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LUV
LUV
Name:(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4- d]imidazolidin-4-yl]-N-{2-[(2,6- diphenylphenyl)formamido]ethyl}pentanamide
Formula:C31 H34 N4 O3 S
SMILES:O=C1NC2C(SCC2N1)CCCCC(=O)NCCNC(=O)c5c(c3ccccc3)cccc5c4ccccc4
InChi:InChI=1S/C31H34N4O3S/c36-27(17-8-7-16-26-29-25(20-39-26)34-31(38)35-29)32-18-19-33-30(37)28-23(21-10-3-1-4-11-21)14-9-15-24(28)22-12-5-2-6-13-22/h1-6,9-15,25-26,29H,7-8,16-20H2,(H,32,36)(H,33,37)(H2,34,35,38)/t25-,26-,29-/m0/s1
Definition date:2014-02-06
Last modified:2014-08-01
Release date:2014-08-06
Identifier:N-[2-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)ethyl]-1,1':3',1''-terphenyl-2'-carboxamide
1UE
1UE
Name:2-amino-5-(phenylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one
Formula:C16 H12 N4 O S
SMILES:O=C3c4c2c(Sc1ccccc1)cccc2nc4N=C(N)N3
InChi:InChI=1S/C16H12N4OS/c17-16-19-14-13(15(21)20-16)12-10(18-14)7-4-8-11(12)22-9-5-2-1-3-6-9/h1-8H,(H4,17,18,19,20,21)
Definition date:2013-06-07
Last modified:2014-08-01
Release date:2014-08-06
Identifier:2-amino-5-(phenylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one
1UG
1UG
Name:2-Amino-5-(1-naphthylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one
Formula:C20 H14 N4 O S
SMILES:O=C4c5c3c(Sc2c1ccccc1ccc2)cccc3nc5N=C(N)N4
InChi:InChI=1S/C20H14N4OS/c21-20-23-18-17(19(25)24-20)16-13(22-18)8-4-10-15(16)26-14-9-3-6-11-5-1-2-7-12(11)14/h1-10H,(H4,21,22,23,24,25)
Definition date:2013-06-07
Last modified:2014-08-01
Release date:2014-08-06
Identifier:2-amino-5-(naphthalen-1-ylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one
M7C
M7C
Name:N-[(2Z,5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-4-oxo-6-oxa-1-thia-3-azaspiro[4.5]dec-2-ylidene]benzamide
Formula:C15 H16 N2 O7 S
SMILES:O=C3NC(=N/C(=O)c1ccccc1)/SC32OC(C(O)C(O)C2O)CO
InChi:InChI=1S/C15H16N2O7S/c18-6-8-9(19)10(20)11(21)15(24-8)13(23)17-14(25-15)16-12(22)7-4-2-1-3-5-7/h1-5,8-11,18-21H,6H2,(H,16,17,22,23)/t8-,9-,10+,11-,15-/m1/s1
Definition date:2014-03-15
Last modified:2014-08-01
Release date:2014-08-06
Identifier:N-[(2Z,5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-4-oxo-6-oxa-1-thia-3-azaspiro[4.5]dec-2-ylidene]benzamide
M8P
M8P
Name:N-[(2Z,5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-4-oxo-6-oxa-1-thia-3-azaspiro[4.5]dec-2-ylidene]naphthalene-2-carboxamide
Formula:C19 H18 N2 O7 S
SMILES:O=C4NC(=N/C(=O)c2cc1ccccc1cc2)/SC43OC(C(O)C(O)C3O)CO
InChi:InChI=1S/C19H18N2O7S/c22-8-12-13(23)14(24)15(25)19(28-12)17(27)21-18(29-19)20-16(26)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-15,22-25H,8H2,(H,20,21,26,27)/t12-,13-,14+,15-,19-/m1/s1
Definition date:2014-03-15
Last modified:2014-08-01
Release date:2014-08-06
Identifier:N-[(2Z,5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-4-oxo-6-oxa-1-thia-3-azaspiro[4.5]dec-2-ylidene]naphthalene-2-carboxamide
788
788
Name:N-benzyl-4-methyl-1-phenyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
Formula:C24 H19 N5 O
SMILES:O=C(NCc1ccccc1)c4ccc3nc(c5nnc(c2ccccc2)n5c3c4)C
InChi:InChI=1S/C24H19N5O/c1-16-22-27-28-23(18-10-6-3-7-11-18)29(22)21-14-19(12-13-20(21)26-16)24(30)25-15-17-8-4-2-5-9-17/h2-14H,15H2,1H3,(H,25,30)
Definition date:2014-04-24
Last modified:2014-08-01
Release date:2014-08-06
Identifier:N-benzyl-4-methyl-1-phenyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
MIF
MIF
Name:(5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-imino-6-oxa-1-thia-3-azaspiro[4.5]decan-4-one
Formula:C8 H12 N2 O6 S
SMILES:O=C2NC(=[N@H])SC21OC(C(O)C(O)C1O)CO
InChi:InChI=1S/C8H12N2O6S/c9-7-10-6(15)8(17-7)5(14)4(13)3(12)2(1-11)16-8/h2-5,11-14H,1H2,(H2,9,10,15)/t2-,3-,4+,5-,8-/m1/s1
Definition date:2014-03-15
Last modified:2014-08-01
Release date:2014-08-06
Identifier:(5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-imino-6-oxa-1-thia-3-azaspiro[4.5]decan-4-one
36X
36X
Name:4-methyl-2,3,4,5,6,7-hexahydrodicyclopenta[b,e]pyridin-8(1H)-imine
Formula:C12 H16 N2
SMILES:[N@H]=C1C3=C(N(C2=C1CCC2)C)CCC3
InChi:InChI=1S/C12H16N2/c1-14-10-6-2-4-8(10)12(13)9-5-3-7-11(9)14/h13H,2-7H2,1H3
Definition date:2014-06-27
Last modified:2014-08-01
Release date:2014-08-06
Identifier:4-methyl-2,3,4,5,6,7-hexahydrodicyclopenta[b,e]pyridin-8(1H)-imine
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
2QD
2QD
Name:(4R)-4-[3-(methylamino)-3-oxopropyl]-L-glutamic acid
Formula:C9 H16 N2 O5
SMILES:O=C(O)C(N)CC(C(=O)O)CCC(=O)NC
InChi:InChI=1S/C9H16N2O5/c1-11-7(12)3-2-5(8(13)14)4-6(10)9(15)16/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,6+/m1/s1
Definition date:2014-01-08
Last modified:2014-08-01
Release date:2014-08-06
Identifier:(4R)-4-[3-(methylamino)-3-oxopropyl]-L-glutamic acid
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
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
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
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
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
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
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

223532

數據於2024-08-07公開中

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