 | | XSV | | Name: | 1-(trifluoromethyl)cyclobutyl [(2R,6S,12Z,13aS,14aR,16aS)-2-{[6-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy}-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate | | Formula: | C38 H44 F6 N6 O9 S | | SMILES: | C47C(NC(C1N(CC(C1)Oc3nc2c(cc(cc2)OC)nc3C(F)(F)F)C(C(CCCCCC=C4)NC(=O)OC5(CCC5)C(F)(F)F)=O)=O)(C(NS(C6(CC6)C)(=O)=O)=O)C7 | | InChi: | InChI=1S/C38H44F6N6O9S/c1-34(15-16-34)60(55,56)49-32(53)36-19-21(36)9-6-4-3-5-7-10-25(47-33(54)59-35(13-8-14-35)38(42,43)44)31(52)50-20-23(18-27(50)29(51)48-36)58-30-28(37(39,40)41)45-26-17-22(57-2)11-12-24(26)46-30/h6,9,11-12,17,21,23,25,27H,3-5,7-8,10,13-16,18-20H2,1-2H3,(H,47,54)(H,48,51)(H,49,53)/b9-6-/t21-,23-,25+,27+,36-/m1/s1 | | Synonyms: | NR02-59 | | Definition date: | 2021-01-12 | | Last modified: | 2021-08-27 | | Release date: | 2021-09-01 | | Identifier: | 1-(trifluoromethyl)cyclobutyl [(2R,6S,12Z,13aS,14aR,16aS)-2-{[6-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy}-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate |
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 | | XSY | | Name: | (1R,3r,5S)-bicyclo[3.1.0]hexan-3-yl [(2R,6S,12Z,13aS,14aR,16aS)-2-{[6-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy}-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate | | Formula: | C39 H47 F3 N6 O9 S | | SMILES: | C48C(NC(C1N(CC(C1)Oc3nc2c(cc(cc2)OC)nc3C(F)(F)F)C(C(CCCCCC=C4)NC(=O)OC5CC6C(C5)C6)=O)=O)(C(NS(C7(CC7)C)(=O)=O)=O)C8 | | InChi: | InChI=1S/C39H47F3N6O9S/c1-37(12-13-37)58(53,54)47-35(51)38-19-23(38)8-6-4-3-5-7-9-28(45-36(52)57-25-15-21-14-22(21)16-25)34(50)48-20-26(18-30(48)32(49)46-38)56-33-31(39(40,41)42)43-29-17-24(55-2)10-11-27(29)44-33/h6,8,10-11,17,21-23,25-26,28,30H,3-5,7,9,12-16,18-20H2,1-2H3,(H,45,52)(H,46,49)(H,47,51)/b8-6-/t21-,22+,23-,25+,26-,28+,30+,38-/m1/s1 | | Definition date: | 2021-01-12 | | Last modified: | 2021-08-27 | | Release date: | 2021-09-01 | | Identifier: | (1R,3r,5S)-bicyclo[3.1.0]hexan-3-yl [(2R,6S,12Z,13aS,14aR,16aS)-2-{[6-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy}-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate |
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 | | XT4 | | Name: | tert-butyl [(2R,6S,12Z,13aS,14aR,16aS)-2-{[6-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy}-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate | | Formula: | C37 H47 F3 N6 O9 S | | SMILES: | C15CC1(NC(C4CC(Oc3nc2c(cc(cc2)OC)nc3C(F)(F)F)CN4C(C(NC(OC(C)(C)C)=O)CCCCCC=C5)=O)=O)C(NS(C6(C)CC6)(=O)=O)=O | | InChi: | InChI=1S/C37H47F3N6O9S/c1-34(2,3)55-33(50)43-25-12-10-8-6-7-9-11-21-19-36(21,32(49)45-56(51,52)35(4)15-16-35)44-29(47)27-18-23(20-46(27)31(25)48)54-30-28(37(38,39)40)41-26-17-22(53-5)13-14-24(26)42-30/h9,11,13-14,17,21,23,25,27H,6-8,10,12,15-16,18-20H2,1-5H3,(H,43,50)(H,44,47)(H,45,49)/b11-9-/t21-,23-,25+,27+,36-/m1/s1 | | Definition date: | 2021-01-12 | | Last modified: | 2021-08-27 | | Release date: | 2021-09-01 | | Identifier: | tert-butyl [(2R,6S,12Z,13aS,14aR,16aS)-2-{[6-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy}-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate |
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 | | 2UI | | Name: | (3R,6R)-6-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-1,3-diol | | Formula: | C30 H54 O3 | | SMILES: | C[CH](CC[CH](O)CCO)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)CC(C)(C)O | | InChi: | InChI=1S/C30H54O3/c1-20(6-8-23(32)14-17-31)25-10-11-26-24-9-7-22-18-21(19-28(2,3)33)12-15-29(22,4)27(24)13-16-30(25,26)5/h20-27,31-33H,6-19H2,1-5H3/t20-,21-,22-,23-,24+,25-,26+,27+,29+,30-/m1/s1 | | Synonyms: | CAR-R | | Definition date: | 2021-06-23 | | Last modified: | 2021-08-27 | | Release date: | 2021-09-01 | | Identifier: | (3~{R},6~{R})-6-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]heptane-1,3-diol |
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 | | 2WV | | Name: | (3S,6R)-6-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-1,3-diol | | Formula: | C30 H54 O3 | | SMILES: | C[CH](CC[CH](O)CCO)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)CC(C)(C)O | | InChi: | InChI=1S/C30H54O3/c1-20(6-8-23(32)14-17-31)25-10-11-26-24-9-7-22-18-21(19-28(2,3)33)12-15-29(22,4)27(24)13-16-30(25,26)5/h20-27,31-33H,6-19H2,1-5H3/t20-,21-,22-,23+,24+,25-,26+,27+,29+,30-/m1/s1 | | Synonyms: | CAR-S | | Definition date: | 2021-06-23 | | Last modified: | 2021-08-27 | | Release date: | 2021-09-01 | | Identifier: | (3~{S},6~{R})-6-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]heptane-1,3-diol |
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 | | T0H | | Name: | (1R,3S,Z)-5-(2-((3aS,7aS,E)-1-(6-hydroxy-6-methylhept-1-en-1-ylidene)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol | | Formula: | C27 H40 O3 | | SMILES: | CC(C)(O)CCC[CH]=[C]=[C]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C | | InChi: | InChI=1S/C27H40O3/c1-19-21(17-23(28)18-25(19)29)12-11-20-9-8-16-27(4)22(13-14-24(20)27)10-6-5-7-15-26(2,3)30/h6,11-12,23-25,28-30H,1,5,7-9,13-18H2,2-4H3/b20-11+,21-12-/t10?,23-,24+,25+,27-/m1/s1 | | Synonyms: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-(6-methyl-6-oxidanyl-hept-1-enylidene)-2,3,3~{a},5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol | | Definition date: | 2020-12-09 | | Last modified: | 2021-08-27 | | Release date: | 2021-09-01 | | Identifier: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-(6-methyl-6-oxidanyl-hept-1-enylidene)-2,3,3~{a},5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
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 | | UDV | | Name: | 6'-(4-chlorophenyl)-1'-methyl-8'-(1-methyl-1H-pyrazol-4-yl)spiro[cyclopropane-1,4'-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine] | | Formula: | C23 H19 Cl N6 | | SMILES: | c4(C)nnc5C1(CC1)N=C(c2c(ccc(c2)c3cn(C)nc3)n45)c6ccc(cc6)Cl | | InChi: | InChI=1S/C23H19ClN6/c1-14-27-28-22-23(9-10-23)26-21(15-3-6-18(24)7-4-15)19-11-16(5-8-20(19)30(14)22)17-12-25-29(2)13-17/h3-8,11-13H,9-10H2,1-2H3 | | Definition date: | 2020-05-08 | | Last modified: | 2021-08-27 | | Release date: | 2021-09-01 | | Identifier: | 6'-(4-chlorophenyl)-1'-methyl-8'-(1-methyl-1H-pyrazol-4-yl)spiro[cyclopropane-1,4'-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine] |
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 | | PA1 | | Name: | 2-amino-2-deoxy-alpha-D-glucopyranose | | Formula: | C6 H13 N O5 | | SMILES: | OC1C(O)C(OC(O)C1N)CO | | InChi: | InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6+/m1/s1 | | Synonyms: | alpah-D-glucosamine | | Definition date: | 1999-07-08 | | Last modified: | 2021-08-24 | | Identifier: | 2-amino-2-deoxy-alpha-D-glucopyranose |
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 | | ZOA | | Name: | ethyl (8R)-7-methyl-3-({[(4-sulfamoylphenyl)methyl]carbamothioyl}amino)pyrazolo[1,5-a]pyrimidine-6-carboxylate | | Formula: | C18 H20 N6 O4 S2 | | SMILES: | NS(=O)(=O)c1ccc(cc1)CNC(=S)Nc1cnn2c(C)c(cnc12)C(=O)OCC | | InChi: | InChI=1S/C18H20N6O4S2/c1-3-28-17(25)14-9-20-16-15(10-22-24(16)11(14)2)23-18(29)21-8-12-4-6-13(7-5-12)30(19,26)27/h4-7,9-10H,3,8H2,1-2H3,(H2,19,26,27)(H2,21,23,29) | | Definition date: | 2021-05-14 | | Last modified: | 2021-08-20 | | Release date: | 2021-08-25 | | Identifier: | ethyl (8R)-7-methyl-3-({[(4-sulfamoylphenyl)methyl]carbamothioyl}amino)pyrazolo[1,5-a]pyrimidine-6-carboxylate |
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 | | GN9 | | Name: | gallinamide A, bound form | | Formula: | C31 H54 N4 O7 | | SMILES: | C(C)C(C)C(C(OC(C(=O)NC(C(=O)NC(CCC(=O)N1C(=O)C=C(OC)C1C)C)CC(C)C)CC(C)C)=O)N(C)C | | InChi: | InChI=1S/C31H54N4O7/c1-12-20(6)28(34(9)10)31(40)42-25(16-19(4)5)30(39)33-23(15-18(2)3)29(38)32-21(7)13-14-26(36)35-22(8)24(41-11)17-27(35)37/h17-23,25,28H,12-16H2,1-11H3,(H,32,38)(H,33,39)/t20-,21-,22-,23-,25-,28-/m0/s1 | | Synonyms: | (2S)-1-{[(2S)-1-({(2S)-5-[(2S)-3-methoxy-2-methyl-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-5-oxopentan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]amino}-4-methyl-1-oxopentan-2-yl N,N-dimethyl-L-isoleucinate | | Definition date: | 2020-08-30 | | Last modified: | 2021-08-20 | | Release date: | 2021-08-25 | | Identifier: | (2S)-1-{[(2S)-1-({(2S)-5-[(2S)-3-methoxy-2-methyl-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-5-oxopentan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]amino}-4-methyl-1-oxopentan-2-yl N,N-dimethyl-L-isoleucinate |
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 | | GF9 | | Name: | 2-[[(4-chlorophenyl)amino]methyl]-5-propyl-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one | | Formula: | C15 H16 Cl N5 O | | SMILES: | CCCC1=Nc2nc(CNc3ccc(Cl)cc3)nn2C(=O)C1 | | InChi: | InChI=1S/C15H16ClN5O/c1-2-3-12-8-14(22)21-15(18-12)19-13(20-21)9-17-11-6-4-10(16)5-7-11/h4-7,17H,2-3,8-9H2,1H3 | | Definition date: | 2020-08-26 | | Last modified: | 2021-08-13 | | Release date: | 2021-08-18 | | Identifier: | 2-[[(4-chlorophenyl)amino]methyl]-5-propyl-6~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-7-one |
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 | | GFO | | Name: | 2-(4-tert-butylphenyl)-5-[(quinolin-2-ylamino)methyl]-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one | | Formula: | C25 H24 N6 O | | SMILES: | CC(C)(C)c1ccc(cc1)c2nn3C(=O)CC(=Nc3n2)CNc4ccc5ccccc5n4 | | InChi: | InChI=1S/C25H24N6O/c1-25(2,3)18-11-8-17(9-12-18)23-29-24-27-19(14-22(32)31(24)30-23)15-26-21-13-10-16-6-4-5-7-20(16)28-21/h4-13H,14-15H2,1-3H3,(H,26,28) | | Definition date: | 2020-08-26 | | Last modified: | 2021-08-13 | | Release date: | 2021-08-18 | | Identifier: | 2-(4-~{tert}-butylphenyl)-5-[(quinolin-2-ylamino)methyl]-6~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-7-one |
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 | | 07D | | Name: | Trans-Geranyl BACTERIOCHLOROPHYLL A | | Formula: | C55 H64 Mg N4 O6 | | SMILES: | CCc1c(C)c2C=C3N=C(C=C4[N]5[Mg]n2c1C=C6N=C7C(=C5C(=C4C)CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)[CH](C(=O)OC)C(=O)C7=C6C)C(=C3C(C)=O)C | | InChi: | InChI=1S/C55H65N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3 | | Definition date: | 2021-06-07 | | Last modified: | 2021-08-13 | | Release date: | 2021-08-18 |
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 | | 08I | | Name: | Trans-Geranyl BACTERIOPHEOPHYTIN A | | Formula: | C55 H66 N4 O6 | | SMILES: | CCc1c(C)c2[nH]c1cc3nc4c([CH](C(=O)OC)C(=O)c4c3C)c5[nH]c(cc6nc(c2)c(C(C)=O)c6C)c(C)c5CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C | | InChi: | InChI=1S/C55H66N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h17,19,21,25,27-29,51,56,58H,13-16,18,20,22-24,26H2,1-12H3/b31-19+,32-21+,33-25+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-/t51-/m1/s1 | | Definition date: | 2021-06-07 | | Last modified: | 2021-08-13 | | Release date: | 2021-08-18 |
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 | | UJE | | Name: | 5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-((S)-pyrrolidin-3-yl)pentanamide | | Formula: | C14 H24 N4 O2 S | | SMILES: | O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)N[CH]3CCNC3 | | InChi: | InChI=1S/C14H24N4O2S/c19-12(16-9-5-6-15-7-9)4-2-1-3-11-13-10(8-21-11)17-14(20)18-13/h9-11,13,15H,1-8H2,(H,16,19)(H2,17,18,20)/t9-,10-,11-,13-/m0/s1 | | Synonyms: | 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[(3~{S})-pyrrolidin-3-yl]pentanamide | | Definition date: | 2021-02-23 | | Last modified: | 2021-08-13 | | Release date: | 2021-08-18 | | Identifier: | 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[(3~{S})-pyrrolidin-3-yl]pentanamide |
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 | | ZH7 | | Name: | (3~{E},5~{E},7~{E},9~{R},10~{R},11~{E},13~{E},17~{S},18~{S},20~{S})-18-methoxy-20-[(~{R})-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[(2~{R})-3-methoxy-2-[(2~{R},4~{S},5~{S},6~{S})-5-[(2~{S},4~{R},5~{R},6~{R})-4-methoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-4,6-dimethyl-4-oxidanyl-oxan-2-yl]oxy-propyl]-3,5-dimethyl-2,4-bis(oxidanyl)oxan-2-yl]-oxidanyl-methyl]-10-[(2~{R},3~{S},4~{S},5~{R},6~{S})-5-methoxy-6-methyl-3,4-bis(oxidanyl)oxan-2-yl]oxy-3,5,7,9,13-pentamethyl-17-oxidanyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one | | Formula: | C58 H96 O21 | | SMILES: | OC(C1CC(OC)C(O)CCC=C(C)C=CC(OC2OC(C)C(OC)C(O)C2O)C(C)C=C(C)C=C(C)C=C(C)C(=O)O1)C1(O)OC(CC(COC)OC2CC(C)(O)C(OC3CC(OC)C(O)C(C)O3)C(C)O2)C(C)C(O)C1C | | InChi: | InChI=1S/C58H96O21/c1-29-17-16-18-40(59)43(69-13)25-45(76-55(65)33(5)23-31(3)21-30(2)22-32(4)41(20-19-29)77-56-51(63)50(62)52(71-15)37(9)74-56)53(64)58(67)35(7)48(60)34(6)42(79-58)24-39(28-68-12)75-47-27-57(11,66)54(38(10)73-47)78-46-26-44(70-14)49(61)36(8)72-46/h17,19-23,32,34-54,56,59-64,66-67H,16,18,24-28H2,1-15H3/b20-19+,29-17+,30-22+,31-21+,33-23+/t32-,34+,35-,36-,37+,38+,39-,40+,41-,42-,43+,44-,45+,46+,47+,48+,49-,50+,51+,52+,53-,54+,56+,57+,58-/m1/s1 | | Synonyms: | Apoptolidin A | | Definition date: | 2021-04-27 | | Last modified: | 2021-08-06 | | Release date: | 2021-08-11 | | Identifier: | (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(R)-{(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-{[(2R,4S,5S,6S)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]oxy}-3-methoxypropyl]-3,5-dimethyloxan-2-yl}(hydroxy)methyl]-10-{[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-17-hydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one (non-preferred name) |
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 | | ZHD | | Name: | (3~{E},5~{Z},7~{E},9~{R},10~{S},11~{E},13~{E},15~{E},17~{R},18~{S},20~{S})-20-[(1~{R})-1-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},4~{S},5~{S},6~{R})-5-[(2~{S},4~{R},5~{R},6~{R})-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-4-oxidanyl-oxan-2-yl]oxy-3-methoxy-6-(3-methoxypropyl)-5-methyl-2,4-bis(oxidanyl)oxan-2-yl]ethyl]-5,18-dimethoxy-3,7,9,11,13,15-hexamethyl-10-[(2~{R},3~{S},4~{R},5~{R},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-17-oxidanyl-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one | | Formula: | C59 H96 O22 | | SMILES: | CC1(O)CC(OC(C)C1O)OC1C(O)CC(OC1C)OC1(C)C(CCCOC)OC(O)(C(C)C2CC(OC)C(O)C=C(C)C=C(C)C=C(C)C(OC3OC(C)C(O)C(O)C3O)C(C)C=C(C)C=C(OC)C=C(C)C(=O)O2)C(OC)C1O | | InChi: | InChI=1S/C59H96O22/c1-29-20-30(2)24-40(60)43(72-15)27-42(77-55(67)34(6)25-39(71-14)23-31(3)22-33(5)50(32(4)21-29)79-56-49(64)48(63)47(62)36(8)76-56)35(7)59(69)54(73-16)53(66)58(12,44(80-59)18-17-19-70-13)81-45-26-41(61)51(37(9)74-45)78-46-28-57(11,68)52(65)38(10)75-46/h20-25,33,35-38,40-54,56,60-66,68-69H,17-19,26-28H2,1-16H3/b29-20+,30-24+,31-22+,32-21+,34-25+,39-23-/t33-,35-,36+,37-,38-,40-,41+,42+,43+,44-,45+,46+,47+,48-,49+,50-,51-,52-,53-,54-,56+,57-,58-,59+/m1/s1 | | Synonyms: | Ammocidin A | | Definition date: | 2021-04-27 | | Last modified: | 2021-08-06 | | Release date: | 2021-08-11 | | Identifier: | (3E,5Z,7E,9R,10S,11E,13E,15E,17R,18S,20S)-20-{(1R)-1-[(2S,3R,4R,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl}-17-hydroxy-5,18-dimethoxy-3,7,9,11,13,15-hexamethyl-10-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one (non-preferred name) |
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 | | HUU | | Name: | 6-chloranyl-2-ethyl-N-[[4-[4-[4-(trifluoromethyloxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide | | Formula: | C29 H28 Cl F3 N4 O2 | | SMILES: | CCc1nc2ccc(Cl)cn2c1C(=O)NCc3ccc(cc3)N4CCC(CC4)c5ccc(OC(F)(F)F)cc5 | | InChi: | InChI=1S/C29H28ClF3N4O2/c1-2-25-27(37-18-22(30)7-12-26(37)35-25)28(38)34-17-19-3-8-23(9-4-19)36-15-13-21(14-16-36)20-5-10-24(11-6-20)39-29(31,32)33/h3-12,18,21H,2,13-17H2,1H3,(H,34,38) | | Synonyms: | Telacebec | | Definition date: | 2021-02-04 | | Last modified: | 2021-07-30 | | Release date: | 2021-08-04 | | Identifier: | 6-chloranyl-2-ethyl-~{N}-[[4-[4-[4-(trifluoromethyloxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide |
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 | | SJT | | Name: | spliceostatin A (form II) | | Formula: | C28 H45 N O8 | | SMILES: | CO[C]1(C)C[C](C)(O)[CH](O)[CH](O1)C=CC(C)=CC[CH]2O[CH](C)[CH](C[CH]2C)NC(=O)C=C[CH](C)OC(C)=O | | InChi: | InChI=1S/C28H45NO8/c1-17(10-13-24-26(32)27(6,33)16-28(7,34-8)37-24)9-12-23-18(2)15-22(20(4)36-23)29-25(31)14-11-19(3)35-21(5)30/h9-11,13-14,18-20,22-24,26,32-33H,12,15-16H2,1-8H3,(H,29,31)/b13-10+,14-11-,17-9+/t18-,19-,20+,22+,23-,24+,26+,27-,28-/m0/s1 | | Synonyms: | [(~{Z},2~{S})-5-[[(2~{R},3~{R},5~{S},6~{S})-6-[(2~{E},4~{E})-5-[(2~{R},3~{R},4~{S},6~{S})-6-methoxy-4,6-dimethyl-3,4-bis(oxidanyl)oxan-2-yl]-3-methyl-penta-2,4-dienyl]-2,5-dimethyl-oxan-3-yl]amino]-5-oxidanylidene-pent-3-en-2-yl] ethanoate | | Definition date: | 2020-11-20 | | Last modified: | 2021-07-30 | | Release date: | 2021-08-04 | | Identifier: | [(~{Z},2~{S})-5-[[(2~{R},3~{R},5~{S},6~{S})-6-[(2~{E},4~{E})-5-[(2~{R},3~{R},4~{S},6~{S})-6-methoxy-4,6-dimethyl-3,4-bis(oxidanyl)oxan-2-yl]-3-methyl-penta-2,4-dienyl]-2,5-dimethyl-oxan-3-yl]amino]-5-oxidanylidene-pent-3-en-2-yl] ethanoate |
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 | | V07 | | Name: | 7-(azepan-1-yl)-3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidine | | Formula: | C19 H21 F N4 | | SMILES: | c3(n1c(c(cn1)c2ccc(cc2)F)nc(C)c3)N4CCCCCC4 | | InChi: | InChI=1S/C19H21FN4/c1-14-12-18(23-10-4-2-3-5-11-23)24-19(22-14)17(13-21-24)15-6-8-16(20)9-7-15/h6-9,12-13H,2-5,10-11H2,1H3 | | Synonyms: | MAC-0547630 | | Definition date: | 2020-06-09 | | Last modified: | 2021-07-30 | | Release date: | 2021-08-04 | | Identifier: | 7-(azepan-1-yl)-3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidine |
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 | | V0D | | Name: | 7-(azepan-1-yl)-5-ethyl-3-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine | | Formula: | C20 H23 F N4 | | SMILES: | C1N(CCCCC1)c4n2c(c(cn2)c3ccc(cc3)F)nc(c4)CC | | InChi: | InChI=1S/C20H23FN4/c1-2-17-13-19(24-11-5-3-4-6-12-24)25-20(23-17)18(14-22-25)15-7-9-16(21)10-8-15/h7-10,13-14H,2-6,11-12H2,1H3 | | Definition date: | 2020-06-09 | | Last modified: | 2021-07-30 | | Release date: | 2021-08-04 | | Identifier: | 7-(azepan-1-yl)-5-ethyl-3-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine |
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 | | TEQ | | Name: | 5-[(5S,7R)-3-fluoranyl-7-(2-methylpyridin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]quinolin-2-amine | | Formula: | C21 H19 F N6 | | SMILES: | Cc1ncccc1[CH]2C[CH](Nc3n2ncc3F)c4cccc5nc(N)ccc45 | | InChi: | InChI=1S/C21H19FN6/c1-12-13(5-3-9-24-12)19-10-18(27-21-16(22)11-25-28(19)21)14-4-2-6-17-15(14)7-8-20(23)26-17/h2-9,11,18-19,27H,10H2,1H3,(H2,23,26)/t18-,19+/m0/s1 | | Synonyms: | 5-[(5~{S},7~{R})-3-fluoranyl-7-(2-methylpyridin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]quinolin-2-amine | | Definition date: | 2020-12-21 | | Last modified: | 2021-07-23 | | Release date: | 2021-07-28 | | Identifier: | 5-[(5~{S},7~{R})-3-fluoranyl-7-(2-methylpyridin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]quinolin-2-amine |
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 | | V8B | | Name: | 6-methyl-3-[4-(2-oxidanylpropan-2-yl)phenyl]-4~{H}-pyrrolo[1,2-a]pyrazin-1-one | | Formula: | C17 H18 N2 O2 | | SMILES: | Cc1ccc2n1CC(=NC2=O)c3ccc(cc3)C(C)(C)O | | InChi: | InChI=1S/C17H18N2O2/c1-11-4-9-15-16(20)18-14(10-19(11)15)12-5-7-13(8-6-12)17(2,3)21/h4-9,21H,10H2,1-3H3 | | Definition date: | 2021-04-28 | | Last modified: | 2021-07-23 | | Release date: | 2021-07-28 | | Identifier: | 6-methyl-3-[4-(2-oxidanylpropan-2-yl)phenyl]-4~{H}-pyrrolo[1,2-a]pyrazin-1-one |
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 | | ZQS | | Name: | (4aR,7aR)-6-(pyrimidin-2-yl)-7a-(thiophen-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine | | Formula: | C14 H15 N5 S2 | | SMILES: | NC1=NC2(CN(CC2CS1)c1ncccn1)c1cccs1 | | InChi: | InChI=1S/C14H15N5S2/c15-12-18-14(11-3-1-6-20-11)9-19(7-10(14)8-21-12)13-16-4-2-5-17-13/h1-6,10H,7-9H2,(H2,15,18)/t10-,14-/m0/s1 | | Definition date: | 2021-05-21 | | Last modified: | 2021-07-16 | | Release date: | 2021-07-21 | | Identifier: | (4aR,7aR)-6-(pyrimidin-2-yl)-7a-(thiophen-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine |
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 | | ZR7 | | Name: | N-{3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide | | Formula: | C22 H20 F2 N8 O2 S | | SMILES: | COc1ncc(nc1)C(=O)Nc1cc(c(F)cc1)C12N=C(N)SCC2CN(C1)c1ncc(F)cn1 | | InChi: | InChI=1S/C22H20F2N8O2S/c1-34-18-8-26-17(7-27-18)19(33)30-14-2-3-16(24)15(4-14)22-11-32(21-28-5-13(23)6-29-21)9-12(22)10-35-20(25)31-22/h2-8,12H,9-11H2,1H3,(H2,25,31)(H,30,33)/t12-,22-/m0/s1 | | Definition date: | 2021-05-24 | | Last modified: | 2021-07-16 | | Release date: | 2021-07-21 | | Identifier: | N-{3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide |
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