 | | YIA | | Name: | ~{N}-(4-fluorophenyl)-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-methyl-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide | | Formula: | C35 H39 F2 N4 O3 | | SMILES: | C[N]1(CCCc2ccccc2)CCN(CC1)C(=O)N(Cc3oc(cc3)C(=O)NCCc4ccc(F)cc4)c5ccc(F)cc5 | | InChi: | InChI=1S/C35H39F2N4O3/c1-41(23-5-8-27-6-3-2-4-7-27)24-21-39(22-25-41)35(43)40(31-15-13-30(37)14-16-31)26-32-17-18-33(44-32)34(42)38-20-19-28-9-11-29(36)12-10-28/h2-4,6-7,9-18H,5,8,19-26H2,1H3,(H,38,42) | | Definition date: | 2023-06-19 | | Last modified: | 2024-03-29 | | Release date: | 2024-04-03 | | Identifier: | ~{N}-(4-fluorophenyl)-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-methyl-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide |
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 | | YJ6 | | Name: | 4-[(3,4-dichlorophenyl)methyl]-~{N}-(4-fluorophenyl)-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide | | Formula: | C41 H41 Cl2 F2 N4 O3 | | SMILES: | Fc1ccc(CCNC(=O)c2oc(CN(C(=O)N3CC[N](CCCc4ccccc4)(CC3)Cc5ccc(Cl)c(Cl)c5)c6ccc(F)cc6)cc2)cc1 | | InChi: | InChI=1S/C41H41Cl2F2N4O3/c42-37-18-10-32(27-38(37)43)29-49(24-4-7-30-5-2-1-3-6-30)25-22-47(23-26-49)41(51)48(35-15-13-34(45)14-16-35)28-36-17-19-39(52-36)40(50)46-21-20-31-8-11-33(44)12-9-31/h1-3,5-6,8-19,27H,4,7,20-26,28-29H2,(H,46,50) | | Synonyms: | -(3,4-Dichlorobenzyl)-4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)(4-fluorophenyl)carbamoyl)-1-(3-phenylpropyl)piperazin-1-ium | | Definition date: | 2023-06-19 | | Last modified: | 2024-03-29 | | Release date: | 2024-04-03 | | Identifier: | 4-[(3,4-dichlorophenyl)methyl]-~{N}-(4-fluorophenyl)-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide |
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 | | YJK | | Name: | 4-[(3,4-dichlorophenyl)methyl]-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide | | Formula: | C35 H38 Cl2 F N4 O3 | | SMILES: | Fc1ccc(CCNC(=O)c2oc(CNC(=O)N3CC[N](CCCc4ccccc4)(CC3)Cc5ccc(Cl)c(Cl)c5)cc2)cc1 | | InChi: | InChI=1S/C35H38Cl2FN4O3/c36-31-14-10-28(23-32(31)37)25-42(20-4-7-26-5-2-1-3-6-26)21-18-41(19-22-42)35(44)40-24-30-13-15-33(45-30)34(43)39-17-16-27-8-11-29(38)12-9-27/h1-3,5-6,8-15,23H,4,7,16-22,24-25H2,(H,39,43)(H,40,44) | | Definition date: | 2023-06-19 | | Last modified: | 2024-03-29 | | Release date: | 2024-04-03 | | Identifier: | 4-[(3,4-dichlorophenyl)methyl]-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide |
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 | | A1ADT | | Name: | {3-[(2R,5'R)-9',14'-diethenyl-5'-hydroxy-5',10',15',19'-tetramethyl-5-oxo-4,5-dihydro-3H-spiro[furan-2,4'-[21,22,23,24]tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa[1,3(24),6,8,10,12,14,16(22),17,19]decaen]-20'-yl-kappa~4~N~21'~,N~22'~,N~23'~,N~24'~]propanoato}iron | | Formula: | C34 H32 Fe N4 O5 | | SMILES: | O=C(O)CCC1=C(C)C2=CC3=[N+]4C(=Cc5n6c(C=C7[N+]8=C(C=C1N2[Fe]648)C1(CCC(=O)O1)C7(C)O)c(C=C)c5C)C(C=C)=C3C | | InChi: | InChI=1S/C34H33N4O5.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(12-11-32(41)43-34)33(6,42)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23 | | Definition date: | 2024-01-26 | | Last modified: | 2024-03-29 | | Release date: | 2024-04-03 | | Identifier: | {3-[(2R,5'R,6'M,13'P,21'S,22'P,23'R,24'M)-9',14'-diethenyl-5'-hydroxy-5',10',15',19'-tetramethyl-5-oxospiro[oxolane-2,4'-[21,22,23,24]tetraazapentacyclo[16.2.1.1~3,6~.1~8,11~.1~13,16~]tetracosa[1,3(24),6,8,10,12,14,16(22),17,19]decaen]-20'-yl-kappa~4~N~21'~,N~22'~,N~23'~,N~24'~]propanoato(2-)}iron(2+) |
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 | | A1AEQ | | Name: | (2E)-3-{5-[4-(dimethylamino)phenyl]thiophen-2-yl}but-2-enal | | Formula: | C16 H17 N O S | | SMILES: | C/C(=CC=O)c1ccc(s1)c1ccc(cc1)N(C)C | | InChi: | InChI=1S/C16H17NOS/c1-12(10-11-18)15-8-9-16(19-15)13-4-6-14(7-5-13)17(2)3/h4-11H,1-3H3/b12-10+ | | Definition date: | 2024-02-13 | | Last modified: | 2024-03-29 | | Release date: | 2024-04-03 | | Identifier: | (2E)-3-{5-[4-(dimethylamino)phenyl]thiophen-2-yl}but-2-enal |
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 | | A1H17 | | Name: | 5-[[3,4-bis(chloranyl)-1~{H}-indol-7-yl]sulfamoyl]-~{N},~{N},3-trimethyl-furan-2-carboxamide;ethane | | Formula: | | | SMILES: | CN(C)C(=O)c1oc(cc1C)[S](=O)(=O)Nc2ccc(Cl)c3c(Cl)c[nH]c23 | | InChi: | InChI=1S/C16H15Cl2N3O4S/c1-8-6-12(25-15(8)16(22)21(2)3)26(23,24)20-11-5-4-9(17)13-10(18)7-19-14(11)13/h4-7,19-20H,1-3H3 | | Definition date: | 2024-01-15 | | Last modified: | 2024-03-29 | | Release date: | 2024-04-03 | | Identifier: | 5-[[3,4-bis(chloranyl)-1~{H}-indol-7-yl]sulfamoyl]-~{N},~{N},3-trimethyl-furan-2-carboxamide |
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 | | A1H18 | | Name: | 1-[5-[[3,4-bis(chloranyl)-1~{H}-indol-7-yl]sulfamoyl]-3-methyl-furan-2-yl]carbonyl-~{N}-methyl-piperidine-4-carboxamide | | Formula: | C21 H22 Cl2 N4 O5 S | | SMILES: | CNC(=O)C1CCN(CC1)C(=O)c2oc(cc2C)[S](=O)(=O)Nc3ccc(Cl)c4c(Cl)c[nH]c34 | | InChi: | InChI=1S/C21H22Cl2N4O5S/c1-11-9-16(32-19(11)21(29)27-7-5-12(6-8-27)20(28)24-2)33(30,31)26-15-4-3-13(22)17-14(23)10-25-18(15)17/h3-4,9-10,12,25-26H,5-8H2,1-2H3,(H,24,28) | | Definition date: | 2024-01-15 | | Last modified: | 2024-03-29 | | Release date: | 2024-04-03 | | Identifier: | 1-[5-[[3,4-bis(chloranyl)-1~{H}-indol-7-yl]sulfamoyl]-3-methyl-furan-2-yl]carbonyl-~{N}-methyl-piperidine-4-carboxamide |
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 | | A1H2K | | Name: | 7.10 monoacylglycerol (S-form) | | Formula: | C20 H38 O4 | | SMILES: | CCCCCCCCCC=CCCCCCC(=O)OC[CH](O)CO | | InChi: | InChI=1S/C20H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-19(22)17-21/h10-11,19,21-22H,2-9,12-18H2,1H3/b11-10+/t19-/m0/s1 | | Synonyms: | [(2S)-2,3-bis(oxidanyl)propyl] (E)-heptadec-7-enoate | | Definition date: | 2024-01-19 | | Last modified: | 2024-03-29 | | Release date: | 2024-04-03 | | Identifier: | [(2~{S})-2,3-bis(oxidanyl)propyl] (~{E})-heptadec-7-enoate |
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 | | A1H52 | | Name: | 7.10 monoacylglycerol (R-form) | | Formula: | C20 H38 O4 | | SMILES: | CCCCCCCCCC=CCCCCCC(=O)OC[CH](O)CO | | InChi: | InChI=1S/C20H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-19(22)17-21/h10-11,19,21-22H,2-9,12-18H2,1H3/b11-10+/t19-/m1/s1 | | Synonyms: | [(2R)-2,3-bis(oxidanyl)propyl] (E)-heptadec-7-enoate | | Definition date: | 2024-03-11 | | Last modified: | 2024-03-29 | | Release date: | 2024-04-03 | | Identifier: | [(2~{R})-2,3-bis(oxidanyl)propyl] (~{E})-heptadec-7-enoate |
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 | | OBX | | Name: | [(2~{R},3~{S},4~{R},5~{R})-5-[4-azanyl-2-(4-carbamimidamidobutylamino)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate | | Formula: | C14 H27 N7 O7 P | | SMILES: | NC(=N)NCCCCNc1nc(N)cc[n+]1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O | | InChi: | InChI=1S/C14H26N7O7P/c15-9-3-6-21(14(20-9)19-5-2-1-4-18-13(16)17)12-11(23)10(22)8(28-12)7-27-29(24,25)26/h3,6,8,10-12,22-23H,1-2,4-5,7H2,(H8,15,16,17,18,19,20,24,25,26)/p+1/t8-,10-,11-,12-/m1/s1 | | Synonyms: | agmatidine | | Definition date: | 2023-01-30 | | Last modified: | 2024-03-29 | | Release date: | 2024-04-03 | | Identifier: | [(2~{R},3~{S},4~{R},5~{R})-5-[4-azanyl-2-(4-carbamimidamidobutylamino)pyrimidin-1-ium-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
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 | | Q2F | | Name: | ~{N}-[[4-[[7-ethyl-2,6-bis(oxidanylidene)purin-3-yl]methyl]cyclohexyl]methyl]-3-fluoranyl-4-(oxan-4-yloxy)benzenesulfonamide | | Formula: | C26 H34 F N5 O6 S | | SMILES: | CCn1cnc2N(C[CH]3CC[CH](CC3)CN[S](=O)(=O)c4ccc(OC5CCOCC5)c(F)c4)C(=O)NC(=O)c12 | | InChi: | InChI=1S/C26H34FN5O6S/c1-2-31-16-28-24-23(31)25(33)30-26(34)32(24)15-18-5-3-17(4-6-18)14-29-39(35,36)20-7-8-22(21(27)13-20)38-19-9-11-37-12-10-19/h7-8,13,16-19,29H,2-6,9-12,14-15H2,1H3,(H,30,33,34)/t17-,18- | | Definition date: | 2022-10-11 | | Last modified: | 2024-03-29 | | Release date: | 2024-04-03 | | Identifier: | ~{N}-[[4-[[7-ethyl-2,6-bis(oxidanylidene)purin-3-yl]methyl]cyclohexyl]methyl]-3-fluoranyl-4-(oxan-4-yloxy)benzenesulfonamide |
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 | | MKX | | Name: | [(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-[6-[(4~{S})-4-[(1~{R})-1-oxidanylethyl]-2,5-bis(oxidanylidene)imidazolidin-1-yl]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate | | Formula: | C15 H19 N6 O10 P | | SMILES: | C[CH](O)[CH]1NC(=O)N(C1=O)c2ncnc3n(cnc23)[CH]4O[CH](CO[P](O)(O)=O)[CH](O)[CH]4O | | InChi: | InChI=1S/C15H19N6O10P/c1-5(22)7-13(25)21(15(26)19-7)12-8-11(16-3-17-12)20(4-18-8)14-10(24)9(23)6(31-14)2-30-32(27,28)29/h3-7,9-10,14,22-24H,2H2,1H3,(H,19,26)(H2,27,28,29)/t5-,6-,7+,9-,10-,14-/m1/s1 | | Synonyms: | cyclic N6-threonylcarbamoyladenosine 5'-monophosphate | | Definition date: | 2022-12-26 | | Last modified: | 2024-03-29 | | Release date: | 2024-04-03 | | Identifier: | [(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-[6-[(4~{S})-4-[(1~{R})-1-oxidanylethyl]-2,5-bis(oxidanylidene)imidazolidin-1-yl]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate |
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 | | BYW | | Name: | 2-hydroxy-N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-2-methylpropanamide | | Formula: | C18 H17 F3 N2 O4 | | SMILES: | Fc1cc(cc(F)c1F)c1ccc(cc1)C(NC(=O)C(C)(C)O)C(=O)NO | | InChi: | InChI=1S/C18H17F3N2O4/c1-18(2,26)17(25)22-15(16(24)23-27)10-5-3-9(4-6-10)11-7-12(19)14(21)13(20)8-11/h3-8,15,26-27H,1-2H3,(H,22,25)(H,23,24)/t15-/m1/s1 | | Definition date: | 2023-04-24 | | Last modified: | 2024-03-29 | | Release date: | 2024-04-03 | | Identifier: | 2-hydroxy-N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-2-methylpropanamide |
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 | | RY3 | | Name: | (2S,3R,4R,5R,6S)-2-methyl-6-[4-[oxidanyl(oxidanylidene)-$l^4-azanyl]phenoxy]oxane-3,4,5-triol | | Formula: | C12 H15 N O7 | | SMILES: | C[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-4-2-7(3-5-8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9-,10+,11+,12-/m0/s1 | | Definition date: | 2023-04-04 | | Last modified: | 2024-03-29 | | Release date: | 2024-04-03 | | Identifier: | (2~{S},3~{R},4~{R},5~{R},6~{S})-2-methyl-6-(4-nitrophenoxy)oxane-3,4,5-triol |
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 | | MA6 | | Name: | 6N-DIMETHYLADENOSINE-5'-MONOPHOSHATE | | Formula: | C12 H18 N5 O7 P | | SMILES: | CN(C)c1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O | | InChi: | InChI=1S/C12H18N5O7P/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(19)8(18)6(24-12)3-23-25(20,21)22/h4-6,8-9,12,18-19H,3H2,1-2H3,(H2,20,21,22)/t6-,8-,9-,12-/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2024-03-27 | | Identifier: | N,N-dimethyladenosine 5'-(dihydrogen phosphate) |
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 | | ZTO | | Name: | N-(3-{[(3R)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}phenyl)-4-methoxybenzamide | | Formula: | C23 H19 F N2 O3 | | SMILES: | COc1ccc(cc1)C(=O)Nc1cccc(c1)CC1c2cc(F)ccc2NC1=O | | InChi: | InChI=1S/C23H19FN2O3/c1-29-18-8-5-15(6-9-18)22(27)25-17-4-2-3-14(11-17)12-20-19-13-16(24)7-10-21(19)26-23(20)28/h2-11,13,20H,12H2,1H3,(H,25,27)(H,26,28)/t20-/m1/s1 | | Definition date: | 2023-03-31 | | Last modified: | 2024-03-22 | | Release date: | 2024-03-27 | | Identifier: | N-(3-{[(3R)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}phenyl)-4-methoxybenzamide |
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 | | VFI | | Name: | 4-[8-methoxy-2-methyl-1-(1-phenylethyl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole | | Formula: | C25 H24 N4 O2 | | SMILES: | COc1cc2c(cc1c3c(C)onc3C)ncc4nc(C)n([CH](C)c5ccccc5)c24 | | InChi: | InChI=1S/C25H24N4O2/c1-14-24(16(3)31-28-14)20-11-21-19(12-23(20)30-5)25-22(13-26-21)27-17(4)29(25)15(2)18-9-7-6-8-10-18/h6-13,15H,1-5H3/t15-/m1/s1 | | Definition date: | 2023-07-22 | | Last modified: | 2024-03-22 | | Release date: | 2024-03-27 | | Identifier: | 4-[8-methoxy-2-methyl-1-(1-phenylethyl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole |
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 | | ZJZ | | Name: | 7-(2-azanyl-5-chloranyl-phenyl)-3$l^{3}-thia-5,6$l^{4}-diaza-2$l^{3}-platinatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,6,8,10-pentaen-4-amine | | Formula: | C14 H12 Cl N4 Pt S | | SMILES: | NC(=S)NN=C(c1cc(Cl)ccc1N)c2ccccc2[Pt] | | InChi: | InChI=1S/C14H12ClN4S.Pt/c15-10-6-7-12(16)11(8-10)13(18-19-14(17)20)9-4-2-1-3-5-9 | | Definition date: | 2023-04-01 | | Last modified: | 2024-03-22 | | Release date: | 2024-03-27 | | Identifier: | 7-(2-azanyl-5-chloranyl-phenyl)-3$l^{3}-thia-5,6$l^{4}-diaza-2$l^{3}-platinatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,6,8,10-pentaen-4-amine |
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 | | HTU | | Name: | 4-sulfanylphenol | | Formula: | C6 H6 O S | | SMILES: | Oc1ccc(S)cc1 | | InChi: | InChI=1S/C6H6OS/c7-5-1-3-6(8)4-2-5/h1-4,7-8H | | Definition date: | 2012-02-17 | | Last modified: | 2024-03-22 | | Release date: | 2024-03-27 | | Identifier: | 4-sulfanylphenol |
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 | | VHU | | Name: | (4M)-4-(2-{4-[(3S)-1-acetylpiperidine-3-carbonyl]piperazine-1-carbonyl}-1-benzofuran-7-yl)-1H-isoindol-1-one | | Formula: | C29 H28 N4 O5 | | SMILES: | CC(=O)N1CCCC(C1)C(=O)N1CCN(CC1)C(=O)c1cc2cccc(c2o1)c1cccc2C(=O)N=Cc21 | | InChi: | InChI=1S/C29H28N4O5/c1-18(34)33-10-4-6-20(17-33)28(36)31-11-13-32(14-12-31)29(37)25-15-19-5-2-8-22(26(19)38-25)21-7-3-9-23-24(21)16-30-27(23)35/h2-3,5,7-9,15-16,20H,4,6,10-14,17H2,1H3/t20-/m0/s1 | | Definition date: | 2023-09-12 | | Last modified: | 2024-03-22 | | Release date: | 2024-03-27 | | Identifier: | (4M)-4-(2-{4-[(3S)-1-acetylpiperidine-3-carbonyl]piperazine-1-carbonyl}-1-benzofuran-7-yl)-1H-isoindol-1-one |
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 | | VK0 | | Name: | 2-[(~{E})-[6-(4-methoxyphenyl)-1-methyl-quinolin-4-ylidene]methyl]-3-methyl-1,3-benzothiazole | | Formula: | C26 H23 N2 O S | | SMILES: | COc1ccc(cc1)c1ccc2c(c1)C(C=CN2C)=Cc1sc2ccccc2[n+]1C | | InChi: | InChI=1S/C26H23N2OS/c1-27-15-14-20(17-26-28(2)24-6-4-5-7-25(24)30-26)22-16-19(10-13-23(22)27)18-8-11-21(29-3)12-9-18/h4-17H,1-3H3/q+1 | | Definition date: | 2023-09-13 | | Last modified: | 2024-03-22 | | Release date: | 2024-03-27 | | Identifier: | 2-{(E)-[6-(4-methoxyphenyl)-1-methylquinolin-4(1H)-ylidene]methyl}-3-methyl-1,3-benzothiazol-3-ium |
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 | | VKI | | Name: | 3-[2,16-dioxo-20-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-6,9,12-trioxa-3,15-diazaicosan-1-yl]-2-{(E)-[6-(4-methoxyphenyl)-1-methylquinolin-4(1H)-ylidene]methyl}-1,3-benzothiazol-3-ium | | Formula: | C45 H55 N6 O7 S2 | | SMILES: | O=C1NC2C(CCCCC(=O)NCCOCCOCCOCCNC(=O)C[n+]3c4ccccc4sc3/C=C3C=CN(C)c4ccc(cc43)c3ccc(OC)cc3)SCC2N1 | | InChi: | InChI=1S/C45H54N6O7S2/c1-50-20-17-33(35-27-32(13-16-37(35)50)31-11-14-34(55-2)15-12-31)28-43-51(38-7-3-4-8-39(38)60-43)29-42(53)47-19-22-57-24-26-58-25-23-56-21-18-46-41(52)10-6-5-9-40-44-36(30-59-40)48-45(54)49-44/h3-4,7-8,11-17,20,27-28,36,40,44H,5-6,9-10,18-19,21-26,29-30H2,1-2H3,(H3-,46,47,48,49,52,53,54)/p+1 | | Definition date: | 2023-09-13 | | Last modified: | 2024-03-22 | | Release date: | 2024-03-27 | | Identifier: | 3-[2,16-dioxo-20-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-6,9,12-trioxa-3,15-diazaicosan-1-yl]-2-{(E)-[6-(4-methoxyphenyl)-1-methylquinolin-4(1H)-ylidene]methyl}-1,3-benzothiazol-3-ium |
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 | | VLR | | Name: | 3-{2,16-dioxo-20-[(3aS,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-2-{(E)-[6-(4-methoxyphenyl)-1-methylquinolin-4(1H)-ylidene]methyl}-1,3-benzothiazol-3-ium | | Formula: | C45 H55 N6 O7 S2 | | SMILES: | O=C1NC2C(CCCCC(=O)NCCOCCOCCOCCNC(=O)C[n+]3c4ccccc4sc3/C=C3C=CN(C)c4ccc(cc43)c3ccc(OC)cc3)SCC2N1 | | InChi: | InChI=1S/C45H54N6O7S2/c1-50-20-17-33(35-27-32(13-16-37(35)50)31-11-14-34(55-2)15-12-31)28-43-51(38-7-3-4-8-39(38)60-43)29-42(53)47-19-22-57-24-26-58-25-23-56-21-18-46-41(52)10-6-5-9-40-44-36(30-59-40)48-45(54)49-44/h3-4,7-8,11-17,20,27-28,36,40,44H,5-6,9-10,18-19,21-26,29-30H2,1-2H3,(H3-,46,47,48,49,52,53,54)/p+1/t36-,40-,44+/m1/s1 | | Definition date: | 2023-09-13 | | Last modified: | 2024-03-22 | | Release date: | 2024-03-27 | | Identifier: | 3-{2,16-dioxo-20-[(3aS,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-2-{(E)-[6-(4-methoxyphenyl)-1-methylquinolin-4(1H)-ylidene]methyl}-1,3-benzothiazol-3-ium |
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 | | VMD | | Name: | 4-[[1-[3-[[(2~{R})-2-oxidanyl-2-[(4~{S},5~{R})-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]amino]propyl]-1,2,3-triazol-4-yl]methylamino]benzenesulfonamide | | Formula: | C20 H32 N6 O5 S | | SMILES: | C[CH]1OC(C)(C)O[CH]1[CH](O)CNCCCn2cc(CNc3ccc(cc3)[S](N)(=O)=O)nn2 | | InChi: | InChI=1S/C20H32N6O5S/c1-14-19(31-20(2,3)30-14)18(27)12-22-9-4-10-26-13-16(24-25-26)11-23-15-5-7-17(8-6-15)32(21,28)29/h5-8,13-14,18-19,22-23,27H,4,9-12H2,1-3H3,(H2,21,28,29)/t14-,18-,19-/m1/s1 | | Definition date: | 2023-03-20 | | Last modified: | 2024-03-22 | | Release date: | 2024-03-27 | | Identifier: | 4-[[1-[3-[[(2~{R})-2-oxidanyl-2-[(4~{S},5~{R})-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]amino]propyl]-1,2,3-triazol-4-yl]methylamino]benzenesulfonamide |
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 | | VN9 | | Name: | 3,4-dihydro-1~{H}-quinolin-2-one | | Formula: | C9 H9 N O | | SMILES: | O=C1CCc2ccccc2N1 | | InChi: | InChI=1S/C9H9NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-4H,5-6H2,(H,10,11) | | Definition date: | 2023-03-20 | | Last modified: | 2024-03-22 | | Release date: | 2024-03-27 | | Identifier: | 3,4-dihydro-1~{H}-quinolin-2-one |
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