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
3,899,606
CCCCC[C@H]1CC(=O)C[C@H](O)C1
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75,274,971
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CC[C@H]1CC=C(c2ccccc2)C(=O)C1
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 0.8733 -0.4977 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6930 0.7977 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5905 6.9318 4.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8534 5.8664 5.1768 C 0 0 0 0 ...
75,274,973
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OC1=N[C@H]2N[C@@H](O)N[C@H]2C(O)=N1
RDKit 3D 12 13 0 0 1 0 0 0 0 0999 V2000 0.3526 -1.4894 0.3765 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1469 -1.1383 0.2279 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2130 -0.4850 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4600 -2.8513 -1.3453 C 0 0 1 0 ...
75,275,021
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RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 1.3498 0.8309 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6099 -3.9066 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 -4.1425 -1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2910 -0.5724 -0.0678 C 0 0 0 0 ...
75,275,103
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RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 -0.8090 -3.0334 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8805 -1.6411 0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4205 -3.6529 0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2691 -0.8768 0.6492 C 0 0 0 0 ...
75,275,187
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RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 0.5961 -0.1272 -0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0237 1.4501 4.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 1.9452 3.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9559 0.4751 4.6197 C 0 0 0 0 ...
75,275,188
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NN1CCN(N/C=C2\C=CC(=O)C(O)=C2)CC1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 0.6441 0.8638 0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6485 0.9144 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4833 -1.2325 2.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0638 1.0741 2.5097 C 0 0 0 0 ...
75,275,247
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CC1=C[C@H](N2CC=C([NH])N=C2O)C[C@@]1(C)CO
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 1.0016 0.0222 -1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1603 2.4603 0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5399 -0.6094 4.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3984 -0.5142 2.9966 C 0 0 0 0 ...
75,275,255
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S=C1[N][C]2[N][C]3C=CC=C[C@H]3N2N1
RDKit 3D 13 15 0 0 1 0 0 0 0 0999 V2000 0.9806 0.3401 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4130 1.6643 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2138 -0.0238 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1214 2.6476 0.5712 C 0 0 0 0 ...
75,275,257
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RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 -1.5348 1.3030 -2.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6802 0.3368 -2.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0335 0.2702 -1.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1814 -0.6858 -1.6865 C 0 0 0 0 ...
75,275,258
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CCCN1CC[C@@H](O)[C@H](O)C1
RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 1.4743 -1.5336 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9015 -1.4500 -0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3102 -1.0954 -0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7220 -0.3518 0.0355 C 0 0 0 0 ...
75,275,495
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RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 0.5022 1.1183 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 0.0338 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2441 -2.3551 0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8383 -3.6745 0.2120 C 0 0 0 0 ...
75,275,498
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C[C@@H](c1ccccc1)N1CC[C@@H](O)[C@H](O)C1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 1.5910 0.3679 -1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9480 -2.8082 2.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6615 -2.3536 2.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0535 -2.0880 2.3178 C 0 0 0 0 ...
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C#C[C@@]1(CO)C=C[C@H](N[C@@H]2CCN=C(O)N2)C1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 1.1467 -0.8862 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2780 -0.4753 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5426 -1.1065 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6362 -0.3876 -2.2998 C 0 0 0 0 ...
75,275,673
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C#C[C@@]1(CO)C=C[C@H](N2CCC(O)=NC2=O)C1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 1.2118 0.8783 -0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2860 0.3913 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2529 -0.3684 -1.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8894 0.3287 0.9209 C 0 0 0 0 ...
75,275,675
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OC[C@@H]1C[C@@H](c2ccccc2)NN=C1O
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 1.0571 -0.4316 4.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 -1.4401 3.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8177 0.6719 3.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2855 -1.3398 2.1383 C 0 0 0 0 ...
75,275,795
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RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.3850 -0.5265 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9521 -0.2527 -2.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0908 -1.5119 -1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1890 -1.2593 -3.1561 C 0 0 0 0 ...
75,275,850
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CC(=O)/C=C(/O)C/C(O)=C\C(C)=O
RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 1.3017 2.5847 3.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7774 -2.2992 -4.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3475 1.3124 1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7319 -1.0730 -2.2274 C 0 0 0 0 ...
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