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CDJ
CDJ
Name:5-amino-3-(4-chlorophenyl)isoquinolin-1(2H)-one
Formula:C15 H11 Cl N2 O
SMILES:Clc3ccc(C2=Cc1c(cccc1N)C(=O)N2)cc3
InChi:InChI=1S/C15H11ClN2O/c16-10-6-4-9(5-7-10)14-8-12-11(15(19)18-14)2-1-3-13(12)17/h1-8H,17H2,(H,18,19)
Definition date:2014-08-07
Last modified:2015-07-24
Release date:2015-07-29
Identifier:5-amino-3-(4-chlorophenyl)isoquinolin-1(2H)-one
6XA
6XA
Name:6-amino-N-hydroxyhexanamide
Formula:C6 H14 N2 O2
SMILES:C(N)CCCCC(NO)=O
InChi:InChI=1S/C6H14N2O2/c7-5-3-1-2-4-6(9)8-10/h10H,1-5,7H2,(H,8,9)
Definition date:2015-05-19
Last modified:2015-07-24
Release date:2015-07-29
Identifier:6-amino-N-hydroxyhexanamide
5XA
5XA
Name:5-amino-N-hydroxypentanamide
Formula:C5 H12 N2 O2
SMILES:ONC(=O)CCCCN
InChi:InChI=1S/C5H12N2O2/c6-4-2-1-3-5(8)7-9/h9H,1-4,6H2,(H,7,8)
Definition date:2015-05-19
Last modified:2015-07-24
Release date:2015-07-29
Identifier:5-amino-N-hydroxypentanamide
639
639
Name:6-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-5,7- dimethyl-2-naphthonitrile
Formula:C23 H17 N7
SMILES:c1(ccc(cc1)C#N)Nc4ncnc(Nc3c(c2c(cc(cc2)C#N)cc3C)C)n4
InChi:InChI=1S/C23H17N7/c1-14-9-18-10-17(12-25)5-8-20(18)15(2)21(14)29-23-27-13-26-22(30-23)28-19-6-3-16(11-24)4-7-19/h3-10,13H,1-2H3,(H2,26,27,28,29,30)
Definition date:2015-06-17
Last modified:2015-07-24
Release date:2015-07-29
Identifier:6-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-5,7-dimethylnaphthalene-2-carbonitrile
4RA
4RA
Name:[(2R,3R,4R,5S,6R)-3-acetamido-6-methyl-5-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-4-oxidanyl-oxan-2-yl] [[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
Formula:C25 H36 N5 O20 P3
SMILES:O=C1N(C=CC(N1)=O)C2OC(C(C2O)O)COP(O)(=O)OP(O)(=O)OC3C(NC(C)=O)C(O)C(C(O3)C)N=Cc4c(O)c(C)ncc4COP(O)(O)=O
InChi:InChI=1S/C25H36N5O20P3/c1-10-19(33)14(13(6-26-10)8-45-51(38,39)40)7-27-17-11(2)47-24(18(21(17)35)28-12(3)31)49-53(43,44)50-52(41,42)46-9-15-20(34)22(36)23(48-15)30-5-4-16(32)29-25(30)37/h4-7,11,15,17-18,20-24,33-36H,8-9H2,1-3H3,(H,28,31)(H,41,42)(H,43,44)(H,29,32,37)(H2,38,39,40)/b27-7+/t11-,15-,17-,18-,20-,21+,22-,23-,24-/m1/s1
Definition date:2015-05-14
Last modified:2015-07-24
Release date:2015-07-29
Identifier:(2R,3R,4R,5S,6R)-3-(acetylamino)-4-hydroxy-5-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
4TH
4TH
Name:(S)-7-((R)-sec-butoxy)-1-(4-chlorophenyl)-6-methoxy-2-(4-(methyl(pyridin-4-ylmethyl)amino)phenyl)-1,2-dihydroisoquinolin-3(4H)-one
Formula:C33 H34 Cl N3 O3
SMILES:c1(Cl)ccc(cc1)C4c5c(CC(N4c3ccc(N(Cc2ccncc2)C)cc3)=O)cc(c(c5)OC(C)CC)OC
InChi:InChI=1S/C33H34ClN3O3/c1-5-22(2)40-31-20-29-25(18-30(31)39-4)19-32(38)37(33(29)24-6-8-26(34)9-7-24)28-12-10-27(11-13-28)36(3)21-23-14-16-35-17-15-23/h6-18,20,22,33H,5,19,21H2,1-4H3/t22-,33+/m1/s1
Definition date:2015-05-22
Last modified:2015-07-24
Release date:2015-07-29
Identifier:(1S)-7-[(2R)-butan-2-yloxy]-1-(4-chlorophenyl)-6-methoxy-2-{4-[methyl(pyridin-4-ylmethyl)amino]phenyl}-1,4-dihydroisoquinolin-3(2H)-one
4TJ
4TJ
Name:2-(5-{1-[1-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-4,15-dioxo-8,11-dioxa-5,14-diazaicosan-20-yl]-3,3-dimethyl-6-sulfo-1,3-dihydro-2H-indol-2-ylidene}penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-3H-indolium-5-sulfonate
Formula:C50 H66 N8 O12 S2
SMILES:N1(C(c6c(N(C)C1=O)nc(CCCC(NCCOCCOCCNC(=O)CCCCCN2/C(C(c3c2cc(cc3)S(O)(=O)=O)(C)C)=CC=CC=CC4=[N+](c5ccc(cc5C4(C)C)S(=O)([O-])=O)CC)=O)n6)=O)C
InChi:InChI=1S/C50H66N8O12S2/c1-8-57-38-24-22-34(71(63,64)65)32-37(38)50(4,5)40(57)16-11-9-12-17-41-49(2,3)36-23-21-35(72(66,67)68)33-39(36)58(41)27-14-10-13-19-43(59)51-25-28-69-30-31-70-29-26-52-44(60)20-15-18-42-53-45-46(54-42)55(6)48(62)56(7)47(45)61/h9,11-12,16-17,21-24,32-33H,8,10,13-15,18-20,25-31H2,1-7H3,(H4-,51,52,53,54,59,60,61,63,64,65,66,67,68)
Definition date:2015-05-22
Last modified:2015-07-24
Release date:2015-07-29
Identifier:2-(5-{1-[1-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-4,15-dioxo-8,11-dioxa-5,14-diazaicosan-20-yl]-3,3-dimethyl-6-sulfo-1,3-dihydro-2H-indol-2-ylidene}penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-3H-indolium-5-sulfonate
4WR
4WR
Name:1-[(2R)-2,3-diaminopropyl]-5-fluoropyrimidine-2,4(1H,3H)-dione
Formula:C7 H11 F N4 O2
SMILES:C1(N(C=C(C(N1)=O)F)CC(N)CN)=O
InChi:InChI=1S/C7H11FN4O2/c8-5-3-12(2-4(10)1-9)7(14)11-6(5)13/h3-4H,1-2,9-10H2,(H,11,13,14)/t4-/m1/s1
Definition date:2015-06-14
Last modified:2015-07-24
Release date:2015-07-29
Identifier:1-[(2R)-2,3-diaminopropyl]-5-fluoropyrimidine-2,4(1H,3H)-dione
4XO
4XO
Name:6-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-5,7-dimethylindolizine-2-carbonitrile
Formula:C21 H16 N8
SMILES:c1c(cn4c1cc(c(Nc2ncnc(n2)Nc3ccc(C#N)cc3)c4C)C)C#N
InChi:InChI=1S/C21H16N8/c1-13-7-18-8-16(10-23)11-29(18)14(2)19(13)27-21-25-12-24-20(28-21)26-17-5-3-15(9-22)4-6-17/h3-8,11-12H,1-2H3,(H2,24,25,26,27,28)
Definition date:2015-06-17
Last modified:2015-07-24
Release date:2015-07-29
Identifier:6-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-5,7-dimethylindolizine-2-carbonitrile
5NN
5NN
Name:5-AMINO-3-PHENYL-1,2-DIHYDROISOQUINOLIN-1-ONE
Formula:C15 H12 N2 O
SMILES:O=C2c3cccc(c3C=C(c1ccccc1)N2)N
InChi:InChI=1S/C15H12N2O/c16-13-8-4-7-11-12(13)9-14(17-15(11)18)10-5-2-1-3-6-10/h1-9H,16H2,(H,17,18)
Definition date:2014-08-08
Last modified:2015-07-24
Release date:2015-07-29
Identifier:5-amino-3-phenylisoquinolin-1(2H)-one
8XA
8XA
Name:9-(5-O-phosphono-beta-D-xylofuranosyl)-9H-purin-6-amine
Formula:C10 H14 N5 O7 P
SMILES:P(OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)(O)(O)=O
InChi:InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6+,7-,10-/m1/s1
Definition date:2015-07-16
Last modified:2015-07-24
Release date:2015-07-29
Identifier:9-(5-O-phosphono-beta-D-xylofuranosyl)-9H-purin-6-amine
8XC
8XC
Name:4-amino-1-(5-O-phosphono-beta-D-xylofuranosyl)pyrimidin-2(1H)-one
Formula:C9 H14 N3 O8 P
SMILES:P(OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)(O)(O)=O
InChi:InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6+,7-,8-/m1/s1
Definition date:2015-07-16
Last modified:2015-07-24
Release date:2015-07-29
Identifier:4-amino-1-(5-O-phosphono-beta-D-xylofuranosyl)pyrimidin-2(1H)-one
8XG
8XG
Name:2-amino-9-(5-O-phosphono-beta-D-xylofuranosyl)-1,9-dihydro-6H-purin-6-one
Formula:C10 H14 N5 O8 P
SMILES:P(=O)(O)(O)OCC3OC(n1cnc2c1N=C(NC2=O)N)C(C3O)O
InChi:InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5+,6-,9-/m1/s1
Definition date:2015-07-16
Last modified:2015-07-24
Release date:2015-07-29
Identifier:2-amino-9-(5-O-phosphono-beta-D-xylofuranosyl)-1,9-dihydro-6H-purin-6-one
8XU
8XU
Name:1-(5-O-phosphono-beta-D-xylofuranosyl)pyrimidine-2,4(1H,3H)-dione
Formula:C9 H13 N2 O9 P
SMILES:P(=O)(O)(O)OCC2OC(N1C=CC(NC1=O)=O)C(C2O)O
InChi:InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6+,7-,8-/m1/s1
Definition date:2015-07-16
Last modified:2015-07-24
Release date:2015-07-29
Identifier:1-(5-O-phosphono-beta-D-xylofuranosyl)pyrimidine-2,4(1H,3H)-dione
FKS
FKS
Name:7-[(3-aminopropyl)amino]-1,1,1-trifluoroheptane-2,2-diol
Formula:C10 H21 F3 N2 O2
SMILES:C(N)CCNCCCCCC(C(F)(F)F)(O)O
InChi:InChI=1S/C10H21F3N2O2/c11-10(12,13)9(16,17)5-2-1-3-7-15-8-4-6-14/h15-17H,1-8,14H2
Definition date:2015-05-18
Last modified:2015-07-24
Release date:2015-07-29
Identifier:7-[(3-aminopropyl)amino]-1,1,1-trifluoroheptane-2,2-diol
H2W
H2W
Name:3-(4-chlorophenyl)-5-fluoroisoquinolin-1(2H)-one
Formula:C15 H9 Cl F N O
SMILES:Clc3ccc(C2=Cc1c(cccc1F)C(=O)N2)cc3
InChi:InChI=1S/C15H9ClFNO/c16-10-6-4-9(5-7-10)14-8-12-11(15(19)18-14)2-1-3-13(12)17/h1-8H,(H,18,19)
Definition date:2014-08-08
Last modified:2015-07-24
Release date:2015-07-29
Identifier:3-(4-chlorophenyl)-5-fluoroisoquinolin-1(2H)-one
3XR
3XR
Name:(2S,3R,4S,5S)-2-(acetylamino)-5-carboxy-3,4-dihydroxypiperidinium
Formula:C8 H15 N2 O5
SMILES:O=C(NC1[NH2+]CC(C(=O)O)C(O)C1O)C
InChi:InChI=1S/C8H14N2O5/c1-3(11)10-7-6(13)5(12)4(2-9-7)8(14)15/h4-7,9,12-13H,2H2,1H3,(H,10,11)(H,14,15)/p+1/t4-,5-,6-,7+/m0/s1
Definition date:2014-12-08
Last modified:2015-07-17
Release date:2015-07-22
Identifier:(2S,3R,4S,5S)-2-(acetylamino)-5-carboxy-3,4-dihydroxypiperidinium
3XZ
3XZ
Name:bis{[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl]methyl} hydrogen phosphate
Formula:C20 H25 N10 O8 P
SMILES:O=P(OCC3OC(n1c2ncnc(N)c2nc1)CC3O)(O)OCC6OC(n5cnc4c(ncnc45)N)CC6O
InChi:InChI=1S/C20H25N10O8P/c21-17-15-19(25-5-23-17)29(7-27-15)13-1-9(31)11(37-13)3-35-39(33,34)36-4-12-10(32)2-14(38-12)30-8-28-16-18(22)24-6-26-20(16)30/h5-14,31-32H,1-4H2,(H,33,34)(H2,21,23,25)(H2,22,24,26)/t9-,10-,11+,12+,13+,14+/m0/s1
Definition date:2014-12-08
Last modified:2015-07-17
Release date:2015-07-22
Identifier:bis{[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl]methyl} hydrogen phosphate (non-preferred name)
42S
42S
Name:N'-hydroxy-N-phenyl-3-(trifluoromethyl)benzenecarboximidamide
Formula:C14 H11 F3 N2 O
SMILES:FC(F)(F)c2cccc(C(=NO)Nc1ccccc1)c2
InChi:InChI=1S/C14H11F3N2O/c15-14(16,17)11-6-4-5-10(9-11)13(19-20)18-12-7-2-1-3-8-12/h1-9,20H,(H,18,19)
Definition date:2015-01-23
Last modified:2015-07-17
Release date:2015-07-22
Identifier:N'-hydroxy-N-phenyl-3-(trifluoromethyl)benzenecarboximidamide
713
713
Name:N-(2-chloro-4-fluorobenzyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide
Formula:C20 H19 Cl F N3 O
SMILES:Fc1ccc(c(Cl)c1)CNC(=O)c2ccc(cc2)Cn3nc(cc3C)C
InChi:InChI=1S/C20H19ClFN3O/c1-13-9-14(2)25(24-13)12-15-3-5-16(6-4-15)20(26)23-11-17-7-8-18(22)10-19(17)21/h3-10H,11-12H2,1-2H3,(H,23,26)
Definition date:2014-08-05
Last modified:2015-07-17
Release date:2015-07-22
Identifier:N-(2-chloro-4-fluorobenzyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide
JTF
JTF
Name:8-{[2-(dimethylamino)ethyl]amino}-3-methyl-1,2-dihydroquinolin-2-one
Formula:C14 H19 N3 O
SMILES:CN(C)CCNc1cccc2C=C(C)C(=O)Nc12
InChi:InChI=1S/C14H19N3O/c1-10-9-11-5-4-6-12(13(11)16-14(10)18)15-7-8-17(2)3/h4-6,9,15H,7-8H2,1-3H3,(H,16,18)
Definition date:2015-06-20
Last modified:2015-07-17
Release date:2015-07-22
Identifier:8-[2-(dimethylamino)ethylamino]-3-methyl-1H-quinolin-2-one
30L
30L
Name:{5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid
Formula:C16 H13 F N2 O6
SMILES:[O-][N+](=O)c1cccc(c1)CNC(=O)c2ccc(F)cc2OCC(=O)O
InChi:InChI=1S/C16H13FN2O6/c17-11-4-5-13(14(7-11)25-9-15(20)21)16(22)18-8-10-2-1-3-12(6-10)19(23)24/h1-7H,8-9H2,(H,18,22)(H,20,21)
Definition date:2014-05-12
Last modified:2015-07-17
Release date:2015-07-22
Identifier:{5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid
33V
33V
Name:(3R,6R,7S)-7-[(2R,3aR)-hexahydropyrazolo[1,5-c][1,3]thiazin-2-yl]-6-(hydroxymethyl)-1,4-thiazepane-3-carboxylic acid
Formula:C13 H23 N3 O3 S2
SMILES:O=C(O)C1NCC(C(SC1)C2NN3C(C2)CCSC3)CO
InChi:InChI=1S/C13H23N3O3S2/c17-5-8-4-14-11(13(18)19)6-21-12(8)10-3-9-1-2-20-7-16(9)15-10/h8-12,14-15,17H,1-7H2,(H,18,19)/t8-,9+,10-,11+,12+/m1/s1
Definition date:2014-06-13
Last modified:2015-07-17
Release date:2015-07-22
Identifier:(3R,6R,7S)-7-[(2R,3aR)-hexahydropyrazolo[1,5-c][1,3]thiazin-2-yl]-6-(hydroxymethyl)-1,4-thiazepane-3-carboxylic acid
39G
39G
Name:N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide
Formula:C22 H26 N4 O3 S
SMILES:O=S(=O)(N(C)C)c1cc(c(cc1)C)NC(=O)c2c(n(nc2)c3ccccc3)CCC
InChi:InChI=1S/C22H26N4O3S/c1-5-9-21-19(15-23-26(21)17-10-7-6-8-11-17)22(27)24-20-14-18(13-12-16(20)2)30(28,29)25(3)4/h6-8,10-15H,5,9H2,1-4H3,(H,24,27)
Definition date:2014-07-11
Last modified:2015-07-17
Release date:2015-07-22
Identifier:N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide
3CQ
3CQ
Name:2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5-(3-{4-[3-(dimethylamino)prop-1-yn-1-yl]-2-fluorophenoxy}propyl)-1,3-thiazole-4-carboxylic acid
Formula:C35 H32 F N5 O4 S2
SMILES:O=C(O)c1nc(sc1CCCOc2ccc(C#CCN(C)C)cc2F)N4CCc3cccc(c3C4)C(=O)Nc5nc6ccccc6s5
InChi:InChI=1S/C35H32FN5O4S2/c1-40(2)17-6-8-22-14-15-28(26(36)20-22)45-19-7-13-30-31(33(43)44)38-35(47-30)41-18-16-23-9-5-10-24(25(23)21-41)32(42)39-34-37-27-11-3-4-12-29(27)46-34/h3-5,9-12,14-15,20H,7,13,16-19,21H2,1-2H3,(H,43,44)(H,37,39,42)
Definition date:2014-07-29
Last modified:2015-07-17
Release date:2015-07-22
Identifier:2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5-(3-{4-[3-(dimethylamino)prop-1-yn-1-yl]-2-fluorophenoxy}propyl)-1,3-thiazole-4-carboxylic acid

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