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L59
L59
Name:N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(phenylethynyl)benzamide
Formula:C19 H18 N2 O4
SMILES:O=C(NC(C(=O)NO)C(O)C)c2ccc(C#Cc1ccccc1)cc2
InChi:InChI=1S/C19H18N2O4/c1-13(22)17(19(24)21-25)20-18(23)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-13,17,22,25H,1H3,(H,20,23)(H,21,24)/t13-,17+/m1/s1
Definition date:2012-07-13
Last modified:2013-05-10
Release date:2013-05-15
Identifier:N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(phenylethynyl)benzamide
L63
L63
Name:N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]biphenyl-4-carboxamide
Formula:C17 H18 N2 O4
SMILES:O=C(NC(C(=O)NO)C(O)C)c2ccc(c1ccccc1)cc2
InChi:InChI=1S/C17H18N2O4/c1-11(20)15(17(22)19-23)18-16(21)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-11,15,20,23H,1H3,(H,18,21)(H,19,22)/t11-,15+/m1/s1
Definition date:2012-07-13
Last modified:2013-05-10
Release date:2013-05-15
Identifier:N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]biphenyl-4-carboxamide
1OA
1OA
Name:N-(4-fluorophenyl)-7-hydroxy-5-(piperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:C18 H18 F N5 O2
SMILES:Fc1ccc(cc1)NC(=O)c2c3nc(cc(O)n3nc2)C4CCNCC4
InChi:InChI=1S/C18H18FN5O2/c19-12-1-3-13(4-2-12)22-18(26)14-10-21-24-16(25)9-15(23-17(14)24)11-5-7-20-8-6-11/h1-4,9-11,20,25H,5-8H2,(H,22,26)
Definition date:2013-04-09
Last modified:2013-05-10
Release date:2013-05-15
Identifier:N-(4-fluorophenyl)-7-hydroxy-5-(piperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
1OB
1OB
Name:5-(4-cyanobenzyl)-N-(4-fluorophenyl)-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:C21 H14 F N5 O2
SMILES:Fc1ccc(cc1)NC(=O)c2c3nc(cc(O)n3nc2)Cc4ccc(C#N)cc4
InChi:InChI=1S/C21H14FN5O2/c22-15-5-7-16(8-6-15)26-21(29)18-12-24-27-19(28)10-17(25-20(18)27)9-13-1-3-14(11-23)4-2-13/h1-8,10,12,28H,9H2,(H,26,29)
Definition date:2013-04-09
Last modified:2013-05-10
Release date:2013-05-15
Identifier:5-(4-cyanobenzyl)-N-(4-fluorophenyl)-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxamide
1OC
1OC
Name:N-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-({[(3R,4R)-3-fluoropiperidin-4-yl]methyl}amino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:C26 H24 F2 N8 O
SMILES:Fc1ccccc1c2cc3c(nc2)ncc3NC(=O)c4c5nc(ccn5nc4)NCC6CCNCC6F
InChi:InChI=1S/C26H24F2N8O/c27-20-4-2-1-3-17(20)16-9-18-22(14-32-24(18)31-11-16)34-26(37)19-12-33-36-8-6-23(35-25(19)36)30-10-15-5-7-29-13-21(15)28/h1-4,6,8-9,11-12,14-15,21,29H,5,7,10,13H2,(H,30,35)(H,31,32)(H,34,37)/t15-,21+/m1/s1
Definition date:2013-04-09
Last modified:2013-05-10
Release date:2013-05-15
Identifier:N-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-({[(3R,4R)-3-fluoropiperidin-4-yl]methyl}amino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
1QA
1QA
Name:(2S)-({[2-(5-cyano-3-hydroxypyridin-2-yl)-1,3-thiazol-4-yl]acetyl}amino)(phenyl)ethanoic acid
Formula:C19 H14 N4 O4 S
SMILES:O=C(O)C(c1ccccc1)NC(=O)Cc2nc(sc2)c3ncc(C#N)cc3O
InChi:InChI=1S/C19H14N4O4S/c20-8-11-6-14(24)17(21-9-11)18-22-13(10-28-18)7-15(25)23-16(19(26)27)12-4-2-1-3-5-12/h1-6,9-10,16,24H,7H2,(H,23,25)(H,26,27)/t16-/m0/s1
Definition date:2013-04-25
Last modified:2013-05-10
Release date:2013-05-15
Identifier:(2S)-({[2-(5-cyano-3-hydroxypyridin-2-yl)-1,3-thiazol-4-yl]acetyl}amino)(phenyl)ethanoic acid
3ZZ
3ZZ
Name:PROTOPORPHYRIN IX CONTAINING INDIUM
Formula:C34 H32 In N4 O4
SMILES:CC1=C(CCC(O)=O)C2=Cc3n4[In]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
InChi:InChI=1S/C34H34N4O4.In/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
Definition date:2012-06-08
Last modified:2013-05-10
Release date:2013-05-15
6KJ
6KJ
Name:(5E)-5-[(N-tert-butoxycarbamimidoyl)imino]-L-norvaline
Formula:C10 H20 N4 O3
SMILES:O=C(O)C(N)CC/C=N/C(=[N@H])NOC(C)(C)C
InChi:InChI=1S/C10H20N4O3/c1-10(2,3)17-14-9(12)13-6-4-5-7(11)8(15)16/h6-7H,4-5,11H2,1-3H3,(H2,12,14)(H,15,16)/b13-6+/t7-/m0/s1
Definition date:2012-09-04
Last modified:2013-05-10
Release date:2013-05-15
Identifier:(5E)-5-[(N-tert-butoxycarbamimidoyl)imino]-L-norvaline
3KJ
3KJ
Name:N~5~-(N-hydroxy-N-methylcarbamimidoyl)-L-ornithine
Formula:C7 H16 N4 O3
SMILES:O=C(O)C(N)CCCNC(=[N@H])N(O)C
InChi:InChI=1S/C7H16N4O3/c1-11(14)7(9)10-4-2-3-5(8)6(12)13/h5,14H,2-4,8H2,1H3,(H2,9,10)(H,12,13)/t5-/m0/s1
Definition date:2012-07-13
Last modified:2013-05-10
Release date:2013-05-15
Identifier:N~5~-(N-hydroxy-N-methylcarbamimidoyl)-L-ornithine
SS8
SS8
Name:3-PHENETHYL-4H-FURO[3,2-B]PYRROLE-5-CARBOXYLIC ACID
Formula:C15 H11 N O3
SMILES:O=C(O)c3cc2occ(C=C/c1ccccc1)c2n3
InChi:InChI=1S/C15H11NO3/c17-15(18)12-8-13-14(16-12)11(9-19-13)7-6-10-4-2-1-3-5-10/h1-9,16H,(H,17,18)/b7-6-
Definition date:2013-02-15
Last modified:2013-05-10
Release date:2013-05-15
Identifier:3-[(Z)-2-phenylethenyl]-4H-furo[3,2-b]pyrrole-5-carboxylic acid
FJ1
FJ1
Name:6,6-dimethyl-3-(trifluoromethyl)-1,5,6,7-tetrahydro-4H-indazol-4-one
Formula:C10 H11 F3 N2 O
SMILES:FC(F)(F)c2nnc1c2C(=O)CC(C1)(C)C
InChi:InChI=1S/C10H11F3N2O/c1-9(2)3-5-7(6(16)4-9)8(15-14-5)10(11,12)13/h3-4H2,1-2H3,(H,14,15)
Definition date:2012-11-15
Last modified:2013-05-10
Release date:2013-05-15
Identifier:6,6-dimethyl-3-(trifluoromethyl)-1,5,6,7-tetrahydro-4H-indazol-4-one
2KJ
2KJ
Name:N~5~-(N-ethoxycarbamimidoyl)-L-ornithine
Formula:C8 H18 N4 O3
SMILES:O=C(O)C(N)CCCNC(=[N@H])NOCC
InChi:InChI=1S/C8H18N4O3/c1-2-15-12-8(10)11-5-3-4-6(9)7(13)14/h6H,2-5,9H2,1H3,(H,13,14)(H3,10,11,12)/t6-/m0/s1
Definition date:2012-07-13
Last modified:2013-05-10
Release date:2013-05-15
Identifier:N~5~-(N-ethoxycarbamimidoyl)-L-ornithine
5KJ
5KJ
Name:N~5~-(N-hydroxycarbamimidoyl)-N~5~-methyl-L-ornithine
Formula:C7 H16 N4 O3
SMILES:O=C(O)C(N)CCCN(C(=[N@H])NO)C
InChi:InChI=1S/C7H16N4O3/c1-11(7(9)10-14)4-2-3-5(8)6(12)13/h5,14H,2-4,8H2,1H3,(H2,9,10)(H,12,13)/t5-/m0/s1
Definition date:2012-07-13
Last modified:2013-05-10
Release date:2013-05-15
Identifier:N~5~-(N-hydroxycarbamimidoyl)-N~5~-methyl-L-ornithine
4KJ
4KJ
Name:(5E)-5-[(N-methoxy-N-methylcarbamimidoyl)imino]-L-norvaline
Formula:C8 H16 N4 O3
SMILES:O=C(O)C(N)CC/C=N/C(=[N@H])N(OC)C
InChi:InChI=1S/C8H16N4O3/c1-12(15-2)8(10)11-5-3-4-6(9)7(13)14/h5-6,10H,3-4,9H2,1-2H3,(H,13,14)/b10-8-,11-5+/t6-/m0/s1
Definition date:2012-07-13
Last modified:2013-05-10
Release date:2013-05-15
Identifier:(5E)-5-[(N-methoxy-N-methylcarbamimidoyl)imino]-L-norvaline
1KJ
1KJ
Name:N~5~-(N-methoxycarbamimidoyl)-L-ornithine
Formula:C7 H16 N4 O3
SMILES:O=C(O)C(N)CCCNC(=[N@H])NOC
InChi:InChI=1S/C7H16N4O3/c1-14-11-7(9)10-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1
Definition date:2012-07-13
Last modified:2013-05-10
Release date:2013-05-15
Identifier:N~5~-(N-methoxycarbamimidoyl)-L-ornithine
HHE
HHE
Name:(2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-[(1R,2S,3S,5S,7S)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]hexanamide
Formula:C30 H45 Cl N4 O4
SMILES:O=C(NC3C2CC1CC3CC(O)(C1)C2)C(CC)CC(O)C(N)CN4C(CN(C(=O)C4)c5ccccc5Cl)(C)C
InChi:InChI=1S/C30H45ClN4O4/c1-4-19(28(38)33-27-20-9-18-10-21(27)14-30(39,12-18)13-20)11-25(36)23(32)15-34-16-26(37)35(17-29(34,2)3)24-8-6-5-7-22(24)31/h5-8,18-21,23,25,27,36,39H,4,9-17,32H2,1-3H3,(H,33,38)/t18-,19-,20-,21+,23+,25+,27-,30-/m1/s1
Definition date:2012-07-10
Last modified:2013-05-10
Release date:2013-05-15
Identifier:(2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-[(1R,2S,3S,5S,7S)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]hexanamide (non-preferred name)
IQK
IQK
Name:N,N'-naphthalene-1,4-diylbis(4-methoxybenzenesulfonamide)
Formula:C24 H22 N2 O6 S2
SMILES:O=S(=O)(Nc3c1ccccc1c(NS(=O)(=O)c2ccc(OC)cc2)cc3)c4ccc(OC)cc4
InChi:InChI=1S/C24H22N2O6S2/c1-31-17-7-11-19(12-8-17)33(27,28)25-23-15-16-24(22-6-4-3-5-21(22)23)26-34(29,30)20-13-9-18(32-2)10-14-20/h3-16,25-26H,1-2H3
Definition date:2013-01-15
Last modified:2013-05-10
Release date:2013-05-15
Identifier:N,N'-naphthalene-1,4-diylbis(4-methoxybenzenesulfonamide)
IXG
IXG
Name:N~6~-methyl-N~6~-phenylpyrido[2,3-d]pyrimidine-2,4,6-triamine
Formula:C14 H14 N6
SMILES:n1cc(cc2c1nc(nc2N)N)N(c3ccccc3)C
InChi:InChI=1S/C14H14N6/c1-20(9-5-3-2-4-6-9)10-7-11-12(15)18-14(16)19-13(11)17-8-10/h2-8H,1H3,(H4,15,16,17,18,19)
Definition date:2013-02-08
Last modified:2013-05-10
Release date:2013-05-15
Identifier:N~6~-methyl-N~6~-phenylpyrido[2,3-d]pyrimidine-2,4,6-triamine
GUD
GUD
Name:GLUCOSE-URIDINE-C1,5'-DIPHOSPHATE
Formula:C15 H24 N2 O17 P2
SMILES:O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(O)C(O)C3O)CO)O)O
InChi:InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
Definition date:1999-07-08
Last modified:2013-05-07
Identifier:[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)
1QR
1QR
Name:N-[4-(piperidin-1-ylsulfonyl)benzyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
Formula:C20 H22 N4 O3 S
SMILES:O=S(=O)(c1ccc(cc1)CNC(=O)c3cc2cnccc2n3)N4CCCCC4
InChi:InChI=1S/C20H22N4O3S/c25-20(19-12-16-14-21-9-8-18(16)23-19)22-13-15-4-6-17(7-5-15)28(26,27)24-10-2-1-3-11-24/h4-9,12,14,23H,1-3,10-11,13H2,(H,22,25)
Definition date:2013-04-29
Last modified:2013-05-03
Release date:2013-05-08
Identifier:N-[4-(piperidin-1-ylsulfonyl)benzyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
1QS
1QS
Name:N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}imidazo[1,2-a]pyridine-6-carboxamide
Formula:C21 H15 F2 N3 O3 S
SMILES:Fc1cc(cc(F)c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3ccc4nccn4c3
InChi:InChI=1S/C21H15F2N3O3S/c22-16-9-17(23)11-19(10-16)30(28,29)18-4-1-14(2-5-18)12-25-21(27)15-3-6-20-24-7-8-26(20)13-15/h1-11,13H,12H2,(H,25,27)
Definition date:2013-04-29
Last modified:2013-05-03
Release date:2013-05-08
Identifier:N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}imidazo[1,2-a]pyridine-6-carboxamide
20K
20K
Name:2-chloro-N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N~1~,N~1~-dimethylbenzene-1,4-diamine
Formula:C17 H18 Cl N5 S
SMILES:Clc1c(N(C)C)ccc(c1)Nc3nc(c2sc(nc2C)C)ccn3
InChi:InChI=1S/C17H18ClN5S/c1-10-16(24-11(2)20-10)14-7-8-19-17(22-14)21-12-5-6-15(23(3)4)13(18)9-12/h5-9H,1-4H3,(H,19,21,22)
Definition date:2011-07-13
Last modified:2013-05-03
Release date:2013-05-08
Identifier:2-chloro-N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N~1~,N~1~-dimethylbenzene-1,4-diamine
45K
45K
Name:(8Z)-8-{[(2,2-dioxido-1,3-dihydro-2-benzothiophen-5-yl)amino]methylidene}-6,8-dihydro-7H-[1,3]thiazolo[5,4-e]indol-7-one
Formula:C18 H13 N3 O3 S2
SMILES:O=S2(=O)Cc1cc(ccc1C2)NC=C3/C(=O)Nc5c3c4scnc4cc5
InChi:InChI=1S/C18H13N3O3S2/c22-18-13(16-14(21-18)3-4-15-17(16)25-9-20-15)6-19-12-2-1-10-7-26(23,24)8-11(10)5-12/h1-6,9,19H,7-8H2,(H,21,22)/b13-6-
Definition date:2012-06-15
Last modified:2013-05-03
Release date:2013-05-08
Identifier:(8Z)-8-{[(2,2-dioxido-1,3-dihydro-2-benzothiophen-5-yl)amino]methylidene}-6,8-dihydro-7H-[1,3]thiazolo[5,4-e]indol-7-one
46K
46K
Name:N-[(4-{[(Z)-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)methyl]amino}phenyl)sulfonyl]acetamide
Formula:C18 H14 N4 O4 S2
SMILES:O=C(NS(=O)(=O)c1ccc(cc1)NC=C2/C(=O)Nc4c2c3scnc3cc4)C
InChi:InChI=1S/C18H14N4O4S2/c1-10(23)22-28(25,26)12-4-2-11(3-5-12)19-8-13-16-14(21-18(13)24)6-7-15-17(16)27-9-20-15/h2-9,19H,1H3,(H,21,24)(H,22,23)/b13-8-
Definition date:2011-07-13
Last modified:2013-05-03
Release date:2013-05-08
Identifier:N-[(4-{[(Z)-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)methyl]amino}phenyl)sulfonyl]acetamide
48K
48K
Name:N-[2-(dimethylamino)ethyl]-4-{[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]amino}benzenesulfonamide
Formula:C19 H22 N4 O3 S
SMILES:O=S(=O)(NCCN(C)C)c1ccc(cc1)N/C=C3/c2ccccc2NC3=O
InChi:InChI=1S/C19H22N4O3S/c1-23(2)12-11-21-27(25,26)15-9-7-14(8-10-15)20-13-17-16-5-3-4-6-18(16)22-19(17)24/h3-10,13,20-21H,11-12H2,1-2H3,(H,22,24)/b17-13-
Definition date:2011-07-13
Last modified:2013-05-03
Release date:2013-05-08
Identifier:N-[2-(dimethylamino)ethyl]-4-{[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]amino}benzenesulfonamide

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