smiles stringlengths 4 395 | c_nmr listlengths 8.19k 8.19k | x_min float64 0 0 | x_max float64 218 218 |
|---|---|---|---|
c1(C#C/C(F)=C(\C(OCC)=O)c2ccc(OC)cc2)ccccc1 | [
0.0015988450031727552,
0.012420400977134705,
0.005072478204965591,
0.007616922724992037,
0.004065436311066151,
0.0035971403121948242,
0.00710799777880311,
0.0071361251175403595,
0.013932512141764164,
0.00509798526763916,
0.004006736446171999,
0.00521089555695653,
0.011885699816048145,
0.01... | 0 | 218 |
C(F)(F)(F)c1cc(Cl)cc(Br)c1 | [0.0076845563016831875,0.009473458863794804,0.011391603387892246,0.012219205498695374,0.006957009900(...TRUNCATED) | 0 | 218 |
[Si](c1cccc(-c2c(C)cc(C)cc2C)c1)(C)(C)c1ccccc1 | [0.2690545320510864,0.19841739535331726,0.11223016679286957,0.06614117324352264,0.03728914633393288,(...TRUNCATED) | 0 | 218 |
C(C#Cc1ccccc1)#Cc1ccccc1 | [0.006015833467245102,0.008262819610536098,0.011341721750795841,0.007139812223613262,0.0060209599323(...TRUNCATED) | 0 | 218 |
C(=O)(OC)C(=O)c1ccc(OC)cc1 | [0.010946543887257576,0.010257699526846409,0.007526933215558529,0.008125865831971169,0.0084478678181(...TRUNCATED) | 0 | 218 |
c1(C(=O)C(NC(=O)c2ccc(OC)cc2)P(=O)(OC)OC)ccccc1 | [0.007171494886279106,0.014140238985419273,0.0033046521712094545,0.00934654287993908,0.0103815384209(...TRUNCATED) | 0 | 218 |
N(C(C)CC)[C@H](CCCC)C(=O)N1Cc2ccccc2S1(=O)=O | [0.006534363143146038,0.009601041674613953,0.00789171177893877,0.009471398778259754,0.00671873660758(...TRUNCATED) | 0 | 218 |
CC(C)=CCCC(C)c1ccnc(C)c1 | [0.011697816662490368,0.00895225815474987,0.007007227744907141,0.00876819808036089,0.009554410353302(...TRUNCATED) | 0 | 218 |
CC[C@]12C=CC(=O)C[C@@]1([H])/C(=C(/C)\C1=CC=C(C(C)(C)C)C=C1)/CO2 | [0.005043467506766319,0.008288533426821232,0.011637860909104347,0.009641901589930058,0.0117275258526(...TRUNCATED) | 0 | 218 |
C(=O)(CC1c2cc(Cl)cc(/C=C/C(=O)OC)c2C(=O)N1N1C(=O)c2ccccc2C1=O)OC | [0.016590358689427376,0.005242017563432455,0.006416603922843933,0.005888304207473993,0.0097158551216(...TRUNCATED) | 0 | 218 |
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