molecule_id int64 1 2.6k | image stringlengths 12 15 | role stringclasses 2
values | names_alias_set stringlengths 2 1.31k ⌀ | cano_smiles stringlengths 1 764 ⌀ |
|---|---|---|---|---|
773 | images/773.png | molecule | 1H-pyrrole-2-carboxylate|Pyrrole-2-carboxylate | C1=CNC(=C1)C(=O)[O-] |
774 | images/774.png | molecule | acetylalaninate | null |
775 | images/775.png | molecule | 2-Acetamido-3-Phenylpropanoate | null |
777 | images/777.png | molecule | acetylphenylalaninate | [O-]C(=O)C(Cc1ccccc1)NC(=O)C |
780 | images/780.png | molecule | Cyclohexanemethylamine|cyclohexylmethanamine | C1CCC(CC1)CN |
784 | images/784.png | molecule | 1,1'-(1,4-phenylenebis(methylene))bis(pyridin-1-ium-3-carboxylate)|1,1'-(1,4-phenylenebis(methylene))bis(pyridin-1... | [O-]C(=O)c1ccc[n+](c1)Cc1ccc(cc1)C[n+]1cccc(c1)C(=O)[O-] |
786 | images/786.png | molecule | 1,1'-(1,4-phenylenebis(methylene))bis(pyridin-1-ium-4-carboxylate)|1,1'-(1,4-phenylenebis(methylene))bis(pyridin-1... | [O-]C(=O)c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)C(=O)[O-] |
787 | images/787.png | molecule | Ammonium nitrate|azanium;nitrate | [NH4+].[N+](=O)([O-])[O-] |
788 | images/788.png | molecule | Nitric acid|nitric acid | [N+](=O)(O)[O-] |
789 | images/789.png | molecule | Lithium nitrate | null |
790 | images/790.png | molecule | Sodium nitrate | null |
791 | images/791.png | molecule | Potassium nitrate | null |
792 | images/792.png | molecule | Strontium nitrate|strontium;dinitrate | [N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Sr+2] |
793 | images/793.png | molecule | Magnesium nitrate | null |
794 | images/794.png | molecule | Calcium nitrate|calcium;dinitrate | [N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Ca+2] |
795 | images/795.png | molecule | Rubidium nitrate|rubidium(1+);nitrate | [N+](=O)([O-])[O-].[Rb+] |
796 | images/796.png | molecule | Cesium nitrate | null |
797 | images/797.png | molecule | Barium nitrate|barium(2+);dinitrate | [N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Ba+2] |
798 | images/798.png | molecule | Ytterbium nitrate | null |
799 | images/799.png | molecule | Lanthanum(III) nitrate hexahydrate|lanthanum(3+);trinitrate;hexahydrate | [N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].O.O.O.O.O.O.[La+3] |
800 | images/800.png | molecule | Iron(III) nitrate nonahydrate|iron(3+);trinitrate;nonahydrate | [N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].O.O.O.O.O.O.O.O.O.[Fe+3] |
801 | images/801.png | molecule | Nickel nitrate | null |
802 | images/802.png | molecule | Rubidium chloride|rubidium(1+);chloride | [Cl-].[Rb+] |
803 | images/803.png | molecule | Cesium chloride|Cesium chloride, Caesium chloride|cesium;chloride | [Cl-].[Cs+] |
804 | images/804.png | molecule | Calcium chloride|calcium;dichloride | [Cl-].[Cl-].[Ca+2] |
805 | images/805.png | molecule | Strontium chloride hexahydrate|strontium;dichloride;hexahydrate | O.O.O.O.O.O.[Cl-].[Cl-].[Sr+2] |
806 | images/806.png | molecule | Barium chloride|barium(2+);dichloride | [Cl-].[Cl-].[Ba+2] |
807 | images/807.png | molecule | Lanthanum chloride heptahydrate|lanthanum(3+);trichloride;heptahydrate | O.O.O.O.O.O.O.[Cl-].[Cl-].[Cl-].[La+3] |
808 | images/808.png | molecule | Lithium chloride|lithium;chloride | [Li+].[Cl-] |
809 | images/809.png | molecule | Magnesium chloride|magnesium;dichloride | [Mg+2].[Cl-].[Cl-] |
811 | images/811.png | molecule | Ammonium chloride|azanium;chloride | [NH4+].[Cl-] |
812 | images/812.png | molecule | Silver chloride|chlorosilver | Cl[Ag] |
813 | images/813.png | molecule | Nickel chloride|dichloronickel | Cl[Ni]Cl |
814 | images/814.png | molecule | Copper chloride|Cupric chloride|dichlorocopper | Cl[Cu]Cl |
815 | images/815.png | molecule | Zinc chloride|dichlorozinc | Cl[Zn]Cl |
816 | images/816.png | molecule | Aluminum trichloride|trichloroalumane | [Al](Cl)(Cl)Cl |
817 | images/817.png | molecule | Iron trichloride|Iron(III) chloride|trichloroiron | Cl[Fe](Cl)Cl |
818 | images/818.png | molecule | Ytterbium trichloride|Ytterbium(III) chloride|trichloroytterbium | Cl[Yb](Cl)Cl |
819 | images/819.png | molecule | DSMI | null |
820 | images/820.png | molecule | 2-hydroxyethyl-[2-[18-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethyl]-dimethylazanium|PDI-Bis(Et-Me2N-Et-OH) | C[N+](C)(CCN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=C6C4=CC=C7C6=C(C=C5)C(=O)N(C7=O)CC[N+](C)(C)CCO)C1=O)CCO |
821 | images/821.png | molecule | Lithium perchlorate|lithium;perchlorate | [Li+].[O-]Cl(=O)(=O)=O |
822 | images/822.png | molecule | Neodymium trichloride | null |
823 | images/823.png | molecule | Samarium trichloride | null |
824 | images/824.png | molecule | Europium trichloride | null |
825 | images/825.png | molecule | Gadolinium trichloride|Gadolinium(III) chloride|trichlorogadolinium | Cl[Gd](Cl)Cl |
826 | images/826.png | molecule | Dysprosium trichloride | null |
827 | images/827.png | molecule | Tetrapropylammonium chloride | null |
828 | images/828.png | molecule | Methanaminium|Methylammonium|methylazanium | C[NH3+] |
829 | images/829.png | molecule | Ethylammonium | null |
830 | images/830.png | host | 3,3'-[1,4,10,13-tetraoxa-7,16-diazacyclooctadec... | null |
831 | images/831.png | molecule | K+|Potassium cation|potassium(1+) | [K+] |
832 | images/832.png | host | 2-Hydroxy-3-(1,4,7,10-tetraoxa-13-azacyclopenta... | null |
833 | images/833.png | host | 13-(2-Hydroxy-3-formyl-5-bromobenzyl)-1,4,7,10-... | null |
834 | images/834.png | host | 16-(2-Hydroxy-3-formyl-5-bromobenzyl)-1,4,7,10,... | null |
848 | images/848.png | molecule | Rb+|Rubidium cation | [Rb+] |
849 | images/849.png | molecule | Cesium cation|Cs+ | [Cs+] |
851 | images/851.png | molecule | 10-Methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium dinitrate|Lucigenin | C[n+]1c2ccccc2c(c2c1cccc2)c1c2ccccc2[n+](c2c1cccc2)C.[O-][N+](=O)[O-].[O-][N+](=O)[O-] |
853 | images/853.png | host | sCx5 | null |
854 | images/854.png | host | stCx4 | null |
855 | images/855.png | host | Cx4R | null |
857 | images/857.png | host | sCx6 | null |
860 | images/860.png | host | sCx8 | null |
861 | images/861.png | molecule | 4-[(E)-2-(3,10a-dihydropyren-1-yl)vinyl]-1-meth... | null |
866 | images/866.png | molecule | N-methyl-N-(4-(2-(1-methylpyridin-4(1H)-ylidene)ethylidene)cyclohexa-2,5-dien-1-ylidene)methanaminium|N-methyl-N-(4-(2-(1-methylpyridin-4(1H)-ylidene... | CN1C=CC(=CC=C2C=CC(=[N+](C)C)C=C2)C=C1 |
874 | images/874.png | molecule | 1-Heptanol | null |
875 | images/875.png | molecule | Propionic acid | null |
876 | images/876.png | molecule | Valeric acid | null |
878 | images/878.png | molecule | Heptanoic acid | null |
879 | images/879.png | molecule | Octanoic acid | null |
880 | images/880.png | molecule | Nonanoic acid | null |
887 | images/887.png | host | Hexabenzyl-CB6 | null |
890 | images/890.png | molecule | Pinacolone | CC(=O)C(C)(C)C |
891 | images/891.png | molecule | Acetophenone | CC(=O)c1ccccc1 |
892 | images/892.png | molecule | 1-Phenyl-2-butanone | CCC(=O)Cc1ccccc1 |
893 | images/893.png | molecule | tert-Butylbenzylketone | O=C(C(C)(C)C)Cc1ccccc1 |
895 | images/895.png | molecule | 2-(1H-benzimidazol-2-yl)phenol | Oc1ccccc1c1nc2c([nH]1)cccc2 |
899 | images/899.png | molecule | 2,2,3,3-tetradeuterio-3-trimethylsilyl-propanoic acid|TMSP | OC(=O)C(C([Si](C)(C)C)([2H])[2H])([2H])[2H] |
902 | images/902.png | molecule | Melamine | Nc1nc(N)nc(n1)N |
903 | images/903.png | molecule | Methyl acetate | COC(=O)C |
904 | images/904.png | molecule | Benzimidazole | C12=CC=CC=C1NC=N2 |
905 | images/905.png | molecule | Albendazole | CCCSC1=CC=C2C(NC(NC(OC)=O)=N2)=C1 |
906 | images/906.png | molecule | Carbendazim | COC(NC1=NC2=CC=CC=C2N1)=O |
907 | images/907.png | molecule | Thiabendazole | c1scc(n1)c1nc2c([nH]1)cccc2 |
908 | images/908.png | molecule | Fuberidazole | c1coc(c1)c1nc2c([nH]1)cccc2 |
909 | images/909.png | molecule | Trifluoroacetic acid | null |
911 | images/911.png | molecule | 3-N,3-N,6-N,6-N-tetramethylacridine-3,6-diamine;hydrochloride|Acridine Orange hydrochloride (protonated) | CN(C)C1=CC2=C(C=C1)C=C3C=CC(=CC3=N2)N(C)C.Cl |
917 | images/917.png | molecule | Magnesium cation|Mg2+|magnesium(2+) | [Mg+2] |
918 | images/918.png | molecule | Ca2+|Calcium cation|calcium(2+) | [Ca+2] |
919 | images/919.png | molecule | Ba2+|Barium cation|barium(2+) | [Ba+2] |
920 | images/920.png | molecule | Sr2+|Strontium cation|strontium(2+) | [Sr+2] |
921 | images/921.png | host | [2.2.1]Cryptand | null |
922 | images/922.png | molecule | Ag+|Silver cation|silver(1+) | [Ag+] |
925 | images/925.png | molecule | 3-acetyloxy-4-(trimethylazaniumyl)butanoate|Acetyl-D/L-Carnitine | CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C |
932 | images/932.png | molecule | 1,12-Diaminododecane | null |
933 | images/933.png | molecule | 2-Propanol|Isopropanol|propan-2-ol | CC(C)O |
934 | images/934.png | molecule | (R)-1-(2-naphthyl)ethylammonium|[(1R)-1-naphthalen-2-ylethyl]azanium | CC(C1=CC2=CC=CC=C2C=C1)[NH3+] |
935 | images/935.png | molecule | tert-Butanol | null |
936 | images/936.png | molecule | 1-Adamantanol|adamantan-1-ol | C1C2CC3CC1CC(C2)(C3)O |
938 | images/938.png | molecule | 3-ethyl-12H-indolo[2,3-a]quinolizin-5-ium;perchlorate|Flavopereirine perchlorate | CCC1=C[N+]2=C(C=C1)C3=C(C=C2)C4=CC=CC=C4N3.[O-]Cl(=O)(=O)=O |
939 | images/939.png | host | [3.2.2]Cryptand | null |
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