 | | ZUP | | Name: | 2-[[3-(2-phenylethoxy)phenyl]amino]pyridine-3-carboxylic acid | | Formula: | C20 H18 N2 O3 | | SMILES: | OC(=O)c1cccnc1Nc2cccc(OCCc3ccccc3)c2 | | InChi: | InChI=1S/C20H18N2O3/c23-20(24)18-10-5-12-21-19(18)22-16-8-4-9-17(14-16)25-13-11-15-6-2-1-3-7-15/h1-10,12,14H,11,13H2,(H,21,22)(H,23,24) | | Definition date: | 2023-07-05 | | Last modified: | 2023-11-17 | | Release date: | 2023-11-22 | | Identifier: | 2-[[3-(2-phenylethoxy)phenyl]amino]pyridine-3-carboxylic acid |
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 | | OJX | | Name: | 5-methyl-4-oxidanyl-pyrazin-4-ium-2-carboxylic acid | | Formula: | C6 H7 N2 O3 | | SMILES: | Cc1cnc(c[n+]1O)C(O)=O | | InChi: | InChI=1S/C6H6N2O3/c1-4-2-7-5(6(9)10)3-8(4)11/h2-3H,1H3,(H-,7,9,10,11)/p+1 | | Definition date: | 2023-02-07 | | Last modified: | 2023-11-17 | | Release date: | 2023-11-22 | | Identifier: | 5-methyl-4-oxidanyl-pyrazin-4-ium-2-carboxylic acid |
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 | | VIC | | Name: | 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-isoquinoline | | Formula: | C24 H29 N O4 | | SMILES: | CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC | | InChi: | InChI=1S/C24H29NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-12,14-16H,5-8,13H2,1-4H3 | | Definition date: | 2023-07-23 | | Last modified: | 2023-11-17 | | Release date: | 2023-11-22 | | Identifier: | 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-isoquinoline |
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 | | QQC | | Name: | 3-[(4-chloranyl-2-fluoranyl-phenyl)methyl]-2-methyl-~{N}-(5-methyl-1~{H}-pyrazol-3-yl)-8-(morpholin-4-ylmethyl)imidazo[1,2-b]pyridazin-6-amine | | Formula: | C23 H25 Cl F N7 O | | SMILES: | Cc1[nH]nc(Nc2cc(CN3CCOCC3)c4nc(C)c(Cc5ccc(Cl)cc5F)n4n2)c1 | | InChi: | InChI=1S/C23H25ClFN7O/c1-14-9-21(29-28-14)27-22-11-17(13-31-5-7-33-8-6-31)23-26-15(2)20(32(23)30-22)10-16-3-4-18(24)12-19(16)25/h3-4,9,11-12H,5-8,10,13H2,1-2H3,(H2,27,28,29,30) | | Definition date: | 2022-11-11 | | Last modified: | 2023-11-17 | | Release date: | 2023-11-22 | | Identifier: | 3-[(4-chloranyl-2-fluoranyl-phenyl)methyl]-2-methyl-~{N}-(5-methyl-1~{H}-pyrazol-3-yl)-8-(morpholin-4-ylmethyl)imidazo[1,2-b]pyridazin-6-amine |
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 | | QTI | | Name: | 3-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]sulfonylbenzenesulfonamide | | Formula: | C21 H22 F N3 O4 S3 | | SMILES: | N[S](=O)(=O)c1cccc(c1)[S](=O)(=O)N2CCN(CC2)Cc3sc(cc3)c4ccccc4F | | InChi: | InChI=1S/C21H22FN3O4S3/c22-20-7-2-1-6-19(20)21-9-8-16(30-21)15-24-10-12-25(13-11-24)32(28,29)18-5-3-4-17(14-18)31(23,26)27/h1-9,14H,10-13,15H2,(H2,23,26,27) | | Definition date: | 2022-11-14 | | Last modified: | 2023-11-17 | | Release date: | 2023-11-22 | | Identifier: | 3-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]sulfonylbenzenesulfonamide |
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 | | OVR | | Name: | (1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate | | Formula: | C17 H23 N O4 | | SMILES: | CN1C2CC(CC1C(O)C2)OC(=O)C(CO)c1ccccc1 | | InChi: | InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14+,15+,16-/m0/s1 | | Definition date: | 2022-05-18 | | Last modified: | 2023-11-17 | | Release date: | 2023-11-22 | | Identifier: | (1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate |
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 | | OW0 | | Name: | (1R,2R,4S,5S,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate | | Formula: | C17 H21 N O4 | | SMILES: | OCC(c1ccccc1)C(=O)OC1CC2N(C)C(C1)C1OC21 | | InChi: | InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1 | | Definition date: | 2022-05-18 | | Last modified: | 2023-11-17 | | Release date: | 2023-11-22 | | Identifier: | (1R,2R,4S,5S,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate |
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 | | QXU | | Name: | 1-[(2~{S},3~{R})-3-phenyloxiran-2-yl]ethanone | | Formula: | C10 H10 O2 | | SMILES: | CC(=O)[CH]1O[CH]1c2ccccc2 | | InChi: | InChI=1S/C10H10O2/c1-7(11)9-10(12-9)8-5-3-2-4-6-8/h2-6,9-10H,1H3/t9-,10-/m1/s1 | | Definition date: | 2022-11-16 | | Last modified: | 2023-11-17 | | Release date: | 2023-11-22 | | Identifier: | 1-[(2~{S},3~{R})-3-phenyloxiran-2-yl]ethanone |
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 | | QY3 | | Name: | 2-azanyl-5-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]sulfonyl-benzenesulfonamide | | Formula: | C21 H23 F N4 O4 S3 | | SMILES: | Nc1ccc(cc1[S](N)(=O)=O)[S](=O)(=O)N2CCN(CC2)Cc3sc(cc3)c4ccccc4F | | InChi: | InChI=1S/C21H23FN4O4S3/c22-18-4-2-1-3-17(18)20-8-5-15(31-20)14-25-9-11-26(12-10-25)33(29,30)16-6-7-19(23)21(13-16)32(24,27)28/h1-8,13H,9-12,14,23H2,(H2,24,27,28) | | Definition date: | 2022-11-16 | | Last modified: | 2023-11-17 | | Release date: | 2023-11-22 | | Identifier: | 2-azanyl-5-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]sulfonyl-benzenesulfonamide |
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 | | QKO | | Name: | 1-[(3~{R})-1-(6-nitropyridin-2-yl)pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)thiourea | | Formula: | C16 H18 N6 O4 S2 | | SMILES: | N[S](=O)(=O)c1ccc(NC(=S)N[CH]2CCN(C2)c3cccc(n3)[N+]([O-])=O)cc1 | | InChi: | InChI=1S/C16H18N6O4S2/c17-28(25,26)13-6-4-11(5-7-13)18-16(27)19-12-8-9-21(10-12)14-2-1-3-15(20-14)22(23)24/h1-7,12H,8-10H2,(H2,17,25,26)(H2,18,19,27)/t12-/m1/s1 | | Synonyms: | (R)-4-(3-(1-(6-nitropyridin-2-yl)pyrrolidin-3-yl)thioureido)benzenesulfonamide | | Definition date: | 2022-11-08 | | Last modified: | 2023-11-17 | | Release date: | 2023-11-22 | | Identifier: | 1-[(3~{R})-1-(6-nitropyridin-2-yl)pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)thiourea |
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 | | L6X | | Name: | 4-methoxy-3-oxidanyl-benzoic acid | | Formula: | C8 H8 O4 | | SMILES: | COc1ccc(cc1O)C(O)=O | | InChi: | InChI=1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11) | | Definition date: | 2022-11-16 | | Last modified: | 2023-11-17 | | Release date: | 2023-11-22 | | Identifier: | 4-methoxy-3-oxidanyl-benzoic acid |
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 | | LN9 | | Name: | 1-[2-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,6-bis(oxidanyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one | | Formula: | C21 H24 O10 | | SMILES: | OC[CH]1O[CH](Oc2cc(O)cc(O)c2C(=O)CCc3ccc(O)cc3)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 | | Synonyms: | Phlorizin | | Definition date: | 2022-12-01 | | Last modified: | 2023-11-17 | | Release date: | 2023-11-22 | | Identifier: | 1-[2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,6-bis(oxidanyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one |
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 | | A3Z | | Name: | ~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (~{E})-but-2-enethioate | | Formula: | C15 H27 N2 O8 P S | | SMILES: | CC=CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O | | InChi: | InChI=1S/C15H27N2O8PS/c1-4-5-12(19)27-9-8-16-11(18)6-7-17-14(21)13(20)15(2,3)10-25-26(22,23)24/h4-5,13,20H,6-10H2,1-3H3,(H,16,18)(H,17,21)(H2,22,23,24)/b5-4+/t13-/m0/s1 | | Definition date: | 2023-07-17 | | Last modified: | 2023-11-17 | | Release date: | 2023-11-22 | | Identifier: | ~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (~{E})-but-2-enethioate |
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 | | A5S | | Name: | ~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] 3-oxidanylidenebutanethioate | | Formula: | C15 H27 N2 O9 P S | | SMILES: | CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O | | InChi: | InChI=1S/C15H27N2O9PS/c1-10(18)8-12(20)28-7-6-16-11(19)4-5-17-14(22)13(21)15(2,3)9-26-27(23,24)25/h13,21H,4-9H2,1-3H3,(H,16,19)(H,17,22)(H2,23,24,25)/t13-/m0/s1 | | Definition date: | 2023-07-17 | | Last modified: | 2023-11-17 | | Release date: | 2023-11-22 | | Identifier: | ~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] 3-oxidanylidenebutanethioate |
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 | | E8T | | Name: | (1Z,3E,5S,7S,8R,9S,10S,11R,13R,15R,16S,18Z,25S)-11-ethyl-2,7-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.09,13.08,15.05,16]octacosa-1(2),3,18-triene-20,27,28-trione | | Formula: | C29 H40 N2 O5 | | SMILES: | CC[CH]1C[CH]2C[CH]3[CH]4CC=CC(=O)NCCC[CH]5NC(=O)C(=C(O)C=C[CH]4C[CH](O)[CH]3[CH]2[CH]1C)C5=O | | InChi: | InChI=1S/C29H40N2O5/c1-3-16-12-18-13-20-19-6-4-8-24(34)30-11-5-7-21-28(35)27(29(36)31-21)22(32)10-9-17(19)14-23(33)26(20)25(18)15(16)2/h4,8-10,15-21,23,25-26,32-33H,3,5-7,11-14H2,1-2H3,(H,30,34)(H,31,36)/b8-4-,10-9+,27-22-/t15-,16+,17+,18+,19-,20+,21-,23-,25+,26-/m0/s1 | | Synonyms: | 10-epi-deOH-HSAF | | Definition date: | 2023-06-14 | | Last modified: | 2023-11-17 | | Release date: | 2023-11-22 |
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 | | IJJ | | Name: | 3-(3,4-dimethoxyphenyl)-~{N}-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide | | Formula: | C21 H23 N3 O6 | | SMILES: | COc1ccc(CCNC(=O)c2onc(n2)c3ccc(OC)c(OC)c3)cc1OC | | InChi: | InChI=1S/C21H23N3O6/c1-26-15-7-5-13(11-17(15)28-3)9-10-22-20(25)21-23-19(24-30-21)14-6-8-16(27-2)18(12-14)29-4/h5-8,11-12H,9-10H2,1-4H3,(H,22,25) | | Definition date: | 2023-08-01 | | Last modified: | 2023-11-17 | | Release date: | 2023-11-22 | | Identifier: | 3-(3,4-dimethoxyphenyl)-~{N}-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide |
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 | | IKG | | Name: | ~{N}-[(1~{R})-2-[4-(azetidin-1-ylcarbonyl)phenyl]-1-cyano-ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide | | Formula: | C24 H23 N5 O5 | | SMILES: | COc1ccc(cc1OC)c2noc(n2)C(=O)N[CH](Cc3ccc(cc3)C(=O)N4CCC4)C#N | | InChi: | InChI=1S/C24H23N5O5/c1-32-19-9-8-17(13-20(19)33-2)21-27-23(34-28-21)22(30)26-18(14-25)12-15-4-6-16(7-5-15)24(31)29-10-3-11-29/h4-9,13,18H,3,10-12H2,1-2H3,(H,26,30)/t18-/m1/s1 | | Synonyms: | ACV thioaldehyde | | Definition date: | 2023-08-01 | | Last modified: | 2023-11-17 | | Release date: | 2023-11-22 | | Identifier: | ~{N}-[(1~{R})-2-[4-(azetidin-1-ylcarbonyl)phenyl]-1-cyano-ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide |
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 | | IL8 | | Name: | ~{N}-[2-[4-(azetidin-1-ylcarbonyl)phenyl]ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide | | Formula: | C23 H24 N4 O5 | | SMILES: | COc1ccc(cc1OC)c2noc(n2)C(=O)NCCc3ccc(cc3)C(=O)N4CCC4 | | InChi: | InChI=1S/C23H24N4O5/c1-30-18-9-8-17(14-19(18)31-2)20-25-22(32-26-20)21(28)24-11-10-15-4-6-16(7-5-15)23(29)27-12-3-13-27/h4-9,14H,3,10-13H2,1-2H3,(H,24,28) | | Definition date: | 2023-08-01 | | Last modified: | 2023-11-17 | | Release date: | 2023-11-22 | | Identifier: | ~{N}-[2-[4-(azetidin-1-ylcarbonyl)phenyl]ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide |
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 | | IYJ | | Name: | (6M)-6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine | | Formula: | C9 H7 Cl2 N5 | | SMILES: | Clc1cccc(c1Cl)c1nnc(N)nc1N | | InChi: | InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) | | Definition date: | 2023-08-04 | | Last modified: | 2023-11-17 | | Release date: | 2023-11-22 | | Identifier: | (6M)-6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine |
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 | | K1C | | Name: | 9-[(1~{R},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{S})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]purin-6-amine | | Formula: | C21 H24 F2 N10 O9 P2 | | SMILES: | Nc1ncnc2n(cnc12)[CH]3C[CH]4CO[P](O)(=O)O[CH]5[CH](F)[CH](O[CH]5CO[P](O)(=O)O[CH]4[CH]3F)n6cnc7c(N)ncnc67 | | InChi: | InChI=1S/C21H24F2N10O9P2/c22-11-9(32-6-30-13-17(24)26-4-28-19(13)32)1-8-2-38-43(34,35)42-16-10(3-39-44(36,37)41-15(8)11)40-21(12(16)23)33-7-31-14-18(25)27-5-29-20(14)33/h4-12,15-16,21H,1-3H2,(H,34,35)(H,36,37)(H2,24,26,28)(H2,25,27,29)/t8-,9-,10-,11+,12-,15-,16-,21-/m1/s1 | | Definition date: | 2022-05-16 | | Last modified: | 2023-11-17 | | Release date: | 2023-11-22 | | Identifier: | 9-[(1~{R},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{S})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]purin-6-amine |
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 | | MHX | | Name: | Binuclear [FeFe], di(thiomethyl)amine, carbon monoxide, cyanide cluster (-CO form) | | Formula: | C8 H5 Fe2 N3 O4 S2 | | SMILES: | [Fe+]C(=O)[Fe+]1SCNCS1.[C-]#N.[C-]#N.[C-]#[O+].[C-]#[O+].[C-]#[O+] | | InChi: | InChI=1S/C2H5NS2.2CN.4CO.2Fe/c4-1-3-2-5 | | Definition date: | 2022-07-27 | | Last modified: | 2023-11-12 | | Release date: | 2022-12-14 | | Identifier: | 1,1,7-tris(hydroxymethyl)-8-oxidanylidene-2$l^{3},6$l^{3}-dithia-4-aza-1$l^{6},7$l^{5}-diferratricyclo[4.2.0.0^{2,7}]octane-1,7-dicarbonitrile |
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 | | KPI | | Name: | (2S)-2-amino-6-[(1-hydroxy-1-oxo-propan-2-ylidene)amino]hexanoic acid | | Formula: | C9 H16 N2 O4 | | SMILES: | OC(C(N)CCCCN=C(/C)C(O)=O)=O | | InChi: | InChI=1S/C9H16N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h7H,2-5,10H2,1H3,(H,12,13)(H,14,15)/b11-6+/t7-/m0/s1 | | Definition date: | 2008-07-25 | | Last modified: | 2023-11-11 | | Identifier: | (E)-N~6~-(1-carboxyethylidene)-L-lysine |
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 | | W0Z | | Name: | 4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2,5-bis(fluoranyl)-3-methoxy-benzamide | | Formula: | C13 H13 F2 N3 O4 | | SMILES: | COc1c(N)c(F)cc(C(=O)N[CH]2CCC(=O)NC2=O)c1F | | InChi: | InChI=1S/C13H13F2N3O4/c1-22-11-9(15)5(4-6(14)10(11)16)12(20)17-7-2-3-8(19)18-13(7)21/h4,7H,2-3,16H2,1H3,(H,17,20)(H,18,19,21)/t7-/m0/s1 | | Definition date: | 2023-04-24 | | Last modified: | 2023-11-10 | | Release date: | 2023-11-15 | | Identifier: | 4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2,5-bis(fluoranyl)-3-methoxy-benzamide |
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 | | TXR | | Name: | 5-(3-carboxyphenyl)furan-2-carboxylic acid | | Formula: | C12 H8 O5 | | SMILES: | OC(=O)c1oc(cc1)c2cccc(c2)C(O)=O | | InChi: | InChI=1S/C12H8O5/c13-11(14)8-3-1-2-7(6-8)9-4-5-10(17-9)12(15)16/h1-6H,(H,13,14)(H,15,16) | | Definition date: | 2023-08-30 | | Last modified: | 2023-11-10 | | Release date: | 2023-11-15 | | Identifier: | 5-(3-carboxyphenyl)furan-2-carboxylic acid |
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 | | WIY | | Name: | 4,4,4-trifluorobutan-1-ol | | Formula: | C4 H7 F3 O | | SMILES: | FC(F)(F)CCCO | | InChi: | InChI=1S/C4H7F3O/c5-4(6,7)2-1-3-8/h8H,1-3H2 | | Definition date: | 2023-05-15 | | Last modified: | 2023-11-10 | | Release date: | 2023-11-15 | | Identifier: | 4,4,4-trifluorobutan-1-ol |
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