Split (1)

train · 1.07k rows

SMILES stringlengths 4 164	Density float64 0.74 1.91
C=CCC(CC)(C(=O)OC)C	0.992758
C=CCC	0.884264
C=CCCCCCC	0.857673
C=CCCCCCCCC	0.854715
C=CCCCCCCCCCC	0.852225
CC()(C)C(=O)OC(C)(C)C	0.91241
CC()(C)C(=O)OC(C)C	0.95369
CC()(C)C(=O)OC(C)CC	0.946334
CC()(C)C(=O)OC(OCC)C(F)(F)F	1.222015
CC()(C)C(=O)OC1CCCCC1	0.972678
CC()(C)C(=O)OCC(=O)c1ccccc1	1.148394
CC()(C)C(=O)OCC(C)C	0.961943
CC()(C)C(=O)OCC(C)O	1.091889
CC()(C)C(=O)OCCBr	1.508509
CC()(C)C(=O)OCCC	0.989428
CC()(C)C(=O)OCCC#N	1.090917
CC()(C)C(=O)OCCCCCC	0.953772
CC()(C)C(=O)OCCCCCCCC	0.934651
CC()(C)C(=O)OCCCCCCCCCCCC	0.91029
CC()(C)C(=O)OCCCCCCN(C)c1ccc(/N=N/c2ccc(S(C)(=O)=O)cc2)cc1	1.130493
CC()(C)C(=O)OCCN(C)C	1.036064
CC()(C)C(=O)OCCO	1.134422
CC()(C)C(=O)OCCOC	1.090294
CC()(C)C(=O)OCCO[N+](=O)[O-]	1.264028
CC()(C)C(=O)OCCS(=O)CC	1.144553
CC()(C)C(=O)OCc1c(Cl)cccc1Cl	1.273236
CC()(C)C(=O)OCc1cc(Cl)cc(Cl)c1	1.269396
CC()(C)C(=O)OCc1cc(Cl)ccc1Cl	1.269737
CC()(C)C(=O)OCc1ccc(Cl)c(Cl)c1	1.273552
CC()(C)C(=O)OCc1ccc(Cl)cc1	1.187855
CC()(C)C(=O)OCc1ccc(Cl)cc1Cl	1.269284
CC()(C)C(=O)OCc1cccc(Cl)c1	1.192786
CC()(C)C(=O)OCc1cccc(Cl)c1Cl	1.272828
CC()(C)C(=O)OCc1ccccc1	1.091825
CC()(C)C(=O)OCc1ccccc1Cl	1.188962
CC()(C)C(=O)Oc1c(C(C)C)cccc1C(C)C	0.95212
CC()(C)C(=O)Oc1c(C)cccc1C	1.039602
CC()(C)C(=O)Oc1ccc(C#N)cc1	1.126426
CC()(C)C(=O)Oc1ccc(C(=O)OC)cc1	1.164528
CC()(C)C(=O)Oc1ccc(CC#N)cc1	1.116885
CC()(C)C(=O)Oc1ccccc1	1.099424
CC()(C)c1ccc2ccccc2c1	0.989395
CC()(CC(=O)OC)C(=O)OC	1.129335
CC()(CC(=O)OC1CCCCC1)C(=O)OC1CCCCC1	0.987497
CC()(CC(=O)OCC)C(=O)OCC	1.072166
CC()(CC(=O)OCC1CCCCC1)C(=O)OCC1CCCCC1	1.013959
CC()(CC(=O)OCCC)C(=O)OCCC	1.041623
CC()(CC(=O)OCCC1CCCCC1)C(=O)OCCC1CCCCC1	1.00808
CC()(CC(=O)OCCCC)C(=O)OCCCC	1.022045
CC()(CC(=O)OCCCC1CCCCC1)C(=O)OCCCC1CCCCC1	1.006667
CC()(CC(=O)OCCCCCCCC)C(=O)OCCCCCCCC	0.954492
CC()(CC(=O)OCCCCCCCCC)C(=O)OCCCCCCCCC	0.946548
CC()(CC(=O)OCCCc1ccccc1)C(=O)OCCCc1ccccc1	1.119452
CC()(CC(=O)OCCc1ccccc1)C(=O)OCCc1ccccc1	1.130053
CC()(CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	1.151578
CC()(CC(=O)Oc1ccc(OCCCCCCC)cc1)C(=O)Oc1ccc(OCCCCCCC)cc1	1.051565
CC()(CC(=O)Oc1ccccc1)C(=O)Oc1ccccc1	1.158608
CC()(CC)C(=O)OCC	0.972122
CC()(CCC(C)C(=O)OC)C(=O)OC	1.042727
CC()(Cl)Cl	1.61077
CC()C(=O)N(C)C	1.073801
CC()C(=O)N1CCCCC1	1.040543
CC()C(=O)N1CCOCC1	1.139923
CC()C(=O)NC(C)C	1.008806
CC()C(=O)OC(CC)CC	0.972018
CC()C(=O)OC(OCC)C(F)(F)F	1.2867
CC()C(=O)OC1CCCCC1	1.016584
CC()C(=O)OC1CCCCCCCCCCC1	0.962714
CC()C(=O)OCC(C)(C)C	0.963514
CC()C(=O)OCC(C)O	1.14734
CC()C(=O)OCCC#N	1.158052
CC()C(=O)OCCO	1.225133
CC()C(=O)OCCc1ccccc1	1.114091
CC()C(=O)OCc1ccc(C#N)cc1	1.150101
CC()C(=O)OCc1ccccc1	1.135763
CC()C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	1.55979
CC()C(=O)Oc1ccc(-c2ccccc2)cc1	1.15225
CC()C(=O)Oc1ccc(C#N)cc1	1.183987
CC()C(=O)Oc1ccc(C(=O)OC)cc1	1.200461
CC()C(=O)Oc1ccc(C(=O)OCC)cc1	1.168795
CC()C(=O)Oc1ccc(C(=O)OCCCC)cc1	1.126543
CC()C(=O)Oc1ccc(Cl)cc1Cl	1.369018
CC()C(=O)Oc1ccc(OC)cc1	1.172544
CC()C(=O)Oc1cccc(C(=O)OC)c1	1.206588
CC()C(=O)Oc1cccc(C(=O)OCC)c1	1.166636
CC()C(=O)Oc1cccc(N(C)C)c1	1.150075
CC()C(=O)Oc1ccccc1	1.159695
CC()C(=O)Oc1ccccc1C(=O)OC	1.217024
CC()C(=O)Oc1ccccc1C(=O)OCC	1.174569
CC()C(=O)n1c2ccccc2c2ccccc21	1.166387
CC()C(N)=O	1.263155
CC()C=C	0.865585
CC(=C)COCC(=C)COC(=O)O	1.155178
CC(C)(C)COC(=O)CCC(=O)O	1.115437
CC(C)(CCC)C(=O)O	0.977575
CC(C)CNC(=O)O	1.126169
CC(CCl)O	1.334052
CC	0.837972
CC/C=C(/)Cl	1.206764
CC/C=C(\)C	0.879253

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