smiles stringlengths 1 62 | lumo float64 -4.76 5.27 | homo float64 -11.66 -2.77 | gap float64 1.02 16.9 |
|---|---|---|---|
C | 3.186453 | -10.54986 | 13.736315 |
N | 2.255824 | -6.99333 | 9.249155 |
O | 1.869422 | -7.967498 | 9.836921 |
C#C | 1.376896 | -7.741643 | 9.11854 |
C#N | 0.519737 | -9.806989 | 10.329447 |
C=O | -1.104782 | -7.265444 | 6.15794 |
CC | 2.832705 | -9.211059 | 12.043766 |
CO | 2.133373 | -7.219184 | 9.352558 |
C#CC | 1.668058 | -7.099454 | 8.767513 |
CC#N | 1.023148 | -8.881801 | 9.90495 |
CC=O | -0.538785 | -6.911696 | 6.37291 |
NC=O | 0.821784 | -6.919859 | 7.741643 |
CCC | 2.582361 | -8.789282 | 11.371644 |
CCO | 2.171469 | -7.126666 | 9.298135 |
COC | 2.476236 | -6.870879 | 9.347116 |
CC(C)=O | -0.236739 | -6.615091 | 6.378352 |
CC(N)=O | 0.944235 | -6.628697 | 7.572933 |
NC(N)=O | 1.512953 | -6.789244 | 8.302198 |
CC(C)C | 2.29392 | -8.61785 | 10.911771 |
CC(C)O | 2.013643 | -7.107618 | 9.11854 |
[CH]C#C[CH] | -0.582324 | -7.072243 | 6.49264 |
[CH]C#C[NH3+] | -1.477578 | -8.440976 | 6.963397 |
N#CC#N | -2.519774 | -10.057333 | 7.537558 |
C#CC=O | -2.000037 | -7.556606 | 5.556568 |
N#CC=O | -2.993252 | -8.615129 | 5.621875 |
O=CC=O | -3.028627 | -7.260002 | 4.231373 |
CC#CC | 1.861259 | -6.56339 | 8.424649 |
C#CCC | 1.540164 | -7.053195 | 8.590639 |
CCC#N | 0.925187 | -8.743023 | 9.66821 |
N#CCN | 0.470757 | -7.300819 | 7.768855 |
C#CCO | 0.753755 | -7.061358 | 7.815114 |
N#CCO | 0.059865 | -8.212401 | 8.269544 |
CCC=O | -0.557833 | -6.80285 | 6.245016 |
CNC=O | 0.911581 | -6.846388 | 7.75797 |
COC=O | 0.201364 | -7.657288 | 7.858652 |
O=CCO | -0.927908 | -6.903532 | 5.975623 |
CCCC | 2.549707 | -8.626014 | 11.175722 |
CCCO | 2.204122 | -7.126666 | 9.330789 |
CCOC | 2.517053 | -6.811013 | 9.328068 |
OCCO | 1.589145 | -7.058637 | 8.650504 |
CC(C)=NO | 0.522459 | -6.508967 | 7.031426 |
CC(C)(C)C | 2.005479 | -8.557985 | 10.563465 |
CC(C)(C)O | 1.806836 | -7.077685 | 8.884522 |
C#CC(C)=O | -1.564655 | -7.221906 | 5.65725 |
CC(=O)C#N | -2.419092 | -8.182468 | 5.763375 |
[H]/N=C(\N)C#N | -1.191859 | -7.453202 | 6.261343 |
C#CC(N)=O | -0.753755 | -7.153877 | 6.400121 |
CC(=O)C=O | -2.623178 | -6.906253 | 4.283074 |
[H]/N=C(\N)C=O | -1.741529 | -6.96884 | 5.224589 |
NC(=O)C=O | -2.076229 | -6.892648 | 4.816418 |
C#CC(C)C | 1.55377 | -7.045031 | 8.598802 |
CC(C)C#N | 0.993216 | -8.653225 | 9.646441 |
C[C@@H](N)C#N | 0.756477 | -7.357963 | 8.117161 |
C#C[C@@H](C)O | 0.914303 | -7.251838 | 8.166141 |
C[C@@H](O)C#N | 0.312931 | -8.302198 | 8.615129 |
CC(C)C=O | -0.511574 | -6.718495 | 6.20692 |
C[C@@H](O)C=O | -0.759198 | -6.938907 | 6.179709 |
CN(C)C=O | 0.889812 | -6.596043 | 7.485856 |
CC(=O)CO | -0.712938 | -7.344357 | 6.631418 |
CCC(C)=O | -0.195922 | -6.593322 | 6.3974 |
CCC(N)=O | 0.966004 | -6.634139 | 7.600144 |
CNC(C)=O | 1.053081 | -6.579717 | 7.632798 |
CNC(N)=O | 1.629962 | -6.628697 | 8.255939 |
COC(C)[NH-] | 0.957841 | -7.061358 | 8.021921 |
COC(C)=O | 0.473478 | -7.306261 | 7.779739 |
COC(N)=O | 1.564655 | -7.262723 | 8.827378 |
NC(=O)CO | 0.742871 | -6.694004 | 7.436876 |
NCC(=O)O | 0.565997 | -6.876321 | 7.442318 |
CC(C)CO | 2.146978 | -7.153877 | 9.300857 |
C[C@@H](O)CO | 1.717038 | -7.066801 | 8.78384 |
CCC(C)C | 2.312968 | -8.394717 | 10.704965 |
CC[C@@H](C)O | 1.994595 | -7.121223 | 9.115819 |
COC(C)C | 2.340179 | -6.737543 | 9.077723 |
C#CCC#C | 0.938793 | -7.164762 | 8.103555 |
C#CCC#N | 0.302046 | -7.921239 | 8.223285 |
N#CCC#N | -0.410892 | -9.507663 | 9.099492 |
C#CCC=O | -0.917024 | -7.028705 | 6.108959 |
N#CCC=O | -1.545607 | -7.80423 | 6.258622 |
[H]/N=C/NC=O | -0.587766 | -6.77836 | 6.193315 |
[NH-][CH+]OC=O | -0.810899 | -7.983825 | 7.172925 |
O=CNC=O | -1.131994 | -7.096733 | 5.962018 |
C#CC#CC | -0.231297 | -6.585159 | 6.353862 |
CC#CC=O | -1.610914 | -7.189252 | 5.581058 |
CC#CCO | 1.001379 | -6.58788 | 7.589259 |
CC#CCC | 1.717038 | -6.533457 | 8.253218 |
C[NH2+][CH+]OC | 0.683006 | -6.751148 | 7.434154 |
C#CCCC | 1.586424 | -7.036868 | 8.623293 |
CCCC#N | 0.993216 | -8.666831 | 9.660047 |
CNCC#N | 0.565997 | -6.775639 | 7.341636 |
C#CCOC | 0.881649 | -6.979724 | 7.861373 |
COCC#N | 0.217691 | -7.779739 | 7.99743 |
C#CCCO | 1.493905 | -7.140271 | 8.636898 |
N#CCCO | 0.878928 | -7.929402 | 8.80833 |
CCCC=O | -0.530622 | -6.767475 | 6.236853 |
CCNC=O | 0.911581 | -6.800129 | 7.711711 |
CCOC=O | 0.247624 | -7.559327 | 7.80423 |
COCC=O | -0.767361 | -7.012378 | 6.245016 |
O=CCCO | -0.775525 | -6.900811 | 6.122565 |
CCCCC | 2.517053 | -8.44914 | 10.966194 |
CCCCO | 2.212286 | -7.115781 | 9.328068 |
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