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
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CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O
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865
1.142526
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NCCCC[C@H](N)C(=O)O
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3.993286
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873
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670
C/C(=C\C(=O)O)C(=O)O
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874
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CSCC[C@H](N)C(=O)O
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876
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CS
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878
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674
CC(=O)C=O
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880
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675
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RDKit 3D 1 0 0 0 0 0 0 0 0 0999 V2000 1.0397 0.0537 -0.3137 C 0 0 0 0 0 3 0 0 0 0 0 0 M RAD 1 1 2 M END
881
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678
[Mg+2]
RDKit 3D 1 0 0 0 0 0 0 0 0 0999 V2000 0.9611 -0.0516 0.0763 Mg 0 0 0 0 0 15 0 0 0 0 0 0 M END
888
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892
3.130584
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894
-1.679472
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682
NCCCCCC(=O)NCCCCCC(=O)O
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895
2.269008
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683
COc1ccc2[nH]cc(CCNC(C)=O)c2c1
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896
3.293692
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CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1N
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897
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685
CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](COP(=O)(O)O)O[C@@H]1O
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898
0.346737
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690
CC(=O)NCCc1c[nH]c2ccc(O)cc12
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3.034049
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692
CC(=O)N[C@@H](CCC=O)C(=O)O
RDKit 3D 12 11 0 0 1 0 0 0 0 0999 V2000 1.3600 -0.2347 -1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8485 -0.3559 -0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7090 0.0019 -1.6055 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1533 -0.9472 0.4055 N 0 0 0 0 ...
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