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XPB
XPB
Name:O6-[4-oxo-4-(3-pyridyl)butyl]-2'-deoxyguanosine-5'-monophosphate
Formula:C19 H23 N6 O8 P
SMILES:O=P(O)(O)OCC4OC(n3cnc2c3nc(nc2OCCCC(=O)c1cccnc1)N)CC4O
InChi:InChI=1S/C19H23N6O8P/c20-19-23-17-16(18(24-19)31-6-2-4-12(26)11-3-1-5-21-8-11)22-10-25(17)15-7-13(27)14(33-15)9-32-34(28,29)30/h1,3,5,8,10,13-15,27H,2,4,6-7,9H2,(H2,20,23,24)(H2,28,29,30)/t13-,14+,15+/m0/s1
Definition date:2014-07-30
Last modified:2014-08-01
Release date:2014-08-06
Identifier:9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-[4-oxo-4-(pyridin-3-yl)butoxy]-9H-purin-2-amine
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
LH3
LH3
Name:methyl 4-(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H- thieno[3,4-d]imidazolidin-4-yl]pentanehydrazido}-3- [4-(methoxycarbonyl)phenyl]phenyl)benzoate
Formula:C32 H34 N4 O6 S
SMILES:O=C1NC2C(SCC2N1)CCCCC(=O)NNc5c(c3ccc(C(=O)OC)cc3)cccc5c4ccc(C(=O)OC)cc4
InChi:InChI=1S/C32H34N4O6S/c1-41-30(38)21-14-10-19(11-15-21)23-6-5-7-24(20-12-16-22(17-13-20)31(39)42-2)28(23)36-35-27(37)9-4-3-8-26-29-25(18-43-26)33-32(40)34-29/h5-7,10-17,25-26,29,36H,3-4,8-9,18H2,1-2H3,(H,35,37)(H2,33,34,40)/t25-,26-,29-/m0/s1
Definition date:2014-02-06
Last modified:2014-08-01
Release date:2014-08-06
Identifier:dimethyl 2'-(2-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}hydrazinyl)-1,1':3',1''-terphenyl-4,4''-dicarboxylate
LH4
LH4
Name:5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4- d]imidazolidin-4-yl]-N'-{2,6-bis[4-(morpholine-4- sulfonyl)phenyl]phenyl}pentanehydrazide
Formula:C36 H44 N6 O8 S3
SMILES:O=C1NC2C(SCC2N1)CCCCC(=O)NNc7c(c3ccc(cc3)S(=O)(=O)N4CCOCC4)cccc7c5ccc(cc5)S(=O)(=O)N6CCOCC6
InChi:InChI=1S/C36H44N6O8S3/c43-33(7-2-1-6-32-35-31(24-51-32)37-36(44)38-35)39-40-34-29(25-8-12-27(13-9-25)52(45,46)41-16-20-49-21-17-41)4-3-5-30(34)26-10-14-28(15-11-26)53(47,48)42-18-22-50-23-19-42/h3-5,8-15,31-32,35,40H,1-2,6-7,16-24H2,(H,39,43)(H2,37,38,44)/t31-,32-,35-/m0/s1
Definition date:2014-02-06
Last modified:2014-08-01
Release date:2014-08-06
Identifier:N'-[4,4''-bis(morpholin-4-ylsulfonyl)-1,1':3',1''-terphenyl-2'-yl]-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanehydrazide
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
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
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
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
N09
N09
Name:N-(4-chloro-3-methoxyphenyl)-2-(4-oxochromeno[4,3-c]pyrazol-1(4H)-yl)acetamide
Formula:C19 H14 Cl N3 O4
SMILES:Clc1ccc(cc1OC)NC(=O)Cn4ncc2c4c3c(OC2=O)cccc3
InChi:InChI=1S/C19H14ClN3O4/c1-26-16-8-11(6-7-14(16)20)22-17(24)10-23-18-12-4-2-3-5-15(12)27-19(25)13(18)9-21-23/h2-9H,10H2,1H3,(H,22,24)
Definition date:2014-06-04
Last modified:2014-08-01
Release date:2014-08-06
Identifier:N-(4-chloro-3-methoxyphenyl)-2-(4-oxochromeno[4,3-c]pyrazol-1(4H)-yl)acetamide
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
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
2Y9
2Y9
Name:(3S,4R,5R)-N-cyclopropyl-N'-[(2R)-1-ethoxy-4-methylpentan-2-yl]-4-hydroxy-N-[5-(propan-2-yl)pyridin-2-yl]piperidine-3,5-dicarboxamide
Formula:C26 H42 N4 O4
SMILES:O=C(N(c1ncc(cc1)C(C)C)C2CC2)C3C(O)C(C(=O)NC(CC(C)C)COCC)CNC3
InChi:InChI=1S/C26H42N4O4/c1-6-34-15-19(11-16(2)3)29-25(32)21-13-27-14-22(24(21)31)26(33)30(20-8-9-20)23-10-7-18(12-28-23)17(4)5/h7,10,12,16-17,19-22,24,27,31H,6,8-9,11,13-15H2,1-5H3,(H,29,32)/t19-,21-,22+,24-/m1/s1
Definition date:2014-04-11
Last modified:2014-08-01
Release date:2014-08-06
Identifier:(3S,4R,5R)-N-cyclopropyl-N'-[(2R)-1-ethoxy-4-methylpentan-2-yl]-4-hydroxy-N-[5-(propan-2-yl)pyridin-2-yl]piperidine-3,5-dicarboxamide
2YN
2YN
Name:(1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphate)]
Formula:C6 H20 O30 P8
SMILES:O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(OP(=O)(O)O)O
InChi:InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4-,5+,6-/m0/s1
Definition date:2014-04-17
Last modified:2014-08-01
Release date:2014-08-06
Identifier:(1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphate)]
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
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
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)
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

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