Datasets:
maomlab
/
Molecule3D

Dataset card Data Studio Files
xet
 Community
1
index
int64
SMILES
string
sdf
string
cid
int64
dipole x
float64
dipole y
float64
dipole z
float64
homo
float64
lumo
float64
Y
float64
scf energy
float64
860
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NCCN1CCCC1
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CC[C@@H](C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
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COc1ccccc1N1CCNCC1
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CCC(=O)c1ccc(F)c([C@H]2C[C@@H]2NC(=O)Nc2ccc(Br)cn2)c1O
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C[C@H]1CN(S(=O)(=O)c2cccc3cnccc23)CCN1
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