| CBY | Name: | COB(II)INAMIDE | Formula: | C48 H72 Co N11 O8 | SMILES: | [Co++].C[CH](O)CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2[N-]C1=C(C)C3=NC(=CC4=NC(=C(C)C5=N[C]2(C)[C](C)(CC(N)=O)[CH]5CCC(N)=O)[C](C)(CC(N)=O)[CH]4CCC(N)=O)C(C)(C)[CH]3CCC(N)=O | InChi: | InChI=1S/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43 | Definition date: | 2008-03-27 | Last modified: | 2023-09-23 |
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| CCH | Name: | [7-ETHENYL-12-FORMYL-3,8,13,17-TERTRAMETHYL-21H,23H-PORPHINE-2,18-DIPROPANOATO(2)-N21,N22,N23,N24]IRON | Formula: | C33 H30 Fe N4 O5 | SMILES: | CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe][N]5C(=CC6=NC(=Cc4c(C)c3C=C)C(=C6C)C=O)C(=C(CCC(O)=O)C5=C2)C | InChi: | InChI=1S/C33H32N4O5.Fe/c1-6-20-16(2)26-13-31-23(15-38)19(5)25(37-31)11-24-17(3)21(7-9-32(39)40)29(35-24)14-30-22(8-10-33(41)42)18(4)27(36-30)12-28(20)34-26 | Synonyms: | CLOROCRUORO HEM | Definition date: | 1999-07-08 | Last modified: | 2023-09-23 |
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| 9TN | Name: | DEBUTANOYL THAPSIGARGIN | Formula: | C30 H44 O11 | SMILES: | CCCCCCCC(=O)O[CH]1[CH](OC(=O)C(C)=CC)C(=C2[CH]3OC(=O)[C](C)(O)[C]3(O)[CH](O)C[C](C)(OC(C)=O)[CH]12)C | InChi: | InChI=1S/C30H44O11/c1-8-10-11-12-13-14-20(33)38-24-22-21(17(4)23(24)39-26(34)16(3)9-2)25-30(37,29(7,36)27(35)40-25)19(32)15-28(22,6)41-18(5)31/h9,19,22-25,32,36-37H,8,10-15H2,1-7H3/b16-9+/t19-,22+,23-,24-,25-,28-,29+,30+/m0/s1 | Definition date: | 2011-04-11 | Last modified: | 2023-09-23 | Identifier: | [(3~{S},3~{a}~{R},4~{S},6~{S},6~{a}~{R},7~{S},8~{S},9~{b}~{S})-6-acetyloxy-3,6,9-trimethyl-8-[(~{E})-2-methylbut-2-enoyl]oxy-3,3~{a},4-tris(oxidanyl)-2-oxidanylidene-4,5,6~{a},7,8,9~{b}-hexahydroazuleno[4,5-b]furan-7-yl] octanoate |
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| A06 | Name: | (3S)-4-(5-chloro-1H-benzimidazol-2-yl)-3-(4-chlorophenyl)butanoic acid | Formula: | C17 H14 Cl2 N2 O2 | SMILES: | OC(=O)CC(Cc1[nH]c2ccc(Cl)cc2n1)c3ccc(Cl)cc3 | InChi: | InChI=1S/C17H14Cl2N2O2/c18-12-3-1-10(2-4-12)11(8-17(22)23)7-16-20-14-6-5-13(19)9-15(14)21-16/h1-6,9,11H,7-8H2,(H,20,21)(H,22,23) | Definition date: | 2011-09-08 | Last modified: | 2023-09-23 | Identifier: | (3~{R})-4-(5-chloranyl-1~{H}-benzimidazol-2-yl)-3-(4-chlorophenyl)butanoic acid |
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| FCI | Name: | FERRICROCIN-IRON | Formula: | C28 H44 Fe N9 O13 | SMILES: | CC(=O)[N]1CCC[CH]2NC(=O)CNC(=O)[CH](CO)NC(=O)CNC(=O)[CH]3CCC[N](O[Fe](O1)O[N](CCC[CH](NC2=O)C(=O)N3)C(=O)C)C(=O)C | InChi: | InChI=1S/C28H44N9O13.Fe/c1-16(39)35(48)10-4-7-19-25(44)29-14-24(43)32-22(15-38)26(45)30-13-23(42)31-20(8-5-11-36(49)17(2)40)27(46)34-21(28(47)33-19)9-6-12-37(50)18(3)41 | Definition date: | 1999-07-08 | Last modified: | 2023-09-23 |
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| FDE | Name: | FE(III) DEUTEROPORPHYRIN IX | Formula: | C30 H28 Fe N4 O4 | SMILES: | CC1=CC2=Cc3n4[Fe][N]5C(=CC1=N2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4cc3C)C(=C6CCC(O)=O)C)C | InChi: | InChI=1S/C30H30N4O4.Fe/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20 | Definition date: | 2005-09-13 | Last modified: | 2023-09-23 |
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| FEM | Name: | N-(2-FERROCENYLETHYL)MALEIMIDE | Formula: | C16 H17 Fe N O2 | SMILES: | O=C1CCC(=O)N1CCC2=C[CH]([Fe]C3C=CC=C3)C=C2 | InChi: | InChI=1S/C11H12NO2.C5H5.Fe/c13-10-5-6-11(14)12(10)8-7-9-3-1-2-4-9 | Definition date: | 2001-07-26 | Last modified: | 2023-09-23 | Identifier: | iron; $l^{1}-carbane; 1-propylpyrrolidine-2,5-dione |
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| FLL | Name: | OCTAHEDRAL RU-PYRIDOCARBAZOLE | Formula: | C30 H18 Cl F N5 O4 Ru | SMILES: | OC1=CC2=C3C(=C4N(C=C(F)C=C4C5=C3C(=O)NC5=O)[Ru](Cl)N(Cc6ccccn6)c7ccccc7)N=C2C=C1.[C-]#[O+] | InChi: | InChI=1S/C17H8FN3O3.C12H11N2.CO.ClH.Ru/c18-6-3-9-12-13(17(24)21-16(12)23)11-8-4-7(22)1-2-10(8)20-15(11)14(9)19-5-6 | Definition date: | 2009-01-29 | Last modified: | 2023-09-23 |
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| 1FH | Name: | 12-PHENYLHEME | Formula: | C40 H38 Fe N4 O4 | SMILES: | C[CH]1[CH](C=C)C2=Cc3n4[Fe++][N]5C(=CC6=NC(=Cc4c(CCC(O)=O)c3C)C(=C6C)CCC(O)=O)C(=C(C=C)C5=C(c7ccccc7)C1=N2)C | InChi: | InChI=1S/C40H40N4O4.Fe/c1-7-26-24(6)39-38(25-12-10-9-11-13-25)40-27(8-2)21(3)32(43-40)18-30-22(4)28(14-16-36(45)46)34(41-30)20-35-29(15-17-37(47)48)23(5)31(42-35)19-33(26)44-39 | Definition date: | 2004-05-06 | Last modified: | 2023-09-23 |
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| CLN | Name: | SULFUR SUBSTITUTED PROTOPORPHYRIN IX | Formula: | C34 H32 Fe N4 O4 S | SMILES: | CC1=C(CCC(O)=O)C2=Cc3n4[Fe][N]5C(=CC1=N2)C(=C(C=C)C5=CC6=NC(=Cc4c(C)c3CCC(O)=O)[CH]7C=CS[C]67C)C | InChi: | InChI=1S/C34H34N4O4S.Fe/c1-6-20-17(2)24-13-25-18(3)21(7-9-32(39)40)27(35-25)15-28-22(8-10-33(41)42)19(4)26(36-28)14-30-23-11-12-43-34(23,5)31(38-30)16-29(20)37-24 | Definition date: | 1999-07-08 | Last modified: | 2023-09-23 |
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| COH | Name: | PROTOPORPHYRIN IX CONTAINING CO | Formula: | C34 H32 Co N4 O4 | SMILES: | CC1=C(CCC(O)=O)C2=Cc3n4[Co][N]5C(=CC1=N2)C(=C(C=C)C5=CC6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6C)C=C)C | InChi: | InChI=1S/C34H34N4O4.Co/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25 | Definition date: | 1999-07-08 | Last modified: | 2023-09-23 |
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| COY | Name: | CO-(ADENIN-9-YL-PENTYL)-COBALAMIN | Formula: | C72 H106 Co N18 O14 P | SMILES: | C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2[N-][CH]1C(=C3[CH](CCC(N)=O)C(C)(C)[CH]4C=C5[CH](CCC(N)=O)[C](C)(CC(N)=O)[CH]6[N]5[Co++](CCCCCn7cnc8c(N)ncnc78)([N]34)[N]9C(=C6C)[CH](CCC(N)=O)[C](C)(CC(N)=O)[C]29C)C)O[P](O)(=O)O[CH]%10[CH](O)[CH](O[CH]%10CO)n%11cnc%12cc(C)c(C)cc%11%12 | InChi: | InChI=1S/C62H92N13O14P.C10H14N5.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56 | Definition date: | 2000-02-16 | Last modified: | 2023-09-23 |
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| CUP | Name: | (N-SALICYLIDEN-L-PHENYLALANATO)-COPPER(II) | Formula: | C16 H13 Cu N O3 | SMILES: | O=C1O[Cu]Oc2ccccc2C=N[CH]1Cc3ccccc3 | InChi: | InChI=1S/C16H15NO3.Cu/c18-15-9-5-4-8-13(15)11-17-14(16(19)20)10-12-6-2-1-3-7-12 | Definition date: | 2007-02-13 | Last modified: | 2023-09-23 | Identifier: | (6~{S})-6-(phenylmethyl)-2,4-dioxa-7$l^{4}-aza-3$l^{3}-cupratricyclo[7.4.0.0^{3,7}]trideca-1(13),7,9,11-tetraen-5-one |
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| CUS | Name: | (N-SALICYLIDEN-L-LEUCINATO)-COPPER(II) | Formula: | C13 H15 Cu N O3 | SMILES: | CC(C)C[CH]1N=Cc2ccccc2O[Cu]OC1=O | InChi: | InChI=1S/C13H17NO3.Cu/c1-9(2)7-11(13(16)17)14-8-10-5-3-4-6-12(10)15 | Definition date: | 2007-02-15 | Last modified: | 2023-09-23 | Identifier: | (6~{S})-6-(2-methylpropyl)-2,4-dioxa-7$l^{4}-aza-3$l^{3}-cupratricyclo[7.4.0.0^{3,7}]trideca-1(13),7,9,11-tetraen-5-one |
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| E52 | Name: | Methylated Ruthenium Pyridocarbazole | Formula: | C29 H23 F N4 O7 Ru | SMILES: | CN1C(=O)c2c3cc(F)cnc3c4n([Ru]C5(C=CC=C5)C(=O)NC(C)(CO)CO)c6ccc(O)cc6c4c2C1=O.[C-]#[O+] | InChi: | InChI=1S/C18H10FN3O3.C10H14NO3.CO.Ru/c1-22-17(24)13-10-4-7(19)6-20-15(10)16-12(14(13)18(22)25)9-5-8(23)2-3-11(9)21-16 | Definition date: | 2008-04-22 | Last modified: | 2023-09-23 |
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| 34B | Name: | 2,4-DIAMINO-5-(1-O-CARBORANYLMETHYL)-6-METHYLPYRIMIDINE | Formula: | C8 H20 B10 N4 | SMILES: | n1c(c(c(nc1N)N)CC%17%18%19%20B7%169B26%14B345B2%15%12B3%13%10B4%118B567C89%20B%10%11%19B%12%13%18B%14%15%16%17)C | InChi: | InChI=1S/C8H20B10N4/c1-3-4(5(19)22-6(20)21-3)2-8-7-9(8)11(7)12(7)10(7,8)14(8)13(8,9)15(9,11)17(11,12)16(10,12,14)18(13,14,15)17/h7,9-18H,2H2,1H3,(H4,19,20,21,22) | Definition date: | 2005-09-29 | Last modified: | 2023-09-23 |
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| 14Y | Name: | METHYL(E)-OCTADEC-9-ENOATE | Formula: | C19 H36 O2 | SMILES: | CCCCCCCCC=CCCCCCCCC(=O)OC | InChi: | InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10+ | Definition date: | 2011-05-31 | Last modified: | 2023-09-23 | Identifier: | methyl (~{E})-octadec-9-enoate |
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| 188 | Name: | PYOCHELIN FE(III) | Formula: | C14 H14 Fe N2 O3 S2 | SMILES: | CN1[CH]2CS[CH]1[CH]3CSC(=N3)c4ccccc4O[Fe]OC2=O | InChi: | InChI=1S/C14H16N2O3S2.Fe/c1-16-10(14(18)19)7-21-13(16)9-6-20-12(15-9)8-4-2-3-5-11(8)17 | Definition date: | 2004-10-13 | Last modified: | 2023-09-23 |
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| KEG | Name: | 12-TUNGSTOPHOSPHATE | Formula: | O40 P W12 | SMILES: | O=[W]1234O[W]567(=O)O[W]89(=O)(O1)O[W]%10%11%12(=O)O[W]%13%14(=O)(O2)O[W]%15%16(=O)(O3)O[W]%17%18(=O)(O5)O[W]%19%20(=O)(O6)O[W]%21(=O)(O8)(O%10)O[W]%22%23(=O)(O%19)O[W]%24(=O)(O%15)(O%17)O[W](=O)(O%13)(O%11)(O%22)[O]%12%14[P]([O]479)([O]%16%18%24)[O]%20%21%23 | InChi: | InChI=1S/HO4P.36O.12W/c1-5(2,3)4 | Definition date: | 2002-12-23 | Last modified: | 2023-09-23 |
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| M9X | Name: | tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S,3R)-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | Formula: | C27 H39 N5 O7 | SMILES: | CC(C)(C)OC(=O)NC1=CC=CN([CH](CC2CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(=O)NC4CC4)C1=O | InChi: | InChI=1S/C27H39N5O7/c1-27(2,3)39-26(38)31-18-5-4-12-32(25(18)37)20(13-15-6-7-15)23(35)30-19(14-16-10-11-28-22(16)34)21(33)24(36)29-17-8-9-17/h4-5,12,15-17,19-21,33H,6-11,13-14H2,1-3H3,(H,28,34)(H,29,36)(H,30,35)(H,31,38)/t16-,19-,20-,21+/m0/s1 | Synonyms: | tert-butyl (1-((S)-3-cyclopropyl-1-(((S)-4-(cyclopropylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate | Definition date: | 2022-07-27 | Last modified: | 2023-09-23 | Release date: | 2023-08-16 | Identifier: | ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-[[(2~{S},3~{R})-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate |
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| MAP | Name: | MAGNESIUM-5'-ADENYLY-IMIDO-TRIPHOSPHATE | Formula: | C10 H16 Mg N6 O12 P3 | SMILES: | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](=O)(O[Mg])O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O | InChi: | InChI=1S/C10H17N6O12P3.Mg.H/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21 | Definition date: | 1999-07-08 | Last modified: | 2023-09-23 | Identifier: | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-[oxidanyl-(phosphonoamino)phosphoryl]oxy-phosphoryl]oxymagnesium |
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| MDI | Name: | 3-[bis(fluoranyl)methyl]-~{N}-methyl-~{N}-[(1~{R})-8-methyl-5-(3-methyl-1~{H}-indazol-6-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-2-carboxamide | Formula: | C27 H26 F2 N4 O | SMILES: | CN([CH]1CCCc2c(ccc(C)c12)c3ccc4c(C)n[nH]c4c3)C(=O)c5ncccc5C(F)F | InChi: | InChI=1S/C27H26F2N4O/c1-15-9-11-19(17-10-12-18-16(2)31-32-22(18)14-17)20-6-4-8-23(24(15)20)33(3)27(34)25-21(26(28)29)7-5-13-30-25/h5,7,9-14,23,26H,4,6,8H2,1-3H3,(H,31,32)/t23-/m1/s1 | Definition date: | 2022-07-27 | Last modified: | 2023-09-23 | Release date: | 2022-08-31 | Identifier: | 3-[bis(fluoranyl)methyl]-~{N}-methyl-~{N}-[(1~{R})-8-methyl-5-(3-methyl-1~{H}-indazol-6-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-2-carboxamide |
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| ME3 | Name: | RUTHENIUM-PYRIDOCARBAZOLE-3 | Formula: | C26 H18 N3 O6 Ru | SMILES: | CCOC(=O)C1CCCC1.Oc2ccc3n([Ru])c4c5ncccc5c6C(=O)NC(=O)c6c4c3c2.C#[O] | InChi: | InChI=1S/C17H9N3O3.C8H9O2.CHO.Ru/c21-7-3-4-10-9(6-7)11-13-12(16(22)20-17(13)23)8-2-1-5-18-14(8)15(11)19-10 | Definition date: | 2005-08-18 | Last modified: | 2023-09-23 |
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| MFL | Name: | tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S,3R)-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | Formula: | C25 H37 N5 O7 | SMILES: | CNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)N3C=CC=C(NC(=O)OC(C)(C)C)C3=O | InChi: | InChI=1S/C25H37N5O7/c1-25(2,3)37-24(36)29-16-6-5-11-30(23(16)35)18(12-14-7-8-14)21(33)28-17(19(31)22(34)26-4)13-15-9-10-27-20(15)32/h5-6,11,14-15,17-19,31H,7-10,12-13H2,1-4H3,(H,26,34)(H,27,32)(H,28,33)(H,29,36)/t15-,17-,18-,19+/m0/s1 | Synonyms: | tert-butyl (1-((S)-3-cyclopropyl-1-(((S)-4-(methylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate | Definition date: | 2022-07-27 | Last modified: | 2023-09-23 | Release date: | 2023-08-16 | Identifier: | ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-[[(2~{S},3~{R})-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate |
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| MIJ | Name: | (2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[2-oxidanylidene-3-(2-phenylethanoylamino)pyridin-1-yl]propanoyl]amino]-~{N}-methyl-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butanamide | Formula: | C28 H35 N5 O6 | SMILES: | CNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)N3C=CC=C(NC(=O)Cc4ccccc4)C3=O | InChi: | InChI=1S/C28H35N5O6/c1-29-27(38)24(35)21(16-19-11-12-30-25(19)36)32-26(37)22(14-18-9-10-18)33-13-5-8-20(28(33)39)31-23(34)15-17-6-3-2-4-7-17/h2-8,13,18-19,21-22,24,35H,9-12,14-16H2,1H3,(H,29,38)(H,30,36)(H,31,34)(H,32,37)/t19-,21-,22-,24+/m0/s1 | Definition date: | 2022-07-27 | Last modified: | 2023-09-23 | Release date: | 2023-08-16 | Identifier: | (2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[2-oxidanylidene-3-(2-phenylethanoylamino)pyridin-1-yl]propanoyl]amino]-~{N}-methyl-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butanamide |
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