SECS
Collection
6 items • Updated
• 1
smiles stringclasses 4 values | h_nmr listlengths 10k 10k | c_nmr listlengths 9 16 | __index_level_0__ int64 0 3 |
|---|---|---|---|
COc1cc(OC)c2c(=O)cc(C)oc2c1C | [
4.78831e-8,
4.72029e-8,
4.8006e-8,
4.75148e-8,
4.7658e-8,
4.7578e-8,
4.74985e-8,
4.78814e-8,
4.81528e-8,
4.83646e-8,
4.78628e-8,
4.81501e-8,
4.75433e-8,
4.75783e-8,
4.76899e-8,
4.74167e-8,
4.81571e-8,
4.6986e-8,
4.79532e-8,
4.74093e-8,
4.70844e-8,
4.81569e-8,
4.83683e-8,
... | [
7.88627,
20.2891,
56.338,
91.6143,
106.531,
109.322,
156.919,
159.847,
162.402,
166.779,
178.669
] | 0 |
CSC=CC(=O)NCCc1ccccc1 | [7.48842e-8,7.45554e-8,7.46638e-8,7.47467e-8,7.47288e-8,7.51391e-8,7.46816e-8,7.46533e-8,7.50641e-8,(...TRUNCATED) | [
15.0606,
35.3416,
41.7491,
116.298,
126.524,
128.932,
139.087,
143.227,
165.591
] | 1 |
COc1c(C)c(OCC=C(C)C)cc2c1CN(CCO)C2=O | [8.20291e-8,8.2183e-8,8.26015e-8,8.21291e-8,8.25513e-8,8.18355e-8,8.22766e-8,8.24792e-8,8.19853e-8,8(...TRUNCATED) | [10.2135,20.3883,25.1992,45.7053,50.0374,60.5575,63.7984,101.558,120.041,121.822,124.296,133.142,137(...TRUNCATED) | 2 |
CC(=O)CC[C@@H]1[C@@]2(C)CO[C@@]1(C)CC(=O)C2 | [8.35571e-8,8.40541e-8,8.3942e-8,8.31607e-8,8.3622e-8,8.34282e-8,8.33523e-8,8.32056e-8,8.28471e-8,8.(...TRUNCATED) | [18.9043,20.8214,25.1114,29.6628,42.8116,43.4945,48.9043,49.5757,53.2173,78.2042,83.4862,209.232,210(...TRUNCATED) | 3 |
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