\n",
- " \n",
- " C1CCC2CCCCC2C1 | \n",
- " c1ccc2c(c1)sc1ccccc12 | \n",
- " [-0.5953002701809778, -0.5833014762435669, -0.... | \n",
- " [294.15, 296.15, 298.15, 302.15, 304.15, 308.1... | \n",
- "
\n",
- " \n",
- " CC#N | \n",
- " c1ccc2c(c1)sc1ccccc12 | \n",
- " [-0.7050430229466716, -0.6891378390316527, -0.... | \n",
- " [289.35, 290.45, 293.25, 297.35, 302.15, 304.5... | \n",
- "
\n",
- " \n",
- " CC(C)=O | \n",
- " c1ccc2c(c1)sc1ccccc12 | \n",
- " [0.015408382697861987, 0.027583219349674858, 0... | \n",
- " [300.15, 301.15, 303.15, 308.15, 311.25, 314.6... | \n",
- "
\n",
- " \n",
- " CCCCCCCC | \n",
- " c1ccc2c(c1)sc1ccccc12 | \n",
- " [-0.8449584432617486, -0.8241012335147616, -0.... | \n",
- " [292.05, 294.15, 297.15, 300.05, 304.15, 308.2... | \n",
- "
\n",
- " \n",
- " CCCCOCCOCCO | \n",
- " c1ccc2c(c1)sc1ccccc12 | \n",
- " [-0.43689966687434734, -0.3950224707617706, -0... | \n",
- " [282.75, 285.85, 291.65, 298.95, 304.35, 309.8... | \n",
- "
\n",
- " \n",
- " CCCO | \n",
- " c1ccc2c(c1)sc1ccccc12 | \n",
- " [-1.0584468055900484, -0.9558996988922852, -0.... | \n",
- " [288.05, 295.95, 300.15, 303.85, 307.85, 314.6... | \n",
- "
\n",
- " \n",
- " CCO | \n",
- " c1ccc2c(c1)sc1ccccc12 | \n",
- " [-0.9743462099917808, -0.9002139457194358, -0.... | \n",
- " [294.55, 300.25, 303.85, 306.45, 310.25, 313.9... | \n",
- "
\n",
- " \n",
- " CN(C)C=O | \n",
- " c1ccc2c(c1)sc1ccccc12 | \n",
- " [0.16922548819070257, 0.2286006543262172, 0.27... | \n",
- " [289.45, 294.25, 298.65, 302.65, 306.55, 310.1... | \n",
- "
\n",
- " \n",
- " CS(C)=O | \n",
- " c1ccc2c(c1)sc1ccccc12 | \n",
- " [-0.09733179581439283, -0.027483944826013764, ... | \n",
- " [292.95, 296.45, 301.25, 306.15, 310.15, 314.8... | \n",
- "
\n",
- " \n",
- " O=S1(=O)CCCC1 | \n",
- " c1ccc2c(c1)sc1ccccc12 | \n",
- " [-0.19505669997768144, -0.1781169296376967, -0... | \n",
- " [297.65, 299.45, 301.75, 303.45, 309.15, 313.3... | \n",
- "
\n",
- " \n",
- " OCCOCCO | \n",
- " c1ccc2c(c1)sc1ccccc12 | \n",
- " [-2.544643140663832, -2.186935478993166, -2.01... | \n",
- " [287.85, 299.95, 309.95, 314.15, 317.65, 320.9... | \n",
- "
\n",
- " \n",
- "