| KV1 | Name: | N-((3R,5S)-1-(benzofuran-3-carbonyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl)-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide | Formula: | C23 H27 N5 O4 | SMILES: | O=C(NCC)C4N(C(=O)c1c2ccccc2oc1)CC(NC(=O)c3cc(nn3C)CC)C4 | InChi: | InChI=1S/C23H27N5O4/c1-4-14-10-18(27(3)26-14)22(30)25-15-11-19(21(29)24-5-2)28(12-15)23(31)17-13-32-20-9-7-6-8-16(17)20/h6-10,13,15,19H,4-5,11-12H2,1-3H3,(H,24,29)(H,25,30)/t15-,19+/m1/s1 | Definition date: | 2014-01-29 | Last modified: | 2014-02-07 | Release date: | 2014-02-12 | Identifier: | (4R)-1-(1-benzofuran-3-ylcarbonyl)-N-ethyl-4-{[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-L-prolinamide |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| T2B | Name: | 4-{4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy}phenol | Formula: | C15 H15 I2 N O3 | SMILES: | Ic2cc(cc(I)c2Oc1ccc(O)cc1)CC(N)CO | InChi: | InChI=1S/C15H15I2NO3/c16-13-6-9(5-10(18)8-19)7-14(17)15(13)21-12-3-1-11(20)2-4-12/h1-4,6-7,10,19-20H,5,8,18H2/t10-/m0/s1 | Definition date: | 2013-09-03 | Last modified: | 2014-01-31 | Release date: | 2014-02-05 | Identifier: | 4-{4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy}phenol |
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