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1QE
1QE
Name:N,N'-(ethane-1,2-diyldibenzene-3,1-diyl)dithiophene-2-carboximidamide
Formula:C24 H22 N4 S2
SMILES:s1cccc1C(=[N@H])Nc2cccc(c2)CCc3cc(ccc3)NC(=[N@H])c4sccc4
InChi:InChI=1S/C24H22N4S2/c25-23(21-9-3-13-29-21)27-19-7-1-5-17(15-19)11-12-18-6-2-8-20(16-18)28-24(26)22-10-4-14-30-22/h1-10,13-16H,11-12H2,(H2,25,27)(H2,26,28)
Definition date:2013-04-26
Last modified:2014-02-07
Release date:2014-02-12
Identifier:N,N'-(ethane-1,2-diyldibenzene-3,1-diyl)dithiophene-2-carboximidamide
1QF
1QF
Name:N-(4-{2-[ethyl(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide
Formula:C27 H29 N5 S2
SMILES:s1cccc1C(=[N@H])Nc2ccc(cc2)CCN(CC)Cc3cc(ccc3)NC(=[N@H])c4sccc4
InChi:InChI=1S/C27H29N5S2/c1-2-32(19-21-6-3-7-23(18-21)31-27(29)25-9-5-17-34-25)15-14-20-10-12-22(13-11-20)30-26(28)24-8-4-16-33-24/h3-13,16-18H,2,14-15,19H2,1H3,(H2,28,30)(H2,29,31)
Definition date:2013-04-26
Last modified:2014-02-07
Release date:2014-02-12
Identifier:N-(4-{2-[ethyl(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide
1T7
1T7
Name:3'-amino-5'-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]biphenyl-2-carboxylic acid
Formula:C29 H26 N4 O2
SMILES:O=C(O)c1ccccc1c2cc(cc(N)c2)C5Nc3ccc(C(=[N@H])N)cc3C(c4ccccc4)C5
InChi:InChI=1S/C29H26N4O2/c30-21-13-19(22-8-4-5-9-23(22)29(34)35)12-20(14-21)27-16-24(17-6-2-1-3-7-17)25-15-18(28(31)32)10-11-26(25)33-27/h1-15,24,27,33H,16,30H2,(H3,31,32)(H,34,35)/t24-,27+/m1/s1
Definition date:2013-11-04
Last modified:2014-02-07
Release date:2014-02-12
Identifier:3'-amino-5'-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]biphenyl-2-carboxylic acid
1XF
1XF
Name:2-{[(carbamoylsulfanyl)acetyl]amino}benzoic acid
Formula:C10 H10 N2 O4 S
SMILES:O=C(Nc1ccccc1C(=O)O)CSC(=O)N
InChi:InChI=1S/C10H10N2O4S/c11-10(16)17-5-8(13)12-7-4-2-1-3-6(7)9(14)15/h1-4H,5H2,(H2,11,16)(H,12,13)(H,14,15)
Definition date:2013-07-25
Last modified:2014-02-07
Release date:2014-02-12
Identifier:2-{[(carbamoylsulfanyl)acetyl]amino}benzoic acid
5H3
5H3
Name:N-[3-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenyl]thiophene-2-carboximidamide
Formula:C20 H20 F N3 S
SMILES:Fc1cccc(c1)CCNCc2cc(ccc2)NC(=[N@H])c3sccc3
InChi:InChI=1S/C20H20FN3S/c21-17-6-1-4-15(12-17)9-10-23-14-16-5-2-7-18(13-16)24-20(22)19-8-3-11-25-19/h1-8,11-13,23H,9-10,14H2,(H2,22,24)
Definition date:2013-04-26
Last modified:2014-02-07
Release date:2014-02-12
Identifier:N-[3-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenyl]thiophene-2-carboximidamide
5H4
5H4
Name:N-[3-({ethyl[2-(3-fluorophenyl)ethyl]amino}methyl)phenyl]thiophene-2-carboximidamide
Formula:C22 H24 F N3 S
SMILES:Fc1cccc(c1)CCN(CC)Cc2cc(ccc2)NC(=[N@H])c3sccc3
InChi:InChI=1S/C22H24FN3S/c1-2-26(12-11-17-6-3-8-19(23)14-17)16-18-7-4-9-20(15-18)25-22(24)21-10-5-13-27-21/h3-10,13-15H,2,11-12,16H2,1H3,(H2,24,25)
Definition date:2013-04-26
Last modified:2014-02-07
Release date:2014-02-12
Identifier:N-[3-({ethyl[2-(3-fluorophenyl)ethyl]amino}methyl)phenyl]thiophene-2-carboximidamide
RN1
RN1
Name:(2R)-3-(naphthalen-1-yloxy)propane-1,2-diol
Formula:C13 H14 O3
SMILES:OCC(O)COc2cccc1ccccc12
InChi:InChI=1S/C13H14O3/c14-8-11(15)9-16-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,14-15H,8-9H2/t11-/m1/s1
Definition date:2013-01-24
Last modified:2014-02-07
Release date:2014-02-12
Identifier:(2R)-3-(naphthalen-1-yloxy)propane-1,2-diol
RUX
RUX
Name:[4-amino-2-methyl-6-(pyridin-2-yl-kappaN)quinazolin-7-yl-kappaC~7~](carbonyl){1-[(2,6-dimethoxyphenoxy)carbonyl]cyclopenta-2,4-dien-1-yl}ruthenium
Formula:C29 H24 N4 O5 Ru
SMILES:O=C(Oc1c(OC)cccc1OC)C2(C=CC=C2)[Ru]5([C-]#[O+])n6c(c4cc3c(nc(nc3cc45)C)N)cccc6
InChi:InChI=1S/C14H11N4.C14H13O4.CO.Ru/c1-9-17-13-6-5-10(8-11(13)14(15)18-9)12-4-2-3-7-16-12
Definition date:2013-09-19
Last modified:2014-02-07
Release date:2014-02-12
Identifier:[4-amino-2-methyl-6-(pyridin-2-yl-kappaN)quinazolin-7-yl-kappaC~7~](carbonyl){1-[(2,6-dimethoxyphenoxy)carbonyl]cyclopenta-2,4-dien-1-yl}ruthenium
FTM
FTM
Name:2-fluoroacetamide
Formula:C2 H4 F N O
SMILES:FCC(=O)N
InChi:InChI=1S/C2H4FNO/c3-1-2(4)5/h1H2,(H2,4,5)
Definition date:2013-02-04
Last modified:2014-02-07
Release date:2014-02-12
Identifier:2-fluoroacetamide
2ET
2ET
Name:N-[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]-L-leucine
Formula:C17 H21 N O5
SMILES:O=C(O)C(NCc2c(O)ccc1c2OC(=O)C=C1C)CC(C)C
InChi:InChI=1S/C17H21NO5/c1-9(2)6-13(17(21)22)18-8-12-14(19)5-4-11-10(3)7-15(20)23-16(11)12/h4-5,7,9,13,18-19H,6,8H2,1-3H3,(H,21,22)/t13-/m0/s1
Definition date:2013-10-01
Last modified:2014-02-07
Release date:2014-02-12
Identifier:N-[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]-L-leucine
2KS
2KS
Name:1-(cis-1-phenyl-4-{[(2E)-3-phenylprop-2-en-1-yl]oxy}cyclohexyl)methanamine
Formula:C22 H27 N O
SMILES:O(C/C=C/c1ccccc1)C3CCC(c2ccccc2)(CC3)CN
InChi:InChI=1S/C22H27NO/c23-18-22(20-11-5-2-6-12-20)15-13-21(14-16-22)24-17-7-10-19-8-3-1-4-9-19/h1-12,21H,13-18,23H2/b10-7+/t21-,22-
Definition date:2013-11-20
Last modified:2014-02-07
Release date:2014-02-12
Identifier:1-(cis-1-phenyl-4-{[(2E)-3-phenylprop-2-en-1-yl]oxy}cyclohexyl)methanamine
2KV
2KV
Name:1-[cis-4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]piperidin-2-one
Formula:C18 H25 Cl N2 O
SMILES:Clc1cccc(c1)C3(CCC(N2C(=O)CCCC2)CC3)CN
InChi:InChI=1S/C18H25ClN2O/c19-15-5-3-4-14(12-15)18(13-20)9-7-16(8-10-18)21-11-2-1-6-17(21)22/h3-5,12,16H,1-2,6-11,13,20H2/t16-,18-
Definition date:2013-11-20
Last modified:2014-02-07
Release date:2014-02-12
Identifier:1-[cis-4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]piperidin-2-one
2MJ
2MJ
Name:(2R,3S)-3-amino-5-methylhexane-1,2-diol
Formula:C7 H17 N O2
SMILES:OCC(O)C(N)CC(C)C
InChi:InChI=1S/C7H17NO2/c1-5(2)3-6(8)7(10)4-9/h5-7,9-10H,3-4,8H2,1-2H3/t6-,7-/m0/s1
Definition date:2013-12-04
Last modified:2014-02-07
Release date:2014-02-12
Identifier:(2R,3S)-3-amino-5-methylhexane-1,2-diol
2OL
2OL
Name:1-({1-(2-aminopyrimidin-4-yl)-2-[(2-methoxyethyl)amino]-1H-benzimidazol-6-yl}ethynyl)cyclohexanol
Formula:C22 H26 N6 O2
SMILES:OC4(C#Cc1ccc2nc(NCCOC)n(c2c1)c3nc(ncc3)N)CCCCC4
InChi:InChI=1S/C22H26N6O2/c1-30-14-13-25-21-26-17-6-5-16(7-11-22(29)9-3-2-4-10-22)15-18(17)28(21)19-8-12-24-20(23)27-19/h5-6,8,12,15,29H,2-4,9-10,13-14H2,1H3,(H,25,26)(H2,23,24,27)
Definition date:2013-12-17
Last modified:2014-02-07
Release date:2014-02-12
Identifier:1-({1-(2-aminopyrimidin-4-yl)-2-[(2-methoxyethyl)amino]-1H-benzimidazol-6-yl}ethynyl)cyclohexanol
2OO
2OO
Name:4-[1-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)-1H-benzimidazol-6-yl]-2-methylbut-3-yn-2-ol
Formula:C17 H19 N7 O
SMILES:n2c1ccc(C#CC(O)(C)C)cc1n(c2NCC)c3ncnc(n3)N
InChi:InChI=1S/C17H19N7O/c1-4-19-15-22-12-6-5-11(7-8-17(2,3)25)9-13(12)24(15)16-21-10-20-14(18)23-16/h5-6,9-10,25H,4H2,1-3H3,(H,19,22)(H2,18,20,21,23)
Definition date:2013-12-17
Last modified:2014-02-07
Release date:2014-02-12
Identifier:4-[1-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)-1H-benzimidazol-6-yl]-2-methylbut-3-yn-2-ol
2OQ
2OQ
Name:1-{[1-(4-amino-1,3,5-triazin-2-yl)-2-methyl-1H-benzimidazol-6-yl]ethynyl}cyclohexanol
Formula:C19 H20 N6 O
SMILES:n3c2ccc(C#CC1(O)CCCCC1)cc2n(c3C)c4ncnc(n4)N
InChi:InChI=1S/C19H20N6O/c1-13-23-15-6-5-14(7-10-19(26)8-3-2-4-9-19)11-16(15)25(13)18-22-12-21-17(20)24-18/h5-6,11-12,26H,2-4,8-9H2,1H3,(H2,20,21,22,24)
Definition date:2013-12-17
Last modified:2014-02-07
Release date:2014-02-12
Identifier:1-{[1-(4-amino-1,3,5-triazin-2-yl)-2-methyl-1H-benzimidazol-6-yl]ethynyl}cyclohexanol
H36
H36
Name:N,N'-[ethane-1,2-diylbis(oxybenzene-3,1-diyl)]dithiophene-2-carboximidamide
Formula:C24 H22 N4 O2 S2
SMILES:s1cccc1C(=[N@H])Nc4cccc(OCCOc3cc(NC(=[N@H])c2sccc2)ccc3)c4
InChi:InChI=1S/C24H22N4O2S2/c25-23(21-9-3-13-31-21)27-17-5-1-7-19(15-17)29-11-12-30-20-8-2-6-18(16-20)28-24(26)22-10-4-14-32-22/h1-10,13-16H,11-12H2,(H2,25,27)(H2,26,28)
Definition date:2013-04-26
Last modified:2014-02-07
Release date:2014-02-12
Identifier:N,N'-[ethane-1,2-diylbis(oxybenzene-3,1-diyl)]dithiophene-2-carboximidamide
H38
H38
Name:N,N'-biphenyl-3,3'-diyldithiophene-2-carboximidamide
Formula:C22 H18 N4 S2
SMILES:s1cccc1C(=[N@H])Nc2cccc(c2)c3cc(ccc3)NC(=[N@H])c4sccc4
InChi:InChI=1S/C22H18N4S2/c23-21(19-9-3-11-27-19)25-17-7-1-5-15(13-17)16-6-2-8-18(14-16)26-22(24)20-10-4-12-28-20/h1-14H,(H2,23,25)(H2,24,26)
Definition date:2013-04-26
Last modified:2014-02-07
Release date:2014-02-12
Identifier:N,N'-biphenyl-3,3'-diyldithiophene-2-carboximidamide
H44
H44
Name:N-(4-{2-[(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide
Formula:C25 H25 N5 S2
SMILES:s1cccc1C(=[N@H])Nc2ccc(cc2)CCNCc3cc(ccc3)NC(=[N@H])c4sccc4
InChi:InChI=1S/C25H25N5S2/c26-24(22-6-2-14-31-22)29-20-10-8-18(9-11-20)12-13-28-17-19-4-1-5-21(16-19)30-25(27)23-7-3-15-32-23/h1-11,14-16,28H,12-13,17H2,(H2,26,29)(H2,27,30)
Definition date:2013-04-26
Last modified:2014-02-07
Release date:2014-02-12
Identifier:N-(4-{2-[(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide
H45
H45
Name:N-(3-{2-[(3-{[(Z)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide
Formula:C25 H25 N5 S2
SMILES:s1cccc1C(=[N@H])Nc2cccc(c2)CCNCc3cc(ccc3)NC(=[N@H])c4sccc4
InChi:InChI=1S/C25H25N5S2/c26-24(22-9-3-13-31-22)29-20-7-1-5-18(15-20)11-12-28-17-19-6-2-8-21(16-19)30-25(27)23-10-4-14-32-23/h1-10,13-16,28H,11-12,17H2,(H2,26,29)(H2,27,30)
Definition date:2013-04-26
Last modified:2014-02-07
Release date:2014-02-12
Identifier:N-(3-{2-[(3-{[(Z)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide
1HC
1HC
Name:prop-2-enamide
Formula:C3 H5 N O
SMILES:O=C(C=C)N
InChi:InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)
Definition date:2013-02-04
Last modified:2014-02-07
Release date:2014-02-12
Identifier:prop-2-enamide
21D
21D
Name:naphthalene-1,5-disulfonic acid
Formula:C10 H8 O6 S2
SMILES:O=S(=O)(O)c1cccc2c1cccc2S(=O)(=O)O
InChi:InChI=1S/C10H8O6S2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)
Definition date:2013-08-14
Last modified:2014-02-07
Release date:2014-02-12
Identifier:naphthalene-1,5-disulfonic acid
YGP
YGP
Name:5'-O-[(R)-[(3,6-dimethyl-2-oxo-1,2-dihydropyridin-4-yl)oxy](hydroxy)phosphoryl]guanosine
Formula:C17 H21 N6 O9 P
SMILES:O=C4NC(=CC(OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O)=C4C)C
InChi:InChI=1S/C17H21N6O9P/c1-6-3-8(7(2)14(26)20-6)32-33(28,29)30-4-9-11(24)12(25)16(31-9)23-5-19-10-13(23)21-17(18)22-15(10)27/h3,5,9,11-12,16,24-25H,4H2,1-2H3,(H,20,26)(H,28,29)(H3,18,21,22,27)/t9-,11-,12-,16-/m1/s1
Definition date:2013-05-30
Last modified:2014-01-31
Release date:2014-02-05
Identifier:5'-O-[(R)-[(3,6-dimethyl-2-oxo-1,2-dihydropyridin-4-yl)oxy](hydroxy)phosphoryl]guanosine
N13
N13
Name:2-{3-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-1H-pyrazol-5-yl}-N-(3-fluorophenyl)acetamide
Formula:C25 H18 F N7 O
SMILES:Fc1cccc(c1)NC(=O)Cc2cc(nn2)c6cc5nnc(c4nc3ccccc3n4)c5cc6
InChi:InChI=1S/C25H18FN7O/c26-15-4-3-5-16(11-15)27-23(34)13-17-12-21(31-30-17)14-8-9-18-22(10-14)32-33-24(18)25-28-19-6-1-2-7-20(19)29-25/h1-12H,13H2,(H,27,34)(H,28,29)(H,30,31)(H,32,33)
Definition date:2012-11-20
Last modified:2014-01-31
Release date:2014-02-05
Identifier:2-{3-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-1H-pyrazol-5-yl}-N-(3-fluorophenyl)acetamide
N15
N15
Name:2-{4-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-1H-pyrazol-1-yl}-N-(3-methylbutyl)acetamide
Formula:C24 H25 N7 O
SMILES:O=C(NCCC(C)C)Cn5ncc(c1ccc2c(c1)nnc2c4nc3ccccc3n4)c5
InChi:InChI=1S/C24H25N7O/c1-15(2)9-10-25-22(32)14-31-13-17(12-26-31)16-7-8-18-21(11-16)29-30-23(18)24-27-19-5-3-4-6-20(19)28-24/h3-8,11-13,15H,9-10,14H2,1-2H3,(H,25,32)(H,27,28)(H,29,30)
Definition date:2012-12-14
Last modified:2014-01-31
Release date:2014-02-05
Identifier:2-{4-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-1H-pyrazol-1-yl}-N-(3-methylbutyl)acetamide

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