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36D
36D
Name:N-[(2R,3S)-3-amino-2-hydroxy-4-(thiophen-2-yl)butanoyl]-L-norvaline
Formula:C13 H20 N2 O4 S
SMILES:O=C(O)C(NC(=O)C(O)C(N)Cc1sccc1)CCC
InChi:InChI=1S/C13H20N2O4S/c1-2-4-10(13(18)19)15-12(17)11(16)9(14)7-8-5-3-6-20-8/h3,5-6,9-11,16H,2,4,7,14H2,1H3,(H,15,17)(H,18,19)/t9-,10-,11+/m0/s1
Definition date:2014-06-24
Last modified:2015-07-24
Release date:2015-07-29
Identifier:N-[(2R,3S)-3-amino-2-hydroxy-4-(thiophen-2-yl)butanoyl]-L-norvaline
3BG
3BG
Name:1-(4-{4-[(1H-benzimidazol-2-ylmethyl)amino]-6-(4,5-dimethoxy-2-methylphenoxy)pyrimidin-2-yl}piperazin-1-yl)ethanone
Formula:C27 H31 N7 O4
SMILES:O=C(N5CCN(c4nc(NCc2nc1ccccc1n2)cc(Oc3cc(OC)c(OC)cc3C)n4)CC5)C
InChi:InChI=1S/C27H31N7O4/c1-17-13-22(36-3)23(37-4)14-21(17)38-26-15-24(28-16-25-29-19-7-5-6-8-20(19)30-25)31-27(32-26)34-11-9-33(10-12-34)18(2)35/h5-8,13-15H,9-12,16H2,1-4H3,(H,29,30)(H,28,31,32)
Definition date:2014-07-17
Last modified:2015-07-24
Release date:2015-07-29
Identifier:1-(4-{4-[(1H-benzimidazol-2-ylmethyl)amino]-6-(4,5-dimethoxy-2-methylphenoxy)pyrimidin-2-yl}piperazin-1-yl)ethanone
3BJ
3BJ
Name:N-(1H-benzimidazol-2-ylmethyl)-N'-(2,4-dichlorophenyl)-6-(morpholin-4-yl)-1,3,5-triazine-2,4-diamine
Formula:C21 H20 Cl2 N8 O
SMILES:Clc1ccc(c(Cl)c1)Nc2nc(nc(n2)NCc4nc3ccccc3n4)N5CCOCC5
InChi:InChI=1S/C21H20Cl2N8O/c22-13-5-6-15(14(23)11-13)27-20-28-19(29-21(30-20)31-7-9-32-10-8-31)24-12-18-25-16-3-1-2-4-17(16)26-18/h1-6,11H,7-10,12H2,(H,25,26)(H2,24,27,28,29,30)
Definition date:2014-07-17
Last modified:2015-07-24
Release date:2015-07-29
Identifier:N-(1H-benzimidazol-2-ylmethyl)-N'-(2,4-dichlorophenyl)-6-(morpholin-4-yl)-1,3,5-triazine-2,4-diamine
3E0
3E0
Name:4-[4-(3-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]morpholine
Formula:C14 H15 F N2 O2 S
SMILES:Fc3cccc(c1nc(sc1)N2CCOCC2)c3OC
InChi:InChI=1S/C14H15FN2O2S/c1-18-13-10(3-2-4-11(13)15)12-9-20-14(16-12)17-5-7-19-8-6-17/h2-4,9H,5-8H2,1H3
Definition date:2014-07-29
Last modified:2015-07-24
Release date:2015-07-29
Identifier:4-[4-(3-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]morpholine
SGW
SGW
Name:3-(4-chlorophenyl)-5-methoxyisoquinolin-1(2H)-one
Formula:C16 H12 Cl N O2
SMILES:Clc3ccc(C2=Cc1c(cccc1OC)C(=O)N2)cc3
InChi:InChI=1S/C16H12ClNO2/c1-20-15-4-2-3-12-13(15)9-14(18-16(12)19)10-5-7-11(17)8-6-10/h2-9H,1H3,(H,18,19)
Definition date:2014-08-08
Last modified:2015-07-24
Release date:2015-07-29
Identifier:3-(4-chlorophenyl)-5-methoxyisoquinolin-1(2H)-one
SS9
SS9
Name:5-[(3-aminopropyl)amino]pentane-1-thiol
Formula:C8 H20 N2 S
SMILES:C(N)CCNCCCCCS
InChi:InChI=1S/C8H20N2S/c9-5-4-7-10-6-2-1-3-8-11/h10-11H,1-9H2
Definition date:2015-05-18
Last modified:2015-07-24
Release date:2015-07-29
Identifier:5-[(3-aminopropyl)amino]pentane-1-thiol
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
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
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
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
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
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
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
4SS
4SS
Name:(S)-2-(2-((2H-tetrazol-5-yl)methoxy)-4-methylphenyl)-1-(4-chlorophenyl)-6,7-diethoxy-1,2-dihydroisoquinolin-3(4H)-one
Formula:C28 H28 Cl N5 O4
SMILES:c5(ccc(C3N(c1c(cc(C)cc1)OCc2nnnn2)C(=O)Cc4c3cc(c(c4)OCC)OCC)cc5)Cl
InChi:InChI=1S/C28H28ClN5O4/c1-4-36-24-13-19-14-27(35)34(22-11-6-17(3)12-23(22)38-16-26-30-32-33-31-26)28(18-7-9-20(29)10-8-18)21(19)15-25(24)37-5-2/h6-13,15,28H,4-5,14,16H2,1-3H3,(H,30,31,32,33)/t28-/m0/s1
Definition date:2015-05-21
Last modified:2015-07-17
Release date:2015-07-22
Identifier:(1S)-1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(1H-tetrazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3(2H)-one
4T0
4T0
Name:N-{3-[(2R)-1-{(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-phenylacetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}acetamide
Formula:C32 H35 N5 O4 S
SMILES:c1(cc2ccnc(c2cc1)N)NC(C(N4CCCC4c3cc(NC(C)=O)ccc3S(=O)(=O)C(C)C)=O)c5ccccc5
InChi:InChI=1S/C32H35N5O4S/c1-20(2)42(40,41)29-14-12-25(35-21(3)38)19-27(29)28-10-7-17-37(28)32(39)30(22-8-5-4-6-9-22)36-24-11-13-26-23(18-24)15-16-34-31(26)33/h4-6,8-9,11-16,18-20,28,30,36H,7,10,17H2,1-3H3,(H2,33,34)(H,35,38)/t28-,30-/m1/s1
Definition date:2015-05-21
Last modified:2015-07-17
Release date:2015-07-22
Identifier:N-{3-[(2R)-1-{(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-phenylacetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}acetamide
4T1
4T1
Name:(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione
Formula:C28 H27 N5 O2
SMILES:C1(c3ccc(CCCC(Nc2cccc(CNC1=O)c2)=O)cc3)Nc5ccc4c(nccc4c5)N
InChi:InChI=1S/C28H27N5O2/c29-27-24-12-11-23(16-21(24)13-14-30-27)33-26-20-9-7-18(8-10-20)3-2-6-25(34)32-22-5-1-4-19(15-22)17-31-28(26)35/h1,4-5,7-16,26,33H,2-3,6,17H2,(H2,29,30)(H,31,35)(H,32,34)/t26-/m1/s1
Definition date:2015-05-21
Last modified:2015-07-17
Release date:2015-07-22
Identifier:(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione
4WY
4WY
Name:{[(1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}bis(phosphonic acid)
Formula:C10 H22 O26 P6
SMILES:O=P(CC(=O)OC1C(OP(O)(O)=O)C(C(C(C1OP(O)(O)=O)OP(O)(O)=O)OP(O)(=O)O)OC(=O)CP(O)(=O)O)(O)O
InChi:InChI=1S/C10H22O26P6/c11-3(1-37(13,14)15)31-5-7(33-39(19,20)21)6(32-4(12)2-38(16,17)18)9(35-41(25,26)27)10(36-42(28,29)30)8(5)34-40(22,23)24/h5-10H,1-2H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/t5-,6+,7-,8-,9-,10-/m0/s1
Definition date:2015-06-15
Last modified:2015-07-17
Release date:2015-07-22
Identifier:{[(1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}bis(phosphonic acid)
4WZ
4WZ
Name:{[(1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl]bis[oxy(hydroxyphosphoryl)methanediyl]}bis(phosphonic acid)
Formula:C8 H24 O28 P8
SMILES:C1(C(C(C(C(C1OP(O)(O)=O)OP(O)(=O)O)OP(O)(O)=O)OP(CP(=O)(O)O)(O)=O)OP(O)(O)=O)OP(O)(=O)CP(O)(=O)O
InChi:InChI=1S/C8H24O28P8/c9-37(10,11)1-39(15,16)31-3-5(33-41(19,20)21)4(32-40(17,18)2-38(12,13)14)7(35-43(25,26)27)8(36-44(28,29)30)6(3)34-42(22,23)24/h3-8H,1-2H2,(H,15,16)(H,17,18)(H2,9,10,11)(H2,12,13,14)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/t3-,4+,5-,6-,7-,8-/m0/s1
Definition date:2015-06-15
Last modified:2015-07-17
Release date:2015-07-22
Identifier:{[(1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl]bis[oxy(hydroxyphosphoryl)methanediyl]}bis(phosphonic acid)
3S9
3S9
Name:benzyl (cyanomethyl)carbamate
Formula:C10 H10 N2 O2
SMILES:N#CCNC(=O)OCc1ccccc1
InChi:InChI=1S/C10H10N2O2/c11-6-7-12-10(13)14-8-9-4-2-1-3-5-9/h1-5H,7-8H2,(H,12,13)
Definition date:2014-10-16
Last modified:2015-07-17
Release date:2015-07-22
Identifier:benzyl (cyanomethyl)carbamate

224931

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