| I88 | Name: | methyl (2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-3-azanyl-2,7-bis(oxidanyl)heptanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate | Formula: | C23 H37 N3 O7 | SMILES: | COC(=O)[CH](Cc1ccc(O)cc1)NC(=O)[CH](CC(C)C)NC(=O)[CH](O)[CH](N)CCCCO | InChi: | InChI=1S/C23H37N3O7/c1-14(2)12-18(25-22(31)20(29)17(24)6-4-5-11-27)21(30)26-19(23(32)33-3)13-15-7-9-16(28)10-8-15/h7-10,14,17-20,27-29H,4-6,11-13,24H2,1-3H3,(H,25,31)(H,26,30)/t17-,18+,19+,20+/m1/s1 | Definition date: | 2022-02-17 | Last modified: | 2022-08-22 | Release date: | 2022-07-27 | Identifier: | methyl (2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-3-azanyl-2,7-bis(oxidanyl)heptanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate |
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| I8H | Name: | (1~{R},2~{S},5~{S})-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-~{N}-[(2~{S},3~{R})-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide | Formula: | C28 H48 N6 O6 | SMILES: | CNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH]2[CH]3[CH](CN2C(=O)[CH](NC(=O)NC(C)(C)C)C(C)(C)C)C3(C)C | InChi: | InChI=1S/C28H48N6O6/c1-26(2,3)20(32-25(40)33-27(4,5)6)24(39)34-13-15-17(28(15,7)8)18(34)22(37)31-16(19(35)23(38)29-9)12-14-10-11-30-21(14)36/h14-20,35H,10-13H2,1-9H3,(H,29,38)(H,30,36)(H,31,37)(H2,32,33,40)/t14-,15-,16-,17-,18-,19+,20+/m0/s1 | Definition date: | 2022-02-23 | Last modified: | 2022-08-22 | Release date: | 2022-04-27 | Identifier: | (1~{R},2~{S},5~{S})-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-~{N}-[(2~{S},3~{R})-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide |
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| I8K | Name: | [4-[1-[(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]piperidin-4-yl]oxyphenyl]-bis(oxidanyl)-$l^{4}-borane | Formula: | C35 H55 B N O6 | SMILES: | C[CH](CCC(=O)N1CCC(CC1)Oc2ccc(cc2)[BH](O)O)[CH]3CC[CH]4[CH]5[CH](O)C[CH]6C[CH](O)CC[C]6(C)[CH]5CC[C]34C | InChi: | InChI=1S/C35H55BNO6/c1-22(4-11-32(40)37-18-14-27(15-19-37)43-26-7-5-24(6-8-26)36(41)42)28-9-10-29-33-30(13-17-35(28,29)3)34(2)16-12-25(38)20-23(34)21-31(33)39/h5-8,22-23,25,27-31,33,36,38-39,41-42H,4,9-21H2,1-3H3/t22-,23+,25-,28-,29+,30+,31+,33+,34+,35-/m1/s1 | Definition date: | 2022-02-24 | Last modified: | 2022-08-22 | Release date: | 2022-05-04 | Identifier: | [4-[1-[(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]piperidin-4-yl]oxyphenyl]-bis(oxidanyl)-$l^{4}-borane |
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| I8N | Name: | 6-methyl-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzothiazole | Formula: | C19 H21 N O3 S | SMILES: | COc1cc(CCc2sc3cc(C)ccc3n2)cc(OC)c1OC | InChi: | InChI=1S/C19H21NO3S/c1-12-5-7-14-17(9-12)24-18(20-14)8-6-13-10-15(21-2)19(23-4)16(11-13)22-3/h5,7,9-11H,6,8H2,1-4H3 | Definition date: | 2022-02-24 | Last modified: | 2022-08-22 | Release date: | 2022-03-30 | Identifier: | 6-methyl-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzothiazole |
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| I8R | Name: | 2-methoxy-5-[2-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)ethyl]phenol | Formula: | C19 H21 N O5 S | SMILES: | COc1ccc(CCc2sc3c(OC)c(OC)c(OC)cc3n2)cc1O | InChi: | InChI=1S/C19H21NO5S/c1-22-14-7-5-11(9-13(14)21)6-8-16-20-12-10-15(23-2)17(24-3)18(25-4)19(12)26-16/h5,7,9-10,21H,6,8H2,1-4H3 | Definition date: | 2022-02-24 | Last modified: | 2022-08-22 | Release date: | 2022-03-30 | Identifier: | 2-methoxy-5-[2-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)ethyl]phenol |
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| I9O | Name: | 5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine | Formula: | C14 H14 F3 N3 | SMILES: | FC(F)(F)c1cccc(CN2CCc3[nH]cnc3C2)c1 | InChi: | InChI=1S/C14H14F3N3/c15-14(16,17)11-3-1-2-10(6-11)7-20-5-4-12-13(8-20)19-9-18-12/h1-3,6,9H,4-5,7-8H2,(H,18,19) | Definition date: | 2022-03-03 | Last modified: | 2022-08-22 | Release date: | 2022-05-25 | Identifier: | 5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine |
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| I9X | Name: | alpha-D-ribose-1,2-cyclic-phosphate-5-phosphate | Formula: | C5 H10 O10 P2 | SMILES: | O[CH]1[CH](CO[P](O)(O)=O)O[CH]2O[P](O)(=O)O[CH]12 | InChi: | InChI=1S/C5H10O10P2/c6-3-2(1-12-16(7,8)9)13-5-4(3)14-17(10,11)15-5/h2-6H,1H2,(H,10,11)(H2,7,8,9)/t2-,3-,4-,5-/m1/s1 | Synonyms: | [(3aR,5R,6R,6aR)-2,6-bis(oxidanyl)-2-oxidanylidene-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3,2]dioxaphosphol-5-yl]methyl dihydrogen phosphate | Definition date: | 2022-03-03 | Last modified: | 2022-08-22 | Release date: | 2022-05-25 | Identifier: | [(3~{a}~{R},5~{R},6~{R},6~{a}~{R})-2,6-bis(oxidanyl)-2-oxidanylidene-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3,2]dioxaphosphol-5-yl]methyl dihydrogen phosphate |
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| IAF | Name: | 2-(5-bromanyl-7-fluoranyl-2-methyl-1H-indol-3-yl)ethanamine | Formula: | C11 H12 Br F N2 | SMILES: | Cc1[nH]c2c(F)cc(Br)cc2c1CCN | InChi: | InChI=1S/C11H12BrFN2/c1-6-8(2-3-14)9-4-7(12)5-10(13)11(9)15-6/h4-5,15H,2-3,14H2,1H3 | Definition date: | 2022-03-03 | Last modified: | 2022-08-22 | Release date: | 2022-05-25 | Identifier: | 2-(5-bromanyl-7-fluoranyl-2-methyl-1~{H}-indol-3-yl)ethanamine |
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| IB5 | Name: | ~{N}-(5-~{tert}-butyl-1~{H}-pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonyl-benzamide | Formula: | C18 H24 N4 O3 S | SMILES: | CC(C)(C)c1[nH]nc(NC(=O)c2ccc(cc2)[S](=O)(=O)N3CCCC3)c1 | InChi: | InChI=1S/C18H24N4O3S/c1-18(2,3)15-12-16(21-20-15)19-17(23)13-6-8-14(9-7-13)26(24,25)22-10-4-5-11-22/h6-9,12H,4-5,10-11H2,1-3H3,(H2,19,20,21,23) | Definition date: | 2022-03-08 | Last modified: | 2022-08-22 | Release date: | 2022-04-06 | Identifier: | ~{N}-(5-~{tert}-butyl-1~{H}-pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonyl-benzamide |
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| IC5 | Name: | [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate | Formula: | C11 H18 N5 O11 P2 | SMILES: | Cn1c[n+]([CH]2O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O)c3N=C(N)NC(=O)c13 | InChi: | InChI=1S/C11H17N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H5-,12,13,14,19,20,21,22,23,24)/p+1/t4-,6-,7-,10-/m1/s1 | Definition date: | 2022-03-09 | Last modified: | 2022-08-22 | Release date: | 2022-05-11 | Identifier: | [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-9-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate |
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| IDW | Name: | ~{N}-[6-methyl-2-[(2~{S})-2-[3-(3-methylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine | Formula: | C20 H20 N8 O S | SMILES: | Cc1cc(Nc2sccn2)nc(n1)N3CCC[CH]3c4onc(c4)c5nccnc5C | InChi: | InChI=1S/C20H20N8OS/c1-12-10-17(26-20-23-7-9-30-20)25-19(24-12)28-8-3-4-15(28)16-11-14(27-29-16)18-13(2)21-5-6-22-18/h5-7,9-11,15H,3-4,8H2,1-2H3,(H,23,24,25,26)/t15-/m0/s1 | Definition date: | 2022-03-11 | Last modified: | 2022-08-22 | Release date: | 2022-08-17 | Identifier: | ~{N}-[6-methyl-2-[(2~{S})-2-[3-(3-methylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine |
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| IF3 | Name: | ~{N}2,~{N}6,9-trimethylpurine-2,6-diamine | Formula: | C8 H12 N6 | SMILES: | CNc1nc(NC)c2ncn(C)c2n1 | InChi: | InChI=1S/C8H12N6/c1-9-6-5-7(14(3)4-11-5)13-8(10-2)12-6/h4H,1-3H3,(H2,9,10,12,13) | Definition date: | 2022-03-16 | Last modified: | 2022-08-22 | Release date: | 2022-03-23 | Identifier: | ~{N}2,~{N}6,9-trimethylpurine-2,6-diamine |
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| IFO | Name: | (3S)-4-[[2,4-bis(fluoranyl)phenyl]methoxy]-2-methyl-4-oxidanylidene-3-[[(Z)-3-oxidanylidene-2-(2-phenoxyethanoylamino)prop-1-enyl]amino]butane-2-sulfinic acid | Formula: | C23 H24 F2 N2 O7 S | SMILES: | CC(C)([CH](NC=C(NC(=O)COc1ccccc1)C=O)C(=O)OCc2ccc(F)cc2F)[S](O)=O | InChi: | InChI=1S/C23H24F2N2O7S/c1-23(2,35(31)32)21(22(30)34-13-15-8-9-16(24)10-19(15)25)26-11-17(12-28)27-20(29)14-33-18-6-4-3-5-7-18/h3-12,21,26H,13-14H2,1-2H3,(H,27,29)(H,31,32)/b17-11-/t21-/m0/s1 | Synonyms: | penicillin derivative (open form) | Definition date: | 2022-03-17 | Last modified: | 2022-08-22 | Release date: | 2022-06-29 | Identifier: | (3~{S})-4-[[2,4-bis(fluoranyl)phenyl]methoxy]-2-methyl-4-oxidanylidene-3-[[(~{Z})-3-oxidanylidene-2-(2-phenoxyethanoylamino)prop-1-enyl]amino]butane-2-sulfinic acid |
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| IGJ | Name: | 9-[(3~{R},4~{R})-4-fluoranylpyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one | Formula: | C20 H20 F N7 O | SMILES: | CN1C(=O)N([CH]2CNC[CH]2F)c3nc(Nc4cc5cccnc5cc4C)ncc13 | InChi: | InChI=1S/C20H20FN7O/c1-11-6-15-12(4-3-5-23-15)7-14(11)25-19-24-10-17-18(26-19)28(20(29)27(17)2)16-9-22-8-13(16)21/h3-7,10,13,16,22H,8-9H2,1-2H3,(H,24,25,26)/t13-,16-/m1/s1 | Definition date: | 2022-03-18 | Last modified: | 2022-08-22 | Release date: | 2022-07-13 | Identifier: | 9-[(3~{R},4~{R})-4-fluoranylpyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one |
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| IHR | Name: | ~{N}-cyclopropyl-3-methyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine | Formula: | C9 H11 N5 | SMILES: | Cc1[nH]nc2c(NC3CC3)ncnc12 | InChi: | InChI=1S/C9H11N5/c1-5-7-8(14-13-5)9(11-4-10-7)12-6-2-3-6/h4,6H,2-3H2,1H3,(H,13,14)(H,10,11,12) | Definition date: | 2022-03-21 | Last modified: | 2022-08-22 | Release date: | 2022-03-30 | Identifier: | ~{N}-cyclopropyl-3-methyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine |
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| IHW | Name: | tungstate cluster | Formula: | O58 W16 | SMILES: | O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[W]2O[W]345O[W]16(O[W]78O[W]9%10(O7)O[W]%11%12%13O[W]%14%15O[W]%16%17%18O[W](O8)(O%11)(O%12)O[W]%19(O6)(O%16)O[W]%20(O3)(O[W](O%14)(O%17)(O%18)O[W]%21%22(O[W]%23(O2)(O4)O[W](O%23)(O9)(O%10)O[W](O%15)(O%13)(O%21)O%22)O%20)O%19)O5 | InChi: | InChI=1S/20H2O.38O.16W/h20*1H2 | Definition date: | 2022-03-21 | Last modified: | 2022-08-22 | Release date: | 2022-07-13 |
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| L1J | Name: | 2-azanyl-9-[(2~{R},4~{S},5~{R})-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-1~{H}-purin-6-one | Formula: | C10 H13 N5 O4 | SMILES: | NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO)O3 | InChi: | InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 | Definition date: | 2022-06-09 | Last modified: | 2022-08-22 | Release date: | 2022-06-15 | Identifier: | 2-azanyl-9-[(2~{R},4~{S},5~{R})-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-1~{H}-purin-6-one |
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| L4L | Name: | [(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S})-2-acetamido-3-oxidanylidene-pent-4-enoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] hydrogen sulfate | Formula: | C13 H21 N O11 S | SMILES: | CC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O)C(=O)C=C | InChi: | InChI=1S/C13H21NO11S/c1-3-8(17)7(14-6(2)16)5-23-13-11(19)12(25-26(20,21)22)10(18)9(4-15)24-13/h3,7,9-13,15,18-19H,1,4-5H2,2H3,(H,14,16)(H,20,21,22)/t7-,9+,10-,11+,12-,13+/m0/s1 | Definition date: | 2022-06-15 | Last modified: | 2022-08-22 | Release date: | 2022-07-20 | Identifier: | [(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S})-2-acetamido-3-oxidanylidene-pent-4-enoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] hydrogen sulfate |
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| L5F | Name: | 2-[(1S,2R,8S)-2,4,32-trimethyl-28,28-bis(oxidanylidene)-19,22,27-trioxa-28$l^{6}-thia-1,14,15,16-tetrazahexacyclo[21.5.3.1^{3,7}.1^{9,13}.0^{12,16}.0^{26,30}]tritriaconta-3(33),4,6,9(32),10,12,14,23,25,30-decaen-8-yl]ethanoic acid | Formula: | C30 H32 N4 O7 S | SMILES: | C[CH]1[N]2Cc3cc(OCCOCCn4nnc5c(C)c(ccc45)[CH](CC(O)=O)c6ccc(C)c1c6)ccc3O[S]2(=O)=O | InChi: | InChI=1S/C30H32N4O7S/c1-18-4-5-21-15-25(18)20(3)34-17-22-14-23(6-9-28(22)41-42(34,37)38)40-13-12-39-11-10-33-27-8-7-24(26(21)16-29(35)36)19(2)30(27)31-32-33/h4-9,14-15,20,26H,10-13,16-17H2,1-3H3,(H,35,36)/t20-,26+/m1/s1 | Definition date: | 2022-06-20 | Last modified: | 2022-08-22 | Release date: | 2022-07-13 | Identifier: | 2-[(1~{S},2~{R},8~{S})-2,4,32-trimethyl-28,28-bis(oxidanylidene)-19,22,27-trioxa-28$l^{6}-thia-1,14,15,16-tetrazahexacyclo[21.5.3.1^{3,7}.1^{9,13}.0^{12,16}.0^{26,30}]tritriaconta-3(33),4,6,9(32),10,12,14,23,25,30-decaen-8-yl]ethanoic acid |
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| L8L | Name: | ~{N}-[1,1-bis(oxidanylidene)thian-4-yl]-7-[3-methyl-1-(piperidin-4-ylmethyl)indol-5-yl]-4-oxidanylidene-5-propyl-thieno[3,2-c]pyridine-2-carboxamide | Formula: | C31 H38 N4 O4 S2 | SMILES: | CCCN1C=C(c2ccc3n(CC4CCNCC4)cc(C)c3c2)c5sc(cc5C1=O)C(=O)NC6CC[S](=O)(=O)CC6 | InChi: | InChI=1S/C31H38N4O4S2/c1-3-12-34-19-26(22-4-5-27-24(15-22)20(2)17-35(27)18-21-6-10-32-11-7-21)29-25(31(34)37)16-28(40-29)30(36)33-23-8-13-41(38,39)14-9-23/h4-5,15-17,19,21,23,32H,3,6-14,18H2,1-2H3,(H,33,36) | Definition date: | 2022-06-21 | Last modified: | 2022-08-22 | Release date: | 2022-08-10 | Identifier: | ~{N}-[1,1-bis(oxidanylidene)thian-4-yl]-7-[3-methyl-1-(piperidin-4-ylmethyl)indol-5-yl]-4-oxidanylidene-5-propyl-thieno[3,2-c]pyridine-2-carboxamide |
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| L8Z | Name: | (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(~{E},3~{R})-3-dodecanoyloxytetradec-5-enoyl]amino]-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3-oxidanyl-5-[[(~{E},3~{R})-3-oxidanyltetradec-11-enoyl]amino]-4-[(~{E},3~{R})-3-oxidanyltetradec-5-enoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(~{E},3~{R})-3-tetradecanoyloxytetradec-7-enoyl]oxy-oxan-2-yl]methoxy]-4,5-bis(oxidanyl)oxane-2-carboxylic acid | Formula: | C102 H182 N2 O32 P2 | SMILES: | CCCCCCCCCCCCCC(=O)O[CH](CCCC=CCCCCCC)CC(=O)O[CH]1[CH](NC(=O)C[CH](CC=CCCCCCCCC)OC(=O)CCCCCCCCCCC)[CH](OC[CH]2O[CH](O[P](O)(O)=O)[CH](NC(=O)C[CH](O)CCCCCCCC=CCC)[CH](OC(=O)C[CH](O)CC=CCCCCCCCC)[CH]2O)O[CH](CO[C]3(C[CH](O)[CH](O)[CH](O3)[CH](O)CO)C(O)=O)[CH]1O[P](O)(O)=O | InChi: | InChI=1S/C102H182N2O32P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-88(113)129-80(66-60-54-48-42-35-29-23-17-11-5)72-90(115)133-98-92(104-86(111)71-79(65-59-53-47-41-34-28-22-16-10-4)128-87(112)67-61-55-49-43-36-30-24-18-12-6)99(131-84(96(98)135-137(120,121)122)76-127-102(101(118)119)73-81(108)93(116)95(134-102)82(109)74-105)126-75-83-94(117)97(132-89(114)70-78(107)64-58-52-46-40-33-27-21-15-9-3)91(100(130-83)136-138(123,124)125)103-85(110)69-77(106)63-57-51-45-39-32-26-20-14-8-2/h14,20,42,48,52-53,58-59,77-84,91-100,105-109,116-117H,7-13,15-19,21-41,43-47,49-51,54-57,60-76H2,1-6H3,(H,103,110)(H,104,111)(H,118,119)(H2,120,121,122)(H2,123,124,125)/b20-14+,48-42+,58-52+,59-53+/t77-,78-,79-,80-,81-,82-,83-,84-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,102-/m1/s1 | Definition date: | 2022-06-21 | Last modified: | 2022-08-22 | Release date: | 2022-07-27 | Identifier: | (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(~{E},3~{R})-3-dodecanoyloxytetradec-5-enoyl]amino]-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3-oxidanyl-5-[[(~{E},3~{R})-3-oxidanyltetradec-11-enoyl]amino]-4-[(~{E},3~{R})-3-oxidanyltetradec-5-enoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(~{E},3~{R})-3-tetradecanoyloxytetradec-7-enoyl]oxy-oxan-2-yl]methoxy]-4,5-bis(oxidanyl)oxane-2-carboxylic acid |
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| K93 | Name: | 12-oxidanyl-9,11$l^{3}-dioxa-1$l^{4},19$l^{4},22,27$l^{4},28$l^{4}-pentaza-10$l^{6}-lutetaoctacyclo[17.5.2.1^{3,7}.1^{10,13}.0^{1,10}.0^{10,19}.0^{10,28}.0^{17,27}]octacosa-3,5,7(28),11,13,15,17(27)-heptaen-8-one | Formula: | C20 H24 Lu N5 O4 | SMILES: | OC(=O)c1cccc(CN2CCNCCN(CC2)Cc3cccc(n3)C(=O)O[Lu])n1 | InChi: | InChI=1S/C20H25N5O4.Lu/c26-19(27)17-5-1-3-15(22-17)13-24-9-7-21-8-10-25(12-11-24)14-16-4-2-6-18(23-16)20(28)29 | Definition date: | 2022-05-23 | Last modified: | 2022-08-22 | Release date: | 2022-08-10 | Identifier: | 12-oxidanyl-9,11$l^{3}-dioxa-1$l^{4},19$l^{4},22,27$l^{4},28$l^{4}-pentaza-10$l^{6}-lutetaoctacyclo[17.5.2.1^{3,7}.1^{10,13}.0^{1,10}.0^{10,19}.0^{10,28}.0^{17,27}]octacosa-3,5,7(28),11,13,15,17(27)-heptaen-8-one |
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| K9D | Name: | 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}-[2-[6-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-1,3-bis(oxidanylidene)benzo[de]isoquinolin-2-yl]ethyl]pentanamide | Formula: | C33 H35 N5 O4 S | SMILES: | O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN3C(=O)c4cccc5c(ccc(C3=O)c45)N6CCc7ccccc7C6 | InChi: | InChI=1S/C33H35N5O4S/c39-28(11-4-3-10-27-30-25(19-43-27)35-33(42)36-30)34-15-17-38-31(40)23-9-5-8-22-26(13-12-24(29(22)23)32(38)41)37-16-14-20-6-1-2-7-21(20)18-37/h1-2,5-9,12-13,25,27,30H,3-4,10-11,14-19H2,(H,34,39)(H2,35,36,42)/t25-,27-,30-/m0/s1 | Definition date: | 2022-05-23 | Last modified: | 2022-08-22 | Release date: | 2022-06-15 | 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}-[2-[6-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-1,3-bis(oxidanylidene)benzo[de]isoquinolin-2-yl]ethyl]pentanamide |
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| K9R | Name: | 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}-[(1~{R},3~{S})-3-[3,5-bis(sulfanylmethyl)phenyl]-2,4-bis(oxidanylidene)cyclopentyl]pentanamide | Formula: | C23 H29 N3 O4 S3 | SMILES: | SCc1cc(CS)cc(c1)[CH]2C(=O)C[CH](NC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)C2=O | InChi: | InChI=1S/C23H29N3O4S3/c27-17-8-15(22(29)20(17)14-6-12(9-31)5-13(7-14)10-32)24-19(28)4-2-1-3-18-21-16(11-33-18)25-23(30)26-21/h5-7,15-16,18,20-21,31-32H,1-4,8-11H2,(H,24,28)(H2,25,26,30)/t15-,16+,18+,20+,21+/m1/s1 | Definition date: | 2022-05-23 | Last modified: | 2022-08-22 | Release date: | 2022-06-15 | 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}-[(1~{R},3~{S})-3-[3,5-bis(sulfanylmethyl)phenyl]-2,4-bis(oxidanylidene)cyclopentyl]pentanamide |
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| KFR | Name: | methyl (2S)-2-[[(2S)-2-[[(2S,3R)-3-azanyl-2-oxidanyl-4-(4-oxidanylphenoxy)butanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoate | Formula: | C28 H36 N4 O7 | SMILES: | COC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)[CH](CC(C)C)NC(=O)[CH](O)[CH](N)COc3ccc(O)cc3 | InChi: | InChI=1S/C28H36N4O7/c1-16(2)12-23(31-27(36)25(34)21(29)15-39-19-10-8-18(33)9-11-19)26(35)32-24(28(37)38-3)13-17-14-30-22-7-5-4-6-20(17)22/h4-11,14,16,21,23-25,30,33-34H,12-13,15,29H2,1-3H3,(H,31,36)(H,32,35)/t21-,23+,24+,25+/m1/s1 | Synonyms: | (2S-3R)-3-Amino-2-Hydroxybutyryl derivative | Definition date: | 2022-05-25 | Last modified: | 2022-08-22 | Release date: | 2022-07-20 | Identifier: | methyl (2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-3-azanyl-2-oxidanyl-4-(4-oxidanylphenoxy)butanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1~{H}-indol-3-yl)propanoate |
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