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1
1
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float64
-1.23
2.6
score_label
class label
3 classes
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[N-]=IPP", "role": "assistant" } ]
-1.233717
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CONN(N)ON", "role": "assistant" } ]
-0.806316
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[Fe]=[Eu]", "role": "assistant" } ]
-0.37165
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CCCCCP1OS1", "role": "assistant" } ]
-0.263536
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CCCCCCSC1=NNN=N1", "role": "assistant" } ]
-0.21594
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "F[Mn](F)(F)(F)(Br)Br", "role": "assistant" } ]
-0.005107
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[Mg]=[As][Mg][As]=[Mg]", "role": "assistant" } ]
-0.000424
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[3H]P=S(=BO)([3H])N", "role": "assistant" } ]
0.068718
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "F[Xe](F)(F)(F)(F)F", "role": "assistant" } ]
0.07602
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[N-]=P(=S)Cl", "role": "assistant" } ]
0.163069
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[N-]=[N+]=NN(F)F", "role": "assistant" } ]
0.204516
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[3H]P(F)P(F)P([B])C", "role": "assistant" } ]
0.248708
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[Mn]=[Pb]", "role": "assistant" } ]
0.249347
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CCCCCCP(=S)(S)S", "role": "assistant" } ]
0.256555
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "F[W](F)(F)(F)(Cl)Cl", "role": "assistant" } ]
0.260206
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "F[Ru](F)(F)(F)(F)(F)(F)F", "role": "assistant" } ]
0.306973
1Redundancy
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[N-]=[N+]=NI(N=[N+]=[N-])N=[N+]=[N-]", "role": "assistant" } ]
0.349877
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[N-]=[N+]=NS(=[V])N=[N+]=[N-]", "role": "assistant" } ]
0.351312
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[3H]P([B][B]P([3H])F)F", "role": "assistant" } ]
0.366879
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "COP=[Mo]", "role": "assistant" } ]
0.372218
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[N-]=[N+]=N[Al](N=[N+]=[N-])N=[N+]=[N-]", "role": "assistant" } ]
0.399359
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CCCCOC(=S)OCI", "role": "assistant" } ]
0.4087
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[3H]C([3H])(F)[Te][3H]", "role": "assistant" } ]
0.433787
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[Ti+2]=[Ge]", "role": "assistant" } ]
0.441525
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "B12[As]3[As]1[As]23", "role": "assistant" } ]
0.447284
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[N-]=[N+]=NN(Br)Br", "role": "assistant" } ]
0.451129
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "F[Cr](F)(F)(Cl)(Cl)Cl", "role": "assistant" } ]
0.45777
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "FSSS(F)(F)F", "role": "assistant" } ]
0.461764
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CN=S=NC", "role": "assistant" } ]
0.479289
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CC(=CC(=C(C)C(NCC=CCOC)(F)F)F)Br", "role": "assistant" } ]
0.484888
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[2H]C1=C(C(=C(C(=C1[2H])[2H])C2=C(C(=C(C(=C2[2H])[2H])Br)Br)C3=C(C(=C(C(=C3[2H])[2H])[2H])[2H])[2H])[2H])[2H]", "role": "assistant" } ]
0.485648
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CCCC[Sn]1(OOO1)OOO[Sn]2(OOO2)CCCC", "role": "assistant" } ]
0.4934
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CCCC[SnH2]C1=NC=CN=C1", "role": "assistant" } ]
0.499987
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[Fe]=[Bi+]", "role": "assistant" } ]
0.513601
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[3H]B(C)C(=O)Cl", "role": "assistant" } ]
0.53174
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CCOP(C#N)Cl", "role": "assistant" } ]
0.532691
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[3H]C(CO)(CO)O", "role": "assistant" } ]
0.533844
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[3H]CS(=O)(=[W])[B]", "role": "assistant" } ]
0.548252
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CN(CN)F", "role": "assistant" } ]
0.556821
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "N[BiH2]", "role": "assistant" } ]
0.561891
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[3H]C(=C)[BH]", "role": "assistant" } ]
0.561966
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CCCCCCC(=O)OCSC1=NNN=C1", "role": "assistant" } ]
0.570422
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[3H]B([O-])S", "role": "assistant" } ]
0.573947
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "C(SI)SI", "role": "assistant" } ]
0.581535
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CC1=C(CCO1)OC(=O)Cl", "role": "assistant" } ]
0.583584
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[N-]=[N+]=NN=S(=O)=O", "role": "assistant" } ]
0.5906
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[3H][I-]CP", "role": "assistant" } ]
0.591537
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[Ca][Ca][Ca][Ca][Ca][Ca][Ca][Ca][Ca][Ca]", "role": "assistant" } ]
0.59313
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "P1P2P1P2P3P4P3P4P5P6P5P6P7P8P7P8", "role": "assistant" } ]
0.599486
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[Mg]=[Hg]", "role": "assistant" } ]
0.605488
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[3H]S[I-]O", "role": "assistant" } ]
0.605613
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CCCC1C(P1)CF", "role": "assistant" } ]
0.60635
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CCCCCP(=S)(S)S", "role": "assistant" } ]
0.616555
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CN(C)CI", "role": "assistant" } ]
0.625913
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CP(F)Cl", "role": "assistant" } ]
0.649498
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CCCSSOC(=O)C(Cl)(Cl)Cl", "role": "assistant" } ]
0.650356
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CCCCSNC(=S)S", "role": "assistant" } ]
0.651294
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CP(=S)(F)Cl", "role": "assistant" } ]
0.65226
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[N+](=O)([O-])SS(=O)S[N+](=O)[O-]", "role": "assistant" } ]
0.660235
1Redundancy
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[3H][Sn]([3H])([3H])C", "role": "assistant" } ]
0.667038
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CCI(C)C(C)(C1CCC1)N", "role": "assistant" } ]
0.672637
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[2H]P(CSBr)Br", "role": "assistant" } ]
0.675555
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[2H]P(O[3H])[Si]", "role": "assistant" } ]
0.693415
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[3H]B=S=BN=BO", "role": "assistant" } ]
0.69405
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C", "role": "assistant" } ]
0.696677
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[N-]=[N+]=N[Ge](=O)[O-]", "role": "assistant" } ]
0.696818
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[Nb](I)(I)(I)(I)I", "role": "assistant" } ]
0.706016
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CC(OOC=C)Br", "role": "assistant" } ]
0.713313
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[B]C[Si]", "role": "assistant" } ]
0.716931
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CNN(C)OO", "role": "assistant" } ]
0.718747
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[SiH2]1[SiH2]P2[SiH2][SiH2]P([SiH2]1)[SiH2]2", "role": "assistant" } ]
0.718918
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[Si]=[Zn]", "role": "assistant" } ]
0.722302
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CC[C@@H]1[C@H](C[C@H]2[C@H](O2)C[C@@H](O1)[C@H]([C@@H](/C=C\\C#C)Cl)O)Br", "role": "assistant" } ]
0.7245
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CC1=CC(=C(C=C1)N([Si](C)(C)CC2=CC=CC=C2)[Si](C)(C)CC3=CC=CC=C3)Br", "role": "assistant" } ]
0.728815
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CCCCCCCCCCCCCCOC(=O)CSC1=NN=C(O1)SC", "role": "assistant" } ]
0.733682
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "C1[C@H]2[C@H]([C@@H]([C@@H]1Cl)[NH2+]C2(C(F)(F)F)C(F)(F)F)Br", "role": "assistant" } ]
0.734543
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CCCCC1=NC(=NC(=N1)Br)Br", "role": "assistant" } ]
0.734687
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CCC1=NC=CP1", "role": "assistant" } ]
0.737172
1Redundancy
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "NN1NN1N", "role": "assistant" } ]
0.740808
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CC[Te]Cl", "role": "assistant" } ]
0.741861
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[P-]1P=P1", "role": "assistant" } ]
0.742032
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CC1=C(C(=NS(=O)(=O)N1)C)Br", "role": "assistant" } ]
0.742384
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CC(C)(CCC(=O)Cl)[SiH2]Cl", "role": "assistant" } ]
0.743184
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[N-]=[N+]=NO[I-](F)(Cl)Br", "role": "assistant" } ]
0.745457
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CC1=NC(N(N1C)C)[Si]", "role": "assistant" } ]
0.748157
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CC(C(=C)Cl)NC(=S)N", "role": "assistant" } ]
0.751876
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[3H]NI(F)[I-]P=S=S", "role": "assistant" } ]
0.755567
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[3H]S(=[B])[Si](S(=[B])[3H])(S(=[B])[3H])S(=[B])[3H]", "role": "assistant" } ]
0.757977
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CC1=NC(N=C1Br)(CO)[N+](=O)[O-]", "role": "assistant" } ]
0.758985
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CC(C)OC(=S)Cl", "role": "assistant" } ]
0.760583
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[3H]C=NN=B[I-]P", "role": "assistant" } ]
0.760804
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CP(SC)Cl", "role": "assistant" } ]
0.761724
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[N+](=[N+]([O-])O[N+](=[N+](O)[S-])[O-])(O)[S-]", "role": "assistant" } ]
0.762578
1Redundancy
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[N-]=[N+]=N[Bi]1N=[N+]=N1", "role": "assistant" } ]
0.762605
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[SiH]#[Zr]", "role": "assistant" } ]
0.764299
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CC(CC=CC(C(=O)O)Br)C(C(C)NC)O", "role": "assistant" } ]
0.764959
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CCN(CC)C(=O)SCC1(CC=CC=C1)Cl", "role": "assistant" } ]
0.765286
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "[As-](I)(I)(I)(I)(I)I", "role": "assistant" } ]
0.767849
2Synergy
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CC(C#N)(C(=O)Cl)F", "role": "assistant" } ]
0.768628
0Uniqueness
[ { "content": "Simplified molecular-input line-entry system (SMILES) notation of the given molecule: ", "role": "user" }, { "content": "CC(C(N1CCN=C1)SC)O", "role": "assistant" } ]
0.769963
0Uniqueness
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