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Datasets:
jablonkagroup
/
secs-chemotion-experimental-1H_NMR

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smiles
stringlengths
5
110
original_source
stringlengths
68
70
h_nmr
dict
Clc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1
https://www.chemotion-repository.net/home/publications/molecules/10009
{"x":[-2.0,-1.9987998799879991,-1.997599759975997,-1.996399639963996,-1.9951995199519952,-1.99399939(...TRUNCATED)
O=C(O)c1ccc2[nH]c(=O)c(C(F)(F)F)nc2c1
https://www.chemotion-repository.net/home/publications/molecules/10012
{"x":[-2.0,-1.9987998799879991,-1.997599759975997,-1.996399639963996,-1.9951995199519952,-1.99399939(...TRUNCATED)
CC(C)(C)c1ccc(N=[N+]=[N-])cc1
https://www.chemotion-repository.net/home/publications/molecules/10030
{"x":[-2.0,-1.9987998799879991,-1.997599759975997,-1.996399639963996,-1.9951995199519952,-1.99399939(...TRUNCATED)
C#CCc1ccccc1
https://www.chemotion-repository.net/home/publications/molecules/10031
{"x":[-2.0,-1.9987998799879991,-1.997599759975997,-1.996399639963996,-1.9951995199519952,-1.99399939(...TRUNCATED)
CCC(=O)N[C@H]1c2c(OC)cc(OC)cc2[C@@]2(NC(=O)c3ccccc32)[C@@H]1C
https://www.chemotion-repository.net/home/publications/molecules/10034
{"x":[-2.0,-1.9987998799879991,-1.997599759975997,-1.996399639963996,-1.9951995199519952,-1.99399939(...TRUNCATED)
COc1cc(OC)c2c(c1)[C@@]1(NC(=O)c3ccccc31)[C@H](C)[C@H]2NC(=O)C(C)(C)C
https://www.chemotion-repository.net/home/publications/molecules/10035
{"x":[-2.0,-1.9987998799879991,-1.997599759975997,-1.996399639963996,-1.9951995199519952,-1.99399939(...TRUNCATED)
CCC(=O)N[C@H]1c2c(OC)cc(OC)cc2[C@]2(NC(=O)c3ccccc32)[C@@H]1C
https://www.chemotion-repository.net/home/publications/molecules/10038
{"x":[-2.0,-1.9987998799879991,-1.997599759975997,-1.996399639963996,-1.9951995199519952,-1.99399939(...TRUNCATED)
O=c1cccccc1
https://www.chemotion-repository.net/home/publications/molecules/10057
{"x":[-2.0,-1.9987998799879991,-1.997599759975997,-1.996399639963996,-1.9951995199519952,-1.99399939(...TRUNCATED)
O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21
https://www.chemotion-repository.net/home/publications/molecules/10061
{"x":[-2.0,-1.9987998799879991,-1.997599759975997,-1.996399639963996,-1.9951995199519952,-1.99399939(...TRUNCATED)
c1ccc(-c2cccc(-c3ccccn3)n2)nc1
https://www.chemotion-repository.net/home/publications/molecules/10062
{"x":[-2.0,-1.9987998799879991,-1.997599759975997,-1.996399639963996,-1.9951995199519952,-1.99399939(...TRUNCATED)
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1H NMR data from the Chemotion repository

The data has two columns: SMILES and 1H NMR. The SMILES are canonicalized using RDKit. 1H NMR is represented as a dictionary containing x and y coordinates.

  • x ranges from -2 to 10 (chemical shift).
  • y ranges from 0 to 1 (intensity).

The dataset can simply be loaded by:

from datasets import load_dataset

chemotion_data = load_dataset("jablonkagroup/secs-chemotion-experimental-1H_NMR")
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Collection including jablonkagroup/secs-chemotion-experimental-1H_NMR