 | | QJ0 | | Name: | 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(1H-tetrazol-5-yl)sulfanyl]ethan-1-one | | Formula: | C10 H7 Br N6 O S | | SMILES: | O=C(CSc1nnn[NH]1)c1c[NH]c2ncc(Br)cc21 | | InChi: | InChI=1S/C10H7BrN6OS/c11-5-1-6-7(3-13-9(6)12-2-5)8(18)4-19-10-14-16-17-15-10/h1-3H,4H2,(H,12,13)(H,14,15,16,17) | | Definition date: | 2022-06-14 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(1H-tetrazol-5-yl)sulfanyl]ethan-1-one |
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 | | RD6 | | Name: | (8S)-6-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid | | Formula: | C18 H16 Br F N4 O2 | | SMILES: | O=C(O)C1(F)CN(CC21CCC2)c1ncnc2[NH]c3cc(Br)ccc3c12 | | InChi: | InChI=1S/C18H16BrFN4O2/c19-10-2-3-11-12(6-10)23-14-13(11)15(22-9-21-14)24-7-17(4-1-5-17)18(20,8-24)16(25)26/h2-3,6,9H,1,4-5,7-8H2,(H,25,26)(H,21,22,23)/t18-/m0/s1 | | Definition date: | 2022-06-22 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | (8S)-6-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid |
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 | | RDN | | Name: | (8R)-6-(9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid | | Formula: | C18 H18 N4 O2 | | SMILES: | O=C(O)C1CN(CC21CCC2)c1ncnc2[NH]c3ccccc3c12 | | InChi: | InChI=1S/C18H18N4O2/c23-17(24)12-8-22(9-18(12)6-3-7-18)16-14-11-4-1-2-5-13(11)21-15(14)19-10-20-16/h1-2,4-5,10,12H,3,6-9H2,(H,23,24)(H,19,20,21)/t12-/m1/s1 | | Definition date: | 2022-06-22 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | (8R)-6-(9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid |
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 | | QYO | | Name: | (1S,3R)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclopentan-1-ol | | Formula: | C15 H15 F N4 O | | SMILES: | OC1CCC(C1)Nc1ncnc2[NH]c3cc(F)ccc3c12 | | InChi: | InChI=1S/C15H15FN4O/c16-8-1-4-11-12(5-8)20-15-13(11)14(17-7-18-15)19-9-2-3-10(21)6-9/h1,4-5,7,9-10,21H,2-3,6H2,(H2,17,18,19,20)/t9-,10+/m1/s1 | | Definition date: | 2022-06-14 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | (1S,3R)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclopentan-1-ol |
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 | | RDU | | Name: | [(6R)-8-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-6-yl]methanol | | Formula: | C18 H19 F N4 O2 | | SMILES: | Fc1ccc2c3c([NH]c2c1)ncnc3N1CC2(CCC2)OC(C1)CO | | InChi: | InChI=1S/C18H19FN4O2/c19-11-2-3-13-14(6-11)22-16-15(13)17(21-10-20-16)23-7-12(8-24)25-18(9-23)4-1-5-18/h2-3,6,10,12,24H,1,4-5,7-9H2,(H,20,21,22)/t12-/m1/s1 | | Definition date: | 2022-06-22 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | [(6R)-8-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-6-yl]methanol |
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 | | QJU | | Name: | 7-fluoro-4-{(3R)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-9H-pyrimido[4,5-b]indole | | Formula: | C19 H19 F N6 O | | SMILES: | Cc1nc(CC2CN(CCC2)c2ncnc3[NH]c4cc(F)ccc4c32)on1 | | InChi: | InChI=1S/C19H19FN6O/c1-11-23-16(27-25-11)7-12-3-2-6-26(9-12)19-17-14-5-4-13(20)8-15(14)24-18(17)21-10-22-19/h4-5,8,10,12H,2-3,6-7,9H2,1H3,(H,21,22,24)/t12-/m1/s1 | | Definition date: | 2022-06-14 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | 7-fluoro-4-{(3R)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-9H-pyrimido[4,5-b]indole |
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 | | QYU | | Name: | (1R,3S)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclopentan-1-ol | | Formula: | C15 H15 F N4 O | | SMILES: | OC1CCC(C1)Nc1ncnc2[NH]c3cc(F)ccc3c12 | | InChi: | InChI=1S/C15H15FN4O/c16-8-1-4-11-12(5-8)20-15-13(11)14(17-7-18-15)19-9-2-3-10(21)6-9/h1,4-5,7,9-10,21H,2-3,6H2,(H2,17,18,19,20)/t9-,10+/m0/s1 | | Definition date: | 2022-06-14 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | (1R,3S)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclopentan-1-ol |
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 | | QK6 | | Name: | [(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid | | Formula: | C16 H15 F N4 O3 | | SMILES: | O=C(O)CC1CN(CCO1)c1ncnc2[NH]c3cc(F)ccc3c12 | | InChi: | InChI=1S/C16H15FN4O3/c17-9-1-2-11-12(5-9)20-15-14(11)16(19-8-18-15)21-3-4-24-10(7-21)6-13(22)23/h1-2,5,8,10H,3-4,6-7H2,(H,22,23)(H,18,19,20)/t10-/m1/s1 | | Definition date: | 2022-06-14 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | [(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid |
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 | | QZ6 | | Name: | (2R)-2-{[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione | | Formula: | C14 H13 F N4 O2 S | | SMILES: | O=S1(=O)CCC1CNc1ncnc2[NH]c3cc(F)ccc3c12 | | InChi: | InChI=1S/C14H13FN4O2S/c15-8-1-2-10-11(5-8)19-14-12(10)13(17-7-18-14)16-6-9-3-4-22(9,20)21/h1-2,5,7,9H,3-4,6H2,(H2,16,17,18,19)/t9-/m1/s1 | | Definition date: | 2022-06-14 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | (2R)-2-{[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione |
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 | | QKC | | Name: | 7-fluoro-4-[(3R)-3-(methanesulfonyl)piperidin-1-yl]-9H-pyrimido[4,5-b]indole | | Formula: | C16 H17 F N4 O2 S | | SMILES: | CS(=O)(=O)C1CCCN(C1)c1ncnc2[NH]c3cc(F)ccc3c12 | | InChi: | InChI=1S/C16H17FN4O2S/c1-24(22,23)11-3-2-6-21(8-11)16-14-12-5-4-10(17)7-13(12)20-15(14)18-9-19-16/h4-5,7,9,11H,2-3,6,8H2,1H3,(H,18,19,20)/t11-/m1/s1 | | Definition date: | 2022-06-14 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | 7-fluoro-4-[(3R)-3-(methanesulfonyl)piperidin-1-yl]-9H-pyrimido[4,5-b]indole |
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 | | QZF | | Name: | (8R)-8-fluoro-6-(9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid | | Formula: | C18 H17 F N4 O2 | | SMILES: | O=C(O)C1(F)CN(CC21CCC2)c1ncnc2[NH]c3ccccc3c12 | | InChi: | InChI=1S/C18H17FN4O2/c19-18(16(24)25)9-23(8-17(18)6-3-7-17)15-13-11-4-1-2-5-12(11)22-14(13)20-10-21-15/h1-2,4-5,10H,3,6-9H2,(H,24,25)(H,20,21,22)/t18-/m1/s1 | | Definition date: | 2022-06-14 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | (8R)-8-fluoro-6-(9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid |
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 | | QZO | | Name: | (1S,6R,7S)-3-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid | | Formula: | C17 H15 F N4 O2 | | SMILES: | O=C(O)C1C2CCN(CC12)c1ncnc2[NH]c3cc(F)ccc3c12 | | InChi: | InChI=1S/C17H15FN4O2/c18-8-1-2-10-12(5-8)21-15-14(10)16(20-7-19-15)22-4-3-9-11(6-22)13(9)17(23)24/h1-2,5,7,9,11,13H,3-4,6H2,(H,23,24)(H,19,20,21)/t9-,11+,13+/m1/s1 | | Definition date: | 2022-06-14 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | (1S,6R,7S)-3-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid |
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 | | RSR | | Name: | (8R)-6-(2-amino-7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid | | Formula: | C18 H17 F2 N5 O2 | | SMILES: | O=C(O)C1(F)CN(CC21CCC2)c1nc(N)nc2[NH]c3cc(F)ccc3c12 | | InChi: | InChI=1S/C18H17F2N5O2/c19-9-2-3-10-11(6-9)22-13-12(10)14(24-16(21)23-13)25-7-17(4-1-5-17)18(20,8-25)15(26)27/h2-3,6H,1,4-5,7-8H2,(H,26,27)(H3,21,22,23,24)/t18-/m1/s1 | | Definition date: | 2022-06-23 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | (8R)-6-(2-amino-7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid |
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 | | QZX | | Name: | (1R,6S,7R)-3-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid | | Formula: | C17 H15 F N4 O2 | | SMILES: | O=C(O)C1C2CCN(CC12)c1ncnc2[NH]c3cc(F)ccc3c12 | | InChi: | InChI=1S/C17H15FN4O2/c18-8-1-2-10-12(5-8)21-15-14(10)16(20-7-19-15)22-4-3-9-11(6-22)13(9)17(23)24/h1-2,5,7,9,11,13H,3-4,6H2,(H,23,24)(H,19,20,21)/t9-,11+,13+/m0/s1 | | Definition date: | 2022-06-14 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | (1R,6S,7R)-3-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid |
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 | | RF0 | | Name: | [(2S,6S)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-methoxymorpholin-2-yl]methanol | | Formula: | C16 H17 F N4 O3 | | SMILES: | COC1CN(CC(CO)O1)c1ncnc2[NH]c3cc(F)ccc3c12 | | InChi: | InChI=1S/C16H17FN4O3/c1-23-13-6-21(5-10(7-22)24-13)16-14-11-3-2-9(17)4-12(11)20-15(14)18-8-19-16/h2-4,8,10,13,22H,5-7H2,1H3,(H,18,19,20)/t10-,13-/m0/s1 | | Definition date: | 2022-06-22 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | [(2S,6S)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-methoxymorpholin-2-yl]methanol |
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 | | R0A | | Name: | [(6S)-8-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-6-yl]acetic acid | | Formula: | C19 H19 F N4 O3 | | SMILES: | Fc1ccc2c3c([NH]c2c1)ncnc3N1CC2(CCC2)OC(C1)CC(=O)O | | InChi: | InChI=1S/C19H19FN4O3/c20-11-2-3-13-14(6-11)23-17-16(13)18(22-10-21-17)24-8-12(7-15(25)26)27-19(9-24)4-1-5-19/h2-3,6,10,12H,1,4-5,7-9H2,(H,25,26)(H,21,22,23)/t12-/m0/s1 | | Definition date: | 2022-06-14 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | [(6S)-8-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-6-yl]acetic acid |
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 | | RT5 | | Name: | (8S)-6-(2-amino-7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid | | Formula: | C18 H17 F2 N5 O2 | | SMILES: | O=C(O)C1(F)CN(CC21CCC2)c1nc(N)nc2[NH]c3cc(F)ccc3c12 | | InChi: | InChI=1S/C18H17F2N5O2/c19-9-2-3-10-11(6-9)22-13-12(10)14(24-16(21)23-13)25-7-17(4-1-5-17)18(20,8-25)15(26)27/h2-3,6H,1,4-5,7-8H2,(H,26,27)(H3,21,22,23,24)/t18-/m0/s1 | | Definition date: | 2022-06-23 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | (8S)-6-(2-amino-7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid |
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 | | R0H | | Name: | methyl (3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-(hydroxymethyl)pyrrolidine-3-carboxylate | | Formula: | C17 H17 F N4 O3 | | SMILES: | O=C(OC)C1(CCN(C1)c1ncnc2[NH]c3cc(F)ccc3c12)CO | | InChi: | InChI=1S/C17H17FN4O3/c1-25-16(24)17(8-23)4-5-22(7-17)15-13-11-3-2-10(18)6-12(11)21-14(13)19-9-20-15/h2-3,6,9,23H,4-5,7-8H2,1H3,(H,19,20,21)/t17-/m1/s1 | | Definition date: | 2022-06-14 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | methyl (3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-(hydroxymethyl)pyrrolidine-3-carboxylate |
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 | | R0L | | Name: | (2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholine-2-carboxylic acid | | Formula: | C15 H13 F N4 O3 | | SMILES: | O=C(O)C1CN(CCO1)c1ncnc2[NH]c3cc(F)ccc3c12 | | InChi: | InChI=1S/C15H13FN4O3/c16-8-1-2-9-10(5-8)19-13-12(9)14(18-7-17-13)20-3-4-23-11(6-20)15(21)22/h1-2,5,7,11H,3-4,6H2,(H,21,22)(H,17,18,19)/t11-/m1/s1 | | Definition date: | 2022-06-14 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | (2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholine-2-carboxylic acid |
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 | | R0R | | Name: | (8R)-8-fluoro-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-2-oxa-6-azaspiro[3.4]octane-8-carboxylic acid | | Formula: | C17 H14 F2 N4 O3 | | SMILES: | O=C(O)C1(F)CN(CC21COC2)c1ncnc2[NH]c3cc(F)ccc3c12 | | InChi: | InChI=1S/C17H14F2N4O3/c18-9-1-2-10-11(3-9)22-13-12(10)14(21-8-20-13)23-4-16(6-26-7-16)17(19,5-23)15(24)25/h1-3,8H,4-7H2,(H,24,25)(H,20,21,22)/t17-/m1/s1 | | Definition date: | 2022-06-14 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | (8R)-8-fluoro-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-2-oxa-6-azaspiro[3.4]octane-8-carboxylic acid |
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 | | R0W | | Name: | (8S)-8-fluoro-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-2-oxa-6-azaspiro[3.4]octane-8-carboxylic acid | | Formula: | C17 H14 F2 N4 O3 | | SMILES: | O=C(O)C1(F)CN(CC21COC2)c1ncnc2[NH]c3cc(F)ccc3c12 | | InChi: | InChI=1S/C17H14F2N4O3/c18-9-1-2-10-11(3-9)22-13-12(10)14(21-8-20-13)23-4-16(6-26-7-16)17(19,5-23)15(24)25/h1-3,8H,4-7H2,(H,24,25)(H,20,21,22)/t17-/m0/s1 | | Definition date: | 2022-06-14 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | (8S)-8-fluoro-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-2-oxa-6-azaspiro[3.4]octane-8-carboxylic acid |
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 | | 3IQ | | Name: | (3R)-3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-1-ium | | Formula: | C13 H16 N3 | | SMILES: | CC1C=C(C[NH2+]C1)c1c[NH]c2ncccc21 | | InChi: | InChI=1S/C13H15N3/c1-9-5-10(7-14-6-9)12-8-16-13-11(12)3-2-4-15-13/h2-5,8-9,14H,6-7H2,1H3,(H,15,16)/p+1/t9-/m1/s1 | | Definition date: | 2021-07-06 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | (3R)-3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-1-ium |
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 | | 4IL | | Name: | 13-Oxofumitremorgin B | | Formula: | C27 H31 N3 O5 | | SMILES: | COc1ccc2c(c1)n(CC=C(C)C)c3[CH](C=C(C)C)N4C(=O)[CH]5CCCN5C(=O)[C]4(O)C(=O)c23 | | InChi: | InChI=1S/C27H31N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,34H,6-7,11-12H2,1-5H3/t19-,21-,27+/m0/s1 | | Synonyms: | (1R,12S,15S)-1-hydroxy-7-methoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-2,14,20-trione | | Definition date: | 2022-02-02 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 |
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 | | P4V | | Name: | rotundine | | Formula: | C21 H25 N O4 | | SMILES: | COc1c2CN3CCc4cc(OC)c(OC)cc4C3Cc2ccc1OC | | InChi: | InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m1/s1 | | Definition date: | 2022-05-24 | | Last modified: | 2022-06-24 | | Release date: | 2022-06-29 | | Identifier: | (7R,13aR)-2,3,9,10-tetramethoxy-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinoline |
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 | | ZQV | | Name: | 5-({5-[(4'R)-4'-acetamido-2',3',4',5'-tetrahydro[1,1'-biphenyl]-4-yl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl}oxy)-2-methylbenzoic acid | | Formula: | C28 H25 Cl N4 O4 | | SMILES: | CC(=O)NC1CC=C(CC1)c1ccc(cc1)c1nc2nc(Oc3cc(C(=O)O)c(C)cc3)[NH]c2cc1Cl | | InChi: | InChI=1S/C28H25ClN4O4/c1-15-3-12-21(13-22(15)27(35)36)37-28-31-24-14-23(29)25(32-26(24)33-28)19-6-4-17(5-7-19)18-8-10-20(11-9-18)30-16(2)34/h3-8,12-14,20H,9-11H2,1-2H3,(H,30,34)(H,35,36)(H,31,32,33)/t20-/m0/s1 | | Definition date: | 2021-05-21 | | Last modified: | 2022-06-24 | | Release date: | 2022-06-29 | | Identifier: | 5-({5-[(4'R)-4'-acetamido-2',3',4',5'-tetrahydro[1,1'-biphenyl]-4-yl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl}oxy)-2-methylbenzoic acid |
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