SECS
Collection
7 items
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smiles
stringlengths 8
87
| h_nmr
listlengths 10k
10k
|
|---|---|
OB(O)c1ccc(Br)cc1
| [0.000012483593771931014,3.751496773663405e-6,-0.00006533389307594934,0.000016761954032374782,-0.000(...TRUNCATED) |
COc1ccc2[nH]cc(CCN(C)C)c2c1
| [-9.128273784798976e-7,-0.00013332954641859005,-0.00018718469040721752,-0.00012476037424263465,0.000(...TRUNCATED) |
CCc1nc(C)c[nH]1
| [0.00023457233368739266,0.0001994998203522838,0.00011427477167910848,0.00013723309054016643,0.000145(...TRUNCATED) |
Cc1ccc(C(=O)O)s1
| [-0.00009957414097681862,-0.00009960046512622208,-7.000142961844521e-6,0.000025914069354608427,-0.00(...TRUNCATED) |
OB(O)c1ccccc1
| [-0.00023985927679892575,-0.0002375657041426215,-0.000045266440003484165,0.00014361892556643768,0.00(...TRUNCATED) |
Cc1cccc(N2CCNCC2)c1C
| [3.6060987191983876e-6,-0.000013575236250922943,0.000010637127663252494,-0.000012679261215671115,-0.(...TRUNCATED) |
Cc1ccc(Cl)cc1N1CCNCC1
| [0.00009767029634615769,0.00007837171957558904,0.000014840485260306542,-0.000041208347720600823,-0.0(...TRUNCATED) |
NC(Cc1c[nH]c2cc(F)ccc12)C(=O)O
| [0.00007838001581408084,-0.0000658221371682384,-0.00044962098332111287,-0.0007872576050345942,-0.000(...TRUNCATED) |
O=S(=O)(Cl)c1ccc2ccccc2c1
| [0.00003258059185911675,0.00011756488658194283,-0.00013202464130124755,-0.0005030533529053493,-0.000(...TRUNCATED) |
c1ccc(N2CCNCC2)nc1
| [0.000013765676527467424,0.00002073438472736015,0.000012720515344652813,0.00002150255845359654,0.000(...TRUNCATED) |
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