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CJT
CJT
Name:4-[4-[[4-(dimethylamino)cyclohexyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxamide
Formula:C21 H32 N6 O
SMILES:CN(C)[CH]1CC[CH](CC1)Nc2ncnc3[nH]cc([CH]4CC[CH](CC4)C(N)=O)c23
InChi:InChI=1S/C21H32N6O/c1-27(2)16-9-7-15(8-10-16)26-21-18-17(11-23-20(18)24-12-25-21)13-3-5-14(6-4-13)19(22)28/h11-16H,3-10H2,1-2H3,(H2,22,28)(H2,23,24,25,26)/t13-,14-,15-,16-
Definition date:2017-11-28
Last modified:2018-05-18
Release date:2018-05-23
Identifier:4-[4-[[4-(dimethylamino)cyclohexyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxamide
CKN
CKN
Name:(3~{R})-3-[4-[[4-(4-ethanoylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide
Formula:C22 H33 N7 O2
SMILES:C[CH](CC(N)=O)c1ccn2ncnc(N[CH]3CC[CH](CC3)N4CCN(CC4)C(C)=O)c12
InChi:InChI=1S/C22H33N7O2/c1-15(13-20(23)31)19-7-8-29-21(19)22(24-14-25-29)26-17-3-5-18(6-4-17)28-11-9-27(10-12-28)16(2)30/h7-8,14-15,17-18H,3-6,9-13H2,1-2H3,(H2,23,31)(H,24,25,26)/t15-,17-,18-/m1/s1
Definition date:2017-11-28
Last modified:2018-05-18
Release date:2018-05-23
Identifier:(3~{R})-3-[4-[[4-(4-ethanoylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide
0B6
0B6
Name:~{N}-[3-[(4~{S})-2-azanyl-6-(fluoranylmethyl)-4-methyl-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide
Formula:C19 H15 F2 N5 O2
SMILES:C[C]1(C=C(CF)OC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
InChi:InChI=1S/C19H15F2N5O2/c1-19(7-13(8-20)28-18(23)26-19)14-6-12(3-4-15(14)21)25-17(27)16-5-2-11(9-22)10-24-16/h2-7,10H,8H2,1H3,(H2,23,26)(H,25,27)/t19-/m0/s1
Definition date:2017-09-28
Last modified:2018-05-18
Release date:2018-05-23
Identifier:~{N}-[3-[(4~{S})-2-azanyl-6-(fluoranylmethyl)-4-methyl-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide
AZQ
AZQ
Name:AZAPROPAZONE
Formula:C16 H20 N4 O2
SMILES:CCC[CH]1C(=O)N2N(C1=O)C(=Nc3ccc(C)cc23)N(C)C
InChi:InChI=1S/C16H20N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h7-9,11H,5-6H2,1-4H3/t11-/m0/s1
Definition date:2005-07-25
Last modified:2018-05-18
Identifier:5-(dimethylamino)-9-methyl-2-propyl-pyrazolo[1,2-a][1,2,4]benzotriazine-1,3-dione
5UU
5UU
Name:6-chloranyl-~{N}-(4-fluorophenyl)-1,2,3,4-tetrahydroacridin-9-amine
Formula:C19 H16 Cl F N2
SMILES:Fc1ccc(Nc2c3CCCCc3nc4cc(Cl)ccc24)cc1
InChi:InChI=1S/C19H16ClFN2/c20-12-5-10-16-18(11-12)23-17-4-2-1-3-15(17)19(16)22-14-8-6-13(21)7-9-14/h5-11H,1-4H2,(H,22,23)
Definition date:2015-12-03
Last modified:2018-05-18
Release date:2018-05-23
Identifier:6-chloranyl-~{N}-(4-fluorophenyl)-1,2,3,4-tetrahydroacridin-9-amine
5UV
5UV
Name:7-chloranyl-~{N}-(3-chloranyl-4-fluoranyl-phenyl)-1,2,3,4-tetrahydroacridin-9-amine
Formula:C19 H15 Cl2 F N2
SMILES:Fc1ccc(Nc2c3CCCCc3nc4ccc(Cl)cc24)cc1Cl
InChi:InChI=1S/C19H15Cl2FN2/c20-11-5-8-18-14(9-11)19(13-3-1-2-4-17(13)24-18)23-12-6-7-16(22)15(21)10-12/h5-10H,1-4H2,(H,23,24)
Definition date:2015-12-03
Last modified:2018-05-18
Release date:2018-05-23
Identifier:7-chloranyl-~{N}-(3-chloranyl-4-fluoranyl-phenyl)-1,2,3,4-tetrahydroacridin-9-amine
5UW
5UW
Name:~{N}-(3,3-diphenylpropyl)piperidin-4-amine
Formula:C20 H26 N2
SMILES:C1CC(CCN1)NCCC(c2ccccc2)c3ccccc3
InChi:InChI=1S/C20H26N2/c1-3-7-17(8-4-1)20(18-9-5-2-6-10-18)13-16-22-19-11-14-21-15-12-19/h1-10,19-22H,11-16H2
Definition date:2015-12-03
Last modified:2018-05-18
Release date:2018-05-23
Identifier:~{N}-(3,3-diphenylpropyl)piperidin-4-amine
5UX
5UX
Name:6-chloranyl-~{N}-(3-chloranyl-4-fluoranyl-phenyl)-1,2,3,4-tetrahydroacridin-9-amine
Formula:C19 H15 Cl2 F N2
SMILES:Fc1ccc(Nc2c3CCCCc3nc4cc(Cl)ccc24)cc1Cl
InChi:InChI=1S/C19H15Cl2FN2/c20-11-5-7-14-18(9-11)24-17-4-2-1-3-13(17)19(14)23-12-6-8-16(22)15(21)10-12/h5-10H,1-4H2,(H,23,24)
Definition date:2015-12-03
Last modified:2018-05-18
Release date:2018-05-23
Identifier:6-chloranyl-~{N}-(3-chloranyl-4-fluoranyl-phenyl)-1,2,3,4-tetrahydroacridin-9-amine
E9T
E9T
Name:6-[3-(1-adamantyl)-4-oxidanyl-phenyl]naphthalene-2-carboxylic acid
Formula:C27 H26 O3
SMILES:OC(=O)c1ccc2cc(ccc2c1)c3ccc(O)c(c3)C45CC6CC(CC(C6)C4)C5
InChi:InChI=1S/C27H26O3/c28-25-6-5-22(20-1-2-21-11-23(26(29)30)4-3-19(21)10-20)12-24(25)27-13-16-7-17(14-27)9-18(8-16)15-27/h1-6,10-12,16-18,28H,7-9,13-15H2,(H,29,30)/t16-,17+,18-,27-
Definition date:2018-03-09
Last modified:2018-05-18
Release date:2018-05-23
Identifier:6-[3-(1-adamantyl)-4-oxidanyl-phenyl]naphthalene-2-carboxylic acid
EGW
EGW
Name:4-[3-[4-(4-fluorophenyl)piperidin-1-yl]carbonylphenoxy]benzamide
Formula:C25 H23 F N2 O3
SMILES:NC(=O)c1ccc(Oc2cccc(c2)C(=O)N3CCC(CC3)c4ccc(F)cc4)cc1
InChi:InChI=1S/C25H23FN2O3/c26-21-8-4-17(5-9-21)18-12-14-28(15-13-18)25(30)20-2-1-3-23(16-20)31-22-10-6-19(7-11-22)24(27)29/h1-11,16,18H,12-15H2,(H2,27,29)
Definition date:2018-03-20
Last modified:2018-05-18
Release date:2018-05-23
Identifier:4-[3-[4-(4-fluorophenyl)piperidin-1-yl]carbonylphenoxy]benzamide
EO7
EO7
Name:2-chloro-5'-O-sulfamoyladenosine
Formula:C10 H13 Cl N6 O6 S
SMILES:c2n(c1c(c(nc(n1)Cl)N)n2)C3C(C(C(O3)COS(N)(=O)=O)O)O
InChi:InChI=1S/C10H13ClN6O6S/c11-10-15-7(12)4-8(16-10)17(2-14-4)9-6(19)5(18)3(23-9)1-22-24(13,20)21/h2-3,5-6,9,18-19H,1H2,(H2,12,15,16)(H2,13,20,21)/t3-,5-,6-,9-/m1/s1
Definition date:2018-01-24
Last modified:2018-05-18
Release date:2018-05-23
Identifier:2-chloro-5'-O-sulfamoyladenosine
EUN
EUN
Name:2,5-dimethyl-6-quinolin-4-yl-3~{H}-quinazolin-4-one
Formula:C19 H15 N3 O
SMILES:CC1=Nc2ccc(c(C)c2C(=O)N1)c3ccnc4ccccc34
InChi:InChI=1S/C19H15N3O/c1-11-13(7-8-17-18(11)19(23)22-12(2)21-17)14-9-10-20-16-6-4-3-5-15(14)16/h3-10H,1-2H3,(H,21,22,23)
Definition date:2018-04-19
Last modified:2018-05-18
Release date:2018-05-23
Identifier:2,5-dimethyl-6-quinolin-4-yl-3~{H}-quinazolin-4-one
EZ1
EZ1
Name:4-[(prop-2-en-1-yl)selanyl]benzene-1-sulfonamide
Formula:C9 H11 N O2 S Se
SMILES:c1c(ccc(c1)[Se]C[C@H]=C)S(N)(=O)=O
InChi:InChI=1S/C9H11NO2SSe/c1-2-7-14-9-5-3-8(4-6-9)13(10,11)12/h2-6H,1,7H2,(H2,10,11,12)
Definition date:2018-02-13
Last modified:2018-05-18
Release date:2018-05-23
Identifier:4-[(prop-2-en-1-yl)selanyl]benzene-1-sulfonamide
EZN
EZN
Name:[3-chloranyl-5-(1~{H}-indol-4-yl)phenyl]methanamine
Formula:C15 H13 Cl N2
SMILES:NCc1cc(Cl)cc(c1)c2cccc3[nH]ccc23
InChi:InChI=1S/C15H13ClN2/c16-12-7-10(9-17)6-11(8-12)13-2-1-3-15-14(13)4-5-18-15/h1-8,18H,9,17H2
Definition date:2018-05-11
Last modified:2018-05-18
Release date:2018-05-23
Identifier:[3-chloranyl-5-(1~{H}-indol-4-yl)phenyl]methanamine
F51
F51
Name:2-([1,1'-biphenyl]-4-yl)-3-methyl-1,7-naphthyridine-4-carboxylic acid
Formula:C22 H16 N2 O2
SMILES:n2cc1nc(c(C)c(c1cc2)C(O)=O)c3ccc(cc3)c4ccccc4
InChi:InChI=1S/C22H16N2O2/c1-14-20(22(25)26)18-11-12-23-13-19(18)24-21(14)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-13H,1H3,(H,25,26)
Definition date:2018-02-27
Last modified:2018-05-18
Release date:2018-05-23
Identifier:2-([1,1'-biphenyl]-4-yl)-3-methyl-1,7-naphthyridine-4-carboxylic acid
F54
F54
Name:2-[4-(2-chloro-6-methylpyridin-3-yl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylic acid
Formula:C23 H16 Cl F N2 O2
SMILES:c2(c1ccc(C)nc1Cl)ccc(cc2)c4nc3ccc(F)cc3c(c4C)C(=O)O
InChi:InChI=1S/C23H16ClFN2O2/c1-12-3-9-17(22(24)26-12)14-4-6-15(7-5-14)21-13(2)20(23(28)29)18-11-16(25)8-10-19(18)27-21/h3-11H,1-2H3,(H,28,29)
Definition date:2018-02-27
Last modified:2018-05-18
Release date:2018-05-23
Identifier:2-[4-(2-chloro-6-methylpyridin-3-yl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylic acid
F8V
F8V
Name:(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methylsulfanyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)pyrrolidine-3-carboxamide
Formula:C35 H35 F N8 O2 S
SMILES:O=C(N1CCN(CC1)c2ccc(cc2)c3ncccn3)CN4CC(CC4)(SC)C(=O)Nc7cc6c(c5ccc(cc5)F)nnc6cc7
InChi:InChI=1S/C35H35FN8O2S/c1-47-35(34(46)39-27-9-12-30-29(21-27)32(41-40-30)24-3-7-26(36)8-4-24)13-16-42(23-35)22-31(45)44-19-17-43(18-20-44)28-10-5-25(6-11-28)33-37-14-2-15-38-33/h2-12,14-15,21H,13,16-20,22-23H2,1H3,(H,39,46)(H,40,41)/t35-/m0/s1
Definition date:2018-03-16
Last modified:2018-05-18
Release date:2018-05-23
Identifier:(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methylsulfanyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)pyrrolidine-3-carboxamide
FGJ
FGJ
Name:(2R)-3-hydroxypropane-1,2-diyl dihexanoate
Formula:C15 H28 O5
SMILES:C(CCCC)C(OCC(CO)OC(=O)CCCCC)=O
InChi:InChI=1S/C15H28O5/c1-3-5-7-9-14(17)19-12-13(11-16)20-15(18)10-8-6-4-2/h13,16H,3-12H2,1-2H3/t13-/m1/s1
Definition date:2018-03-29
Last modified:2018-05-11
Release date:2018-05-16
Identifier:(2R)-3-hydroxypropane-1,2-diyl dihexanoate
G3M
G3M
Name:(3S)-N~6~-carbamimidoyl-3-hydroxy-L-lysine
Formula:C7 H16 N4 O3
SMILES:O=C(O)C(C(O)CCCNC(=N)N)N
InChi:InChI=1S/C7H16N4O3/c8-5(6(13)14)4(12)2-1-3-11-7(9)10/h4-5,12H,1-3,8H2,(H,13,14)(H4,9,10,11)/t4-,5-/m0/s1
Definition date:2018-05-03
Last modified:2018-05-11
Release date:2018-05-16
Identifier:(3S)-N~6~-carbamimidoyl-3-hydroxy-L-lysine
G3V
G3V
Name:N-(4-{[(2,4-diaminopteridin-6-yl)methyl](hydroxymethyl)amino}benzene-1-carbonyl)-L-glutamic acid
Formula:C20 H22 N8 O6
SMILES:c1(N)nc(c2c(n1)ncc(n2)CN(CO)c3ccc(cc3)C(NC(CCC(O)=O)C(O)=O)=O)N
InChi:InChI=1S/C20H22N8O6/c21-16-15-17(27-20(22)26-16)23-7-11(24-15)8-28(9-29)12-3-1-10(2-4-12)18(32)25-13(19(33)34)5-6-14(30)31/h1-4,7,13,29H,5-6,8-9H2,(H,25,32)(H,30,31)(H,33,34)(H4,21,22,23,26,27)/t13-/m0/s1
Definition date:2018-05-04
Last modified:2018-05-11
Release date:2018-05-16
Identifier:N-(4-{[(2,4-diaminopteridin-6-yl)methyl](hydroxymethyl)amino}benzene-1-carbonyl)-L-glutamic acid
LX3
LX3
Name:(1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]hept-2-enylidene]cyclohexane-1,3-diol
Formula:C28 H42 O3
SMILES:CCCCC(=CC=C1C[CH](O)C[CH](O)C1=C)c2cccc(CCCCCC(C)(C)O)c2
InChi:InChI=1S/C28H42O3/c1-5-6-13-23(15-16-24-19-26(29)20-27(30)21(24)2)25-14-10-12-22(18-25)11-8-7-9-17-28(3,4)31/h10,12,14-16,18,26-27,29-31H,2,5-9,11,13,17,19-20H2,1,3-4H3/b23-15+,24-16-/t26-,27+/m1/s1
Definition date:2018-02-06
Last modified:2018-05-11
Release date:2018-05-16
Identifier:(1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]hept-2-enylidene]cyclohexane-1,3-diol
9GS
9GS
Name:5'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-{[4-(ethylsulfonyl)phenyl]methyl}spiro[cyclopentane-1,3'-pyrrolo[3,2-b]pyridine]-1'(2'H)-carboxamide
Formula:C29 H33 N5 O4 S
SMILES:c1(ccc(cc1)CNC(=O)N4CC2(CCCC2)c3nc(ccc34)c5c(OC)ncnc5C6CC6)S(CC)(=O)=O
InChi:InChI=1S/C29H33N5O4S/c1-3-39(36,37)21-10-6-19(7-11-21)16-30-28(35)34-17-29(14-4-5-15-29)26-23(34)13-12-22(33-26)24-25(20-8-9-20)31-18-32-27(24)38-2/h6-7,10-13,18,20H,3-5,8-9,14-17H2,1-2H3,(H,30,35)
Definition date:2017-05-10
Last modified:2018-05-11
Release date:2018-05-16
Identifier:5'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-{[4-(ethylsulfonyl)phenyl]methyl}spiro[cyclopentane-1,3'-pyrrolo[3,2-b]pyridine]-1'(2'H)-carboxamide
9GV
9GV
Name:1-(4-fluorophenyl)-7-methoxy-N-{[4-(methylsulfamoyl)phenyl]methyl}-1H-pyrazolo[3,4-c]pyridine-4-carboxamide
Formula:C22 H20 F N5 O4 S
SMILES:c4(ccc(CNC(c3cnc(OC)c1c3cnn1c2ccc(cc2)F)=O)cc4)S(NC)(=O)=O
InChi:InChI=1S/C22H20FN5O4S/c1-24-33(30,31)17-9-3-14(4-10-17)11-25-21(29)19-12-26-22(32-2)20-18(19)13-27-28(20)16-7-5-15(23)6-8-16/h3-10,12-13,24H,11H2,1-2H3,(H,25,29)
Definition date:2017-05-10
Last modified:2018-05-11
Release date:2018-05-16
Identifier:1-(4-fluorophenyl)-7-methoxy-N-{[4-(methylsulfamoyl)phenyl]methyl}-1H-pyrazolo[3,4-c]pyridine-4-carboxamide
9JA
9JA
Name:(~{N}~{E})-~{N}-[[2-[[2-ethylsulfonyl-1,1-bis(oxidanyl)-3,4-dihydro-2,3,1$l^{4}-benzodiazaborinin-7-yl]oxy]-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine
Formula:C17 H18 B F3 N3 O6 S
SMILES:CC[S](=O)(=O)N1NCc2ccc(Oc3ccc(cc3C=NO)C(F)(F)F)cc2[B]1(O)O
InChi:InChI=1S/C17H18BF3N3O6S/c1-2-31(28,29)24-18(25,26)15-8-14(5-3-11(15)9-22-24)30-16-6-4-13(17(19,20)21)7-12(16)10-23-27/h3-8,10,22,25-27H,2,9H2,1H3/b23-10+
Definition date:2017-05-15
Last modified:2018-05-11
Release date:2018-05-16
Identifier:(~{N}~{E})-~{N}-[[2-[[2-ethylsulfonyl-1,1-bis(oxidanyl)-3,4-dihydro-2,3,1$l^{4}-benzodiazaborinin-7-yl]oxy]-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine
9JJ
9JJ
Name:[[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3-oxidanyl-4-[[1-oxidanyl-6-[4-(trifluoromethyl)phenoxy]-3~{H}-2,1$l^{4}-benzoxaborol-1-yl]oxy]oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Formula:C35 H37 B F3 N7 O17 P2
SMILES:NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O[B]6(O)OCc7ccc(Oc8ccc(cc8)C(F)(F)F)cc67
InChi:InChI=1S/C35H36BF3N7O17P2/c37-35(38,39)19-4-7-20(8-5-19)59-21-6-3-18-12-56-36(51,22(18)10-21)62-29-27(48)24(61-34(29)45-9-1-2-17(11-45)31(41)50)14-58-65(54,55)63-64(52,53)57-13-23-26(47)28(49)33(60-23)46-16-44-25-30(40)42-15-43-32(25)46/h1-11,15-16,23-24,26-29,33-34,47-49,51H,12-14H2,(H5-,40,41,42,43,50,52,53,54,55)/p+1/t23-,24-,26-,27-,28-,29-,33-,34-/m1/s1
Definition date:2017-05-15
Last modified:2018-05-11
Release date:2018-05-16
Identifier:[[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3-oxidanyl-4-[[1-oxidanyl-6-[4-(trifluoromethyl)phenoxy]-3~{H}-2,1$l^{4}-benzoxaborol-1-yl]oxy]oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

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数据于2025-07-09公开中

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