Datasets:
SupraBench
/
vqa

Dataset card Data Studio Files
xet
 Community
1
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
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500
images/500.png
molecule
Tetrabutylammonium tetrafluoroborate|tetrabutylazanium;tetrafluoroborate
[B-](F)(F)(F)F.CCCC[N+](CCCC)(CCCC)CCCC
501
images/501.png
molecule
Tetrabutylammonium trifluoromethanesulfonate|tetrabutylazanium;trifluoromethanesulfonate
CCCC[N+](CCCC)(CCCC)CCCC.C(F)(F)(F)S(=O)(=O)[O-]
502
images/502.png
molecule
Tetrabutylammonium trifluoroacetate
null
503
images/503.png
molecule
bis(Trimethylamminomethyl)ferrocene
C[N+](C)(Cc1cccc1)C.C[N+](C)(Cc2cccc2)C.[Fe]
504
images/504.png
molecule
Cyclohexylmethanaminium|cyclohexylmethylazanium
C1CCC(CC1)C[NH3+]
505
images/505.png
molecule
1,6-Hexandiammonium|6-Azaniumylhexylazanium|6-azaniumylhexylazanium
C(CCC[NH3+])CC[NH3+]
506
images/506.png
molecule
Cyclopentanone|cyclopentanone
C1CCC(=O)C1
508
images/508.png
molecule
3-azaniumylpropyl-[4-(3-azaniumylpropylazaniumyl)butyl]azanium|Spermine (fully protonated form)
C(CC[NH2+]CCC[NH3+])C[NH2+]CCC[NH3+]
509
images/509.png
molecule
N1,N1'-(hexane-1,6-diyl)bis(ethane-1,2-diaminium)|bis(aminoethyl)-1,6-hexane-diammonium
[NH3+]CC[NH2+]CCCCCC[NH2+]CC[NH3+]
510
images/510.png
molecule
Benzoic acid|benzoic acid
C1=CC=C(C=C1)C(=O)O
511
images/511.png
molecule
4-Methylbenzoic acid|4-methylbenzoic acid|p-Toluic acid
CC1=CC=C(C=C1)C(=O)O
512
images/512.png
molecule
4-Ethylbenzoic acid
null
513
images/513.png
molecule
4-Chlorobenzoic acid|4-chlorobenzoic acid
C1=CC(=CC=C1C(=O)O)Cl
514
images/514.png
molecule
3-Chlorobenzoic acid
null
518
images/518.png
host
Octa acid
null
519
images/519.png
molecule
2,3-Diazabicyclo[2.2.1]-hept-2-ene|2,3-diazabicyclo[2.2.1]hept-2-ene
C1CC2CC1N=N2
520
images/520.png
molecule
6,7-diazabicyclo(3.2.2)non-6-ene|6,7-diazabicyclo[3.2.2]non-6-ene
C1CC2CCC(C1)N=N2
521
images/521.png
molecule
1,7,7-trimethylbicyclo[2.2.1]heptan-2-one|Camphor
CC1(C2CCC1(C(=O)C2)C)C
525
images/525.png
molecule
4-methylcyclohexane-1-carboxylic acid|trans-4-Methylcyclohexane carboxylic acid
CC1CCC(CC1)C(=O)O
529
images/529.png
molecule
1,10-Phenanthroline|1,10-phenanthroline
C12=C(N=CC=C3)C3=CC=C1C=CC=N2
530
images/530.png
molecule
4,7-Dimethyl-1,10-phenanthroline|4,7-dimethyl-1,10-phenanthroline
CC1=CC=NC2=C(N=CC=C3C)C3=CC=C21
531
images/531.png
host
Adamantylurea-functionalized dendrimer 1
null
532
images/532.png
host
Adamantylurea-functionalized dendrimer 2
null
533
images/533.png
molecule
((6-((3,4,5-tris(dodecyloxy)benzoyl)oxy)hexyl)c...
null
534
images/534.png
molecule
((3-(6-((3,4,5-tris(dodecyloxy)benzoyl)oxy)hexy...
null
535
images/535.png
molecule
6-(3-(((pyridin-2-yl-l3-oxidaneyl)sulfonyl)meth...
null
536
images/536.png
molecule
10-((pyridin-2-yl-l3-oxidaneyl)sulfonyl)decyl 3,4,5-tris(dodecyloxy)benzoate|10-((pyridin-2-yl-l3-oxidaneyl)sulfonyl)decyl 3...
O=C(OCCCCCCCCCCS(=O)([O-])=O)C1=CC(OCCCCCCCCCCCC)=C(OCCCCCCCCCCCC)C(OCCCCCCCCCCCC)=C1.C2=CC=CC=[NH+]2
537
images/537.png
molecule
(10-((3,4,5-tris(dodecyloxy)benzoyl)oxy)decyl)p...|(10-((3,4,5-tris(dodecyloxy)benzoyl)oxy)decyl)phosphonic acid
O=C(OCCCCCCCCCCP(O)(O)=O)C1=CC(OCCCCCCCCCCCC)=C(OCCCCCCCCCCCC)C(OCCCCCCCCCCCC)=C1
538
images/538.png
molecule
10-Carboxydecyl 3,4,5-tris-dodecyloxybenzoate
null
539
images/539.png
host
Mono(6-amino-6-deoxy)-β-Cyclodextrin
null
540
images/540.png
host
Mono(6-carboxymethylamino-6-deoxy)-β-CD
null
541
images/541.png
host
Mono[6(1-hydroxymethylpropylamino)-6-deoxy)]-β-CD
null
542
images/542.png
molecule
Cholic acid, monosodium salt|Sodium cholate|sodium;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+]
543
images/543.png
molecule
Sodium glycocholate|sodium;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate
CC(CCC(=O)NCC(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+]
544
images/544.png
molecule
Sodium deoxycholate|sodium;(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C.[Na+]
545
images/545.png
molecule
Sodium taurocholate|sodium;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate
CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+]
546
images/546.png
host
HMe-CB7
null
547
images/547.png
molecule
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid|Melphalan
C1=CC(=CC=C1CC(C(=O)O)N)N(CCCl)CCCl
548
images/548.png
molecule
Na+|Sodium cation|sodium(1+)
[Na+]
550
images/550.png
molecule
N-(furan-2-ylmethyl)prop-2-en-1-amine
C=CCNCC1=CC=CO1
551
images/551.png
molecule
N-((5-bromofuran-2-yl)methyl)prop-2-en-1-amine
C=CCNCC1=CC=C(Br)O1
552
images/552.png
molecule
N-((5-chlorofuran-2-yl)methyl)prop-2-en-1-amine
C=CCNCC1=CC=C(Cl)O1
553
images/553.png
molecule
N-((5-methylfuran-2-yl)methyl)prop-2-en-1-amine
C=CCNCC1=CC=C(C)O1
554
images/554.png
molecule
N-(furan-2-ylmethyl)propan-1-amine|N-(furanylmethyl)propanamine
CCCNCC1=CC=CO1
555
images/555.png
molecule
1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole
C12C=CC3(O2)CNCC3C1
556
images/556.png
molecule
6-bromo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole
BrC12C=CC3(O2)CNCC3C1
557
images/557.png
molecule
6-chloro-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoin...|6-chloro-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole
ClC12C=CC3(O2)CNCC3C1
558
images/558.png
molecule
6-methyl-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoin...|6-methyl-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole
CC12C=CC3(O2)CNCC3C1
559
images/559.png
molecule
Isodoxa
null
560
images/560.png
molecule
Tetramethyl-4-(methylamino)cyclohexanone
null
564
images/564.png
molecule
4-(Aminomethyl)pyridine|Pyridin-4-ylmethanamine|pyridin-4-ylmethanamine
C1=CN=CC=C1CN
565
images/565.png
molecule
1,4-Phenylenediamine|benzene-1,4-diamine|p-Phenylenediamine
C1=CC(=CC=C1N)N
566
images/566.png
molecule
4,6-bis[4-(aminomethyl)anilino]-1H-1,3,5-triazin-2-one|Bis(aminomethyl)anilino-1H-1,3,5-triazin-2-one
C1=CC(=CC=C1CN)NC2=NC(=NC(=O)N2)NC3=CC=C(C=C3)CN
567
images/567.png
molecule
Pyrene|pyrene
C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2
568
images/568.png
host
Macrobicyclic cyclophane
null
569
images/569.png
molecule
Dimethyl-(4-methylphenyl)sulfanium|dimethyl-(4-methylphenyl)sulfanium
CC1=CC=C(C=C1)[S+](C)C
570
images/570.png
molecule
Adamantane-1,3-diamine|adamantane-1,3-diamine
C1C2CC3(CC1CC(C2)(C3)N)N
571
images/571.png
molecule
P-Xylylenediamine|[4-(aminomethyl)phenyl]methanamine
C1=CC(=CC=C1CN)CN
572
images/572.png
molecule
1-Adamantyl(trimethyl)ammonium|1-adamantyl(trimethyl)azanium|Adamantan-1-yl-trimethyl-ammonium
C[N+](C)(C)C12CC3CC(C1)CC(C3)C2
573
images/573.png
molecule
(2E)-3,7-dimethylocta-2,6-dien-1-ol|Geraniol
CC(=CCCC(=CCO)C)C
575
images/575.png
molecule
DAPI 2H+|[Amino-[4-[6-[amino(azaniumylidene)methyl]-1H-indol-2-yl]phenyl]methylidene]azanium|[amino-[4-[6-[amino(azaniumylidene)methyl]-1H-indol-2-yl]phenyl]methylidene]azanium
C1=CC(=CC=C1C2=CC3=C(N2)C=C(C=C3)C(=[NH2+])N)C(=[NH2+])N
576
images/576.png
molecule
6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane|beta-Pinene
CC1(C2CCC(=C)C1C2)C
577
images/577.png
molecule
1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol|Borneol
CC1(C2CCC1(C(C2)O)C)C
578
images/578.png
molecule
Dodecane-trimethylamine|dodecyl(trimethyl)azanium
CCCCCCCCCCCC[N+](C)(C)C
579
images/579.png
host
Tetrahydropyridazinophthalazine-tetraone-CB6
null
581
images/581.png
molecule
1,4-Diaminobutane
null
582
images/582.png
molecule
Cadaverine|Pentane-1,5-diamine|pentane-1,5-diamine
C(CCN)CCN
583
images/583.png
molecule
1,7-Diaminoheptane|heptane-1,7-diamine
C(CCCN)CCCN
584
images/584.png
molecule
1,8-Diaminooctane
null
585
images/585.png
molecule
1,9-Diaminononane|nonane-1,9-diamine
C(CCCCN)CCCCN
586
images/586.png
molecule
1,10-Diaminodecane
null
587
images/587.png
molecule
1,11-Diaminoundecane
null
591
images/591.png
molecule
4-(4-aminophenyl)aniline|Benzidine
C1=CC(=CC=C1C2=CC=C(C=C2)N)N
592
images/592.png
molecule
Nile Red
null
594
images/594.png
molecule
2,4,6-Trinitrophenol|2,4,6-trinitrophenol|Picric acid
C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]
595
images/595.png
molecule
4-Nitrophenol
null
596
images/596.png
molecule
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid|L-His|L-Histidine
C1=C(NC=N1)CC(C(=O)O)N
598
images/598.png
molecule
7H-purin-6-amine|Adenine
C1=NC2=NC=NC(=C2N1)N
599
images/599.png
molecule
Thymine
null
600
images/600.png
molecule
Uracil
null
601
images/601.png
molecule
6-amino-1H-pyrimidin-2-one|Cytosine
C1=C(NC(=O)N=C1)N
606
images/606.png
host
Pseudocyclopeptide iodide
null
609
images/609.png
host
asymmetric Acyclic di-(sodium(3-((4-(2-azidoeth...
null
610
images/610.png
host
Acyclic di-(sodium(3-((4-(2-azidoethoxy)naphtha...
null
612
images/612.png
molecule
2-acetyloxyethyl(trimethyl)azanium;chloride|Acetylcholine chloride
CC(=O)OCC[N+](C)(C)C.[Cl-]
620
images/620.png
host
Viologen-cyclophane-C7
null
621
images/621.png
molecule
Tetrathiafulvalene
null
623
images/623.png
host
Di(9,10-dihydro-9,10-ethenoanthracene-11,12-dic...
null
624
images/624.png
molecule
Isoquinoline|isoquinoline
C1=CC=C2C=NC=CC2=C1
626
images/626.png
host
Tri(9,10-dihydro-9,10-ethenoanthracene-11,12-di...
null
627
images/627.png
molecule
Tetraethylammonium iodide|tetraethylazanium;iodide
CC[N+](CC)(CC)CC.[I-]
628
images/628.png
molecule
TBAI|Tetrabutylammonium iodide|tetrabutylazanium;iodide
CCCC[N+](CCCC)(CCCC)CCCC.[I-]
647
images/647.png
molecule
1-methyl-1-azoniabicyclo[2.2.2]octane;iodide|N-Methylquinuclidinium iodide
C[N+]12CCC(CC1)CC2.[I-]
648
images/648.png
molecule
1-Azatricyclo[3.3.3.0]undecan-1-ylium chloride|1-azoniatricyclo[3.3.3.01,5]undecane;chloride
C1CC23CCC[N+]2(C1)CCC3.[Cl-]
649
images/649.png
molecule
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol|Morphine
CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O
650
images/650.png
molecule
(4aR,7S,7aR,12bS)-3,3-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol;iodide|Morphine methiodide
C[N+]1(CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O)C.[I-]
652
images/652.png
molecule
(6S,11R,12R)-6,11-dihydro-6,11-[1,2]epicyclopen...|(6S,11R,12R)-6,11-dihydro-6,11-[1,2]epicyclopentapyrido[1,2-b]isoquinolin-5-ium|2-azoniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,17-heptaene
C1C=CC2C1C3C4=CC=CC=C4C2C5=CC=CC=[N+]35
653
images/653.png
molecule
Heroin|[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC(=O)C)CCN3C
654
images/654.png
molecule
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol|Codeine
CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O
655
images/655.png
molecule
N-Methyl thebaine
CO[C@H]1C=CC2[C@@]34C1Oc1c4c(CC2[N+](CC3)(C)C)ccc1OC