 | | ZJM | | Name: | (1R,2R)-2-fluorocyclopentyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-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 H49 F N6 O9 S | | SMILES: | CC1(CC1)S(=O)(=O)NC(=O)C12NC(=O)C3CC(Oc4nc5cc(OC)ccc5nc4C)CN3C(=O)C(NC(=O)OC3CCCC3F)CCCCCC=CC2C1 | | InChi: | InChI=1S/C38H49FN6O9S/c1-22-33(41-29-18-24(52-3)14-15-27(29)40-22)53-25-19-30-32(46)43-38(35(48)44-55(50,51)37(2)16-17-37)20-23(38)10-7-5-4-6-8-12-28(34(47)45(30)21-25)42-36(49)54-31-13-9-11-26(31)39/h7,10,14-15,18,23,25-26,28,30-31H,4-6,8-9,11-13,16-17,19-21H2,1-3H3,(H,42,49)(H,43,46)(H,44,48)/b10-7-/t23-,25-,26-,28+,30+,31-,38-/m1/s1 | | Definition date: | 2021-04-30 | | Last modified: | 2022-03-04 | | Release date: | 2022-03-09 | | Identifier: | (1R,2R)-2-fluorocyclopentyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-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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 | | ZJV | | Name: | (2S)-1,1,1-trifluoropropan-2-yl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-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: | C36 H45 F3 N6 O9 S | | SMILES: | CC1(CC1)S(=O)(=O)NC(=O)C12NC(=O)C3CC(Oc4nc5cc(OC)ccc5nc4C)CN3C(=O)C(NC(=O)OC(C)C(F)(F)F)CCCCCC=CC2C1 | | InChi: | InChI=1S/C36H45F3N6O9S/c1-20-30(41-27-16-23(52-4)12-13-25(27)40-20)54-24-17-28-29(46)43-35(32(48)44-55(50,51)34(3)14-15-34)18-22(35)10-8-6-5-7-9-11-26(31(47)45(28)19-24)42-33(49)53-21(2)36(37,38)39/h8,10,12-13,16,21-22,24,26,28H,5-7,9,11,14-15,17-19H2,1-4H3,(H,42,49)(H,43,46)(H,44,48)/b10-8-/t21-,22+,24+,26-,28-,35+/m0/s1 | | Definition date: | 2021-04-30 | | Last modified: | 2022-03-04 | | Release date: | 2022-03-09 | | Identifier: | (2S)-1,1,1-trifluoropropan-2-yl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-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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 | | ZJY | | Name: | [1-(trifluoromethyl)cyclopropyl]methyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-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 H47 F3 N6 O9 S | | SMILES: | CC1(CC1)S(=O)(=O)NC(=O)C12NC(=O)C3CC(Oc4nc5cc(OC)ccc5nc4C)CN3C(=O)C(NC(=O)OCC3(CC3)C(F)(F)F)CCCCCC=CC2C1 | | InChi: | InChI=1S/C38H47F3N6O9S/c1-22-31(43-28-17-24(54-3)11-12-26(28)42-22)56-25-18-29-30(48)45-37(33(50)46-57(52,53)35(2)13-14-35)19-23(37)9-7-5-4-6-8-10-27(32(49)47(29)20-25)44-34(51)55-21-36(15-16-36)38(39,40)41/h7,9,11-12,17,23,25,27,29H,4-6,8,10,13-16,18-21H2,1-3H3,(H,44,51)(H,45,48)(H,46,50)/b9-7-/t23-,25-,27+,29+,37-/m1/s1 | | Definition date: | 2021-04-30 | | Last modified: | 2022-03-04 | | Release date: | 2022-03-09 | | Identifier: | [1-(trifluoromethyl)cyclopropyl]methyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-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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 | | ZK4 | | Name: | (1R)-1-cyclopentyl-2,2,2-trifluoroethyl {(2R,4R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-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: | C40 H51 F3 N6 O9 S | | SMILES: | CC1(CC1)S(=O)(=O)NC(=O)C12NC(=O)C3CC(Oc4nc5cc(OC)ccc5nc4C)CN3C(=O)C(NC(=O)OC(C3CCCC3)C(F)(F)F)CCCCCC=CC2C1 | | InChi: | InChI=1S/C40H51F3N6O9S/c1-23-34(45-30-19-26(56-3)15-16-28(30)44-23)57-27-20-31-33(50)47-39(36(52)48-59(54,55)38(2)17-18-38)21-25(39)13-7-5-4-6-8-14-29(35(51)49(31)22-27)46-37(53)58-32(40(41,42)43)24-11-9-10-12-24/h7,13,15-16,19,24-25,27,29,31-32H,4-6,8-12,14,17-18,20-22H2,1-3H3,(H,46,53)(H,47,50)(H,48,52)/b13-7-/t25-,27-,29+,31+,32-,39-/m1/s1 | | Definition date: | 2021-04-30 | | Last modified: | 2022-03-04 | | Release date: | 2022-03-09 | | Identifier: | (1R)-1-cyclopentyl-2,2,2-trifluoroethyl {(2R,4R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-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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 | | ZK7 | | Name: | 1-(trifluoromethyl)cyclobutyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-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 H47 F3 N6 O9 S | | SMILES: | CC1(CC1)S(=O)(=O)NC(=O)C12NC(=O)C3CC(Oc4nc5cc(OC)ccc5nc4C)CN3C(=O)C(NC(=O)OC3(CCC3)C(F)(F)F)CCCCCC=CC2C1 | | InChi: | InChI=1S/C38H47F3N6O9S/c1-22-31(43-28-18-24(54-3)12-13-26(28)42-22)55-25-19-29-30(48)45-37(33(50)46-57(52,53)35(2)16-17-35)20-23(37)10-7-5-4-6-8-11-27(32(49)47(29)21-25)44-34(51)56-36(14-9-15-36)38(39,40)41/h7,10,12-13,18,23,25,27,29H,4-6,8-9,11,14-17,19-21H2,1-3H3,(H,44,51)(H,45,48)(H,46,50)/b10-7-/t23-,25-,27+,29+,37-/m1/s1 | | Definition date: | 2021-04-30 | | Last modified: | 2022-03-04 | | Release date: | 2022-03-09 | | Identifier: | 1-(trifluoromethyl)cyclobutyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-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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 | | KDL | | Name: | (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-[(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3-oxidanyl-5-[[(3~{R})-3-oxidanyltetradecanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(3~{R})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]methoxy]-5-oxidanyl-oxan-4-yl]oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid | | Formula: | C110 H202 N2 O39 P2 | | SMILES: | CCCCCCCCCCCCCC(=O)O[CH](CCCCCCCCCCC)CC(=O)O[CH]1[CH](NC(=O)C[CH](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[CH](OC[CH]2O[CH](O[P](O)(O)=O)[CH](NC(=O)C[CH](O)CCCCCCCCCCC)[CH](OC(=O)C[CH](O)CCCCCCCCCCC)[CH]2O)O[CH](CO[C]3(C[CH](O[C]4(C[CH](O)[CH](O)[CH](O4)[CH](O)CO)C(O)=O)[CH](O)[CH](O3)[CH](O)CO)C(O)=O)[CH]1O[P](O)(O)=O | | InChi: | InChI=1S/C110H202N2O39P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)142-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)146-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)141-91(122)67-61-55-49-43-36-30-24-18-12-6)105(144-88(102(104)150-152(133,134)135)78-140-109(107(129)130)74-86(98(127)101(148-109)85(119)76-114)147-110(108(131)132)73-83(117)97(126)100(149-110)84(118)75-113)139-77-87-99(128)103(145-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(143-87)151-153(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,109-,110-/m1/s1 | | Definition date: | 2021-10-06 | | Last modified: | 2022-03-04 | | Release date: | 2022-03-09 | | Identifier: | (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-[(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3-oxidanyl-5-[[(3~{R})-3-oxidanyltetradecanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(3~{R})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]methoxy]-5-oxidanyl-oxan-4-yl]oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid |
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 | | 7SW | | Name: | 3-((R)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-3-(2-hydroxy-2-methylpropyl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)propanoic acid | | Formula: | C31 H53 N O4 | | SMILES: | C[CH](CCC(=O)NCCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)CC(C)(C)O | | InChi: | InChI=1S/C31H53NO4/c1-20(6-11-27(33)32-17-14-28(34)35)24-9-10-25-23-8-7-22-18-21(19-29(2,3)36)12-15-30(22,4)26(23)13-16-31(24,25)5/h20-26,36H,6-19H2,1-5H3,(H,32,33)(H,34,35)/t20-,21-,22-,23+,24-,25+,26+,30+,31-/m1/s1 | | Definition date: | 2021-10-22 | | Last modified: | 2022-03-04 | | Release date: | 2022-03-09 | | Identifier: | 3-[[(4~{R})-4-[(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]pentanoyl]amino]propanoic acid |
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 | | D2Y | | Name: | methyl 2-acetamido-4-O-{2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranosyl}-2-deoxy-beta-D-glucopyranoside | | Formula: | C20 H32 N2 O13 | | SMILES: | CC(=O)NC1C(O)C(OC2OC3COC(C)(OC3C(O)C2NC(C)=O)C(=O)O)C(CO)OC1OC | | InChi: | InChI=1S/C20H32N2O13/c1-7(24)21-11-13(26)15(9(5-23)32-17(11)30-4)34-18-12(22-8(2)25)14(27)16-10(33-18)6-31-20(3,35-16)19(28)29/h9-18,23,26-27H,5-6H2,1-4H3,(H,21,24)(H,22,25)(H,28,29)/t9-,10-,11-,12+,13-,14-,15-,16-,17-,18+,20+/m1/s1 | | Definition date: | 2021-11-24 | | Last modified: | 2022-03-04 | | Release date: | 2022-03-09 | | Identifier: | methyl 2-acetamido-4-O-{2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranosyl}-2-deoxy-beta-D-glucopyranoside |
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 | | D4I | | Name: | methyl 2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranoside | | Formula: | C31 H47 N3 O20 | | SMILES: | CC(=O)NC1C(O)C2OC(C)(OCC2OC1OC1C(O)C(NC(C)=O)C(OC1CO)OC1C(NC(C)=O)C(OC2COC(C)(OC12)C(=O)O)OC)C(=O)O | | InChi: | InChI=1S/C31H47N3O20/c1-10(36)32-16-19(39)21(51-27-17(33-11(2)37)20(40)22-14(50-27)8-46-30(4,53-22)28(41)42)13(7-35)48-26(16)52-24-18(34-12(3)38)25(45-6)49-15-9-47-31(5,29(43)44)54-23(15)24/h13-27,35,39-40H,7-9H2,1-6H3,(H,32,36)(H,33,37)(H,34,38)(H,41,42)(H,43,44)/t13-,14-,15-,16-,17+,18+,19-,20-,21-,22-,23-,24-,25-,26+,27+,30+,31+/m1/s1 | | Definition date: | 2021-11-24 | | Last modified: | 2022-03-04 | | Release date: | 2022-03-09 | | Identifier: | methyl 2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranoside |
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 | | VQA | | Name: | 10-[(3aR,6R,6aR)-6-hydroxy-3-phenyl-3a-(1-phenylethenyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid | | Formula: | C32 H40 O3 | | SMILES: | c4ccc(C(=C)/C31C(CC(CCCCCCCCCC(O)=O)=C1c2ccccc2)C(O)CC3)cc4 | | InChi: | InChI=1S/C32H40O3/c1-24(25-15-10-7-11-16-25)32-22-21-29(33)28(32)23-27(31(32)26-17-12-8-13-18-26)19-9-5-3-2-4-6-14-20-30(34)35/h7-8,10-13,15-18,28-29,33H,1-6,9,14,19-23H2,(H,34,35)/t28-,29+,32-/m0/s1 | | Definition date: | 2020-09-08 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | 10-[(3aR,6R,6aR)-6-hydroxy-3-phenyl-3a-(1-phenylethenyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid |
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 | | VQY | | Name: | 9-[(3~{a}~{R},6~{R},6~{a}~{R})-6-oxidanyl-3-phenyl-3~{a}-(1-phenylethenyl)-4,5,6,6~{a}-tetrahydro-1~{H}-pentalen-2-yl]nonyl 2-(trimethyl-$l^{4}-azanyl)ethyl hydrogen phosphate | | Formula: | C36 H53 N O5 P | | SMILES: | c4ccc(C(/C31C(CC(=C1c2ccccc2)CCCCCCCCCOP(OCC[N+](C)(C)C)(=O)O)C(O)CC3)=C)cc4 | | InChi: | InChI=1S/C36H52NO5P/c1-29(30-18-13-10-14-19-30)36-24-23-34(38)33(36)28-32(35(36)31-20-15-11-16-21-31)22-12-8-6-5-7-9-17-26-41-43(39,40)42-27-25-37(2,3)4/h10-11,13-16,18-21,33-34,38H,1,5-9,12,17,22-28H2,2-4H3/p+1/t33-,34+,36-/m0/s1 | | Definition date: | 2020-09-09 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | 2-{[(S)-hydroxy({9-[(3aR,6R,6aR)-6-hydroxy-3-phenyl-3a-(1-phenylethenyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]nonyl}oxy)phosphoryl]oxy}-N,N,N-trimethylethan-1-aminium |
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 | | U5W | | Name: | 1,25-Dihydroxy-16-ene-20-cyclopropyl-vitamin D3 | | Formula: | C28 H42 O3 | | SMILES: | CC(C)(O)CCCC1(CC1)C2=CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C | | InChi: | InChI=1S/C28H42O3/c1-19-21(17-22(29)18-24(19)30)9-8-20-7-5-13-27(4)23(20)10-11-25(27)28(15-16-28)14-6-12-26(2,3)31/h8-9,11,22-24,29-31H,1,5-7,10,12-18H2,2-4H3/b20-8+,21-9-/t22-,23+,24+,27+/m1/s1 | | Synonyms: | (1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[1-(4-methyl-4-oxidanyl-pentyl)cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol | | Definition date: | 2021-01-22 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-[1-(4-methyl-4-oxidanyl-pentyl)cyclopropyl]-3~{a},5,6,7-tetrahydro-3~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
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 | | U65 | | Name: | methyl 3~{a},4-dihydro-3~{H}-thieno[3,2-c]chromene-2-carboxylate | | Formula: | C13 H10 O3 S | | SMILES: | COC(=O)c1sc2c(COc3ccccc23)c1 | | InChi: | InChI=1S/C13H10O3S/c1-15-13(14)11-6-8-7-16-10-5-3-2-4-9(10)12(8)17-11/h2-6H,7H2,1H3 | | Definition date: | 2021-01-25 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | methyl 4~{H}-thieno[3,2-c]chromene-2-carboxylate |
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 | | U6K | | Name: | (2~{R},3~{R},4~{S},5~{R})-2-[(4~{a}~{S},7~{a}~{S})-4-azanyl-1,4,4~{a},7~{a}-tetrahydropyrrolo[2,3-d]pyrimidin-7-yl]-5-(quinolin-7-yloxymethyl)oxolane-3,4-diol | | Formula: | C20 H23 N5 O4 | | SMILES: | N[CH]1N=CN[CH]2[CH]1C=CN2[CH]3O[CH](COc4ccc5cccnc5c4)[CH](O)[CH]3O | | InChi: | InChI=1S/C20H23N5O4/c21-18-13-5-7-25(19(13)24-10-23-18)20-17(27)16(26)15(29-20)9-28-12-4-3-11-2-1-6-22-14(11)8-12/h1-8,10,13,15-20,26-27H,9,21H2,(H,23,24)/t13-,15+,16+,17+,18+,19-,20+/m0/s1 | | Definition date: | 2021-01-25 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | (2~{R},3~{R},4~{S},5~{R})-2-[(4~{a}~{S},7~{a}~{S})-4-azanyl-1,4,4~{a},7~{a}-tetrahydropyrrolo[2,3-d]pyrimidin-7-yl]-5-(quinolin-7-yloxymethyl)oxolane-3,4-diol |
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 | | UD8 | | Name: | N-((1-(6-((3aR,7R,7aS)-7-hydroxy-2,2-dimethyltetrahydro-[1,3]dioxolo[4,5-c]pyridin-5(4H)-yl)hexyl)-1H-1,2,3-triazol-4-yl)methyl)-4-sulfamoylbenzamide | | Formula: | C24 H36 N6 O6 S | | SMILES: | CC1(C)O[CH]2CN(CCCCCCn3cc(CNC(=O)c4ccc(cc4)[S](N)(=O)=O)nn3)C[CH](O)[CH]2O1 | | InChi: | InChI=1S/C24H36N6O6S/c1-24(2)35-21-16-29(15-20(31)22(21)36-24)11-5-3-4-6-12-30-14-18(27-28-30)13-26-23(32)17-7-9-19(10-8-17)37(25,33)34/h7-10,14,20-22,31H,3-6,11-13,15-16H2,1-2H3,(H,26,32)(H2,25,33,34)/t20-,21+,22+/m1/s1 | | Synonyms: | ~{N}-[[1-[6-[(3~{a}~{S},7~{R},7~{a}~{S})-2,2-dimethyl-7-oxidanyl-4,6,7,7~{a}-tetrahydro-3~{a}~{H}-[1,3]dioxolo[4,5-c]pyridin-5-yl]hexyl]-1,2,3-triazol-4-yl]methyl]-4-sulfamoyl-benzamide | | Definition date: | 2021-02-10 | | Last modified: | 2022-02-18 | | Release date: | 2022-02-23 | | Identifier: | ~{N}-[[1-[6-[(3~{a}~{S},7~{R},7~{a}~{S})-2,2-dimethyl-7-oxidanyl-4,6,7,7~{a}-tetrahydro-3~{a}~{H}-[1,3]dioxolo[4,5-c]pyridin-5-yl]hexyl]-1,2,3-triazol-4-yl]methyl]-4-sulfamoyl-benzamide |
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 | | KJL | | Name: | Archazolid A | | Formula: | C42 H62 N2 O7 S | | SMILES: | O=C(OC(CC(C)C)c1nc(cs1)C1OC(=O)C(C)=CCC(C)=CC(O)C(C)C=C(C)C=C(C)C=CC(O)C(C)C(OC)C(C)=CC=CC1C)NC | | InChi: | InChI=1S/C42H62N2O7S/c1-25(2)20-37(50-42(48)43-11)40-44-34(24-52-40)39-30(7)15-13-14-29(6)38(49-12)33(10)35(45)19-17-26(3)21-28(5)22-32(9)36(46)23-27(4)16-18-31(8)41(47)51-39/h13-15,17-19,21-25,30,32-33,35-39,45-46H,16,20H2,1-12H3,(H,43,48)/b15-13+,19-17+,26-21-,27-23+,28-22-,29-14+,31-18+/t30-,32-,33-,35+,36+,37-,38+,39-/m0/s1 | | Synonyms: | (1S)-1-{4-[(2S,3S,4E,6E,8S,9S,10R,11E,13Z,15Z,17S,18S,19E,22E)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutyl methylcarbamate | | Definition date: | 2022-02-03 | | Last modified: | 2022-02-18 | | Release date: | 2022-02-23 | | Identifier: | (1S)-1-{4-[(2S,3S,4E,6E,8S,9S,10R,11E,13Z,15Z,17S,18S,19E,22E)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutyl methylcarbamate |
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 | | 6GI | | Name: | 13-[4-({Imidazo[1,2-a]pyridin-2-yl}methoxy)phenyl]-4,8-dioxa-12,14,16,18-tetraazatetracyclo[9.7.0.0^{3,9}.0^{12,17}]octadeca-1(11),2,9,15,17-pentaen-15-amine | | Formula: | C26 H23 N7 O3 | | SMILES: | NC1=Nc2nc3cc4OCCCOc4cc3n2[CH](N1)c5ccc(OCc6cn7ccccc7n6)cc5 | | InChi: | InChI=1S/C26H23N7O3/c27-25-30-24(33-20-13-22-21(34-10-3-11-35-22)12-19(20)29-26(33)31-25)16-5-7-18(8-6-16)36-15-17-14-32-9-2-1-4-23(32)28-17/h1-2,4-9,12-14,24H,3,10-11,15H2,(H3,27,29,30,31)/t24-/m1/s1 | | Definition date: | 2022-02-10 | | Last modified: | 2022-02-18 | | Release date: | 2022-02-23 |
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 | | CT6 | | Name: | (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE | | Formula: | C18 H14 Br N5 | | SMILES: | Brc4cccc(c1nc3[n+](c(c1)NCc2ccncc2)ncc3)c4 | | InChi: | InChI=1S/C18H14BrN5/c19-15-3-1-2-14(10-15)16-11-18(24-17(23-16)6-9-22-24)21-12-13-4-7-20-8-5-13/h1-11H,12H2,(H,21,22,23)/p+1 | | Definition date: | 2005-11-08 | | Last modified: | 2022-02-18 | | Identifier: | 5-(3-bromophenyl)-7-[(pyridin-4-ylmethyl)amino]-1H-pyrazolo[1,5-a]pyrimidin-8-ium |
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 | | HVF | | Name: | Equisetin | | Formula: | C22 H31 N O4 | | SMILES: | CC=C[CH]1C=C[CH]2C[CH](C)CC[CH]2[C]1(C)C(=O)C3=C(O)[CH](CO)N(C)C3=O | | InChi: | InChI=1S/C22H31NO4/c1-5-6-15-9-8-14-11-13(2)7-10-16(14)22(15,3)20(26)18-19(25)17(12-24)23(4)21(18)27/h5-6,8-9,13-17,24-25H,7,10-12H2,1-4H3/b6-5+/t13-,14-,15+,16-,17-,22-/m1/s1 | | Synonyms: | (2R)-4-[[(1S,4aS,6R,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]carbonyl]-2-(hydroxymethyl)-1-methyl-3-oxidanyl-2H-pyrrol-5-one | | Definition date: | 2021-02-10 | | Last modified: | 2022-02-04 | | Release date: | 2022-02-09 | | Identifier: | (2~{R})-4-[[(1~{S},4~{a}~{S},6~{R},8~{a}~{R})-1,6-dimethyl-2-[(~{E})-prop-1-enyl]-4~{a},5,6,7,8,8~{a}-hexahydro-2~{H}-naphthalen-1-yl]carbonyl]-2-(hydroxymethyl)-1-methyl-3-oxidanyl-2~{H}-pyrrol-5-one |
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 | | 8W1 | | Name: | (5S)-3-methyl-7-(trifluoromethyl)pyrrolo[1,2-a]pyrazin-1(2H)-one | | Formula: | C9 H7 F3 N2 O | | SMILES: | FC(F)(F)c1cn2C=C(C)NC(=O)c2c1 | | InChi: | InChI=1S/C9H7F3N2O/c1-5-3-14-4-6(9(10,11)12)2-7(14)8(15)13-5/h2-4H,1H3,(H,13,15) | | Definition date: | 2021-10-01 | | Last modified: | 2022-02-04 | | Release date: | 2022-02-09 | | Identifier: | (5S)-3-methyl-7-(trifluoromethyl)pyrrolo[1,2-a]pyrazin-1(2H)-one |
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 | | 8WP | | Name: | 2-[(8S)-4-oxo-2-(trifluoromethyl)-4,5-dihydropyrazolo[1,5-a]pyrazin-6-yl]acetamide | | Formula: | C9 H7 F3 N4 O2 | | SMILES: | NC(=O)CC1=Cn2nc(cc2C(=O)N1)C(F)(F)F | | InChi: | InChI=1S/C9H7F3N4O2/c10-9(11,12)6-2-5-8(18)14-4(1-7(13)17)3-16(5)15-6/h2-3H,1H2,(H2,13,17)(H,14,18) | | Definition date: | 2021-10-01 | | Last modified: | 2022-02-04 | | Release date: | 2022-02-09 | | Identifier: | 2-[(8S)-4-oxo-2-(trifluoromethyl)-4,5-dihydropyrazolo[1,5-a]pyrazin-6-yl]acetamide |
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 | | B7L | | Name: | 2-({[(8R)-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino}methyl)-1-benzofuran-7-carboxylic acid | | Formula: | C17 H12 N4 O4 | | SMILES: | O=C(O)c1cccc2cc(CNC(=O)c3cnn4cccnc43)oc12 | | InChi: | InChI=1S/C17H12N4O4/c22-16(13-9-20-21-6-2-5-18-15(13)21)19-8-11-7-10-3-1-4-12(17(23)24)14(10)25-11/h1-7,9H,8H2,(H,19,22)(H,23,24) | | Definition date: | 2021-11-12 | | Last modified: | 2022-02-04 | | Release date: | 2022-02-09 | | Identifier: | 2-({[(8R)-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino}methyl)-1-benzofuran-7-carboxylic acid |
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 | | WYV | | Name: | myristoyl coenzyme A | | Formula: | C35 H62 N7 O17 P3 S | | SMILES: | n1c(c2c(nc1)n(cn2)C3C(C(C(COP(OP(OCC(C)(C)C(C(=O)NCCC(NCCSC(CCCCCCCCCCCCC)=O)=O)O)(=O)O)(O)=O)O3)OP(O)(O)=O)O)N | | InChi: | InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30?,34-/m1/s1 | | Synonyms: | ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] tetradecanethioate | | Definition date: | 2020-11-17 | | Last modified: | 2022-01-28 | | Release date: | 2022-02-02 | | Identifier: | S-{(3R,5R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} tetradecanethioate (non-preferred name) |
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 | | 7JI | | Name: | 3-[3,5-bis(chloranyl)phenyl]-1-[(2-chloranyl-1,3-thiazol-5-yl)methyl]-9-methyl-pyrido[1,2-a]pyrimidine-2,4-dione | | Formula: | C19 H12 Cl3 N3 O2 S | | SMILES: | CC1=CC=CN2C(=O)C(=C([O-])[N+](=C12)Cc3sc(Cl)nc3)c4cc(Cl)cc(Cl)c4 | | InChi: | InChI=1S/C19H12Cl3N3O2S/c1-10-3-2-4-24-16(10)25(9-14-8-23-19(22)28-14)18(27)15(17(24)26)11-5-12(20)7-13(21)6-11/h2-8H,9H2,1H3 | | Definition date: | 2021-08-09 | | Last modified: | 2022-01-28 | | Release date: | 2022-02-02 | | Identifier: | 3-[3,5-bis(chloranyl)phenyl]-1-[(2-chloranyl-1,3-thiazol-5-yl)methyl]-9-methyl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-1-ium-2-olate |
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 | | 7OB | | Name: | 4-oxidanylidene-1-(pyrimidin-5-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate | | Formula: | C20 H13 F3 N4 O2 | | SMILES: | [O-]C1=C(C(=O)N2C=CC=CC2=[N+]1Cc3cncnc3)c4cccc(c4)C(F)(F)F | | InChi: | InChI=1S/C20H13F3N4O2/c21-20(22,23)15-5-3-4-14(8-15)17-18(28)26-7-2-1-6-16(26)27(19(17)29)11-13-9-24-12-25-10-13/h1-10,12H,11H2 | | Synonyms: | Triflumezopyrim | | Definition date: | 2021-08-10 | | Last modified: | 2022-01-28 | | Release date: | 2022-02-02 | | Identifier: | 4-oxidanylidene-1-(pyrimidin-5-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate |
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