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F92
F92
Name:4-[5-(2-azanylpyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]cyclohexan-1-ol
Formula:C19 H20 F N5 O
SMILES:Nc1nccc(n1)c2n(cnc2c3ccc(F)cc3)[CH]4CC[CH](O)CC4
InChi:InChI=1S/C19H20FN5O/c20-13-3-1-12(2-4-13)17-18(16-9-10-22-19(21)24-16)25(11-23-17)14-5-7-15(26)8-6-14/h1-4,9-11,14-15,26H,5-8H2,(H2,21,22,24)/t14-,15-
Definition date:2018-06-12
Last modified:2018-06-15
Release date:2018-06-20
Identifier:4-[5-(2-azanylpyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]cyclohexan-1-ol
8JX
8JX
Name:5-[(4-methoxynaphthalen-1-yl)sulfonylamino]pentanoic acid
Formula:C16 H19 N O5 S
SMILES:COc1ccc(c2ccccc12)[S](=O)(=O)NCCCCC(O)=O
InChi:InChI=1S/C16H19NO5S/c1-22-14-9-10-15(13-7-3-2-6-12(13)14)23(20,21)17-11-5-4-8-16(18)19/h2-3,6-7,9-10,17H,4-5,8,11H2,1H3,(H,18,19)
Definition date:2017-07-20
Last modified:2018-06-01
Release date:2018-06-06
Identifier:5-[(4-methoxynaphthalen-1-yl)sulfonylamino]pentanoic acid
9PT
9PT
Name:(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(3-quinolin-1-ium-1-ylpropyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
Formula:C32 H45 N4 O15
SMILES:OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(CCC[n+]5cccc6ccccc56)nn4)[CH]2O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C32H45N4O15/c37-12-18-21(40)24(43)25(44)31(48-18)51-29-23(42)20(14-39)49-32(27(29)46)50-28-22(41)19(13-38)47-30(26(28)45)36-11-16(33-34-36)7-4-10-35-9-3-6-15-5-1-2-8-17(15)35/h1-3,5-6,8-9,11,18-32,37-46H,4,7,10,12-14H2/q+1/t18-,19-,20-,21-,22-,23-,24+,25-,26-,27-,28+,29+,30-,31+,32+/m1/s1
Definition date:2017-06-21
Last modified:2018-04-27
Release date:2018-05-02
Identifier:(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(3-quinolin-1-ium-1-ylpropyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
WYD
WYD
Name:~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-[[1-[[3-(3-azanylprop-1-ynyl)phenyl]methyl]-1,2,3-triazol-4-yl]methoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-2-propoxy-oxan-3-yl]ethanamide
Formula:C30 H43 N5 O11
SMILES:CCCO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](OCc3cn(Cc4cccc(c4)C#CCN)nn3)[CH]2O)[CH](O)[CH]1NC(C)=O
InChi:InChI=1S/C30H43N5O11/c1-3-10-42-29-23(32-17(2)38)25(40)27(22(15-37)45-29)46-30-26(41)28(24(39)21(14-36)44-30)43-16-20-13-35(34-33-20)12-19-7-4-6-18(11-19)8-5-9-31/h4,6-7,11,13,21-30,36-37,39-41H,3,9-10,12,14-16,31H2,1-2H3,(H,32,38)/t21-,22-,23-,24+,25-,26-,27-,28+,29-,30+/m1/s1
Definition date:2017-01-20
Last modified:2018-02-23
Release date:2018-02-28
Identifier:~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-[[1-[[3-(3-azanylprop-1-ynyl)phenyl]methyl]-1,2,3-triazol-4-yl]methoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-2-propoxy-oxan-3-yl]ethanamide
6QY
6QY
Name:~{N}4,~{N}4-dimethyl-~{N}1-[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine
Formula:C19 H29 N5 O
SMILES:CN(C)[CH]1CC[CH](CC1)Nc2ncnc3[nH]cc(C4CCOCC4)c23
InChi:InChI=1S/C19H29N5O/c1-24(2)15-5-3-14(4-6-15)23-19-17-16(13-7-9-25-10-8-13)11-20-18(17)21-12-22-19/h11-15H,3-10H2,1-2H3,(H2,20,21,22,23)/t14-,15-
Definition date:2016-05-26
Last modified:2017-12-01
Release date:2017-12-06
Identifier:~{N}4,~{N}4-dimethyl-~{N}1-[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine
CN7
CN7
Name:7-(2-methylphenyl)-1-[2-(morpholin-4-yl)ethyl]-3-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid
Formula:C35 H36 N2 O4
SMILES:c1ccc(c(c1)C)c2c5c(ccc2)c(CCCOc4cccc3ccccc34)c(C(O)=O)n5CCN6CCOCC6
InChi:InChI=1S/C35H36N2O4/c1-25-9-2-4-12-27(25)29-14-7-15-30-31(16-8-22-41-32-17-6-11-26-10-3-5-13-28(26)32)34(35(38)39)37(33(29)30)19-18-36-20-23-40-24-21-36/h2-7,9-15,17H,8,16,18-24H2,1H3,(H,38,39)
Definition date:2017-09-28
Last modified:2017-09-29
Release date:2017-10-04
Identifier:7-(2-methylphenyl)-1-[2-(morpholin-4-yl)ethyl]-3-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid
9LB
9LB
Name:(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(5-phenyl-4~{H}-1,2,4-triazol-3-yl)oxane-3,4-diol
Formula:C14 H18 N4 O4
SMILES:N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1c2[nH]c(nn2)c3ccccc3
InChi:InChI=1S/C14H18N4O4/c15-9-11(21)10(20)8(6-19)22-12(9)14-16-13(17-18-14)7-4-2-1-3-5-7/h1-5,8-12,19-21H,6,15H2,(H,16,17,18)/t8-,9-,10-,11-,12-/m1/s1
Definition date:2017-06-01
Last modified:2017-09-22
Release date:2017-09-27
Identifier:(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(5-phenyl-4~{H}-1,2,4-triazol-3-yl)oxane-3,4-diol
7TX
7TX
Name:5-[[2,4-bis(oxidanylidene)quinazolin-1-yl]methyl]-2-fluoranyl-N-[(3R)-1-(3-methylbutyl)pyrrolidin-3-yl]benzamide
Formula:C25 H29 F N4 O3
SMILES:CC(C)CCN1CC[CH](C1)NC(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F
InChi:InChI=1S/C25H29FN4O3/c1-16(2)9-11-29-12-10-18(15-29)27-24(32)20-13-17(7-8-21(20)26)14-30-22-6-4-3-5-19(22)23(31)28-25(30)33/h3-8,13,16,18H,9-12,14-15H2,1-2H3,(H,27,32)(H,28,31,33)/t18-/m1/s1
Definition date:2016-12-08
Last modified:2017-01-20
Release date:2017-01-25
Identifier:5-[[2,4-bis(oxidanylidene)quinazolin-1-yl]methyl]-2-fluoranyl-~{N}-[(3~{R})-1-(3-methylbutyl)pyrrolidin-3-yl]benzamide
66J
66J
Name:(3E,5S)-5-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-yl}-2,5-dimethyl-1,2,4-thiadiazinan-3-imine 1,1-dioxide
Formula:C17 H17 Cl N4 O2 S2
SMILES:c3(c2cc(c(C1(C)CS(N(C(=N)N1)C)(=O)=O)s2)Cl)cc(C#CC)cnc3
InChi:InChI=1S/C17H17ClN4O2S2/c1-4-5-11-6-12(9-20-8-11)14-7-13(18)15(25-14)17(2)10-26(23,24)22(3)16(19)21-17/h6-9H,10H2,1-3H3,(H2,19,21)/t17-/m0/s1
Definition date:2016-02-03
Last modified:2016-11-04
Release date:2016-11-09
Identifier:(3E,5S)-5-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-yl}-2,5-dimethyl-1,2,4-thiadiazinan-3-imine 1,1-dioxide
3P0
3P0
Name:2-{8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl}-2-methylpropanenitrile
Formula:C36 H38 F N7 O3
SMILES:N#CC(c5cc(F)c6C(=O)N(c1cccc(c1CO)C=2C=C(C(=O)N(C=2)C)Nc4ncc(N3CCN(C)CC3)cc4)CCc6c5)(C)C
InChi:InChI=1S/C36H38FN7O3/c1-36(2,22-38)25-16-23-10-11-44(35(47)33(23)29(37)18-25)31-7-5-6-27(28(31)21-45)24-17-30(34(46)42(4)20-24)40-32-9-8-26(19-39-32)43-14-12-41(3)13-15-43/h5-9,16-20,45H,10-15,21H2,1-4H3,(H,39,40)
Definition date:2014-09-30
Last modified:2014-12-19
Release date:2014-12-24
Identifier:2-{8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl}-2-methylpropanenitrile
K9S
K9S
Name:1-(1-BENZOTHIOPHEN-3-YL)METHANAMINE
Formula:C9 H9 N S
SMILES:s2c1ccccc1c(c2)CN
InChi:InChI=1S/C9H9NS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6H,5,10H2
Definition date:2011-12-08
Last modified:2014-09-05
Identifier:1-(1-benzothiophen-3-yl)methanamine
390
390
Name:4-{2-[(2-chloro-4-fluorophenyl)amino]-5-methylpyrimidin-4-yl}-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
Formula:C24 H20 Cl2 F N5 O2
SMILES:Clc1cccc(c1)C(NC(=O)c4cc(c2nc(ncc2C)Nc3ccc(F)cc3Cl)cn4)CO
InChi:InChI=1S/C24H20Cl2FN5O2/c1-13-10-29-24(31-19-6-5-17(27)9-18(19)26)32-22(13)15-8-20(28-11-15)23(34)30-21(12-33)14-3-2-4-16(25)7-14/h2-11,21,28,33H,12H2,1H3,(H,30,34)(H,29,31,32)/t21-/m1/s1
Definition date:2014-07-09
Last modified:2014-07-18
Release date:2014-07-23
Identifier:4-{2-[(2-chloro-4-fluorophenyl)amino]-5-methylpyrimidin-4-yl}-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
2LW
2LW
Name:1-(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)ethanone
Formula:C13 H13 Cl N2 O
SMILES:Clc2cc1c3c(nc1cc2)CCN(C(=O)C)C3
InChi:InChI=1S/C13H13ClN2O/c1-8(17)16-5-4-13-11(7-16)10-6-9(14)2-3-12(10)15-13/h2-3,6,15H,4-5,7H2,1H3
Definition date:2013-11-29
Last modified:2013-12-20
Release date:2013-12-25
Identifier:1-(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)ethanone
24K
24K
Name:trans-4-{[2-(butylamino)-5-(pyridin-2-yl)pyrimidin-4-yl]amino}cyclohexanol
Formula:C19 H27 N5 O
SMILES:n1c(c(cnc1NCCCC)c2ncccc2)NC3CCC(O)CC3
InChi:InChI=1S/C19H27N5O/c1-2-3-11-21-19-22-13-16(17-6-4-5-12-20-17)18(24-19)23-14-7-9-15(25)10-8-14/h4-6,12-15,25H,2-3,7-11H2,1H3,(H2,21,22,23,24)/t14-,15-
Definition date:2013-08-28
Last modified:2013-11-22
Release date:2013-11-27
Identifier:trans-4-{[2-(butylamino)-5-(pyridin-2-yl)pyrimidin-4-yl]amino}cyclohexanol
1TW
1TW
Name:2-amino-9-(2-Se-methyl-5-O-phosphono-2-seleno-beta-D-arabinofuranosyl)-1,9-dihydro-6H-purin-6-one
Formula:C11 H16 N5 O7 P Se
SMILES:O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C([Se]C)C3O
InChi:InChI=1S/C11H16N5O7PSe/c1-25-7-6(17)4(2-22-24(19,20)21)23-10(7)16-3-13-5-8(16)14-11(12)15-9(5)18/h3-4,6-7,10,17H,2H2,1H3,(H2,19,20,21)(H3,12,14,15,18)/t4-,6-,7+,10-/m1/s1
Definition date:2013-06-03
Last modified:2013-07-12
Release date:2013-07-17
Identifier:2-amino-9-(2-Se-methyl-5-O-phosphono-2-seleno-beta-D-arabinofuranosyl)-1,9-dihydro-6H-purin-6-one
FPU
FPU
Name:1-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-3-[(1R,2S)-2-phenylcyclopropyl]urea
Formula:C26 H24 N4 O4
SMILES:O=C(Nc3ncc(Oc1c2cc(OC)c(OC)cc2ncc1)cc3)NC5CC5c4ccccc4
InChi:InChI=1S/C26H24N4O4/c1-32-23-13-19-20(14-24(23)33-2)27-11-10-22(19)34-17-8-9-25(28-15-17)30-26(31)29-21-12-18(21)16-6-4-3-5-7-16/h3-11,13-15,18,21H,12H2,1-2H3,(H2,28,29,30,31)/t18-,21+/m0/s1
Definition date:2011-10-05
Last modified:2012-08-24
Release date:2012-08-24
Identifier:1-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-3-[(1R,2S)-2-phenylcyclopropyl]urea
HW4
HW4
Name:6-{[(3S,4S)-4-{[5-(3-fluorophenyl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
Formula:C22 H30 F N3 O
SMILES:Fc1cccc(c1)CCCCCOC2C(CNC2)Cc3nc(N)cc(c3)C
InChi:InChI=1S/C22H30FN3O/c1-16-10-20(26-22(24)11-16)13-18-14-25-15-21(18)27-9-4-2-3-6-17-7-5-8-19(23)12-17/h5,7-8,10-12,18,21,25H,2-4,6,9,13-15H2,1H3,(H2,24,26)/t18-,21+/m0/s1
Definition date:2011-11-21
Last modified:2012-07-06
Identifier:6-{[(3S,4S)-4-{[5-(3-fluorophenyl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
0S3
0S3
Name:5-(3,3-dimethylbut-1-yn-1-yl)-3-{2,2-dimethyl-1-[(trans-4-methylcyclohexyl)carbonyl]hydrazinyl}thiophene-2-carboxylic acid
Formula:C21 H30 N2 O3 S
SMILES:O=C(N(N(C)C)c1cc(C#CC(C)(C)C)sc1C(=O)O)C2CCC(C)CC2
InChi:InChI=1S/C21H30N2O3S/c1-14-7-9-15(10-8-14)19(24)23(22(5)6)17-13-16(11-12-21(2,3)4)27-18(17)20(25)26/h13-15H,7-10H2,1-6H3,(H,25,26)/t14-,15-
Definition date:2012-05-14
Last modified:2012-06-22
Identifier:5-(3,3-dimethylbut-1-yn-1-yl)-3-{2,2-dimethyl-1-[(trans-4-methylcyclohexyl)carbonyl]hydrazinyl}thiophene-2-carboxylic acid
MIO
MIO
Name:3-methyl-1,2-oxazol-5-amine
Formula:C4 H6 N2 O
SMILES:n1oc(N)cc1C
InChi:InChI=1S/C4H6N2O/c1-3-2-4(5)7-6-3/h2H,5H2,1H3
Definition date:2011-04-04
Last modified:2012-03-16
Identifier:3-methyl-1,2-oxazol-5-amine
77D
77D
Name:2-[(2-fluoro-4-iodophenyl)amino]-5,5-dimethyl-8-oxo-N-[(3R)-piperidin-3-yl]-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepine-3-carboxamide
Formula:C22 H26 F I N4 O2 S
SMILES:Ic1ccc(c(F)c1)Nc2sc4C(=O)NCC(Cc4c2C(=O)NC3CCCNC3)(C)C
InChi:InChI=1S/C22H26FIN4O2S/c1-22(2)9-14-17(19(29)27-13-4-3-7-25-10-13)21(31-18(14)20(30)26-11-22)28-16-6-5-12(24)8-15(16)23/h5-6,8,13,25,28H,3-4,7,9-11H2,1-2H3,(H,26,30)(H,27,29)/t13-/m1/s1
Definition date:2011-06-30
Last modified:2012-02-24
Identifier:2-[(2-fluoro-4-iodophenyl)amino]-5,5-dimethyl-8-oxo-N-[(3R)-piperidin-3-yl]-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepine-3-carboxamide
HBD
HBD
Name:4-HYDROXYBENZAMIDE
Formula:C7 H7 N O2
SMILES:O=C(c1ccc(O)cc1)N
InChi:InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:4-hydroxybenzamide
SHR
SHR
Name:N-(5-AMINO-5-CARBOXYPENTYL)GLUTAMIC ACID
Formula:C11 H20 N2 O6
SMILES:O=C(O)C(N)CCCCNC(C(=O)O)CCC(=O)O
InChi:InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1
Definition date:2000-07-31
Last modified:2011-06-04
Identifier:N-[(5S)-5-amino-5-carboxypentyl]-L-glutamic acid
208
208
Name:(2S)-3-(1-{[2-(2-CHLOROPHENYL)-5-METHYL-1,3-OXAZOL-4-YL]METHYL}-1H-INDOL-5-YL)-2-ETHOXYPROPANOIC ACID
Formula:C24 H23 Cl N2 O4
SMILES:O=C(O)C(OCC)Cc1cc2c(cc1)n(cc2)Cc3nc(oc3C)c4c(Cl)cccc4
InChi:InChI=1S/C24H23ClN2O4/c1-3-30-22(24(28)29)13-16-8-9-21-17(12-16)10-11-27(21)14-20-15(2)31-23(26-20)18-6-4-5-7-19(18)25/h4-12,22H,3,13-14H2,1-2H3,(H,28,29)/t22-/m0/s1
Definition date:2006-05-11
Last modified:2011-06-04
Identifier:(2S)-3-(1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-indol-5-yl)-2-ethoxypropanoic acid
46C
46C
Name:4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2(1H)-yl)methyl]benzoic acid
Formula:C26 H20 Cl N O4
SMILES:O=C(O)c1ccc(cc1)CN3C(=C(c2c(ccc(Cl)c2)C3=O)c4ccccc4)C(=O)CC
InChi:InChI=1S/C26H20ClNO4/c1-2-22(29)24-23(17-6-4-3-5-7-17)21-14-19(27)12-13-20(21)25(30)28(24)15-16-8-10-18(11-9-16)26(31)32/h3-14H,2,15H2,1H3,(H,31,32)
Definition date:2007-11-28
Last modified:2011-06-04
Identifier:4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2(1H)-yl)methyl]benzoic acid
K32
K32
Name:4,5,6,7-TETRABROMO-1H,3H-BENZIMIDAZOL-2-ONE
Formula:C7 H2 Br4 N2 O
SMILES:Brc1c2c(c(Br)c(Br)c1Br)NC(=O)N2
InChi:InChI=1S/C7H2Br4N2O/c8-1-2(9)4(11)6-5(3(1)10)12-7(14)13-6/h(H2,12,13,14)
Definition date:2007-02-21
Last modified:2011-06-04
Identifier:4,5,6,7-tetrabromo-1,3-dihydro-2H-benzimidazol-2-one

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数据于2025-07-09公开中

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