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MJF
MJF
Name:[(1R)-3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]propanedioic acid
Formula:C18 H15 Cl O5
SMILES:O=C(c1ccc(Cl)cc1)CC(c2ccccc2)C(C(=O)O)C(=O)O
InChi:InChI=1S/C18H15ClO5/c19-13-8-6-12(7-9-13)15(20)10-14(11-4-2-1-3-5-11)16(17(21)22)18(23)24/h1-9,14,16H,10H2,(H,21,22)(H,23,24)/t14-/m0/s1
Definition date:2012-05-30
Last modified:2014-09-05
Release date:2012-09-28
Identifier:[(1R)-3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]propanedioic acid
79O
79O
Name:8-bromo-2-(2-chlorophenyl)[1]benzofuro[3,2-d]pyrimidin-4(3H)-one
Formula:C16 H8 Br Cl N2 O2
SMILES:Clc4ccccc4C2=Nc1c3c(oc1C(=O)N2)ccc(Br)c3
InChi:InChI=1S/C16H8BrClN2O2/c17-8-5-6-12-10(7-8)13-14(22-12)16(21)20-15(19-13)9-3-1-2-4-11(9)18/h1-7H,(H,19,20,21)
Definition date:2012-03-05
Last modified:2014-09-05
Release date:2013-01-11
Identifier:8-bromo-2-(2-chlorophenyl)[1]benzofuro[3,2-d]pyrimidin-4(3H)-one
MM9
MM9
Name:(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(dimethylamino)-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)N(C)C)C2CCCCC2)CC3
InChi:InChI=1S/C24H36N6O3/c1-29(2)20(31)15-27-21(17-6-4-3-5-7-17)24(33)30-13-12-19(30)23(32)28-14-16-8-10-18(11-9-16)22(25)26/h8-11,17,19,21,27H,3-7,12-15H2,1-2H3,(H3,25,26)(H,28,32)/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-(dimethylamino)-2-oxoethyl]amino}acetyl]azetidine-2-carboxamide
7CE
7CE
Name:N-(2-methoxyphenyl)-2-(1,3-oxazol-5-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
Formula:C17 H14 N4 O2
SMILES:n1cc(oc1)c4nc3c(cnc(Nc2ccccc2OC)c3)c4
InChi:InChI=1S/C17H14N4O2/c1-22-15-5-3-2-4-12(15)21-17-7-13-11(8-19-17)6-14(20-13)16-9-18-10-23-16/h2-10,20H,1H3,(H,19,21)
Definition date:2013-09-05
Last modified:2014-09-05
Release date:2013-12-04
Identifier:N-(2-methoxyphenyl)-2-(1,3-oxazol-5-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
7F3
7F3
Name:(1S)-4-fluoro-1-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-[2-(trifluoromethyl)pyridin-4-yl]-1H-isoindol-3-amine
Formula:C24 H14 F5 N5
SMILES:FC(F)(F)c1nccc(c1)C3(N=C(c2c(F)cccc23)N)c5ccc(F)c(c4cncnc4)c5
InChi:InChI=1S/C24H14F5N5/c25-18-5-4-14(8-16(18)13-10-31-12-32-11-13)23(15-6-7-33-20(9-15)24(27,28)29)17-2-1-3-19(26)21(17)22(30)34-23/h1-12H,(H2,30,34)/t23-/m0/s1
Definition date:2012-06-27
Last modified:2014-09-05
Release date:2012-10-12
Identifier:(1S)-4-fluoro-1-[4-fluoro-3-(pyrimidin-5-yl)phenyl]-1-[2-(trifluoromethyl)pyridin-4-yl]-1H-isoindol-3-amine
7FK
7FK
Name:15-Chloro-16,18-dihydroxy-2-methyl-3,4,7,8,9,10,11,12-octahydrobenz[c][1]azacyclohexadecine-1,13(2H,14H)-dione
Formula:C20 H26 Cl N O4
SMILES:O=C2c1c(O)cc(O)c(Cl)c1CC(=O)CCCCCCC=CCCN2C
InChi:InChI=1S/C20H26ClNO4/c1-22-11-9-7-5-3-2-4-6-8-10-14(23)12-15-18(20(22)26)16(24)13-17(25)19(15)21/h5,7,13,24-25H,2-4,6,8-12H2,1H3/b7-5+
Definition date:2013-11-08
Last modified:2014-09-05
Release date:2014-01-29
Identifier:(5E)-15-chloro-16,18-dihydroxy-2-methyl-3,4,7,8,9,10,11,12-octahydro-2-benzazacyclohexadecine-1,13(2H,14H)-dione
7I1
7I1
Name:3-methyl-N-(naphthalen-1-ylmethyl)-4-piperidin-4-yloxy-1-benzofuran-2-carboxamide
Formula:C26 H26 N2 O3
SMILES:O=C(NCc2c1ccccc1ccc2)c5oc4cccc(OC3CCNCC3)c4c5C
InChi:InChI=1S/C26H26N2O3/c1-17-24-22(30-20-12-14-27-15-13-20)10-5-11-23(24)31-25(17)26(29)28-16-19-8-4-7-18-6-2-3-9-21(18)19/h2-11,20,27H,12-16H2,1H3,(H,28,29)
Definition date:2012-07-06
Last modified:2014-09-05
Release date:2012-10-12
Identifier:3-methyl-N-(naphthalen-1-ylmethyl)-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxamide
9L9
9L9
Name:(2S)-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]phenyl]carbonylamino]pentanedioic acid
Formula:C17 H19 N7 O7
SMILES:O=C2C(NC(=O)Nc1ccc(C(=O)NC(C(=O)O)CCC(=O)O)cc1)=C(N=C(N)N2)N
InChi:InChI=1S/C17H19N7O7/c18-12-11(14(28)24-16(19)23-12)22-17(31)20-8-3-1-7(2-4-8)13(27)21-9(15(29)30)5-6-10(25)26/h1-4,9H,5-6H2,(H,21,27)(H,25,26)(H,29,30)(H2,20,22,31)(H5,18,19,23,24,28)/t9-/m0/s1
Definition date:2012-08-01
Last modified:2014-09-05
Identifier:N-(4-{[(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)carbamoyl]amino}benzoyl)-L-glutamic acid
MUX
MUX
Name:(4-methyl-2-oxidanylidene-chromen-7-yl) hydrogen sulfate
Formula:C10 H8 O6 S
SMILES:O=S(=O)(O)Oc2ccc1c(OC(=O)C=C1C)c2
InChi:InChI=1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14)
Definition date:2014-02-21
Last modified:2014-09-05
Release date:2014-03-26
Identifier:4-methyl-2-oxo-2H-chromen-7-yl hydrogen sulfate
9LO
9LO
Name:4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]benzoic acid
Formula:C12 H12 N6 O4
SMILES:O=C2C(NC(=O)Nc1ccc(C(=O)O)cc1)=C(N=C(N)N2)N
InChi:InChI=1S/C12H12N6O4/c13-8-7(9(19)18-11(14)17-8)16-12(22)15-6-3-1-5(2-4-6)10(20)21/h1-4H,(H,20,21)(H2,15,16,22)(H5,13,14,17,18,19)
Definition date:2012-08-13
Last modified:2014-09-05
Identifier:4-{[(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)carbamoyl]amino}benzoic acid
MVF
MVF
Name:(2S)-1-[(2R)-2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-cyclohexyl-ethanoyl]-N-[(4-carbamimidoylphenyl)methyl]azetidine-2-carboxamide
Formula:C22 H32 N6 O3
SMILES:O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NCC(=O)N)C2CCCCC2)CC3
InChi:InChI=1S/C22H32N6O3/c23-18(29)13-26-19(15-4-2-1-3-5-15)22(31)28-11-10-17(28)21(30)27-12-14-6-8-16(9-7-14)20(24)25/h6-9,15,17,19,26H,1-5,10-13H2,(H2,23,29)(H3,24,25)(H,27,30)/t17-,19+/m0/s1
Definition date:2012-09-14
Last modified:2014-09-05
Release date:2013-01-11
Identifier:(2S)-1-{(2R)-2-[(2-amino-2-oxoethyl)amino]-2-cyclohexylacetyl}-N-(4-carbamimidoylbenzyl)azetidine-2-carboxamide
9MQ
9MQ
Name:{Benzyl-[(S)-3-[((S)-1-carbamimidoyl-piperidin-3-ylmethyl)-carbamoyl]-2-(naphthalene-2-sulfonylamino)-propionyl]-amino}-acetic acid
Formula:C30 H36 N6 O6 S
SMILES:O=C(O)CN(C(=O)C(NS(=O)(=O)c2cc1ccccc1cc2)CC(=O)NCC3CCCN(C(=[N@H])N)C3)Cc4ccccc4
InChi:InChI=1S/C30H36N6O6S/c31-30(32)35-14-6-9-22(19-35)17-33-27(37)16-26(29(40)36(20-28(38)39)18-21-7-2-1-3-8-21)34-43(41,42)25-13-12-23-10-4-5-11-24(23)15-25/h1-5,7-8,10-13,15,22,26,34H,6,9,14,16-20H2,(H3,31,32)(H,33,37)(H,38,39)/t22-,26-/m0/s1
Definition date:2012-06-22
Last modified:2014-09-05
Identifier:N-{[(3S)-1-carbamimidoylpiperidin-3-yl]methyl}-N~2~-(naphthalen-2-ylsulfonyl)-L-asparaginyl-N-benzylglycine
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
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
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
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
68Z
68Z
Name:1R,2S,4R)-4-[2-azanyl-6,8-bis(oxidanylidene)-1,7-dihydropurin-9-yl]-2-oxidanyl-cyclopentyl]methyl dihydrogen phosphate
Formula:C11 H16 N5 O7 P
SMILES:O=P(O)(O)OCC3CC(N2C=1N=C(NC(=O)C=1NC2=O)N)CC3O
InChi:InChI=1S/C11H16N5O7P/c12-10-14-8-7(9(18)15-10)13-11(19)16(8)5-1-4(6(17)2-5)3-23-24(20,21)22/h4-6,17H,1-3H2,(H,13,19)(H2,20,21,22)(H3,12,14,15,18)/t4-,5-,6+/m1/s1
Definition date:2013-12-15
Last modified:2014-09-05
Release date:2014-06-04
Identifier:[(1R,2S,4R)-4-(2-amino-6,8-dioxo-1,6,7,8-tetrahydro-9H-purin-9-yl)-2-hydroxycyclopentyl]methyl dihydrogen phosphate
6AO
6AO
Name:(2S)-2-azanyl-N-[(2S)-1-azanylidene-3-(4-phenylphenyl)propan-2-yl]butanamide
Formula:C19 H23 N3 O
SMILES:O=C(NC(C=[N@H])Cc1ccc(cc1)c2ccccc2)C(N)CC
InChi:InChI=1S/C19H23N3O/c1-2-18(21)19(23)22-17(13-20)12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,13,17-18,20H,2,12,21H2,1H3,(H,22,23)/b20-13+/t17-,18-/m0/s1
Definition date:2013-10-31
Last modified:2014-09-05
Release date:2014-03-19
Identifier:(2S)-2-amino-N-[(2S,3E)-1-(biphenyl-4-yl)-3-iminopropan-2-yl]butanamide
CI1
CI1
Name:(2Z)-4-[(3S)-1-(benzylsulfonyl)-3-(4-chlorobenzyl)piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid
Formula:C23 H24 Cl N O6 S
SMILES:O=S(=O)(N2CCCC(C(=O)C=C(/O)C(=O)O)(Cc1ccc(Cl)cc1)C2)Cc3ccccc3
InChi:InChI=1S/C23H24ClNO6S/c24-19-9-7-17(8-10-19)14-23(21(27)13-20(26)22(28)29)11-4-12-25(16-23)32(30,31)15-18-5-2-1-3-6-18/h1-3,5-10,13,26H,4,11-12,14-16H2,(H,28,29)/b20-13-/t23-/m0/s1
Definition date:2012-06-04
Last modified:2014-09-05
Release date:2012-08-24
Identifier:(2Z)-4-[(3S)-1-(benzylsulfonyl)-3-(4-chlorobenzyl)piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid
CI3
CI3
Name:(2Z)-4-[(3S)-1-benzyl-3-(4-chlorobenzyl)piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid
Formula:C23 H24 Cl N O4
SMILES:O=C(O)C(O)=CC(=O)C2(CCCN(Cc1ccccc1)C2)Cc3ccc(Cl)cc3
InChi:InChI=1S/C23H24ClNO4/c24-19-9-7-17(8-10-19)14-23(21(27)13-20(26)22(28)29)11-4-12-25(16-23)15-18-5-2-1-3-6-18/h1-3,5-10,13,26H,4,11-12,14-16H2,(H,28,29)/b20-13-/t23-/m0/s1
Definition date:2012-06-03
Last modified:2014-09-05
Identifier:(2Z)-4-[(3S)-1-benzyl-3-(4-chlorobenzyl)piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid
CIJ
CIJ
Name:2-(3-chloro-4-fluorobenzyl)-4,5-dihydroxy-1H-isoindole-1,3(2H)-dione
Formula:C15 H9 Cl F N O4
SMILES:Fc1ccc(cc1Cl)CN3C(=O)c2ccc(O)c(O)c2C3=O
InChi:InChI=1S/C15H9ClFNO4/c16-9-5-7(1-3-10(9)17)6-18-14(21)8-2-4-11(19)13(20)12(8)15(18)22/h1-5,19-20H,6H2
Definition date:2012-10-08
Last modified:2014-09-05
Release date:2012-10-26
Identifier:2-(3-chloro-4-fluorobenzyl)-4,5-dihydroxy-1H-isoindole-1,3(2H)-dione
592
592
Name:N-benzyl-6-[(3-endo)-3-{[(3-methoxy-2-methylphenyl)carbonyl]amino}-8-azabicyclo[3.2.1]oct-8-yl]pyridine-3-carboxamide
Formula:C29 H32 N4 O3
SMILES:O=C(NCc1ccccc1)c2ccc(nc2)N3C5CCC3CC(NC(=O)c4cccc(OC)c4C)C5
InChi:InChI=1S/C29H32N4O3/c1-19-25(9-6-10-26(19)36-2)29(35)32-22-15-23-12-13-24(16-22)33(23)27-14-11-21(18-30-27)28(34)31-17-20-7-4-3-5-8-20/h3-11,14,18,22-24H,12-13,15-17H2,1-2H3,(H,31,34)(H,32,35)/t22-,23+,24-
Definition date:2012-06-05
Last modified:2014-09-05
Release date:2012-08-24
Identifier:N-benzyl-6-{(3-endo)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]oct-8-yl}pyridine-3-carboxamide
5EY
5EY
Name:(3R)-3-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2R)-2-oxidanyl-2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Formula:C22 H20 O7
SMILES:O=C(O)c1c(ccc2OCC(Oc12)CCC(=O)O)/C=C4c3ccccc3CC4O
InChi:InChI=1S/C22H20O7/c23-17-10-12-3-1-2-4-15(12)16(17)9-13-5-7-18-21(20(13)22(26)27)29-14(11-28-18)6-8-19(24)25/h1-5,7,9,14,17,23H,6,8,10-11H2,(H,24,25)(H,26,27)/b16-9+/t14-,17-/m1/s1
Definition date:2013-11-14
Last modified:2014-09-05
Release date:2013-11-27
Identifier:(3R)-3-(2-carboxyethyl)-6-{(E)-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-ylidene]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
5EZ
5EZ
Name:7-choro-6-[(3R)-pyrrolidin-3-ylmethoxy]isoquinolin-1(2H)-one
Formula:C14 H15 Cl N2 O2
SMILES:O=C3NC=Cc2cc(OCC1CCNC1)c(Cl)cc23
InChi:InChI=1S/C14H15ClN2O2/c15-12-6-11-10(2-4-17-14(11)18)5-13(12)19-8-9-1-3-16-7-9/h2,4-6,9,16H,1,3,7-8H2,(H,17,18)/t9-/m1/s1
Definition date:2013-02-04
Last modified:2014-09-05
Release date:2013-05-22
Identifier:7-chloro-6-[(3R)-pyrrolidin-3-ylmethoxy]isoquinolin-1(2H)-one
5FX
5FX
Name:5-deoxy-5-fluoro-D-xylulose
Formula:C5 H9 F O4
SMILES:O=C(CO)C(O)C(O)CF
InChi:InChI=1S/C5H9FO4/c6-1-3(8)5(10)4(9)2-7/h3,5,7-8,10H,1-2H2/t3-,5+/m1/s1
Definition date:2012-08-14
Last modified:2014-09-05
Release date:2012-11-23
Identifier:5-deoxy-5-fluoro-D-xylulose

223532

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