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 ⌀ |
|---|---|---|---|---|
656 | images/656.png | molecule | N-Methyl codeine | COC1=C2O[C@@H]3[C@]45C2=C(C=C1)C[C@@H]([N+](CC5)(C)C)[C@]4([H])C=C[C@@H]3O |
657 | images/657.png | host | ExBox.4PF6 | null |
658 | images/658.png | molecule | Azulene | null |
659 | images/659.png | molecule | Anthracene|anthracene | C1=CC=C2C=C3C=CC=CC3=CC2=C1 |
660 | images/660.png | molecule | Phenanthrene | null |
662 | images/662.png | molecule | Tetraphene|benzo[a]anthracene | C1=CC=C2C(=C1)C=CC3=CC4=CC=CC=C4C=C32 |
663 | images/663.png | molecule | Chrysene | null |
665 | images/665.png | molecule | Benzo[c]phenanthrene|Tetrahelicene|benzo[c]phenanthrene | C1=CC=C2C(=C1)C=CC3=C2C4=CC=CC=C4C=C3 |
666 | images/666.png | molecule | Triphenylene|triphenylene | C1=CC=C2C(=C1)C3=CC=CC=C3C4=CC=CC=C24 |
667 | images/667.png | molecule | Perylene|perylene | C1=CC2=C3C(=C1)C4=CC=CC5=C4C(=CC=C5)C3=CC=C2 |
669 | images/669.png | molecule | (Z)‐4‐(4‐(2‐(3′,5′‐bis(trifluoromethyl)‐[1,1′‐biphenyl]‐4‐yl)‐1‐cyanovinyl)phenyl)‐1‐methylpyridin‐1‐ium chloride|Cyanostilbene | N#C/C(=C\c1ccc(cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/c1ccc(cc1)c1cc[n+](cc1)C.[Cl-] |
670 | images/670.png | molecule | Cadaverine (fully protonated form)|Pentane-1,5-diamine|Pentane-1,5-diammonium | [NH3+]CCCCC[NH3+] |
671 | images/671.png | molecule | 1,4-Butanediammonium|Butane-1,4-diamine|putrescine (fully protonated form) | [NH3+]CCCC[NH3+] |
672 | images/672.png | molecule | Spermidine | null |
676 | images/676.png | molecule | Ethanamine|Ethylamine|Ethylamine (protonated form) | CC[NH3+] |
677 | images/677.png | molecule | 1-Propylamine|1-propylamine (fully portonated)|Propan-1-amine | CCC[NH3+] |
678 | images/678.png | molecule | Acetic acid | null |
679 | images/679.png | molecule | 1-Butylamine (protonated)|Butan-1-amine|Butylamine (protonated form) | CCCC[NH3+] |
680 | images/680.png | molecule | 1-Pentylammonium|Pentan-1-amine|Pentylamine (protonated form) | CCCCC[NH3+] |
681 | images/681.png | molecule | Hexan-1-amine|Hexylamine (protonated form)|Hexylammonium | CCCCCC[NH3+] |
682 | images/682.png | host | syn-Amide Naphthotube | null |
683 | images/683.png | host | anti-Amide Naphthotube | null |
685 | images/685.png | molecule | 1-Heptylamine (fully protonated)|1-Heptylammonium|1-aminoheptane | CCCCCCC[NH3+] |
686 | images/686.png | molecule | 1-Octylammonium|octan-1-aminium | CCCCCCCC[NH3+] |
687 | images/687.png | molecule | 1,2-Ethylenediamine|1,2-Ethylenediamine (fully protonated)|Ethane-1,2-diamine | [NH3+]CC[NH3+] |
688 | images/688.png | molecule | 1,3-Propandiammonium | null |
691 | images/691.png | molecule | 1,7-Heptanediammonium | null |
692 | images/692.png | molecule | 1,8-Octanediammonium|octane-1,8-diamine | [NH3+]CCCCCCCC[NH3+] |
693 | images/693.png | molecule | 1,10-Decanediammonium|decane-1,10-diamine | [NH3+]CCCCCCCCCC[NH3+] |
694 | images/694.png | host | Triphenylenol-tris([1,3]dioxole)-tris(bicyclo[3... | null |
695 | images/695.png | molecule | 2-Methyloxirane | null |
696 | images/696.png | molecule | 1,2-Butylene oxide|2-ethyloxirane | CCC1CO1 |
697 | images/697.png | molecule | 2,2-Dimethyloxirane | null |
698 | images/698.png | molecule | (2R,3S)-2,3-Dimethyloxirane|(2S,3R)-2,3-dimethyloxirane|cis-2,3-Dimethyloxirane | CC1C(O1)C |
699 | images/699.png | molecule | trans-dimethyloxirane | null |
700 | images/700.png | molecule | Cyclopentene oxide | null |
701 | images/701.png | molecule | 7-Oxabicyclo[4.1.0]heptane|7-oxabicyclo[4.1.0]heptane|Cyclohexene oxide | C1CCC2C(C1)O2 |
702 | images/702.png | molecule | 2-(pent-4-en-1-yl)oxirane | C=CCCCC1CO1 |
704 | images/704.png | molecule | 2-Phenyloxirane|2-phenyloxirane|Styrene oxide | C1C(O1)C2=CC=CC=C2 |
705 | images/705.png | molecule | 2-Methyl-3-phenyloxirane|2-methyl-3-phenyloxirane | CC1C(O1)C2=CC=CC=C2 |
706 | images/706.png | molecule | L-tyrosyl-L-leucyl-L-alanine | CC(C[C@@H](C(=O)N[C@H](C(=O)O)C)NC(=O)[C@H](Cc1ccc(cc1)O)N)C |
707 | images/707.png | molecule | Caffeine | null |
708 | images/708.png | molecule | L-tyrosyl-L-alanyl-L-leucine | CC(C[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)N)C)C |
709 | images/709.png | molecule | L-alanyl-L-tyrosyl-L-leucine | CC(C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H](N)C)C |
710 | images/710.png | molecule | L-Tyrosyl-L-Lysyl-L-Alanine | null |
711 | images/711.png | molecule | L-tyrosyl-L-tyrosyl-L-alanine | Oc1ccc(cc1)C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)Cc1ccc(cc1)O)N |
712 | images/712.png | molecule | L-Tyrosyl-L-Phenylalanyl-L-alanine|L-tyrosyl-L-phenylalanyl-L-alanine|Tyr-Phe-Ala | O=C([C@H](Cc1ccc(cc1)O)N)N[C@H](C(=O)N[C@H](C(=O)O)C)Cc1ccccc1 |
713 | images/713.png | host | 15-Crown-5 | null |
714 | images/714.png | host | 18-Crown-6 | null |
715 | images/715.png | molecule | Potassium chloride|potassium;chloride | [Cl-].[K+] |
717 | images/717.png | molecule | 8-Methoxycaffeine | null |
718 | images/718.png | molecule | N,N',N''-triallylcyanuric acid | null |
719 | images/719.png | molecule | 1,3-Dimethyluracil | null |
720 | images/720.png | molecule | 1,3-Dimethylbarbituric acid | null |
721 | images/721.png | host | Triphenylenoltris([1,3]dioxole)-trisbicyclo[3.3... | null |
722 | images/722.png | host | Triphenyleno[2,3-d:6,7-d':10,11-d'']tris([1,3]d... | null |
723 | images/723.png | molecule | (2S)-2,5-diaminopentanoic acid|L-Ornithine | C(CC(C(=O)O)N)CN |
724 | images/724.png | molecule | (2S)-2,6-diaminohexanoic acid|L-Lys|L-Lysine | C(CCN)CC(C(=O)O)N |
725 | images/725.png | molecule | (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid|L-Arg|L-Arginine | C(CC(C(=O)O)N)CN=C(N)N |
726 | images/726.png | molecule | 2-(4-aminobutyl)guanidine|Agmatine | C(CCN=C(N)N)CN |
727 | images/727.png | molecule | Histidinol | null |
728 | images/728.png | molecule | Lisinopril | null |
729 | images/729.png | host | Acyclic sodium 3,3'-(naphthalene-2,7-diyl)bis(p... | null |
730 | images/730.png | host | Napthalene-monofunctionalized CB6 | null |
734 | images/734.png | molecule | Acridine|acridine | C1=CC=C2C(=C1)C=C3C=CC=CC3=N2 |
736 | images/736.png | molecule | Trifluoromethanesulfonate|trifluoromethanesulfonate | C(F)(F)(F)S(=O)(=O)[O-] |
737 | images/737.png | host | (S)-N-diaminomethylcarbamoyl-1H-pyrrol-2-yl-met... | null |
738 | images/738.png | molecule | (2S)-2-acetamidopropanoic acid|N-Acetyl-l-alanine | CC(C(=O)O)NC(=O)C |
739 | images/739.png | molecule | N-Acetyl-L-aspartic acid | null |
741 | images/741.png | host | Tetraphosphonate cyclophane | null |
742 | images/742.png | host | Tetramethyl((2,2,10,10-tetramethyl-65,145-dinit... | null |
743 | images/743.png | molecule | Ethanolamine | null |
744 | images/744.png | molecule | 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol|Propranolol | CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O |
745 | images/745.png | molecule | 2-Amino-1-(4-nitrophenyl)-1,3-propanediol hydro... | null |
746 | images/746.png | host | 2,3-[1,2-phenylenebis[oxy(3,6-dioxaoctane-1,8-d... | null |
747 | images/747.png | host | Bis[quinoxaline-2,3-diylbis[oxy(3,6-dioxaoctane... | null |
748 | images/748.png | host | Tris[2,3-quinoxalinediylbis(oxyethyleneoxyethyl... | null |
749 | images/749.png | molecule | N,N'-[p-phenylenebis(oxy-p-phenylenemethylene)]...|N,N'-[p-phenylenebis(oxy-p-phenylenemethylene)]bis(benzenemethaneaminium)|benzyl-[[4-[4-[4-[(benzylazaniumyl)methyl]phenoxy]phenoxy]phenyl]methyl]azanium | C1=CC=C(C=C1)C[NH2+]CC2=CC=C(C=C2)OC3=CC=C(C=C3)OC4=CC=C(C=C4)C[NH2+]CC5=CC=CC=C5 |
750 | images/750.png | molecule | Dibenzylazanium|dibenzylazanium | C1=CC=C(C=C1)C[NH2+]CC2=CC=CC=C2 |
751 | images/751.png | molecule | 1,1',1''-((benzene-1,1,1',1''-((benzene-1,3,5-t...|1,1',1''-((benzene-1,1,1',1''-((benzene-1,3,5-triyltris(oxy))tris(benzene-4,1-diyl))tris(N-benzylmethanaminium)|1,1',1''-((benzene-1,3,5-triyltris(oxy))tris(benzene-4,1-diyl))tris(N-benzylmethanaminium) | F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.C1(C[NH2+]CC2=CC=C(OC3=CC(OC(C=C4)=CC=C4C[NH2+]CC5=CC=CC=C5)=CC(OC(C=C6)=CC=C6C[NH2+]CC7=CC=CC=C7)=C3)C=C2)=CC=CC=C1 |
752 | images/752.png | molecule | Phenylenebis[oxy(3,6-dioxaoctane-1,8-diyl)oxy]]...|Phenylenebis[oxy(3,6-dioxaoctane-1,8-diyl)oxy]]quinoxaline and one benzene-triyltris(oxy))tris(benzenediyl))tris(N-benzylmethanaminium) host | [NH2+](Cc1ccccc1)Cc1ccc(cc1)Oc1cc(cc(c1)Oc1ccc(cc1)C[NH2+]Cc1ccccc1)Oc1ccc(cc1)C[NH2+]Cc1ccccc1.C1COCCOc2ccccc2OCCOCCOCCOc2c(OCCO1)nc1ccccc1n2 |
753 | images/753.png | molecule | Phenylenebis[oxy(3,6-dioxaoctane-1,8-diyl)oxy]]... | null |
754 | images/754.png | host | Tris[2,3-quinoxalinediylbis(oxyethyleneoxyethyl... | null |
755 | images/755.png | host | Tris[2,3-quinoxalinediylbis(oxyethyleneoxyethyl... | null |
756 | images/756.png | host | null | null |
757 | images/757.png | molecule | null | null |
758 | images/758.png | molecule | Atenolol | null |
759 | images/759.png | molecule | 1-(O-Allylphenoxy)-3-(isopropylamino)-2-propanol|1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol|Alprenolol | CC(C)NCC(COC1=CC=CC=C1CC=C)O |
760 | images/760.png | molecule | methyl 2-amino-3-(4-methoxyphenyl)propanoate | null |
761 | images/761.png | host | 1-[5-(carbamoylmethylcarbamoyl)-1h-pyrrole-2-yl... | null |
763 | images/763.png | molecule | 2-Acetamidopropanoate | null |
764 | images/764.png | molecule | Guanidinium Chloride | null |
765 | images/765.png | host | 2-Acetylguanidinium | null |
766 | images/766.png | host | 1-(1H-pyrrole-2-ylcarbonyl)guanidinium | null |
767 | images/767.png | host | 1-[5-(ethylcarbamoyl)-1H-pyrrole-2-ylcarbonyl]g... | null |
768 | images/768.png | host | 1-[5-(Butylcarbamoyl)-1H-pyrrole-2-ylcarbonyl]g... | null |
769 | images/769.png | host | 1-[5-(methoxycarbonyl)-1H-pyrrole-2-ylcarbonyl]... | null |
770 | images/770.png | host | 1-[5-(Carbamoylmethyl-isopropyl-carbamoyl)-1H-p... | null |
771 | images/771.png | molecule | Acetate|acetate | CC(=O)[O-] |
772 | images/772.png | molecule | Formate | null |
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