 | | OEJ | | Name: | 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)benzene-1,4-dicarboxylic acid | | Formula: | C22 H17 N5 O6 | | SMILES: | C(c1ccc(cc1)Cc2cnc3c2C(=O)NC(=N3)N)(Nc4cc(C(O)=O)ccc4C(O)=O)=O | | InChi: | InChI=1S/C22H17N5O6/c23-22-26-17-16(19(29)27-22)13(9-24-17)7-10-1-3-11(4-2-10)18(28)25-15-8-12(20(30)31)5-6-14(15)21(32)33/h1-6,8-9H,7H2,(H,25,28)(H,30,31)(H,32,33)(H4,23,24,26,27,29) | | Definition date: | 2019-06-24 | | Last modified: | 2019-09-27 | | Release date: | 2019-10-02 | | Identifier: | 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)benzene-1,4-dicarboxylic acid |
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 | | OEP | | Name: | 3-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-(carboxymethyl)benzoic acid | | Formula: | C23 H19 N5 O6 | | SMILES: | c14c(c(cn1)Cc2ccc(cc2)C(Nc3c(CC(O)=O)ccc(c3)C(O)=O)=O)C(=O)NC(=N4)N | | InChi: | InChI=1S/C23H19N5O6/c24-23-27-19-18(21(32)28-23)15(10-25-19)7-11-1-3-12(4-2-11)20(31)26-16-8-14(22(33)34)6-5-13(16)9-17(29)30/h1-6,8,10H,7,9H2,(H,26,31)(H,29,30)(H,33,34)(H4,24,25,27,28,32) | | Definition date: | 2019-06-24 | | Last modified: | 2019-09-27 | | Release date: | 2019-10-02 | | Identifier: | 3-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-(carboxymethyl)benzoic acid |
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 | | OF4 | | Name: | 2-[({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)methyl]benzoic acid | | Formula: | C22 H19 N5 O4 | | SMILES: | c1cc(ccc1C(NCc2ccccc2C(O)=O)=O)Cc3c4c(nc3)N=C(NC4=O)N | | InChi: | InChI=1S/C22H19N5O4/c23-22-26-18-17(20(29)27-22)15(11-24-18)9-12-5-7-13(8-6-12)19(28)25-10-14-3-1-2-4-16(14)21(30)31/h1-8,11H,9-10H2,(H,25,28)(H,30,31)(H4,23,24,26,27,29) | | Definition date: | 2019-06-24 | | Last modified: | 2019-09-27 | | Release date: | 2019-10-02 | | Identifier: | 2-[({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)methyl]benzoic acid |
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 | | OF7 | | Name: | [2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)phenyl]acetic acid | | Formula: | C22 H19 N5 O4 | | SMILES: | N1=C(NC(=O)c2c1ncc2Cc3ccc(cc3)C(=O)Nc4ccccc4CC(=O)O)N | | InChi: | InChI=1S/C22H19N5O4/c23-22-26-19-18(21(31)27-22)15(11-24-19)9-12-5-7-13(8-6-12)20(30)25-16-4-2-1-3-14(16)10-17(28)29/h1-8,11H,9-10H2,(H,25,30)(H,28,29)(H4,23,24,26,27,31) | | Definition date: | 2019-06-24 | | Last modified: | 2019-09-27 | | Release date: | 2019-10-02 | | Identifier: | [2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)phenyl]acetic acid |
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 | | OFD | | Name: | [2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-cyanophenyl]acetic acid | | Formula: | C23 H18 N6 O4 | | SMILES: | O=C1c2c(N=C(N1)N)ncc2Cc3ccc(cc3)C(=O)Nc4cc(ccc4CC(=O)O)C#N | | InChi: | InChI=1S/C23H18N6O4/c24-10-13-3-6-15(9-18(30)31)17(8-13)27-21(32)14-4-1-12(2-5-14)7-16-11-26-20-19(16)22(33)29-23(25)28-20/h1-6,8,11H,7,9H2,(H,27,32)(H,30,31)(H4,25,26,28,29,33) | | Definition date: | 2019-06-24 | | Last modified: | 2019-09-27 | | Release date: | 2019-10-02 | | Identifier: | [2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-cyanophenyl]acetic acid |
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 | | OFJ | | Name: | 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-carbamoylbenzoic acid | | Formula: | C22 H18 N6 O5 | | SMILES: | c14c(c(cn1)Cc2ccc(cc2)C(Nc3c(C(=O)O)ccc(C(N)=O)c3)=O)C(NC(=N4)N)=O | | InChi: | InChI=1S/C22H18N6O5/c23-17(29)12-5-6-14(21(32)33)15(8-12)26-19(30)11-3-1-10(2-4-11)7-13-9-25-18-16(13)20(31)28-22(24)27-18/h1-6,8-9H,7H2,(H2,23,29)(H,26,30)(H,32,33)(H4,24,25,27,28,31) | | Definition date: | 2019-06-24 | | Last modified: | 2019-09-27 | | Release date: | 2019-10-02 | | Identifier: | 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-carbamoylbenzoic acid |
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 | | OG1 | | Name: | 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-cyanobenzoic acid | | Formula: | C22 H16 N6 O4 | | SMILES: | c14c(c(cn1)Cc2ccc(cc2)C(Nc3cc(ccc3C(=O)O)C#N)=O)C(=O)NC(=N4)N | | InChi: | InChI=1S/C22H16N6O4/c23-9-12-3-6-15(21(31)32)16(8-12)26-19(29)13-4-1-11(2-5-13)7-14-10-25-18-17(14)20(30)28-22(24)27-18/h1-6,8,10H,7H2,(H,26,29)(H,31,32)(H4,24,25,27,28,30) | | Definition date: | 2019-06-24 | | Last modified: | 2019-09-27 | | Release date: | 2019-10-02 | | Identifier: | 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-cyanobenzoic acid |
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 | | OG4 | | Name: | 3-[2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)phenyl]propanoic acid | | Formula: | C23 H21 N5 O4 | | SMILES: | c14c(C(=O)NC(=N1)N)c(Cc2ccc(cc2)C(Nc3ccccc3CCC(O)=O)=O)cn4 | | InChi: | InChI=1S/C23H21N5O4/c24-23-27-20-19(22(32)28-23)16(12-25-20)11-13-5-7-15(8-6-13)21(31)26-17-4-2-1-3-14(17)9-10-18(29)30/h1-8,12H,9-11H2,(H,26,31)(H,29,30)(H4,24,25,27,28,32) | | Definition date: | 2019-06-24 | | Last modified: | 2019-09-27 | | Release date: | 2019-10-02 | | Identifier: | 3-[2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)phenyl]propanoic acid |
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 | | OG7 | | Name: | 2-({4-[(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)benzoic acid | | Formula: | C21 H17 N5 O4 | | SMILES: | c1cc(ccc1C(Nc2ccccc2C(=O)O)=O)Cc4c3c(NC(=NC3=O)N)nc4 | | InChi: | InChI=1S/C21H17N5O4/c22-21-25-17-16(19(28)26-21)13(10-23-17)9-11-5-7-12(8-6-11)18(27)24-15-4-2-1-3-14(15)20(29)30/h1-8,10H,9H2,(H,24,27)(H,29,30)(H4,22,23,25,26,28) | | Definition date: | 2019-06-24 | | Last modified: | 2019-09-27 | | Release date: | 2019-10-02 | | Identifier: | 2-({4-[(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)benzoic acid |
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 | | FCZ | | Name: | 5-(6-azanyl-4-methyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine | | Formula: | C16 H17 N7 O | | SMILES: | CC(C)n1nc(c2ccc3oc(N)nc3c2)c4c(C)nc(N)nc14 | | InChi: | InChI=1S/C16H17N7O/c1-7(2)23-14-12(8(3)19-15(17)21-14)13(22-23)9-4-5-11-10(6-9)20-16(18)24-11/h4-7H,1-3H3,(H2,18,20)(H2,17,19,21) | | Definition date: | 2018-06-21 | | Last modified: | 2019-09-27 | | Release date: | 2019-10-02 | | Identifier: | 5-(6-azanyl-4-methyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine |
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 | | FDH | | Name: | 5-(6-azanyl-4-chloranyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine | | Formula: | C15 H14 Cl N7 O | | SMILES: | CC(C)n1nc(c2ccc3oc(N)nc3c2)c4c(Cl)nc(N)nc14 | | InChi: | InChI=1S/C15H14ClN7O/c1-6(2)23-13-10(12(16)20-14(17)21-13)11(22-23)7-3-4-9-8(5-7)19-15(18)24-9/h3-6H,1-2H3,(H2,18,19)(H2,17,20,21) | | Definition date: | 2018-06-21 | | Last modified: | 2019-09-27 | | Release date: | 2019-10-02 | | Identifier: | 5-(6-azanyl-4-chloranyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine |
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 | | FDW | | Name: | 3-(2-azanyl-1,3-benzoxazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-d]pyrimidine-4,6-diamine | | Formula: | C15 H16 N8 O | | SMILES: | CC(C)n1nc(c2ccc3oc(N)nc3c2)c4c(N)nc(N)nc14 | | InChi: | InChI=1S/C15H16N8O/c1-6(2)23-13-10(12(16)20-14(17)21-13)11(22-23)7-3-4-9-8(5-7)19-15(18)24-9/h3-6H,1-2H3,(H2,18,19)(H4,16,17,20,21) | | Definition date: | 2018-06-21 | | Last modified: | 2019-09-27 | | Release date: | 2019-10-02 | | Identifier: | 3-(2-azanyl-1,3-benzoxazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-d]pyrimidine-4,6-diamine |
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 | | FE5 | | Name: | 5-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine | | Formula: | C15 H15 N7 O | | SMILES: | CC(C)n1nc(c2ccc3oc(N)nc3c2)c4c(N)ncnc14 | | InChi: | InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19) | | Definition date: | 2018-06-21 | | Last modified: | 2019-09-27 | | Release date: | 2019-10-02 | | Identifier: | 5-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine |
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 | | KUE | | Name: | ~{N}-[5-(azocan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide | | Formula: | C24 H28 N4 O5 S | | SMILES: | COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)N4CCCCCCC4 | | InChi: | InChI=1S/C24H28N4O5S/c1-33-22-12-11-17(34(31,32)28-13-7-3-2-4-8-14-28)15-21(22)25-23(29)16-20-18-9-5-6-10-19(18)24(30)27-26-20/h5-6,9-12,15H,2-4,7-8,13-14,16H2,1H3,(H,25,29)(H,27,30) | | Definition date: | 2019-06-26 | | Last modified: | 2019-09-20 | | Release date: | 2019-09-25 | | Identifier: | ~{N}-[5-(azocan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide |
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 | | KYZ | | Name: | ~{N}-[2-methoxy-5-(methylsulfamoyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide | | Formula: | C18 H18 N4 O5 S | | SMILES: | CN[S](=O)(=O)c1ccc(OC)c(NC(=O)CC2=NNC(=O)c3ccccc23)c1 | | InChi: | InChI=1S/C18H18N4O5S/c1-19-28(25,26)11-7-8-16(27-2)15(9-11)20-17(23)10-14-12-5-3-4-6-13(12)18(24)22-21-14/h3-9,19H,10H2,1-2H3,(H,20,23)(H,22,24) | | Definition date: | 2019-07-05 | | Last modified: | 2019-09-20 | | Release date: | 2019-09-25 | | Identifier: | ~{N}-[2-methoxy-5-(methylsulfamoyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide |
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 | | KZ8 | | Name: | ~{N}-[2-methoxy-5-(phenylsulfamoyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide | | Formula: | C23 H20 N4 O5 S | | SMILES: | COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)Nc4ccccc4 | | InChi: | InChI=1S/C23H20N4O5S/c1-32-21-12-11-16(33(30,31)27-15-7-3-2-4-8-15)13-20(21)24-22(28)14-19-17-9-5-6-10-18(17)23(29)26-25-19/h2-13,27H,14H2,1H3,(H,24,28)(H,26,29) | | Definition date: | 2019-07-06 | | Last modified: | 2019-09-20 | | Release date: | 2019-09-25 | | Identifier: | ~{N}-[2-methoxy-5-(phenylsulfamoyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide |
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 | | KZK | | Name: | ~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(1~{H}-indol-3-yl)ethanamide | | Formula: | C23 H27 N3 O4 S | | SMILES: | COc1ccc(cc1NC(=O)Cc2c[nH]c3ccccc23)[S](=O)(=O)N4CCCCCC4 | | InChi: | InChI=1S/C23H27N3O4S/c1-30-22-11-10-18(31(28,29)26-12-6-2-3-7-13-26)15-21(22)25-23(27)14-17-16-24-20-9-5-4-8-19(17)20/h4-5,8-11,15-16,24H,2-3,6-7,12-14H2,1H3,(H,25,27) | | Definition date: | 2019-07-06 | | Last modified: | 2019-09-20 | | Release date: | 2019-09-25 | | Identifier: | ~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(1~{H}-indol-3-yl)ethanamide |
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 | | KZN | | Name: | ~{N}-[5-(3,4-dihydro-1~{H}-isoquinolin-2-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide | | Formula: | C26 H24 N4 O5 S | | SMILES: | COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)N4CCc5ccccc5C4 | | InChi: | InChI=1S/C26H24N4O5S/c1-35-24-11-10-19(36(33,34)30-13-12-17-6-2-3-7-18(17)16-30)14-23(24)27-25(31)15-22-20-8-4-5-9-21(20)26(32)29-28-22/h2-11,14H,12-13,15-16H2,1H3,(H,27,31)(H,29,32) | | Definition date: | 2019-07-08 | | Last modified: | 2019-09-20 | | Release date: | 2019-09-25 | | Identifier: | ~{N}-[5-(3,4-dihydro-1~{H}-isoquinolin-2-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide |
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 | | KZT | | Name: | ~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-quinolin-4-yl-ethanamide | | Formula: | C24 H27 N3 O4 S | | SMILES: | COc1ccc(cc1NC(=O)Cc2ccnc3ccccc23)[S](=O)(=O)N4CCCCCC4 | | InChi: | InChI=1S/C24H27N3O4S/c1-31-23-11-10-19(32(29,30)27-14-6-2-3-7-15-27)17-22(23)26-24(28)16-18-12-13-25-21-9-5-4-8-20(18)21/h4-5,8-13,17H,2-3,6-7,14-16H2,1H3,(H,26,28) | | Definition date: | 2019-07-08 | | Last modified: | 2019-09-20 | | Release date: | 2019-09-25 | | Identifier: | ~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-quinolin-4-yl-ethanamide |
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 | | L0K | | Name: | ~{N}-[2-methoxy-5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide | | Formula: | C27 H26 N4 O5 S | | SMILES: | COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)N4CCc5ccccc5CC4 | | InChi: | InChI=1S/C27H26N4O5S/c1-36-25-11-10-20(37(34,35)31-14-12-18-6-2-3-7-19(18)13-15-31)16-24(25)28-26(32)17-23-21-8-4-5-9-22(21)27(33)30-29-23/h2-11,16H,12-15,17H2,1H3,(H,28,32)(H,30,33) | | Definition date: | 2019-07-09 | | Last modified: | 2019-09-20 | | Release date: | 2019-09-25 | | Identifier: | ~{N}-[2-methoxy-5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide |
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 | | L0T | | Name: | 8-acetamido-2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-carboxy-4-sulfonato-quinolin-8-yl)carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]quinoline-4-sulfonate | | Formula: | C82 H44 N16 O34 S8 | | SMILES: | CC(=O)Nc1cccc2c(cc(nc12)C(=O)Nc3cccc4c(cc(nc34)C(=O)Nc5cccc6c(cc(nc56)C(=O)Nc7cccc8c(cc(nc78)C(=O)Nc9cccc%10c(cc(nc9%10)C(=O)Nc%11cccc%12c(cc(nc%11%12)C(=O)Nc%13cccc%14c(cc(nc%13%14)C(=O)Nc%15cccc%16c(cc(nc%15%16)C(O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O | | InChi: | InChI=1S/C82H52N16O34S8/c1-34(99)83-43-18-2-10-35-59(133(109,110)111)26-51(84-67(35)43)75(100)92-44-19-3-11-36-60(134(112,113)114)27-52(85-68(36)44)76(101)93-45-20-4-12-37-61(135(115,116)117)28-53(86-69(37)45)77(102)94-46-21-5-13-38-62(136(118,119)120)29-54(87-70(38)46)78(103)95-47-22-6-14-39-63(137(121,122)123)30-55(88-71(39)47)79(104)96-48-23-7-15-40-64(138(124,125)126)31-56(89-72(40)48)80(105)97-49-24-8-16-41-65(139(127,128)129)32-57(90-73(41)49)81(106)98-50-25-9-17-42-66(140(130,131)132)33-58(82(107)108)91-74(42)50/h2-33H,1H3,(H,83,99)(H,92,100)(H,93,101)(H,94,102)(H,95,103)(H,96,104)(H,97,105)(H,98,106)(H,107,108)(H,109,110,111)(H,112,113,114)(H,115,116,117)(H,118,119,120)(H,121,122,123)(H,124,125,126)(H,127,128,129)(H,130,131,132)/p-8 | | Definition date: | 2019-07-11 | | Last modified: | 2019-09-20 | | Release date: | 2019-09-25 | | Identifier: | 8-acetamido-2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-carboxy-4-sulfonato-quinolin-8-yl)carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]quinoline-4-sulfonate |
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 | | L0W | | Name: | lipopolysaccharide fragment | | Formula: | C95 H182 N2 O25 P2 | | SMILES: | CCCCCCCCCCCCCC(=O)O[CH](CCCCCCCCCCC)CC(=O)O[CH]1[CH](NC(=O)C[CH](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[CH](OC[CH](CO)O[CH](O[P](O)(O)=O)[CH](COC(=O)C[CH](O)CCCCCCCCCCC)NC(=O)C[CH](O)CCCCCCCCCCC)O[CH](COC)[CH]1O[P](O)(O)=O | | InChi: | InChI=1S/C95H182N2O25P2/c1-8-14-20-26-32-38-39-45-51-57-63-69-88(104)117-81(67-61-55-49-43-36-30-24-18-12-5)73-90(106)120-93-91(97-86(102)72-80(66-60-54-48-42-35-29-23-17-11-4)116-87(103)68-62-56-50-44-37-31-25-19-13-6)95(119-84(77-113-7)92(93)121-123(107,108)109)115-75-82(74-98)118-94(122-124(110,111)112)83(96-85(101)70-78(99)64-58-52-46-40-33-27-21-15-9-2)76-114-89(105)71-79(100)65-59-53-47-41-34-28-22-16-10-3/h78-84,91-95,98-100H,8-77H2,1-7H3,(H,96,101)(H,97,102)(H2,107,108,109)(H2,110,111,112)/t78-,79-,80-,81-,82+,83-,84-,91-,92-,93-,94-,95-/m1/s1 | | Definition date: | 2019-07-11 | | Last modified: | 2019-09-20 | | Release date: | 2019-09-25 | | Identifier: | [(2~{R},3~{R})-3-[(2~{S})-1-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-(methoxymethyl)-5-phosphonooxy-4-[(3~{R})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]oxy-3-oxidanyl-propan-2-yl]oxy-2-[[(3~{R})-3-oxidanyltetradecanoyl]amino]-3-phosphonooxy-propyl] (3~{R})-3-oxidanyltetradecanoate |
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 | | J48 | | Name: | CMBL3a | | Formula: | C26 H26 N7 O4 | | SMILES: | O=C1Nc2ccc3ccc(C[NH2+]Cc4ccc5ccc(NC(=O)OCCC=CCCO1)nc5n4)nc3n2 | | InChi: | InChI=1S/C26H25N7O4/c34-25-32-21-11-7-17-5-9-19(28-23(17)30-21)15-27-16-20-10-6-18-8-12-22(31-24(18)29-20)33-26(35)37-14-4-2-1-3-13-36-25/h1-2,5-12,27H,3-4,13-16H2,(H,28,30,32,34)(H,29,31,33,35)/p+1/b2-1+ | | Definition date: | 2019-01-22 | | Last modified: | 2019-09-20 | | Release date: | 2019-09-25 |
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 | | J4H | | Name: | CMBL4 | | Formula: | C26 H29 N8 O4 | | SMILES: | O=C1Nc2ccc3ccc(C[NH2+]Cc4ccc5ccc(NC(=O)OCCCNCCCO1)nc5n4)nc3n2 | | InChi: | InChI=1S/C26H28N8O4/c35-25-33-21-9-5-17-3-7-19(29-23(17)31-21)15-28-16-20-8-4-18-6-10-22(32-24(18)30-20)34-26(36)38-14-2-12-27-11-1-13-37-25/h3-10,27-28H,1-2,11-16H2,(H,29,31,33,35)(H,30,32,34,36)/p+1 | | Definition date: | 2019-01-24 | | Last modified: | 2019-09-20 | | Release date: | 2019-09-25 |
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 | | GCE | | Name: | (2~{S})-2-(3-azanylpropyl)-5-[2,5-bis(fluoranyl)phenyl]-~{N}-methoxy-~{N}-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide | | Formula: | C20 H22 F2 N4 O2 S | | SMILES: | CON(C)C(=O)N1N=C(S[C]1(CCCN)c2ccccc2)c3cc(F)ccc3F | | InChi: | InChI=1S/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3/t20-/m0/s1 | | Definition date: | 2018-09-12 | | Last modified: | 2019-09-20 | | Release date: | 2019-09-25 | | Identifier: | (2~{S})-2-(3-azanylpropyl)-5-[2,5-bis(fluoranyl)phenyl]-~{N}-methoxy-~{N}-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide |
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