smiles stringlengths 4 468 | c_nmr listlengths 8.19k 8.19k | x_min float64 0 0 | x_max float64 218 218 |
|---|---|---|---|
C(CS(c1ccc(N)cc1)(=O)=O)#N | [
0.007232690695673227,
0.006713573820888996,
0.007995344698429108,
0.0034216372296214104,
0,
0,
0.008311725221574306,
0.00044319324661046267,
0.005838416982442141,
0,
0.011614970862865448,
0.0024712728336453438,
0,
0.008470503613352776,
0.01065683551132679,
0.004314787220209837,
0.005... | 0 | 218 |
c1ccc([C@@](C(c2ccc(Br)cc2)=O)(CCl)N)cc1 | [0.016126276925206184,0.012791939079761505,0.014111298136413097,0.012676741927862167,0.0111436564475(...TRUNCATED) | 0 | 218 |
CC1=C(C=O)[C@@H](c2ccc(Br)cc2)C(C#N)(C#N)C1 | [0.015131130814552307,0.009763872250914574,0.00867986585944891,0.005437325220555067,0.00694547779858(...TRUNCATED) | 0 | 218 |
c1ccc(-c2c(C3CCCCC3)c(-c3ccccc3)c3c(c2C2CCCCC2)cccc3)cc1 | [0.010868248529732227,0.016560852527618408,0.011186487041413784,0.007316681556403637,0.0161612797528(...TRUNCATED) | 0 | 218 |
C[C@@H](Oc1cc(Br)cc(O[C@H](C)C(=O)O)c1I)C(=O)O | [0.003819673089310527,0.006848466116935015,0.006646538618952036,0.0030795803759247065,0.006291382946(...TRUNCATED) | 0 | 218 |
COC(=O)c1ccc(-n2cccc2)c(N)c1 | [0.006851912941783667,0.008188720792531967,0.005375993438065052,0.011284158565104008,0.0111696124076(...TRUNCATED) | 0 | 218 |
S(c1ccc([C@@H]2O[C@H]2C(F)(F)F)cc1)(C)(=O)=O | [0.02121117152273655,0.019954195246100426,0.0210442915558815,0.019778044894337654,0.0142189702019095(...TRUNCATED) | 0 | 218 |
S(Cc1ccccc1)C(=O)N/C=C/C=C/C=C/c1ccccc1 | [0.005313428118824959,0.005767750088125467,0.010988077148795128,0.011642040684819221,0.0099644251167(...TRUNCATED) | 0 | 218 |
C=CCC(CNS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 | [0.009252509102225304,0.005639216862618923,0.012428570538759232,0.0019042858621105552,0.013077227398(...TRUNCATED) | 0 | 218 |
C(C1=C(C(OC)=O)[C@@H]2CCCN(c3ccccc3)[C@H]12)(OC)=O | [0.015719695016741753,0.014168734662234783,0.010958107188344002,0.011454502120614052,0.0099336327984(...TRUNCATED) | 0 | 218 |
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