 | | I9R | | Name: | 5,8-dimethoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazole | | Formula: | C10 H9 N3 O2 S | | SMILES: | COc1ccc(OC)c2n3cnnc3sc12 | | InChi: | InChI=1S/C10H9N3O2S/c1-14-6-3-4-7(15-2)9-8(6)13-5-11-12-10(13)16-9/h3-5H,1-2H3 | | Definition date: | 2022-03-03 | | Last modified: | 2023-01-20 | | Release date: | 2023-01-25 | | Identifier: | 5,8-dimethoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazole |
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 | | IAJ | | Name: | 8-methoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazole | | Formula: | C9 H7 N3 O S | | SMILES: | COc1cccc2sc3nncn3c12 | | InChi: | InChI=1S/C9H7N3OS/c1-13-6-3-2-4-7-8(6)12-5-10-11-9(12)14-7/h2-5H,1H3 | | Definition date: | 2022-03-03 | | Last modified: | 2023-01-20 | | Release date: | 2023-01-25 | | Identifier: | 8-methoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazole |
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 | | IAO | | Name: | 5,8-dimethoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-amine | | Formula: | C10 H10 N4 O2 S | | SMILES: | COc1ccc(OC)c2n3c(N)nnc3sc12 | | InChi: | InChI=1S/C10H10N4O2S/c1-15-5-3-4-6(16-2)8-7(5)14-9(11)12-13-10(14)17-8/h3-4H,1-2H3,(H2,11,12) | | Definition date: | 2022-03-03 | | Last modified: | 2023-01-20 | | Release date: | 2023-01-25 | | Identifier: | 5,8-dimethoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-amine |
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 | | IAW | | Name: | 6-methoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazole | | Formula: | C9 H7 N3 O S | | SMILES: | COc1ccc2n3cnnc3sc2c1 | | InChi: | InChI=1S/C9H7N3OS/c1-13-6-2-3-7-8(4-6)14-9-11-10-5-12(7)9/h2-5H,1H3 | | Definition date: | 2022-03-04 | | Last modified: | 2023-01-20 | | Release date: | 2023-01-25 | | Identifier: | 6-methoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazole |
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 | | I1B | | Name: | 6,8-dimethyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole | | Formula: | C10 H9 N3 S | | SMILES: | Cc1cc(C)c2n3cnnc3sc2c1 | | InChi: | InChI=1S/C10H9N3S/c1-6-3-7(2)9-8(4-6)14-10-12-11-5-13(9)10/h3-5H,1-2H3 | | Synonyms: | 5,7-Dimethyl(1,2,4)triazolo(3,4-b)(1,3)benzothiazole | | Definition date: | 2022-02-08 | | Last modified: | 2023-01-20 | | Release date: | 2023-01-25 | | Identifier: | 6,8-dimethyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole |
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 | | I1Q | | Name: | 6-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole | | Formula: | C9 H7 N3 S | | SMILES: | Cc1ccc2n3cnnc3sc2c1 | | InChi: | InChI=1S/C9H7N3S/c1-6-2-3-7-8(4-6)13-9-11-10-5-12(7)9/h2-5H,1H3 | | Synonyms: | 7-Methyl(1,2,4)triazolo(3,4-b)(1,3)benzothiazole | | Definition date: | 2022-02-08 | | Last modified: | 2023-01-20 | | Release date: | 2023-01-25 | | Identifier: | 6-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole |
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 | | SIV | | Name: | (3aS,6S,6aR)-3,3,3a,6-tetrahydroxytetrahydrofuro[3,2-b]furan-2(3H)-one (non-preferred name) | | Formula: | C6 H8 O7 | | SMILES: | OC1COC2(O)C1OC(=O)C2(O)O | | InChi: | InChI=1S/C6H8O7/c7-2-1-12-6(11)3(2)13-4(8)5(6,9)10/h2-3,7,9-11H,1H2/t2-,3+,6-/m0/s1 | | Definition date: | 2022-07-05 | | Last modified: | 2023-01-13 | | Release date: | 2023-01-18 | | Identifier: | (3aS,6S,6aR)-3,3,3a,6-tetrahydroxytetrahydrofuro[3,2-b]furan-2(3H)-one (non-preferred name) |
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 | | KC3 | | Name: | 3-methyl-6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine | | Formula: | C12 H17 N5 | | SMILES: | CC1CCN(CC1)c2ccc3nnc(C)n3n2 | | InChi: | InChI=1S/C12H17N5/c1-9-5-7-16(8-6-9)12-4-3-11-14-13-10(2)17(11)15-12/h3-4,9H,5-8H2,1-2H3 | | Definition date: | 2022-09-14 | | Last modified: | 2023-01-13 | | Release date: | 2023-01-18 | | Identifier: | 3-methyl-6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine |
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 | | KCL | | Name: | ~{N}-[2-(1~{H}-indol-3-yl)ethyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine | | Formula: | C16 H16 N6 | | SMILES: | Cc1nnc2ccc(NCCc3c[nH]c4ccccc34)nn12 | | InChi: | InChI=1S/C16H16N6/c1-11-19-20-16-7-6-15(21-22(11)16)17-9-8-12-10-18-14-5-3-2-4-13(12)14/h2-7,10,18H,8-9H2,1H3,(H,17,21) | | Definition date: | 2022-09-14 | | Last modified: | 2023-01-13 | | Release date: | 2023-01-18 | | Identifier: | ~{N}-[2-(1~{H}-indol-3-yl)ethyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine |
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 | | EX9 | | Name: | 3-(dimethylamino)-~{N}-[4-[4-(4-fluorophenyl)-5-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]cyclohexyl]propane-1-sulfonamide | | Formula: | C27 H33 F N6 O2 S | | SMILES: | CN(C)CCC[S](=O)(=O)N[CH]1CC[CH](CC1)n2cnc(c3ccc(F)cc3)c2c4ccnc5[nH]ccc45 | | InChi: | InChI=1S/C27H33FN6O2S/c1-33(2)16-3-17-37(35,36)32-21-8-10-22(11-9-21)34-18-31-25(19-4-6-20(28)7-5-19)26(34)23-12-14-29-27-24(23)13-15-30-27/h4-7,12-15,18,21-22,32H,3,8-11,16-17H2,1-2H3,(H,29,30)/t21-,22+ | | Definition date: | 2022-01-17 | | Last modified: | 2023-01-13 | | Release date: | 2023-01-18 | | Identifier: | 3-(dimethylamino)-~{N}-[4-[4-(4-fluorophenyl)-5-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]cyclohexyl]propane-1-sulfonamide |
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 | | EYI | | Name: | 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine | | Formula: | C22 H21 F N4 | | SMILES: | Fc1ccc(cc1)c2ncn(C3CCCCC3)c2c4ccnc5[nH]ccc45 | | InChi: | InChI=1S/C22H21FN4/c23-16-8-6-15(7-9-16)20-21(18-10-12-24-22-19(18)11-13-25-22)27(14-26-20)17-4-2-1-3-5-17/h6-14,17H,1-5H2,(H,24,25) | | Definition date: | 2022-01-17 | | Last modified: | 2023-01-13 | | Release date: | 2023-01-18 | | Identifier: | 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine |
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 | | EZQ | | Name: | 4-[5-(4-fluorophenyl)-3-(pyridin-4-ylmethyl)imidazol-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine | | Formula: | C22 H16 F N5 | | SMILES: | Fc1ccc(cc1)c2ncn(Cc3ccncc3)c2c4ccnc5[nH]ccc45 | | InChi: | InChI=1S/C22H16FN5/c23-17-3-1-16(2-4-17)20-21(18-7-11-25-22-19(18)8-12-26-22)28(14-27-20)13-15-5-9-24-10-6-15/h1-12,14H,13H2,(H,25,26) | | Definition date: | 2022-01-17 | | Last modified: | 2023-01-13 | | Release date: | 2023-01-18 | | Identifier: | 4-[5-(4-fluorophenyl)-3-(pyridin-4-ylmethyl)imidazol-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine |
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 | | P8O | | Name: | (1~{S})-1'-[5-[2-(trifluoromethyl)pyridin-3-yl]sulfanyl-3~{H}-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine | | Formula: | C24 H22 F3 N7 S | | SMILES: | N[CH]1c2ccccc2CC13CCN(CC3)c4[nH]c5nc(Sc6cccnc6C(F)(F)F)cnc5n4 | | InChi: | InChI=1S/C24H22F3N7S/c25-24(26,27)19-16(6-3-9-29-19)35-17-13-30-20-21(31-17)33-22(32-20)34-10-7-23(8-11-34)12-14-4-1-2-5-15(14)18(23)28/h1-6,9,13,18H,7-8,10-12,28H2,(H,30,31,32,33)/t18-/m1/s1 | | Definition date: | 2022-10-03 | | Last modified: | 2023-01-13 | | Release date: | 2023-01-18 | | Identifier: | (1~{S})-1'-[5-[2-(trifluoromethyl)pyridin-3-yl]sulfanyl-3~{H}-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine |
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 | | 81D | | Name: | (S)-3-(Aminomethyl)-4-chloro-7-(2-hydroxyethoxy)benzo[c][1,2]oxaborol-1(3H)-ol | | Formula: | C20 H24 B Cl N6 O10 P | | SMILES: | NC[CH]1O[B-]2(O[CH]3[CH](CO[P](O)(O)=O)O[CH]([CH]3O2)n4cnc5c(N)ncnc45)c6c(OCCO)ccc(Cl)c16 | | InChi: | InChI=1S/C20H24BClN6O10P/c22-9-1-2-10(33-4-3-29)14-13(9)11(5-23)36-21(14)37-16-12(6-34-39(30,31)32)35-20(17(16)38-21)28-8-27-15-18(24)25-7-26-19(15)28/h1-2,7-8,11-12,16-17,20,29H,3-6,23H2,(H2,24,25,26)(H2,30,31,32)/q-1/t11-,12-,16-,17-,20-,21+/m1/s1 | | Synonyms: | [(1R,5S,6R,8R,9'S)-9'-(aminomethyl)-8-(6-aminopurin-9-yl)-2'-chloranyl-5'-(2-hydroxyethyloxy)spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-6-yl]methyl dihydrogen phosphate | | Definition date: | 2021-09-21 | | Last modified: | 2023-01-13 | | Release date: | 2023-01-18 | | Identifier: | [(1~{R},5~{S},6~{R},8~{R},9'~{S})-9'-(aminomethyl)-8-(6-aminopurin-9-yl)-2'-chloranyl-5'-(2-hydroxyethyloxy)spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-6-yl]methyl dihydrogen phosphate |
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 | | JHO | | Name: | (2S)-2-[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-3-(1H-indol-3-yl)propan-1-ol | | Formula: | C18 H20 N6 O | | SMILES: | CCc1nnc2ccc(N[CH](CO)Cc3c[nH]c4ccccc34)nn12 | | InChi: | InChI=1S/C18H20N6O/c1-2-17-21-22-18-8-7-16(23-24(17)18)20-13(11-25)9-12-10-19-15-6-4-3-5-14(12)15/h3-8,10,13,19,25H,2,9,11H2,1H3,(H,20,23)/t13-/m0/s1 | | Definition date: | 2022-08-11 | | Last modified: | 2023-01-13 | | Release date: | 2023-01-18 | | Identifier: | (2~{S})-2-[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-3-(1~{H}-indol-3-yl)propan-1-ol |
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 | | JLX | | Name: | N-[2-(1H-indol-3-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine | | Formula: | C16 H13 F3 N6 | | SMILES: | FC(F)(F)c1nnc2ccc(NCCc3c[nH]c4ccccc34)nn12 | | InChi: | InChI=1S/C16H13F3N6/c17-16(18,19)15-23-22-14-6-5-13(24-25(14)15)20-8-7-10-9-21-12-4-2-1-3-11(10)12/h1-6,9,21H,7-8H2,(H,20,24) | | Definition date: | 2022-08-22 | | Last modified: | 2023-01-13 | | Release date: | 2023-01-18 | | Identifier: | ~{N}-[2-(1~{H}-indol-3-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine |
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 | | S9C | | Name: | 7-(6-fluoranylpyridin-3-yl)-5~{H}-pyrido[4,3-b]indole | | Formula: | C16 H10 F N3 | | SMILES: | Fc1ccc(cn1)c2ccc3c([nH]c4ccncc34)c2 | | InChi: | InChI=1S/C16H10FN3/c17-16-4-2-11(8-19-16)10-1-3-12-13-9-18-6-5-14(13)20-15(12)7-10/h1-9,20H | | Definition date: | 2022-12-14 | | Last modified: | 2023-01-06 | | Release date: | 2023-01-11 | | Identifier: | 7-(6-fluoranylpyridin-3-yl)-5~{H}-pyrido[4,3-b]indole |
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 | | KQO | | Name: | (2~{R},4~{R})-4-fluoranyl-1-[1-(4-methoxyphenyl)cyclohexyl]carbonyl-~{N}-(1~{H}-pyrazolo[4,3-b]pyridin-5-yl)pyrrolidine-2-carboxamide | | Formula: | C25 H28 F N5 O3 | | SMILES: | COc1ccc(cc1)C2(CCCCC2)C(=O)N3C[CH](F)C[CH]3C(=O)Nc4ccc5[nH]ncc5n4 | | InChi: | InChI=1S/C25H28FN5O3/c1-34-18-7-5-16(6-8-18)25(11-3-2-4-12-25)24(33)31-15-17(26)13-21(31)23(32)29-22-10-9-19-20(28-22)14-27-30-19/h5-10,14,17,21H,2-4,11-13,15H2,1H3,(H,27,30)(H,28,29,32)/t17-,21-/m1/s1 | | Definition date: | 2022-10-06 | | Last modified: | 2023-01-06 | | Release date: | 2023-01-11 | | Identifier: | (2~{R},4~{R})-4-fluoranyl-1-[1-(4-methoxyphenyl)cyclohexyl]carbonyl-~{N}-(1~{H}-pyrazolo[4,3-b]pyridin-5-yl)pyrrolidine-2-carboxamide |
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 | | OOX | | Name: | 14-hydroxy-3-methoxy-17-methyl-5beta-4,5-epoxymorphinan-6-one | | Formula: | C18 H21 N O4 | | SMILES: | O=C1CCC2(O)C3Cc4ccc(OC)c5OC1C2(CCN3C)c54 | | InChi: | InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1 | | Synonyms: | Oxycodone | | Definition date: | 2022-03-04 | | Last modified: | 2023-01-06 | | Release date: | 2023-01-11 | | Identifier: | 14-hydroxy-3-methoxy-17-methyl-5beta-4,5-epoxymorphinan-6-one |
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 | | WVE | | Name: | (3aS,4R,9bR)-4-(2-chloro-4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide | | Formula: | C18 H19 Cl N2 O3 S | | SMILES: | NS(=O)(=O)c1ccc2NC(C3CCCC3c2c1)c1ccc(O)cc1Cl | | InChi: | InChI=1S/C18H19ClN2O3S/c19-16-8-10(22)4-6-14(16)18-13-3-1-2-12(13)15-9-11(25(20,23)24)5-7-17(15)21-18/h4-9,12-13,18,21-22H,1-3H2,(H2,20,23,24)/t12-,13+,18-/m1/s1 | | Definition date: | 2022-10-21 | | Last modified: | 2022-12-23 | | Release date: | 2022-12-28 | | Identifier: | (3aS,4R,9bR)-4-(2-chloro-4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide |
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 | | WVR | | Name: | (3aR,4S,9bS)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide | | Formula: | C18 H20 N2 O3 S | | SMILES: | NS(=O)(=O)c1ccc2NC(C3CCCC3c2c1)c1ccc(O)cc1 | | InChi: | InChI=1S/C18H20N2O3S/c19-24(22,23)13-8-9-17-16(10-13)14-2-1-3-15(14)18(20-17)11-4-6-12(21)7-5-11/h4-10,14-15,18,20-21H,1-3H2,(H2,19,22,23)/t14-,15+,18+/m0/s1 | | Definition date: | 2022-10-21 | | Last modified: | 2022-12-23 | | Release date: | 2022-12-28 | | Identifier: | (3aR,4S,9bS)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide |
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 | | WVW | | Name: | (3aS,4R,9bR)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide | | Formula: | C18 H20 N2 O3 S | | SMILES: | NS(=O)(=O)c1ccc2NC(C3CCCC3c2c1)c1ccc(O)cc1 | | InChi: | InChI=1S/C18H20N2O3S/c19-24(22,23)13-8-9-17-16(10-13)14-2-1-3-15(14)18(20-17)11-4-6-12(21)7-5-11/h4-10,14-15,18,20-21H,1-3H2,(H2,19,22,23)/t14-,15+,18+/m1/s1 | | Definition date: | 2022-10-21 | | Last modified: | 2022-12-23 | | Release date: | 2022-12-28 | | Identifier: | (3aS,4R,9bR)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide |
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 | | AQR | | Name: | (2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid | | Formula: | C29 H38 O4 | | SMILES: | C1=C2C(C(C)=C(C1=O)O)=CC=C3C4(C(CCC23C)(C5C(CC4)(CCC(C5)(C(=O)O)C)C)C)C | | InChi: | InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1 | | Definition date: | 2018-11-20 | | Last modified: | 2022-12-23 | | Release date: | 2022-12-28 | | Identifier: | (2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid |
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 | | E2E | | Name: | 3-chloro-5-{1-[2-({5-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyridin-4-yl}amino)-2-oxoethyl]-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl}-2-hydroxybenzamide | | Formula: | C26 H23 Cl2 F N6 O4 | | SMILES: | NC(=O)c1cc(cc(Cl)c1O)c1cn(CC(=O)Nc2cc(ncc2Cl)N2CCOCC2C)c2nccc(F)c21 | | InChi: | InChI=1S/C26H23Cl2FN6O4/c1-13-12-39-5-4-35(13)21-8-20(18(28)9-32-21)33-22(36)11-34-10-16(23-19(29)2-3-31-26(23)34)14-6-15(25(30)38)24(37)17(27)7-14/h2-3,6-10,13,37H,4-5,11-12H2,1H3,(H2,30,38)(H,32,33,36)/t13-/m0/s1 | | Definition date: | 2021-12-01 | | Last modified: | 2022-12-09 | | Release date: | 2022-12-14 | | Identifier: | 3-chloro-5-{1-[2-({5-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyridin-4-yl}amino)-2-oxoethyl]-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl}-2-hydroxybenzamide |
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 | | NUC | | Name: | (2E)-3-[(7S)-7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide | | Formula: | C23 H24 N4 O3 | | SMILES: | NC1CCc2cc(cnc2NC1=O)/C=C/C(=O)N(C)Cc1oc2ccccc2c1C | | InChi: | InChI=1S/C23H24N4O3/c1-14-17-5-3-4-6-19(17)30-20(14)13-27(2)21(28)10-7-15-11-16-8-9-18(24)23(29)26-22(16)25-12-15/h3-7,10-12,18H,8-9,13,24H2,1-2H3,(H,25,26,29)/b10-7+/t18-/m0/s1 | | Definition date: | 2022-04-08 | | Last modified: | 2022-12-09 | | Release date: | 2022-12-14 | | Identifier: | (2E)-3-[(7S)-7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide |
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