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9MU
9MU
Name:(R)-N-((S)-1-CARBAMIMIDOYL-PIPERIDIN-3-YLMETHYL)-2-(NAPHTHALENE-2-SULFONYLAMINO)-3-PHENYL-PROPIONAMIDE
Formula:C26 H31 N5 O3 S
SMILES:O=S(=O)(c2cc1ccccc1cc2)NC(C(=O)NCC3CCCN(C(=[N@H])N)C3)Cc4ccccc4
InChi:InChI=1S/C26H31N5O3S/c27-26(28)31-14-6-9-20(18-31)17-29-25(32)24(15-19-7-2-1-3-8-19)30-35(33,34)23-13-12-21-10-4-5-11-22(21)16-23/h1-5,7-8,10-13,16,20,24,30H,6,9,14-15,17-18H2,(H3,27,28)(H,29,32)/t20-,24+/m0/s1
Definition date:2012-06-22
Last modified:2014-09-05
Identifier:N-{[(3S)-1-carbamimidoylpiperidin-3-yl]methyl}-Nalpha-(naphthalen-2-ylsulfonyl)-D-phenylalaninamide
LOZ
LOZ
Name:5-[[(1S,2R)-2-(4-azanylbutanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid
Formula:C22 H24 N2 O5
SMILES:O=C(NC2Cc1ccccc1C2Cc3ccc4OCOc4c3C(=O)O)CCCN
InChi:InChI=1S/C22H24N2O5/c23-9-3-6-19(25)24-17-11-13-4-1-2-5-15(13)16(17)10-14-7-8-18-21(29-12-28-18)20(14)22(26)27/h1-2,4-5,7-8,16-17H,3,6,9-12,23H2,(H,24,25)(H,26,27)/t16-,17+/m0/s1
Definition date:2013-11-25
Last modified:2014-09-05
Release date:2013-12-04
Identifier:5-({(1S,2R)-2-[(4-aminobutanoyl)amino]-2,3-dihydro-1H-inden-1-yl}methyl)-1,3-benzodioxole-4-carboxylic acid
9NS
9NS
Name:(2S)-6-[[[2-(furan-2-ylmethylcarbamoyl)phenyl]methyl-prop-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Formula:C29 H30 N2 O8
SMILES:O=C(NCc1occc1)c2ccccc2CN(Cc4ccc3OC(CCC(=O)O)COc3c4C(=O)O)C/C=C
InChi:InChI=1S/C29H30N2O8/c1-2-13-31(16-19-6-3-4-8-23(19)28(34)30-15-21-7-5-14-37-21)17-20-9-11-24-27(26(20)29(35)36)38-18-22(39-24)10-12-25(32)33/h2-9,11,14,22H,1,10,12-13,15-18H2,(H,30,34)(H,32,33)(H,35,36)/t22-/m0/s1
Definition date:2013-11-11
Last modified:2014-09-05
Release date:2013-11-20
Identifier:(2S)-2-(2-carboxyethyl)-6-{[{2-[(furan-2-ylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
LR1
LR1
Name:(1R,2S,3S,4R,5R)-4-[(4-bromophenyl)methylamino]-5-(hydroxymethyl)cyclopentane-1,2,3-triol
Formula:C13 H18 Br N O4
SMILES:Brc1ccc(cc1)CNC2C(C(O)C(O)C2O)CO
InChi:InChI=1S/C13H18BrNO4/c14-8-3-1-7(2-4-8)5-15-10-9(6-16)11(17)13(19)12(10)18/h1-4,9-13,15-19H,5-6H2/t9-,10+,11+,12-,13-/m0/s1
Definition date:2013-01-17
Last modified:2014-09-05
Release date:2014-02-05
Identifier:(1R,2S,3S,4R,5R)-4-[(4-bromobenzyl)amino]-5-(hydroxymethyl)cyclopentane-1,2,3-triol
LTI
LTI
Name:(5Z)-5-(carbamoylimino)-3-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylsulfanyl]-2,5-dihydroisothiazole-4-carboxamide
Formula:C16 H18 N4 O2 S2
SMILES:O=C(/N=C3SNC(SC2c1ccccc1CCCC2)=C3C(=O)N)N
InChi:InChI=1S/C16H18N4O2S2/c17-13(21)12-14(19-16(18)22)24-20-15(12)23-11-8-4-2-6-9-5-1-3-7-10(9)11/h1,3,5,7,11,20H,2,4,6,8H2,(H2,17,21)(H2,18,22)/b19-14-/t11-/m1/s1
Definition date:2012-05-03
Last modified:2014-09-05
Identifier:(5Z)-5-(carbamoylimino)-3-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylsulfanyl]-2,5-dihydro-1,2-thiazole-4-carboxamide
9TH
9TH
Name:pentamethylcyclopentadienyl iridium [N-benzensulfonamide-(2-pyridylmethyl-4-benzensulfonamide)amin] chloride
Formula:C28 H31 Cl Ir N3 O4 S2
SMILES:O=S(=O)(N)c1ccc(cc1)c2cc3n(cc2)[Ir+3]9876([Cl-])([N-](C3)S(=O)(=O)c4ccccc4)c5(c9(c8(c7(C)[C-]56C)C)C)C
InChi:InChI=1S/C18H16N3O4S2.C10H15.ClH.Ir/c19-26(22,23)17-8-6-14(7-9-17)15-10-11-20-16(12-15)13-21-27(24,25)18-4-2-1-3-5-18
Definition date:2013-02-27
Last modified:2014-09-05
Release date:2013-10-30
Identifier:chloro[(1,2,3,4,5-eta)-1,2,3,4,5-pentamethylcyclopentadienylato][4-(2-{[(phenylsulfonyl)amino-kappaN]methyl}pyridin-4-yl-kappaN)benzenesulfonamidato]iridium
LVJ
LVJ
Name:2-[[2,6-bis(chloranyl)-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]amino]-1-methyl-6-(2-methyl-2-oxidanyl-propoxy)-N-[2,2,2-tris(fluoranyl)ethyl]benzimidazole-5-carboxamide
Formula:C27 H32 Cl2 F3 N5 O4
SMILES:FC(F)(F)CNC(=O)c2cc3nc(Nc1c(Cl)c(ccc1Cl)CNC(=O)C(C)(C)C)n(c3cc2OCC(O)(C)C)C
InChi:InChI=1S/C27H32Cl2F3N5O4/c1-25(2,3)23(39)33-11-14-7-8-16(28)21(20(14)29)36-24-35-17-9-15(22(38)34-12-27(30,31)32)19(10-18(17)37(24)6)41-13-26(4,5)40/h7-10,40H,11-13H2,1-6H3,(H,33,39)(H,34,38)(H,35,36)
Definition date:2013-05-27
Last modified:2014-09-05
Release date:2014-04-16
Identifier:2-[(2,6-dichloro-3-{[(2,2-dimethylpropanoyl)amino]methyl}phenyl)amino]-6-(2-hydroxy-2-methylpropoxy)-1-methyl-N-(2,2,2-trifluoroethyl)-1H-benzimidazole-5-carboxamide
9UN
9UN
Name:5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-(1-methylpiperidin-4-yl)-1,2-oxazole-3-carboxamide
Formula:C22 H22 N4 O7
SMILES:O=C(c3noc(c2c(Oc1ccc([N+]([O-])=O)cc1)cc(O)cc2O)c3)NC4CCN(C)CC4
InChi:InChI=1S/C22H22N4O7/c1-25-8-6-13(7-9-25)23-22(29)17-12-20(33-24-17)21-18(28)10-15(27)11-19(21)32-16-4-2-14(3-5-16)26(30)31/h2-5,10-13,27-28H,6-9H2,1H3,(H,23,29)
Definition date:2012-08-21
Last modified:2014-09-05
Release date:2013-05-29
Identifier:5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-(1-methylpiperidin-4-yl)-1,2-oxazole-3-carboxamide
LVY
LVY
Name:S-Lenalidomide
Formula:C13 H13 N3 O3
SMILES:O=C1NC(=O)CCC1N3C(=O)c2cccc(c2C3)N
InChi:InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)/t10-/m0/s1
Definition date:2013-12-05
Last modified:2014-09-05
Release date:2014-07-16
Identifier:(3S)-3-(4-amino-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione
2P7
2P7
Name:[3,4-BIS(FLUORANYL)-2-[(2-FLUORANYL-4-IODANYL-PHENYL)AMINO]PHENYL]-(3-OXIDANYLAZETIDIN-1-YL)METHANONE
Formula:C16 H12 F3 I N2 O2
SMILES:O=C(c2c(Nc1ccc(I)cc1F)c(F)c(F)cc2)N3CC(O)C3
InChi:InChI=1S/C16H12F3IN2O2/c17-11-3-2-10(16(24)22-6-9(23)7-22)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23H,6-7H2
Definition date:2012-03-16
Last modified:2014-09-05
Release date:2012-12-14
Identifier:{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}(3-hydroxyazetidin-1-yl)methanone
2SS
2SS
Name:(2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-prop-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Formula:C29 H34 N2 O7
SMILES:O=C(NCC1CCC1)c2ccccc2CN(C/C=C)Cc4ccc3OC(COc3c4C(=O)O)CCC(=O)O
InChi:InChI=1S/C29H34N2O7/c1-2-14-31(16-20-8-3-4-9-23(20)28(34)30-15-19-6-5-7-19)17-21-10-12-24-27(26(21)29(35)36)37-18-22(38-24)11-13-25(32)33/h2-4,8-10,12,19,22H,1,5-7,11,13-18H2,(H,30,34)(H,32,33)(H,35,36)/t22-/m0/s1
Definition date:2013-11-11
Last modified:2014-09-05
Release date:2013-11-20
Identifier:(2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclobutylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
2U9
2U9
Name:N-[(3S)-1,1-dioxidotetrahydrothiophen-3-yl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
Formula:C16 H18 N2 O4 S2
SMILES:O=S3(=O)CCC(NC(=O)c1nc(sc1)COc2ccc(cc2)C)C3
InChi:InChI=1S/C16H18N2O4S2/c1-11-2-4-13(5-3-11)22-8-15-18-14(9-23-15)16(19)17-12-6-7-24(20,21)10-12/h2-5,9,12H,6-8,10H2,1H3,(H,17,19)/t12-/m0/s1
Definition date:2014-05-06
Last modified:2014-09-05
Release date:2014-06-25
Identifier:N-[(3S)-1,1-dioxidotetrahydrothiophen-3-yl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
2UB
2UB
Name:(Z)-3-(4-chlorophenyl)-2-mercaptoacrylic acid
Formula:C9 H7 Cl O2 S
SMILES:Clc1ccc(C=C(S)C(=O)O)cc1
InChi:InChI=1S/C9H7ClO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-5,13H,(H,11,12)/b8-5+
Definition date:2014-05-07
Last modified:2014-09-05
Release date:2014-08-13
Identifier:(2E)-3-(4-chlorophenyl)-2-sulfanylprop-2-enoic acid
2UD
2UD
Name:3-(5-bromo-1H-indol-3-yl)-2-thioxopropanoic acid
Formula:C11 H8 Br N O2 S
SMILES:O=C(O)C(=S)Cc2c1cc(Br)ccc1nc2
InChi:InChI=1S/C11H8BrNO2S/c12-7-1-2-9-8(4-7)6(5-13-9)3-10(16)11(14)15/h1-2,4-5,13H,3H2,(H,14,15)
Definition date:2014-05-07
Last modified:2014-09-05
Release date:2014-08-13
Identifier:3-(5-bromo-1H-indol-3-yl)-2-thioxopropanoic acid
2UF
2UF
Name:L-gulonate
Formula:C6 H12 O7
SMILES:O=C(O)C(O)C(O)C(O)C(O)CO
InChi:InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m0/s1
Definition date:2014-05-07
Last modified:2014-09-05
Release date:2014-05-14
Identifier:L-gulonic acid
2UH
2UH
Name:N-[3-(propanoylamino)propyl]guanosine 5'-(trihydrogen diphosphate)
Formula:C16 H26 N6 O12 P2
SMILES:O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(NCCCNC(=O)CC)NC1=O)C(O)C3O
InChi:InChI=1S/C16H26N6O12P2/c1-2-9(23)17-4-3-5-18-16-20-13-10(14(26)21-16)19-7-22(13)15-12(25)11(24)8(33-15)6-32-36(30,31)34-35(27,28)29/h7-8,11-12,15,24-25H,2-6H2,1H3,(H,17,23)(H,30,31)(H2,27,28,29)(H2,18,20,21,26)/t8-,11-,12-,15-/m1/s1
Definition date:2014-05-08
Last modified:2014-09-05
Release date:2014-05-28
Identifier:N-[3-(propanoylamino)propyl]guanosine 5'-(trihydrogen diphosphate)
2UJ
2UJ
Name:N-[3-(propanoylamino)propyl]guanosine 5'-(tetrahydrogen triphosphate)
Formula:C16 H27 N6 O15 P3
SMILES:O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n1cnc2c1NC(=NC2=O)NCCCNC(=O)CC)C(O)C3O
InChi:InChI=1S/C16H27N6O15P3/c1-2-9(23)17-4-3-5-18-16-20-13-10(14(26)21-16)19-7-22(13)15-12(25)11(24)8(35-15)6-34-39(30,31)37-40(32,33)36-38(27,28)29/h7-8,11-12,15,24-25H,2-6H2,1H3,(H,17,23)(H,30,31)(H,32,33)(H2,27,28,29)(H2,18,20,21,26)/t8-,11-,12-,15-/m1/s1
Definition date:2014-05-08
Last modified:2014-09-05
Release date:2014-05-28
Identifier:N-[3-(propanoylamino)propyl]guanosine 5'-(tetrahydrogen triphosphate)
2UK
2UK
Name:5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-N-[3-(propanoylamino)propyl]guanosine
Formula:C16 H28 N7 O14 P3
SMILES:O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n1cnc2c1NC(=NC2=O)NCCCNC(=O)CC)C(O)C3O
InChi:InChI=1S/C16H28N7O14P3/c1-2-9(24)17-4-3-5-18-16-20-13-10(14(27)21-16)19-7-23(13)15-12(26)11(25)8(36-15)6-35-40(33,34)37-39(31,32)22-38(28,29)30/h7-8,11-12,15,25-26H,2-6H2,1H3,(H,17,24)(H,33,34)(H2,18,20,21,27)(H4,22,28,29,30,31,32)/t8-,11-,12-,15-/m1/s1
Definition date:2014-05-08
Last modified:2014-09-05
Release date:2014-05-28
Identifier:5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-N-[3-(propanoylamino)propyl]guanosine
2UQ
2UQ
Name:N-benzyl-2-[(Z)-iminomethyl]pyrimidine-5-carboxamide
Formula:C13 H12 N4 O
SMILES:O=C(c1cnc(nc1)C=[N@H])NCc2ccccc2
InChi:InChI=1S/C13H12N4O/c14-6-12-15-8-11(9-16-12)13(18)17-7-10-4-2-1-3-5-10/h1-6,8-9,14H,7H2,(H,17,18)/b14-6+
Definition date:2014-05-08
Last modified:2014-09-05
Release date:2014-09-10
Identifier:N-benzyl-2-[(E)-iminomethyl]pyrimidine-5-carboxamide
M3K
M3K
Name:2-([3R-3,4-dihydroxybutyl]oxy)-4-fluoro-6-[(2-fluoro-4-iodophenyl)amino]benzamide
Formula:C17 H17 F2 I N2 O4
SMILES:Ic1ccc(c(F)c1)Nc2cc(F)cc(OCCC(O)CO)c2C(=O)N
InChi:InChI=1S/C17H17F2IN2O4/c18-9-5-14(22-13-2-1-10(20)7-12(13)19)16(17(21)25)15(6-9)26-4-3-11(24)8-23/h1-2,5-7,11,22-24H,3-4,8H2,(H2,21,25)/t11-/m1/s1
Definition date:2012-04-24
Last modified:2014-09-05
Release date:2013-03-06
Identifier:2-{[(3R)-3,4-dihydroxybutyl]oxy}-4-fluoro-6-[(2-fluoro-4-iodophenyl)amino]benzamide
2W1
2W1
Name:1H-benzimidazol-2-yl(4-{[3-(tetrahydro-2H-pyran-4-yl)pyridin-2-yl]oxy}phenyl)methanone
Formula:C24 H21 N3 O3
SMILES:O=C(c2nc1ccccc1n2)c5ccc(Oc3ncccc3C4CCOCC4)cc5
InChi:InChI=1S/C24H21N3O3/c28-22(23-26-20-5-1-2-6-21(20)27-23)17-7-9-18(10-8-17)30-24-19(4-3-13-25-24)16-11-14-29-15-12-16/h1-10,13,16H,11-12,14-15H2,(H,26,27)
Definition date:2014-05-09
Last modified:2014-09-05
Release date:2014-08-06
Identifier:1H-benzimidazol-2-yl(4-{[3-(tetrahydro-2H-pyran-4-yl)pyridin-2-yl]oxy}phenyl)methanone
2W4
2W4
Name:4-[4-(1-benzofuran-5-yl)phenyl]-5-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
Formula:C25 H24 N4 O3
SMILES:O=C(N1CCC(C1)CC2=NNC(=O)N2c5ccc(c4cc3c(occ3)cc4)cc5)C6CC6
InChi:InChI=1S/C25H24N4O3/c30-24(18-1-2-18)28-11-9-16(15-28)13-23-26-27-25(31)29(23)21-6-3-17(4-7-21)19-5-8-22-20(14-19)10-12-32-22/h3-8,10,12,14,16,18H,1-2,9,11,13,15H2,(H,27,31)/t16-/m0/s1
Definition date:2014-05-09
Last modified:2014-09-05
Release date:2014-07-23
Identifier:4-[4-(1-benzofuran-5-yl)phenyl]-5-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
M46
M46
Name:7-[2-[3-(3-fluorophenyl)propylamino]ethyl]quinolin-2-amine
Formula:C20 H22 F N3
SMILES:Fc1cccc(c1)CCCNCCc2cc3nc(ccc3cc2)N
InChi:InChI=1S/C20H22FN3/c21-18-5-1-3-15(13-18)4-2-11-23-12-10-16-6-7-17-8-9-20(22)24-19(17)14-16/h1,3,5-9,13-14,23H,2,4,10-12H2,(H2,22,24)
Definition date:2013-10-08
Last modified:2014-09-05
Release date:2014-02-19
Identifier:7-(2-{[3-(3-fluorophenyl)propyl]amino}ethyl)quinolin-2-amine
M48
M48
Name:7-[2-[2-(3-fluorophenyl)ethylamino]ethyl]quinolin-2-amine
Formula:C19 H20 F N3
SMILES:Fc1cccc(c1)CCNCCc2cc3nc(ccc3cc2)N
InChi:InChI=1S/C19H20FN3/c20-17-3-1-2-14(12-17)8-10-22-11-9-15-4-5-16-6-7-19(21)23-18(16)13-15/h1-7,12-13,22H,8-11H2,(H2,21,23)
Definition date:2013-11-05
Last modified:2014-09-05
Release date:2014-02-19
Identifier:7-(2-{[2-(3-fluorophenyl)ethyl]amino}ethyl)quinolin-2-amine
M4Z
M4Z
Name:(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(ethylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide
Formula:C24 H36 N6 O3
SMILES:O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NCC(=O)NCC)C2CCCCC2)CC3
InChi:InChI=1S/C24H36N6O3/c1-2-27-20(31)15-28-21(17-6-4-3-5-7-17)24(33)30-13-12-19(30)23(32)29-14-16-8-10-18(11-9-16)22(25)26/h8-11,17,19,21,28H,2-7,12-15H2,1H3,(H3,25,26)(H,27,31)(H,29,32)/t19-,21+/m0/s1
Definition date:2012-09-14
Last modified:2014-09-05
Release date:2013-01-11
Identifier:(2S)-N-(4-carbamimidoylbenzyl)-1-[(2R)-2-cyclohexyl-2-{[2-(ethylamino)-2-oxoethyl]amino}acetyl]azetidine-2-carboxamide

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