| smiles,SMILES_normalized,predicted_CO2,predicted_CH4 | |
| Ic1ccc(nc1)C(c1ccc(nc1)C(c1ccc(nc1)N1C(=O)c2c(C1=O)cccc2Oc1cccc(c1)C(C(F)(F)F)(C(F)(F)F)c1cccc(c1)Oc1cccc2c1C(=O)N(C2=O)I)(C)C)(C)C,CC(C)(c1ccc(N2C(=O)c3cccc(Oc4cccc(C(c5cccc(Oc6cccc7c6C(=O)N(I)C7=O)c5)(C(F)(F)F)C(F)(F)F)c4)c3C2=O)nc1)c1ccc(C(C)(C)c2ccc(I)cn2)cn1,1912.1436767578125,27.116050720214844 | |
| Ic1ccc(c(c1)C(C(F)(F)F)(C(F)(F)F)c1ccc(nc1)C(C(F)(F)F)(C(F)(F)F)c1cc(ccc1C)N1C(=O)c2c(C1=O)c(ccc2)Cc1ccc(nc1)Cc1ccc(nc1)Cc1ccc2c(c1)C(=O)N(C2=O)I)C,Cc1ccc(I)cc1C(c1ccc(C(c2cc(N3C(=O)c4cccc(Cc5ccc(Cc6ccc(Cc7ccc8c(c7)C(=O)N(I)C8=O)nc6)nc5)c4C3=O)ccc2C)(C(F)(F)F)C(F)(F)F)nc1)(C(F)(F)F)C(F)(F)F,1508.4267578125,22.331361770629883 | |
| Ic1ccc(cn1)C(C(F)(F)F)(C(F)(F)F)c1ccc(nc1)C(C(F)(F)F)(C(F)(F)F)c1ccc(nc1)N1C(=O)c2c(C1=O)cccc2Cc1cccc(c1)C(c1cccc(c1)Cc1cccc2c1C(=O)N(C2=O)I)(C)C,CC(C)(c1cccc(Cc2cccc3c2C(=O)N(I)C3=O)c1)c1cccc(Cc2cccc3c2C(=O)N(c2ccc(C(c4ccc(C(c5ccc(I)nc5)(C(F)(F)F)C(F)(F)F)cn4)(C(F)(F)F)C(F)(F)F)cn2)C3=O)c1,1345.258544921875,21.65478515625 | |
| Ic1ccc(cn1)C(C(F)(F)F)(C(F)(F)F)c1ccc(nc1)C(C(F)(F)F)(C(F)(F)F)c1ccc(nc1)N1C(=O)c2c(C1=O)cccc2Cc1cc(C)c(c(c1)C)c1c(C)cc(cc1C)Cc1cccc2c1C(=O)N(C2=O)I,Cc1cc(Cc2cccc3c2C(=O)N(I)C3=O)cc(C)c1-c1c(C)cc(Cc2cccc3c2C(=O)N(c2ccc(C(c4ccc(C(c5ccc(I)nc5)(C(F)(F)F)C(F)(F)F)cn4)(C(F)(F)F)C(F)(F)F)cn2)C3=O)cc1C,1693.493896484375,23.38142967224121 | |
| Ic1ccc(c(c1)C(C(F)(F)F)(C(F)(F)F)c1ccc(nc1)C(C(F)(F)F)(C(F)(F)F)c1cc(ccc1C)N1C(=O)c2c(C1=O)c(ccc2)Cc1ccc(nc1)C(c1ccc(nc1)Cc1cccc2c1C(=O)N(C2=O)I)(C)C)C,Cc1ccc(I)cc1C(c1ccc(C(c2cc(N3C(=O)c4cccc(Cc5ccc(C(C)(C)c6ccc(Cc7cccc8c7C(=O)N(I)C8=O)nc6)nc5)c4C3=O)ccc2C)(C(F)(F)F)C(F)(F)F)nc1)(C(F)(F)F)C(F)(F)F,2024.1002197265625,30.39462661743164 | |
| Ic1ccc(nc1)C(c1ccc(nc1)C(c1ccc(nc1)N1C(=O)c2c(C1=O)cccc2Cc1cccc(c1)C(C(F)(F)F)(C(F)(F)F)c1cccc(c1)Cc1cccc2c1C(=O)N(C2=O)I)(C)C)(C)C,CC(C)(c1ccc(N2C(=O)c3cccc(Cc4cccc(C(c5cccc(Cc6cccc7c6C(=O)N(I)C7=O)c5)(C(F)(F)F)C(F)(F)F)c4)c3C2=O)nc1)c1ccc(C(C)(C)c2ccc(I)cn2)cn1,1698.8431396484375,21.43316078186035 | |
| Ic1ccc(cn1)C(C(F)(F)F)(C(F)(F)F)c1ccc(nc1)C(C(F)(F)F)(C(F)(F)F)c1ccc(nc1)N1C(=O)c2c(C1=O)cccc2C(c1ccc(cc1)Sc1ccc(cc1)C(c1cccc2c1C(=O)N(C2=O)I)(C)C)(C)C,CC(C)(c1ccc(Sc2ccc(C(C)(C)c3cccc4c3C(=O)N(c3ccc(C(c5ccc(C(c6ccc(I)nc6)(C(F)(F)F)C(F)(F)F)cn5)(C(F)(F)F)C(F)(F)F)cn3)C4=O)cc2)cc1)c1cccc2c1C(=O)N(I)C2=O,1995.6099853515625,26.38747215270996 | |
| Ic1ccc(nc1)C(c1ccc(cn1)C(c1ccc(nc1)N1C(=O)c2c(C1=O)cccc2Cc1cccc(c1)C(C(F)(F)F)(C(F)(F)F)c1cccc(c1)Cc1cccc2c1C(=O)N(C2=O)I)(C)C)(C)C,CC(C)(c1ccc(N2C(=O)c3cccc(Cc4cccc(C(c5cccc(Cc6cccc7c6C(=O)N(I)C7=O)c5)(C(F)(F)F)C(F)(F)F)c4)c3C2=O)nc1)c1ccc(C(C)(C)c2ccc(I)cn2)nc1,1781.6085205078125,22.269519805908203 | |