smiles stringlengths 1 62 | lumo float64 -4.76 5.27 | homo float64 -11.66 -2.77 | gap float64 1.02 16.9 |
|---|---|---|---|
N#C[C@@H](O)C=O | -1.994595 | -8.362063 | 6.367468 |
CC(C=O)C=O | -1.559212 | -6.963397 | 5.404184 |
[H]/N=C/N(C)C=O | -0.465315 | -7.061358 | 6.596043 |
CN(C=O)C=O | -0.957841 | -7.415107 | 6.459986 |
O=CC(O)C=O | -1.804115 | -7.2083 | 5.404184 |
C/N=C(\N)C#N | -1.085734 | -7.134829 | 6.049094 |
C/N=C(\N)C=O | -1.646289 | -6.737543 | 5.088532 |
C#CC(=O)CC | -1.502069 | -7.18381 | 5.679019 |
CCC(=O)C#N | -2.323852 | -8.098113 | 5.774259 |
[H]/N=C(\C#N)NC | -1.107503 | -6.876321 | 5.771538 |
C#CC(=O)NC | -0.661237 | -7.050474 | 6.391958 |
C#CC(=O)OC | -1.153763 | -7.635519 | 6.481755 |
COC(=O)C#N | -1.951056 | -8.699485 | 6.748427 |
C#CC(=O)CO | -1.559212 | -7.240954 | 5.68174 |
N#CC(=O)CO | -2.397323 | -8.174305 | 5.774259 |
CCC(=O)C=O | -2.568755 | -6.843667 | 4.274911 |
[H]/N=C(\C=O)NC | -1.853095 | -6.498082 | 4.644986 |
CNC(=O)C=O | -1.975547 | -6.816456 | 4.843629 |
COC(=O)C=O | -2.345621 | -7.300819 | 4.955196 |
O=CC(=O)CO | -2.593245 | -6.846388 | 4.253142 |
CCC(=O)CC | -0.155105 | -6.56339 | 6.411006 |
CCC(=O)CO | -0.198643 | -6.609649 | 6.411006 |
CCC(=O)NC | 1.02859 | -6.590601 | 7.619192 |
CCC(=O)OC | 0.522459 | -7.292655 | 7.812393 |
CNC(=O)CO | 0.745592 | -6.620534 | 7.366126 |
CNC(=O)NC | 1.823163 | -6.484477 | 8.304919 |
CNC(=O)OC | 1.801394 | -6.791965 | 8.59336 |
COC(=O)CN | 0.408171 | -6.710331 | 7.118502 |
COC(=O)CO | 0.087076 | -7.360684 | 7.44776 |
O=C(CO)CO | -0.272114 | -6.65863 | 6.389237 |
C[NH2+]C(C)OC | 0.90886 | -6.604207 | 7.513068 |
C#C[C@@H](C)CO | 1.50479 | -7.110339 | 8.615129 |
C[C@H](C#N)CO | 0.952399 | -7.880421 | 8.83282 |
C#C[C@H](C)CC | 1.580982 | -7.006936 | 8.590639 |
CC[C@@H](C)C#N | 1.042196 | -8.555264 | 9.597461 |
CC[C@@H](N)C#N | 0.778246 | -7.333472 | 8.108997 |
C#C[C@H](O)CC | 0.903418 | -7.2083 | 8.114439 |
CC[C@@H](O)C#N | 0.318373 | -8.239612 | 8.557985 |
CN[C@@H](C)C#N | 0.783688 | -6.596043 | 7.377011 |
C#C[C@H](C)OC | 1.07485 | -6.906253 | 7.981104 |
CO[C@@H](C)C#N | 0.481642 | -7.796066 | 8.277708 |
N#C[C@@H](N)CO | 0.585045 | -7.126666 | 7.711711 |
N#C[C@H](N)CN | 0.723823 | -6.895369 | 7.619192 |
N#C[C@H](O)CN | 0.212249 | -6.936186 | 7.148435 |
C#C[C@H](O)CO | 0.511574 | -7.140271 | 7.654567 |
N#C[C@H](O)CO | -0.103403 | -7.831441 | 7.725316 |
C[C@H](C=O)CO | -0.595929 | -6.865436 | 6.269507 |
CC[C@@H](C)C=O | -0.492526 | -6.669514 | 6.176988 |
CC[C@@H](O)C=O | -1.012264 | -7.445039 | 6.435496 |
CCN(C)C=O | 0.892533 | -6.549784 | 7.442318 |
CO[C@@H](C)C=O | -0.751034 | -6.925301 | 6.174267 |
O=C[C@H](O)CO | -1.295262 | -7.243675 | 5.948412 |
CC(CO)CO | 2.000037 | -7.094012 | 9.09405 |
CCC(C)CC | 2.29392 | -8.245054 | 10.541696 |
CC[C@@H](C)CO | 2.130652 | -7.142993 | 9.273645 |
CC[C@@H](C)OC | 2.3429 | -6.748427 | 9.091329 |
CCC(O)CC | 1.961941 | -7.132108 | 9.09405 |
CC[C@@H](O)CO | 1.681664 | -6.966118 | 8.647783 |
CO[C@@H](C)CO | 2.1497 | -6.925301 | 9.075002 |
OCC(O)CO | 1.333358 | -7.091291 | 8.424649 |
C#CC#CC#C | -1.537443 | -6.70761 | 5.170166 |
C#CC#CC#N | -2.312968 | -7.728038 | 5.415069 |
N#CC#CC#N | -3.167405 | -8.917176 | 5.749769 |
C#CCCC#C | 1.063965 | -7.115781 | 8.179747 |
C#CCCC#N | 0.52518 | -7.676336 | 8.201516 |
N#CCCC#N | -0.035375 | -9.243713 | 9.208338 |
C#CC#CC=O | -2.50889 | -7.483135 | 4.974244 |
N#CC#CC=O | -3.295299 | -8.30764 | 5.015061 |
O=CC#CC=O | -2.522496 | -7.874979 | 5.349761 |
C#CCO[CH+][NH-] | 0.367354 | -7.341636 | 7.711711 |
N#CCO[CH+][NH-] | -0.193201 | -7.888585 | 7.695384 |
C#CCCC=O | -0.821784 | -6.936186 | 6.114402 |
N#CCCC=O | -1.262608 | -7.455924 | 6.193315 |
C#CCNC=O | 0.519737 | -6.96884 | 7.488577 |
N#CCNC=O | -0.046259 | -7.586538 | 7.543 |
C#CCOC=O | -0.138778 | -7.670894 | 7.532116 |
N#CCOC=O | -0.704775 | -8.318525 | 7.611029 |
[NH-][CH+]OCC=O | -1.254445 | -7.145714 | 5.891268 |
O=CCCC=O | -1.05036 | -7.015099 | 5.96746 |
O=CCNC=O | -1.025869 | -7.01782 | 5.994671 |
O=CCOC=O | -1.395944 | -7.545721 | 6.149776 |
CC#CC#CC | 0.07075 | -6.163382 | 6.234132 |
C#CCC#CC | 1.14832 | -6.745706 | 7.894027 |
CC#CCC#N | 0.560555 | -7.32803 | 7.888585 |
CC#CCC=O | -0.731986 | -6.702168 | 5.970181 |
C/N=C/NC=O | -0.468036 | -6.552505 | 6.084469 |
C[NH2+][CH+]OC=O | -0.650352 | -7.540279 | 6.889926 |
C#CC#CCC | -0.250345 | -6.544342 | 6.293997 |
CCC#CC#N | -1.017706 | -7.73348 | 6.715774 |
C#CC#CCO | -0.653073 | -6.645024 | 5.99195 |
N#CC#CCO | -1.431319 | -7.752528 | 6.321208 |
CCC#CC=O | -1.575539 | -7.16204 | 5.5865 |
O=CC#CCO | -1.700712 | -7.298097 | 5.597385 |
CCC#CCC | 1.60003 | -6.503525 | 8.106276 |
CCC#CCO | 1.012264 | -6.579717 | 7.591981 |
OCC#CCO | 0.794572 | -6.843667 | 7.63824 |
CC[NH2+][CH+]OC | 0.767361 | -6.65863 | 7.425991 |
CC#CCCO | 1.684385 | -6.615091 | 8.299477 |
CC#CCCC | 1.757856 | -6.522573 | 8.280429 |
CC#CCOC | 1.12383 | -6.596043 | 7.719874 |
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