smiles stringlengths 4 341 | c_nmr listlengths 8.19k 8.19k | x_min float64 0 0 | x_max float64 218 218 |
|---|---|---|---|
O=C(c1ccc(Cl)cc1)C1CCOCC1 | [
0.016269337385892868,
0.014672430232167244,
0.01682603545486927,
0.01732533611357212,
0.017669402062892914,
0.015003878623247147,
0.014829033054411411,
0.016714992001652718,
0.017123805359005928,
0.01429297961294651,
0.016118846833705902,
0.01771516725420952,
0.015694646164774895,
0.014764... | 0 | 218 |
O=C(OCc1ccccc1)c1ccccc1 | [0.008848142810165882,0.005512716714292765,0.006952188443392515,0.004690894857048988,0.0108357202261(...TRUNCATED) | 0 | 218 |
CC(=O)OC(c1nnn(S(=O)(=O)c2ccc(C)cc2)c1)CCCc1c2c(cccc2)n(C(=O)OC(C)(C)C)c1 | [0.004164047073572874,0.004932576324790716,0.005395714193582535,0.006039248779416084,0.0040698428638(...TRUNCATED) | 0 | 218 |
N(CCC(=C)Br)C(OC(C)(C)C)=O | [0.004836658947169781,0.006295424420386553,0.0,0.008531772531569004,0.00642948504537344,0.0013214794(...TRUNCATED) | 0 | 218 |
Clc1ccc(/C=C/c2ccccc2Nc2ccccn2)cc1 | [0.0065522934310138226,0.006276127882301807,0.0056708506308496,0.006821786984801292,0.00486027821898(...TRUNCATED) | 0 | 218 |
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](OCc5ccccc5)CC[C@@]43C)[C@@H]1CC=C2C#CCO | [0.00849829614162445,0.010604568757116795,0.011125870048999786,0.011167740449309349,0.00790895521640(...TRUNCATED) | 0 | 218 |
c1ccc(C=CC[C@@]2(Cc3cccc(Br)c3)C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1 | [0.010066160000860691,0.007085054647177458,0.008928677998483181,0.004933635238558054,0.0067050089128(...TRUNCATED) | 0 | 218 |
Cc1ccc([C@H](C)O)cc1 | [0.0056313094682991505,0.011875124648213387,0.008781412616372108,0.008750375360250473,0.007756009697(...TRUNCATED) | 0 | 218 |
C(F)(F)(F)c1ccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)cc1 | [0.009151708334684372,0.004305155482143164,0.008770273067057133,0.0068704611621797085,0.005611715372(...TRUNCATED) | 0 | 218 |
CC(=O)Oc1ccc2c(c1)CCO[C@H]2c1ccc(Br)cc1 | [0.00780936935916543,0.00036910155904479325,0.00847948994487524,0.0,0.010977262631058693,0.007195331(...TRUNCATED) | 0 | 218 |
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