| HEG | Name: | PROTOPORPHYRIN IX CONTAINING MG | Formula: | C34 H32 Mg N4 O4 | SMILES: | Cc1c(CCC(O)=O)c2C=C3C(=C(C)C4=[N+]3[Mg]56n2c1C=C7C(=C(C)C(=[N+]57)C=C8[N]6C(=C4)C(=C8C=C)C)C=C)CCC(O)=O | InChi: | InChI=1S/C34H34N4O4.Mg/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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| HEV | Name: | 5,8-DIMETHYL-1,2,3,4-TETRAVINYLPORPHINE-6,7-DIPROPIONIC ACID FERROUS COMPLEX | Formula: | C36 H32 Fe N4 O4 | SMILES: | CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe][N]5C(=CC6=NC(=Cc4c(C=C)c3C=C)C(=C6C=C)C=C)C(=C(CCC(O)=O)C5=C2)C | InChi: | InChI=1S/C36H34N4O4.Fe/c1-7-21-23(9-3)31-17-32-24(10-4)22(8-2)30(40-32)16-28-20(6)26(12-14-36(43)44)34(38-28)18-33-25(11-13-35(41)42)19(5)27(37-33)15-29(21)39-31 | Synonyms: | 1,3-DEDIMETHYL-1,3-DIVINYL HEME | Definition date: | 2000-04-13 | Last modified: | 2023-09-23 |
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| HF3 | Name: | SMALLEST HF-OXO-PHOSPHATE CLUSTER HF3 | Formula: | H7 Hf3 O15 P | SMILES: | O[Hf]12(O)O[P]3(=O)O[Hf]4(O)(O)(O1)O[Hf](O)(O)(O)(O3)(O2)O4 | InChi: | InChI=1S/3Hf.H3O4P.7H2O.4O/c | Definition date: | 2002-11-12 | Last modified: | 2023-09-23 |
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| HF5 | Name: | HF OXO CLUSTER HF5 | Formula: | H12 Hf5 O21 | SMILES: | O[Hf]123O[Hf](O)(O)(O)(O)O[Hf]4(O)(O)(O1)O[Hf]5(O)(O)(O2)O[Hf](O)(O)(O)(O3)(O4)O5 | InChi: | InChI=1S/5Hf.12H2O.9O/h | Definition date: | 2002-11-12 | Last modified: | 2023-09-23 |
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| HIF | Name: | FE(III)-(4-MESOPORPHYRINONE) | Formula: | C34 H36 Fe N4 O5 | SMILES: | CCc1c(C)c2C=C3N=C(C=C4[N]5[Fe]n2c1C=C6N=C(C=C5C(=C4CCC(O)=O)C)C(=O)[C]6(C)CC)C(=C3C)CCC(O)=O | InChi: | InChI=1S/C34H38N4O5.Fe/c1-7-20-17(3)23-13-24-18(4)21(9-11-31(39)40)26(35-24)15-27-22(10-12-32(41)42)19(5)25(36-27)14-29-33(43)34(6,8-2)30(38-29)16-28(20)37-23 | Synonyms: | FE-MESOPONE | Definition date: | 2002-01-22 | Last modified: | 2023-09-23 |
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| HKL | Name: | Fe(III) pyropheophorbide-a methyl ester | Formula: | C34 H34 Fe N4 O3 | SMILES: | CCC1=C(C)C2=Cc3n4[Fe][N]5C(=CC1=N2)C(=C6C(=O)CC(=C56)C7=NC(=Cc4c(C)c3C=C)[CH](C)[CH]7CCC(=O)OC)C | InChi: | InChI=1S/C34H35N4O3.Fe/c1-8-20-16(3)24-13-26-18(5)22(10-11-31(40)41-7)33(37-26)23-12-30(39)32-19(6)27(38-34(23)32)15-29-21(9-2)17(4)25(36-29)14-28(20)35-24 | Definition date: | 2008-01-14 | Last modified: | 2023-09-23 |
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| HNI | Name: | PROTOPORPHYRIN IX CONTAINING NI(II) | Formula: | C34 H32 N4 Ni O4 | SMILES: | CC1=C(CCC(O)=O)C2=Cc3n4[Ni][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.Ni/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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| 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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| ICA | Name: | ISOCITRATE CALCIUM COMPLEX | Formula: | C6 H7 Ca O7 | SMILES: | OC(=O)C[CH]([CH](O[Ca])C(O)=O)C(O)=O | InChi: | InChI=1S/C6H7O7.Ca.H/c7-3(8)1-2(5(10)11)4(9)6(12)13 | Definition date: | 1999-07-08 | Last modified: | 2023-09-23 | Identifier: | [(2~{R},3~{S})-3-carboxy-1,5-bis(oxidanyl)-1,5-bis(oxidanylidene)pentan-2-yl]oxycalcium |
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| IMF | Name: | TETRA(IMIDAZOLE)DIAQUACOPPER (I) | Formula: | C12 H20 Cu N8 O2 | SMILES: | O.O.[Cu+].[nH]1ccnc1.[nH]2ccnc2.[nH]3ccnc3.[nH]4ccnc4 | InChi: | InChI=1S/4C3H4N2.Cu.2H2O/c4*1-2-5-3-4-1 | Definition date: | 2001-10-08 | Last modified: | 2023-09-23 | Identifier: | tetrakis(1~{H}-imidazol-3-yl)-bis($l^{3}-oxidanyl)copper(1+) |
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| IRI | Name: | IRIDIUM HEXAMMINE ION | Formula: | H18 Ir N6 | SMILES: | N.N.N.N.N.N.[Ir+3] | InChi: | InChI=1S/Ir.6H3N/h | Definition date: | 2001-04-02 | Last modified: | 2023-09-23 | Identifier: | hexakis($l^{4}-azanyl)iridium(3+) |
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| VTJ | Name: | compound | Formula: | C29 H30 N2 O3 S | SMILES: | C[S](=O)(=O)c1cccc2[nH]c3c(CCCc4ccc(CN5CC[C](O)(C5)c6ccccc6)cc34)c12 | InChi: | InChI=1S/C29H30N2O3S/c1-35(33,34)26-12-6-11-25-27(26)23-10-5-7-21-14-13-20(17-24(21)28(23)30-25)18-31-16-15-29(32,19-31)22-8-3-2-4-9-22/h2-4,6,8-9,11-14,17,30,32H,5,7,10,15-16,18-19H2,1H3/t29-/m1/s1 | Definition date: | 2023-03-31 | Last modified: | 2023-09-22 | Release date: | 2023-09-27 |
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| VFO | Name: | (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-7-fluoranyl-6-(4-methyl-1,3-thiazol-5-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-oxidanyl-pyrrolidine-2-carboxamide | Formula: | C29 H36 F2 N4 O4 S | SMILES: | Cc1ncsc1c2cc3CCC[CH](NC(=O)[CH]4C[CH](O)CN4C(=O)[CH](NC(=O)C5(F)CC5)C(C)(C)C)c3cc2F | InChi: | InChI=1S/C29H36F2N4O4S/c1-15-23(40-14-32-15)19-10-16-6-5-7-21(18(16)12-20(19)30)33-25(37)22-11-17(36)13-35(22)26(38)24(28(2,3)4)34-27(39)29(31)8-9-29/h10,12,14,17,21-22,24,36H,5-9,11,13H2,1-4H3,(H,33,37)(H,34,39)/t17-,21+,22+,24-/m1/s1 | Definition date: | 2023-03-06 | Last modified: | 2023-09-22 | Release date: | 2023-09-27 | Identifier: | (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-7-fluoranyl-6-(4-methyl-1,3-thiazol-5-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-oxidanyl-pyrrolidine-2-carboxamide |
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| VH3 | Name: | (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[5-fluoranyl-2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide | Formula: | C28 H36 F2 N4 O5 S | SMILES: | COc1cc(c(F)cc1[CH](C)NC(=O)[CH]2C[CH](O)CN2C(=O)[CH](NC(=O)C3(F)CC3)C(C)(C)C)c4scnc4C | InChi: | InChI=1S/C28H36F2N4O5S/c1-14(17-10-19(29)18(11-21(17)39-6)22-15(2)31-13-40-22)32-24(36)20-9-16(35)12-34(20)25(37)23(27(3,4)5)33-26(38)28(30)7-8-28/h10-11,13-14,16,20,23,35H,7-9,12H2,1-6H3,(H,32,36)(H,33,38)/t14-,16+,20-,23+/m0/s1 | Definition date: | 2023-03-06 | Last modified: | 2023-09-22 | Release date: | 2023-09-27 | Identifier: | (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[5-fluoranyl-2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
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| U9F | Name: | {3-[(1M,2M)-2-{[(1S,2P)-1H,1'H-[2,2'-bipyrrol]-5-yl-kappaN~1~]methylidene}-2H-pyrrol-5-yl-kappaN]-N-(2-{2-[3-({(3M)-3-[(4aM)-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl]phenyl}amino)-3-oxopropoxy]ethoxy}ethyl)propanamidato}(difluorido)boron | Formula: | C47 H46 B F3 I N9 O7 | SMILES: | F[B-]1(F)[N+]=2C(=Cc3ccc(c4ccc[NH]4)n31)C=CC=2CCC(=O)NCCOCCOCCC(=O)Nc1cccc(c1)N1C2=C(C)C(=O)N(C)C(Nc3ccc(I)cc3F)=C2C(=O)N(C1=O)C1CC1 | InChi: | InChI=1S/C47H46BF3IN9O7/c1-28-43-42(44(57(2)45(28)64)56-37-15-8-29(52)25-36(37)49)46(65)59(31-9-10-31)47(66)58(43)33-6-3-5-30(26-33)55-41(63)18-21-67-23-24-68-22-20-54-40(62)17-14-32-11-12-34-27-35-13-16-39(38-7-4-19-53-38)61(35)48(50,51)60(32)34/h3-8,11-13,15-16,19,25-27,31,53,56H,9-10,14,17-18,20-24H2,1-2H3,(H,54,62)(H,55,63) | Definition date: | 2023-08-30 | Last modified: | 2023-09-22 | Release date: | 2023-09-27 | Identifier: | {3-[(1M,2M)-2-{[(1S,2P)-1H,1'H-[2,2'-bipyrrol]-5-yl-kappaN~1~]methylidene}-2H-pyrrol-5-yl-kappaN]-N-(2-{2-[3-({(3M)-3-[(4aM)-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl]phenyl}amino)-3-oxopropoxy]ethoxy}ethyl)propanamidato}(difluorido)boron |
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| V3O | Name: | N-[(4P)-2-(4-chloroanilino)-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]acetamide | Formula: | C15 H13 Cl N4 O S2 | SMILES: | CC(=O)Nc1nc(C)c(s1)c1csc(Nc2ccc(Cl)cc2)n1 | InChi: | InChI=1S/C15H13ClN4OS2/c1-8-13(23-15(17-8)18-9(2)21)12-7-22-14(20-12)19-11-5-3-10(16)4-6-11/h3-7H,1-2H3,(H,19,20)(H,17,18,21) | Definition date: | 2023-09-07 | Last modified: | 2023-09-22 | Release date: | 2023-09-27 | Identifier: | N-[(4P)-2-(4-chloroanilino)-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]acetamide |
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| VYQ | Name: | (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide | Formula: | C28 H37 F N4 O4 S | SMILES: | C[CH](NC(=O)[CH]1C[CH](O)CN1C(=O)[CH](NC(=O)C2(F)CC2)C(C)(C)C)c3ccc(cc3C)c4scnc4C | InChi: | InChI=1S/C28H37FN4O4S/c1-15-11-18(22-17(3)30-14-38-22)7-8-20(15)16(2)31-24(35)21-12-19(34)13-33(21)25(36)23(27(4,5)6)32-26(37)28(29)9-10-28/h7-8,11,14,16,19,21,23,34H,9-10,12-13H2,1-6H3,(H,31,35)(H,32,37)/t16-,19+,21-,23+/m0/s1 | Definition date: | 2023-04-13 | Last modified: | 2023-09-22 | Release date: | 2023-09-27 | Identifier: | (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
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| VYT | Name: | Azo-Combretastatin A4 (trans) | Formula: | C16 H18 N2 O5 | SMILES: | COc1ccc(cc1O)N=Nc2cc(OC)c(OC)c(OC)c2 | InChi: | InChI=1S/C16H18N2O5/c1-20-13-6-5-10(7-12(13)19)17-18-11-8-14(21-2)16(23-4)15(9-11)22-3/h5-9,19H,1-4H3/b18-17+ | Synonyms: | 2-methoxy-5-[(E)-(3,4,5-trimethoxyphenyl)diazenyl]phenol | Definition date: | 2023-09-20 | Last modified: | 2023-09-22 | Release date: | 2023-09-27 | Identifier: | 2-methoxy-5-[(~{E})-(3,4,5-trimethoxyphenyl)diazenyl]phenol |
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| KM6 | Name: | 2-(4-chlorophenyl)-1,3,4-oxadiazole | Formula: | C8 H5 Cl N2 O | SMILES: | Clc1ccc(cc1)c2ocnn2 | InChi: | InChI=1S/C8H5ClN2O/c9-7-3-1-6(2-4-7)8-11-10-5-12-8/h1-5H | Definition date: | 2022-09-27 | Last modified: | 2023-09-22 | Release date: | 2023-09-27 | Identifier: | 2-(4-chlorophenyl)-1,3,4-oxadiazole |
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| WLE | Name: | 4-[(3-methoxyphenyl)carbamamido]benzene-1-sulfonamide | Formula: | C14 H15 N3 O4 S | SMILES: | O=S(N)(=O)c1ccc(NC(=O)Nc2cccc(OC)c2)cc1 | InChi: | InChI=1S/C14H15N3O4S/c1-21-12-4-2-3-11(9-12)17-14(18)16-10-5-7-13(8-6-10)22(15,19)20/h2-9H,1H3,(H2,15,19,20)(H2,16,17,18) | Definition date: | 2022-09-27 | Last modified: | 2023-09-22 | Release date: | 2023-09-27 | Identifier: | 4-[(3-methoxyphenyl)carbamamido]benzene-1-sulfonamide |
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| U0X | Name: | (2~{S},3~{S},4~{R},5~{S},6~{R})-2-(fluoranylmethyl)-6-[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-(fluoranylmethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxane-3,4,5-triol | Formula: | C12 H20 F2 O9 | SMILES: | O[CH]1[CH](O)[CH](CF)O[CH](O[CH]2O[CH](CF)[CH](O)[CH](O)[CH]2O)[CH]1O | InChi: | InChI=1S/C12H20F2O9/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-12,15-20H,1-2H2/t3-,4-,5-,6-,7-,8+,9+,10-,11-,12-/m1/s1 | Definition date: | 2023-05-11 | Last modified: | 2023-09-22 | Release date: | 2023-09-27 | Identifier: | (2~{S},3~{S},4~{R},5~{S},6~{R})-2-(fluoranylmethyl)-6-[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-(fluoranylmethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxane-3,4,5-triol |
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| XIO | Name: | [(2~{S})-2-[[4-(2-azanylethanoylamino)-7-[[(2~{S})-3-[2-(4-nitrophenyl)sulfanyl-1~{H}-indol-3-yl]-1-oxidanylidene-1-sodiooxy-propan-2-yl]amino]-4-[3-[[(2~{S})-3-[2-(4-nitrophenyl)sulfanyl-1~{H}-indol-3-yl]-1-oxidanylidene-1-sodiooxy-propan-2-yl]amino]-3-oxidanylidene-propyl]-7-oxidanylidene-heptanoyl]amino]-3-[2-(4-nitrophenyl)sulfanyl-1~{H}-indol-3-yl]propanoyl]oxysodium | Formula: | C63 H59 N11 O16 S3 | SMILES: | NCC(=O)N[C](CCC(=O)N[CH](Cc1c([nH]c2ccccc12)Sc3ccc(cc3)[N+]([O-])=O)C(O)=O)(CCC(=O)N[CH](Cc4c([nH]c5ccccc45)Sc6ccc(cc6)[N+]([O-])=O)C(O)=O)CCC(=O)N[CH](Cc7c([nH]c8ccccc78)Sc9ccc(cc9)[N+]([O-])=O)C(O)=O | InChi: | InChI=1S/C63H59N11O16S3/c64-34-56(78)71-63(28-25-53(75)65-50(60(79)80)31-44-41-7-1-4-10-47(41)68-57(44)91-38-19-13-35(14-20-38)72(85)86,29-26-54(76)66-51(61(81)82)32-45-42-8-2-5-11-48(42)69-58(45)92-39-21-15-36(16-22-39)73(87)88)30-27-55(77)67-52(62(83)84)33-46-43-9-3-6-12-49(43)70-59(46)93-40-23-17-37(18-24-40)74(89)90/h1-24,50-52,68-70H,25-34,64H2,(H,65,75)(H,66,76)(H,67,77)(H,71,78)(H,79,80)(H,81,82)(H,83,84)/t50-,51-,52-/m0/s1 | Definition date: | 2023-06-07 | Last modified: | 2023-09-22 | Release date: | 2023-09-27 | Identifier: | (2~{S})-2-[[4-(2-azanylethanoylamino)-7-[[(2~{S})-3-[2-(4-nitrophenyl)sulfanyl-1~{H}-indol-3-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-[3-[[(2~{S})-3-[2-(4-nitrophenyl)sulfanyl-1~{H}-indol-3-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanylidene-propyl]-7-oxidanylidene-heptanoyl]amino]-3-[2-(4-nitrophenyl)sulfanyl-1~{H}-indol-3-yl]propanoic acid |
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| YYD | Name: | 6-amino-6-deoxy-alpha-D-glucopyranose | Formula: | C6 H13 N O5 | SMILES: | OC1C(O)C(OC(O)C1O)CN | InChi: | InChI=1S/C6H13NO5/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6+/m1/s1 | Definition date: | 2012-12-17 | Last modified: | 2023-09-22 | Release date: | 2023-09-27 | Identifier: | 6-amino-6-deoxy-alpha-D-glucopyranose |
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| W4Z | Name: | N-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl]ethanamide | Formula: | C8 H15 N O6 | SMILES: | CC(=O)NC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O | InChi: | InChI=1S/C8H15NO6/c1-3(10)9-2-4-5(11)6(12)7(13)8(14)15-4/h4-8,11-14H,2H2,1H3,(H,9,10)/t4-,5-,6+,7-,8+/m1/s1 | Definition date: | 2023-09-20 | Last modified: | 2023-09-22 | Release date: | 2023-09-27 | Identifier: | ~{N}-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl]ethanamide |
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| ZLL | Name: | 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide | Formula: | C19 H20 Br F2 N3 O | SMILES: | Fc1cc(F)cc(CN2CCN(CC2)C(=O)NCc3ccc(Br)cc3)c1 | InChi: | InChI=1S/C19H20BrF2N3O/c20-16-3-1-14(2-4-16)12-23-19(26)25-7-5-24(6-8-25)13-15-9-17(21)11-18(22)10-15/h1-4,9-11H,5-8,12-13H2,(H,23,26) | Definition date: | 2022-12-02 | Last modified: | 2023-09-22 | Release date: | 2023-09-27 | Identifier: | 4-[[3,5-bis(fluoranyl)phenyl]methyl]-~{N}-[(4-bromophenyl)methyl]piperazine-1-carboxamide |
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