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38L
38L
Name:2-nitrobenzene-1,3-diol
Formula:C6 H5 N O4
SMILES:O=[N+]([O-])c1c(O)cccc1O
InChi:InChI=1S/C6H5NO4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H
Definition date:2014-07-07
Last modified:2014-08-01
Release date:2014-08-06
Identifier:2-nitrobenzene-1,3-diol
F76
F76
Name:2-oxo-2-[(4-sulfamoylphenyl)amino]ethyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
Formula:C23 H23 N3 O5 S
SMILES:O=S(=O)(N)c1ccc(cc1)NC(=O)COC(=O)c2c4c(nc3ccccc23)CCCCC4
InChi:InChI=1S/C23H23N3O5S/c24-32(29,30)16-12-10-15(11-13-16)25-21(27)14-31-23(28)22-17-6-2-1-3-8-19(17)26-20-9-5-4-7-18(20)22/h4-5,7,9-13H,1-3,6,8,14H2,(H,25,27)(H2,24,29,30)
Definition date:2013-07-30
Last modified:2014-08-01
Release date:2014-08-06
Identifier:2-oxo-2-[(4-sulfamoylphenyl)amino]ethyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
FS7
FS7
Name:(2S)-1-oxo-1-[(4-sulfamoylphenyl)amino]propan-2-yl (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
Formula:C24 H25 N3 O5 S
SMILES:O=S(=O)(N)c1ccc(cc1)NC(=O)C(OC(=O)c2c4c(nc3c2CC(CC3)C)cccc4)C
InChi:InChI=1S/C24H25N3O5S/c1-14-7-12-21-19(13-14)22(18-5-3-4-6-20(18)27-21)24(29)32-15(2)23(28)26-16-8-10-17(11-9-16)33(25,30)31/h3-6,8-11,14-15H,7,12-13H2,1-2H3,(H,26,28)(H2,25,30,31)/t14-,15-/m0/s1
Definition date:2013-07-31
Last modified:2014-08-01
Release date:2014-08-06
Identifier:(2S)-1-oxo-1-[(4-sulfamoylphenyl)amino]propan-2-yl (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
FS9
FS9
Name:1-(9H-purin-6-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
Formula:C18 H17 F3 N6 O
SMILES:FC(F)(F)c1cc(ccc1)NC(=O)C4CCN(c3ncnc2c3ncn2)CC4
InChi:InChI=1S/C18H17F3N6O/c19-18(20,21)12-2-1-3-13(8-12)26-17(28)11-4-6-27(7-5-11)16-14-15(23-9-22-14)24-10-25-16/h1-3,8-11H,4-7H2,(H,26,28)(H,22,23,24,25)
Definition date:2013-07-30
Last modified:2014-08-01
Release date:2014-08-06
Identifier:1-(9H-purin-6-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
FZ8
FZ8
Name:4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidine
Formula:C17 H17 N7
SMILES:n1c(c2c(nc1)nnc2)N5CCC(c4nc3ccccc3n4)CC5
InChi:InChI=1S/C17H17N7/c1-2-4-14-13(3-1)21-15(22-14)11-5-7-24(8-6-11)17-12-9-20-23-16(12)18-10-19-17/h1-4,9-11H,5-8H2,(H,21,22)(H,18,19,20,23)
Definition date:2013-07-30
Last modified:2014-08-01
Release date:2014-08-06
Identifier:4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidine
FZ9
FZ9
Name:4-[4-(1H-indol-3-yl)-3,6-dihydropyridin-1(2H)-yl]-1H-pyrazolo[3,4-d]pyrimidine
Formula:C18 H16 N6
SMILES:n1c(c2c(nc1)nnc2)N5CC=C(c4c3ccccc3nc4)CC5
InChi:InChI=1S/C18H16N6/c1-2-4-16-13(3-1)14(9-19-16)12-5-7-24(8-6-12)18-15-10-22-23-17(15)20-11-21-18/h1-5,9-11,19H,6-8H2,(H,20,21,22,23)
Definition date:2013-07-30
Last modified:2014-08-01
Release date:2014-08-06
Identifier:4-[4-(1H-indol-3-yl)-3,6-dihydropyridin-1(2H)-yl]-1H-pyrazolo[3,4-d]pyrimidine
UFE
UFE
Name:Fe(III) Uroporphyrin
Formula:C40 H36 Fe N4 O16
SMILES:O=C(O)CCC1=C(C2=Cc4c(c(c3C=C5C(=C(C=6C=C8C(=C(C7=CC1=N2[Fe](n34)(N5=6)N78)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O
InChi:InChI=1S/C40H38N4O16.Fe/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29
Definition date:2014-04-17
Last modified:2014-07-25
Release date:2014-07-30
Identifier:{3,3',3'',3'''-[3,8,13,17-tetrakis(carboxymethyl)porphyrin-2,7,12,18-tetrayl-kappa~4~N~21~,N~22~,N~23~,N~24~]tetrapropanoato(2-)}iron
0RJ
0RJ
Name:3-(formylamino)-L-alanine
Formula:C4 H8 N2 O3
SMILES:O=CNCC(N)C(=O)O
InChi:InChI=1S/C4H8N2O3/c5-3(4(8)9)1-6-2-7/h2-3H,1,5H2,(H,6,7)(H,8,9)/t3-/m0/s1
Definition date:2012-08-23
Last modified:2014-07-25
Release date:2014-07-30
Identifier:3-(formylamino)-L-alanine
LFD
LFD
Name:(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl {4-[4-(3,4-dichlorophenyl)piperazin-1-yl]phenyl}carbamate
Formula:C28 H25 Cl4 N5 O2
SMILES:Clc1ccc(cc1Cl)N5CCN(c2ccc(cc2)NC(=O)OC(c3ccc(Cl)cc3Cl)Cn4ccnc4)CC5
InChi:InChI=1S/C28H25Cl4N5O2/c29-19-1-7-23(25(31)15-19)27(17-35-10-9-33-18-35)39-28(38)34-20-2-4-21(5-3-20)36-11-13-37(14-12-36)22-6-8-24(30)26(32)16-22/h1-10,15-16,18,27H,11-14,17H2,(H,34,38)/t27-/m0/s1
Definition date:2014-01-02
Last modified:2014-07-25
Release date:2014-07-30
Identifier:(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl {4-[4-(3,4-dichlorophenyl)piperazin-1-yl]phenyl}carbamate
2TF
2TF
Name:(2S)-2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-3,3,3-trifluoropropane-1,2-diol
Formula:C21 H23 F3 N4 O4 S
SMILES:O=S(=O)(c1ccc(nc1)N)N3CC(C#CC)N(c2ccc(cc2)C(O)(C(F)(F)F)CO)CC3
InChi:InChI=1S/C21H23F3N4O4S/c1-2-3-17-13-27(33(31,32)18-8-9-19(25)26-12-18)10-11-28(17)16-6-4-15(5-7-16)20(30,14-29)21(22,23)24/h4-9,12,17,29-30H,10-11,13-14H2,1H3,(H2,25,26)/t17-,20+/m0/s1
Definition date:2014-01-29
Last modified:2014-07-25
Release date:2014-07-30
Identifier:(2S)-2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-3,3,3-trifluoropropane-1,2-diol
2TG
2TG
Name:5-{[(3S)-3-(prop-1-yn-1-yl)-4-{4-[S-(trifluoromethyl)sulfonimidoyl]phenyl}piperazin-1-yl]sulfonyl}pyridin-2-amine
Formula:C19 H20 F3 N5 O3 S2
SMILES:O=S(=O)(c1ccc(nc1)N)N3CC(C#CC)N(c2ccc(cc2)S(=O)(=N)C(F)(F)F)CC3
InChi:InChI=1S/C19H20F3N5O3S2/c1-2-3-15-13-26(32(29,30)17-8-9-18(23)25-12-17)10-11-27(15)14-4-6-16(7-5-14)31(24,28)19(20,21)22/h4-9,12,15,24H,10-11,13H2,1H3,(H2,23,25)/t15-,31-/m0/s1
Definition date:2014-01-29
Last modified:2014-07-25
Release date:2014-07-30
Identifier:5-{[(3S)-3-(prop-1-yn-1-yl)-4-{4-[S-(trifluoromethyl)sulfonimidoyl]phenyl}piperazin-1-yl]sulfonyl}pyridin-2-amine
2TJ
2TJ
Name:4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]-N-methylbenzenesulfonamide
Formula:C19 H23 N5 O4 S2
SMILES:O=S(=O)(c1ccc(nc1)N)N3CC(C#CC)N(c2ccc(cc2)S(=O)(=O)NC)CC3
InChi:InChI=1S/C19H23N5O4S2/c1-3-4-16-14-23(30(27,28)18-9-10-19(20)22-13-18)11-12-24(16)15-5-7-17(8-6-15)29(25,26)21-2/h5-10,13,16,21H,11-12,14H2,1-2H3,(H2,20,22)/t16-/m0/s1
Definition date:2014-01-29
Last modified:2014-07-25
Release date:2014-07-30
Identifier:4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]-N-methylbenzenesulfonamide
2UW
2UW
Name:(2S)-2-(6-{5-[(6-aminopyridin-3-yl)sulfonyl]thiophen-2-yl}-5-chloropyridin-3-yl)-1,1,1-trifluoropropan-2-ol
Formula:C17 H13 Cl F3 N3 O3 S2
SMILES:O=S(=O)(c2sc(c1ncc(cc1Cl)C(O)(C)C(F)(F)F)cc2)c3ccc(nc3)N
InChi:InChI=1S/C17H13ClF3N3O3S2/c1-16(25,17(19,20)21)9-6-11(18)15(24-7-9)12-3-5-14(28-12)29(26,27)10-2-4-13(22)23-8-10/h2-8,25H,1H3,(H2,22,23)/t16-/m0/s1
Definition date:2014-02-13
Last modified:2014-07-25
Release date:2014-07-30
Identifier:(2S)-2-(6-{5-[(6-aminopyridin-3-yl)sulfonyl]thiophen-2-yl}-5-chloropyridin-3-yl)-1,1,1-trifluoropropan-2-ol
2UX
2UX
Name:(2S)-2-{4'-[(6-aminopyridin-3-yl)sulfonyl]biphenyl-4-yl}-1,1,1-trifluoropropan-2-ol
Formula:C20 H17 F3 N2 O3 S
SMILES:O=S(=O)(c1cnc(N)cc1)c3ccc(c2ccc(cc2)C(O)(C)C(F)(F)F)cc3
InChi:InChI=1S/C20H17F3N2O3S/c1-19(26,20(21,22)23)15-6-2-13(3-7-15)14-4-8-16(9-5-14)29(27,28)17-10-11-18(24)25-12-17/h2-12,26H,1H3,(H2,24,25)/t19-/m0/s1
Definition date:2014-02-13
Last modified:2014-07-25
Release date:2014-07-30
Identifier:(2S)-2-{4'-[(6-aminopyridin-3-yl)sulfonyl]biphenyl-4-yl}-1,1,1-trifluoropropan-2-ol
2UY
2UY
Name:(2S)-2-{6'-[(6-aminopyridin-3-yl)sulfonyl]-2'-(phenylamino)-2,3'-bipyridin-5-yl}-1,1,1-trifluoropropan-2-ol
Formula:C24 H20 F3 N5 O3 S
SMILES:O=S(=O)(c1ccc(nc1)N)c3nc(c(c2ncc(cc2)C(O)(C)C(F)(F)F)cc3)Nc4ccccc4
InChi:InChI=1S/C24H20F3N5O3S/c1-23(33,24(25,26)27)15-7-10-19(29-13-15)18-9-12-21(32-22(18)31-16-5-3-2-4-6-16)36(34,35)17-8-11-20(28)30-14-17/h2-14,33H,1H3,(H2,28,30)(H,31,32)/t23-/m0/s1
Definition date:2014-02-13
Last modified:2014-07-25
Release date:2014-07-30
Identifier:(2S)-2-{6'-[(6-aminopyridin-3-yl)sulfonyl]-2'-(phenylamino)-2,3'-bipyridin-5-yl}-1,1,1-trifluoropropan-2-ol
30Q
30Q
Name:S-[2-(propanoylamino)ethyl] (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]propanethioate (non-preferred name)
Formula:C27 H39 N O3 S
SMILES:O=C(SCCNC(=O)CC)C(C3CCC4C2CCC1=CC(=O)C=CC1(C2CCC34C)C)C
InChi:InChI=1S/C27H39NO3S/c1-5-24(30)28-14-15-32-25(31)17(2)21-8-9-22-20-7-6-18-16-19(29)10-12-26(18,3)23(20)11-13-27(21,22)4/h10,12,16-17,20-23H,5-9,11,13-15H2,1-4H3,(H,28,30)/t17-,20-,21+,22-,23-,26-,27+/m0/s1
Definition date:2014-05-14
Last modified:2014-07-25
Release date:2014-07-30
Identifier:S-[2-(propanoylamino)ethyl] (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]propanethioate (non-preferred name)
N95
N95
Name:[1-(6-chloropyrimidin-4-yl)-1H-pyrazol-4-yl]boronic acid
Formula:C7 H6 B Cl N4 O2
SMILES:Clc1ncnc(c1)n2ncc(c2)B(O)O
InChi:InChI=1S/C7H6BClN4O2/c9-6-1-7(11-4-10-6)13-3-5(2-12-13)8(14)15/h1-4,14-15H
Definition date:2013-08-06
Last modified:2014-07-25
Release date:2014-07-30
Identifier:[1-(6-chloropyrimidin-4-yl)-1H-pyrazol-4-yl]boronic acid
NG2
NG2
Name:N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide
Formula:C29 H30 F3 N5 O2
SMILES:FC(F)(F)c4cc(NC(=O)c3ccc(c(Oc2ccnc1nccc12)c3)C)ccc4CN5CCN(CC)CC5
InChi:InChI=1S/C29H30F3N5O2/c1-3-36-12-14-37(15-13-36)18-21-6-7-22(17-24(21)29(30,31)32)35-28(38)20-5-4-19(2)26(16-20)39-25-9-11-34-27-23(25)8-10-33-27/h4-11,16-17H,3,12-15,18H2,1-2H3,(H,33,34)(H,35,38)
Definition date:2014-01-08
Last modified:2014-07-25
Release date:2014-07-30
Identifier:N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide
NL9
NL9
Name:[1-(3-chlorophenyl)-1H-pyrazol-4-yl]boronic acid
Formula:C9 H8 B Cl N2 O2
SMILES:Clc1cccc(c1)n2ncc(c2)B(O)O
InChi:InChI=1S/C9H8BClN2O2/c11-8-2-1-3-9(4-8)13-6-7(5-12-13)10(14)15/h1-6,14-15H
Definition date:2013-08-06
Last modified:2014-07-25
Release date:2014-07-30
Identifier:[1-(3-chlorophenyl)-1H-pyrazol-4-yl]boronic acid
37F
37F
Name:N-[2-(4-methylpiperazin-1-yl)-5-(quinolin-3-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide
Formula:C27 H24 F3 N5 O2
SMILES:FC(F)(F)C1=CC(=O)NC=C1C(=O)Nc5c(N2CCN(C)CC2)ccc(c3cc4ccccc4nc3)c5
InChi:InChI=1S/C27H24F3N5O2/c1-34-8-10-35(11-9-34)24-7-6-17(19-12-18-4-2-3-5-22(18)31-15-19)13-23(24)33-26(37)20-16-32-25(36)14-21(20)27(28,29)30/h2-7,12-16H,8-11H2,1H3,(H,32,36)(H,33,37)
Definition date:2014-06-30
Last modified:2014-07-25
Release date:2014-07-30
Identifier:N-[2-(4-methylpiperazin-1-yl)-5-(quinolin-3-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide
704
704
Name:N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N,N-dimethyl-L-alaninamide
Formula:C16 H16 Cl F N6 O
SMILES:O=C(N(C)C)C(Nc1nc(ncc1F)c3c2cc(Cl)cnc2nc3)C
InChi:InChI=1S/C16H16ClFN6O/c1-8(16(25)24(2)3)22-15-12(18)7-21-14(23-15)11-6-20-13-10(11)4-9(17)5-19-13/h4-8H,1-3H3,(H,19,20)(H,21,22,23)/t8-/m0/s1
Definition date:2013-11-14
Last modified:2014-07-25
Release date:2014-07-30
Identifier:N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N,N-dimethyl-L-alaninamide
FJ2
FJ2
Name:N-[3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]acetamide
Formula:C18 H15 Cl N2 O5
SMILES:Clc3c(O)cc(O)c(c1noc(c1c2ccc(OC)cc2)NC(=O)C)c3
InChi:InChI=1S/C18H15ClN2O5/c1-9(22)20-18-16(10-3-5-11(25-2)6-4-10)17(21-26-18)12-7-13(19)15(24)8-14(12)23/h3-8,23-24H,1-2H3,(H,20,22)
Definition date:2013-08-16
Last modified:2014-07-25
Release date:2014-07-30
Identifier:N-[3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]acetamide
FJ3
FJ3
Name:4-(5-amino-1,2-oxazol-3-yl)-6-(propan-2-yl)benzene-1,3-diol
Formula:C12 H14 N2 O3
SMILES:n1oc(cc1c2c(O)cc(O)c(c2)C(C)C)N
InChi:InChI=1S/C12H14N2O3/c1-6(2)7-3-8(11(16)5-10(7)15)9-4-12(13)17-14-9/h3-6,15-16H,13H2,1-2H3
Definition date:2013-08-16
Last modified:2014-07-25
Release date:2014-07-30
Identifier:4-(5-amino-1,2-oxazol-3-yl)-6-(propan-2-yl)benzene-1,3-diol
FJ4
FJ4
Name:1-(5-chloro-2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)ethanone
Formula:C15 H13 Cl O4
SMILES:Clc1cc(c(O)cc1O)C(=O)Cc2ccc(OC)cc2
InChi:InChI=1S/C15H13ClO4/c1-20-10-4-2-9(3-5-10)6-13(17)11-7-12(16)15(19)8-14(11)18/h2-5,7-8,18-19H,6H2,1H3
Definition date:2013-08-16
Last modified:2014-07-25
Release date:2014-07-30
Identifier:1-(5-chloro-2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)ethanone
FJ5
FJ5
Name:N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazol-5-yl}cyclopropanecarboxamide
Formula:C27 H31 N3 O5
SMILES:O=C(Nc2onc(c1c(O)cc(O)c(c1)C(C)C)c2c3ccc(cc3)CN4CCOCC4)C5CC5
InChi:InChI=1S/C27H31N3O5/c1-16(2)20-13-21(23(32)14-22(20)31)25-24(27(35-29-25)28-26(33)19-7-8-19)18-5-3-17(4-6-18)15-30-9-11-34-12-10-30/h3-6,13-14,16,19,31-32H,7-12,15H2,1-2H3,(H,28,33)
Definition date:2013-08-19
Last modified:2014-07-25
Release date:2014-07-30
Identifier:N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazol-5-yl}cyclopropanecarboxamide

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數據於2024-09-11公開中

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