Worst predictions : D4H10_un_e131_s9_lowestPos.txt

rAtomId = 18726, atomId = 12579, opReactId = 2923 rxnConditionsId= 2, smi = CCOC(=[OH+:1])C(C(=O)OCC)NC(=O)C target = 1, prediction = 0.0707886749904, rank prediction = 1176 isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 9788, atomId = 2935, opReactId = 1664 rxnConditionsId= 1, smi = CCC=C[CH+][CH3:1] target = 1, prediction = 0.123317976263, rank prediction = 1251 isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 6092, atomId = 4689, opReactId = 1977 rxnConditionsId= 8, smi = C[CH2:1]C(=[OH+])C target = 1, prediction = 0.167226632223, rank prediction = 1303 isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 7936, atomId = 6169, opReactId = 2173 rxnConditionsId= 3, smi = CCOC(=O)C[C:1](=O)C target = 1, prediction = 0.185674948208, rank prediction = 1322 isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 6090, atomId = 4696, opReactId = 1977 rxnConditionsId= 8, smi = CCC(=[OH+])[CH3:1] target = 1, prediction = 0.188965175556, rank prediction = 1324 isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 14775, atomId = 5150, opReactId = 2040 rxnConditionsId= 2, smi = C1CC[C:1]2=[NH+]CCCC2C1 target = 1, prediction = 0.197763839872, rank prediction = 1332 isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 16993, atomId = 5395, opReactId = 2079 rxnConditionsId= 1, smi = [CH2:1]=CC#N target = 1, prediction = 0.257134549992, rank prediction = 1375 isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 8379, atomId = 7840, opReactId = 2355 rxnConditionsId= 6, smi = C[CH:1]=C(C)Br target = 1, prediction = 0.299126943154, rank prediction = 1400 isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 4189, atomId = 5395, opReactId = 2079 rxnConditionsId= 3, smi = [CH2:1]=CC#N target = 1, prediction = 0.337265954125, rank prediction = 1416 isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 12035, atomId = 5150, opReactId = 2040 rxnConditionsId= 1, smi = C1CC[C:1]2=[NH+]CCCC2C1 target = 1, prediction = 0.355688631286, rank prediction = 1422 isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 8899, atomId = 8334, opReactId = 2362 rxnConditionsId= 6, smi = CC1C=CC[CH2:1]C1Br target = 1, prediction = 0.371378912764, rank prediction = 1431 isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 14459, atomId = 6554, opReactId = 2230 rxnConditionsId= 1, smi = c1ccc(cc1)CC(=C[C:1](=O)OC(=O)c2ccccc2)O target = 1, prediction = 0.373769181669, rank prediction = 1435 isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 9226, atomId = 6554, opReactId = 2230 rxnConditionsId= 3, smi = c1ccc(cc1)CC(=C[C:1](=O)OC(=O)c2ccccc2)O target = 1, prediction = 0.430816777128, rank prediction = 1457 isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 10437, atomId = 14808, opReactId = 3117 rxnConditionsId= 1, smi = C1C[CH:1]=CC(=O)C1 target = 1, prediction = 0.437485412205, rank prediction = 1461 isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 14311, atomId = 13954, opReactId = 3041 rxnConditionsId= 1, smi = CCO[C:1](=O)CCCC=C([O-])OCC target = 1, prediction = 0.442230043221, rank prediction = 1463 isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 12207, atomId = 1402, opReactId = 1596 rxnConditionsId= 1, smi = [CH3:1]C=O target = 1, prediction = 0.51469289281, rank prediction = 1487 isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 14950, atomId = 7579, opReactId = 2323 rxnConditionsId= 3, smi = CC#C[C:1](=O)C target = 1, prediction = 0.555459863935, rank prediction = 1497 isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 17111, atomId = 1402, opReactId = 1596 rxnConditionsId= 3, smi = [CH3:1]C=O target = 1, prediction = 0.589744443997, rank prediction = 1511 isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 6046, atomId = 7840, opReactId = 2355 rxnConditionsId= 7, smi = C[CH:1]=C(C)Br target = 1, prediction = 0.653438875717, rank prediction = 1532 isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 8419, atomId = 13679, opReactId = 3000 rxnConditionsId= 1, smi = CC([CH2:1]C=O)O target = 1, prediction = 0.671445377654, rank prediction = 1540 isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 7135, atomId = 2650, opReactId = 1763 rxnConditionsId= 1, smi = C=C[CH2:1][OH2+] target = 1, prediction = 0.676801779096, rank prediction = 1542 isPredictedFilled = True, isPredictedUnfilled = True

rAtomId = 6608, atomId = 6402, opReactId = 2199 rxnConditionsId= 3, smi = c1ccc(cc1)[C:1](=O)C2CCC3(CC2)OCCO3 target = 1, prediction = 0.692078740054, rank prediction = 1546 isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 11372, atomId = 8334, opReactId = 2362 rxnConditionsId= 7, smi = CC1C=CC[CH2:1]C1Br target = 1, prediction = 0.723667205764, rank prediction = 1556 isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 7974, atomId = 15006, opReactId = 3077 rxnConditionsId= 1, smi = C[CH:1](C=O)C(C)O target = 1, prediction = 0.735208888488, rank prediction = 1561 isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 14869, atomId = 13766, opReactId = 3011 rxnConditionsId= 1, smi = C[CH:1]([CH-]C#N)O target = 1, prediction = 0.737134594162, rank prediction = 1562 isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 16545, atomId = 8554, opReactId = 2439 rxnConditionsId= 6, smi = c1[cH:1]c(cnc1)Cl target = 1, prediction = 0.743768876438, rank prediction = 1564 isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 18721, atomId = 12578, opReactId = 2923 rxnConditionsId= 2, smi = CCO[C:1](=[OH+])C(C(=O)OCC)NC(=O)C target = 1, prediction = 0.777480733894, rank prediction = 1569 isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 15160, atomId = 14055, opReactId = 3048 rxnConditionsId= 1, smi = C[CH:1]([CH-][N+](=O)[O-])O target = 1, prediction = 0.779275423871, rank prediction = 1571 isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 8292, atomId = 12337, opReactId = 2892 rxnConditionsId= 1, smi = [NH3+:1]O target = 1, prediction = 0.780199871398, rank prediction = 1572 isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 12209, atomId = 1404, opReactId = 1596 rxnConditionsId= 1, smi = C[CH:1]=O target = 1, prediction = 0.780673178911, rank prediction = 1574 isPredictedFilled = False, isPredictedUnfilled = True