date:2016-09-12
Last modified:2017-01-20
Release date:2017-01-25
Identifier:(5~{S},11~{S},14~{S},17~{R},18~{R},21~{E})-11-[(3-hydroxyphenyl)methyl]-18-methoxy-17-methyl-14-propan-2-yl-3-oxa-9,12,15,28-tetrazatricyclo[21.3.1.1^{5,9}]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone
78X
78X
Name:11-[(3-hydroxyphenyl)methyl]-18-methoxy-2,17-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone
Formula:C36 H48 N4 O7
SMILES:N14NC(CCC1)C(OC(c2cccc(c2)C=CCCC(C(C(=O)NC(C(NC(Cc3cccc(c3)O)C4=O)=O)C(C)C)C)OC)C)=O
InChi:InChI=1S/C36H48N4O7/c1-22(2)32-34(43)37-30(21-26-13-9-15-28(41)20-26)35(44)40-18-10-16-29(39-40)36(45)47-24(4)27-14-8-12-25(19-27)11-6-7-17-31(46-5)23(3)33(42)38-32/h6,8-9,11-15,19-20,22-24,29-32,39,41H,7,10,16-18,21H2,1-5H3,(H,37,43)(H,38,42)/b11-6+/t23-,24-,29+,30+,31-,32+/m1/s1
Definition date:2016-09-12
Last modified:2017-01-20
Release date:2017-01-25
Identifier:(2~{R},5~{S},11~{S},14~{S},17~{R},18~{R},21~{E})-11-[(3-hydroxyphenyl)methyl]-18-methoxy-2,17-dimethyl-14-propan-2-yl-3-oxa-9,12,15,28-tetrazatricyclo[21.3.1.1^{5,9}]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone
79Y
79Y
Name:N-(2-{4-[(2S)-4-(methylsulfonyl)morpholin-2-yl]-1,3-thiazol-2-yl}phenyl)-1H-imidazole-2-carboxamide
Formula:C18 H19 N5 O4 S2
SMILES:C1N(S(C)(=O)=O)CC(OC1)c2csc(n2)c3c(cccc3)NC(c4nccn4)=O
InChi:InChI=1S/C18H19N5O4S2/c1-29(25,26)23-8-9-27-15(10-23)14-11-28-18(22-14)12-4-2-3-5-13(12)21-17(24)16-19-6-7-20-16/h2-7,11,15H,8-10H2,1H3,(H,19,20)(H,21,24)/t15-/m0/s1
Definition date:2016-09-20
Last modified:2017-01-20
Release date:2017-01-25
Identifier:N-(2-{4-[(2S)-4-(methylsulfonyl)morpholin-2-yl]-1,3-thiazol-2-yl}phenyl)-1H-imidazole-2-carboxamide
7AE
7AE
Name:N-[2-{4-[(2S)-4-(methylsulfonyl)morpholin-2-yl]-1,3-thiazol-2-yl}-4-(morpholin-4-yl)phenyl]-1H-imidazole-2-carboxamide
Formula:C22 H26 N6 O5 S2
SMILES:C1N(S(C)(=O)=O)CC(OC1)c2csc(n2)c3c(ccc(c3)N4CCOCC4)NC(c5nccn5)=O
InChi:InChI=1S/C22H26N6O5S2/c1-35(30,31)28-8-11-33-19(13-28)18-14-34-22(26-18)16-12-15(27-6-9-32-10-7-27)2-3-17(16)25-21(29)20-23-4-5-24-20/h2-5,12,14,19H,6-11,13H2,1H3,(H,23,24)(H,25,29)/t19-/m0/s1
Definition date:2016-09-21
Last modified:2017-01-20
Release date:2017-01-25
Identifier:N-[2-{4-[(2S)-4-(methylsulfonyl)morpholin-2-yl]-1,3-thiazol-2-yl}-4-(morpholin-4-yl)phenyl]-1H-imidazole-2-carboxamide

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數據於2025-03-26公開中

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