Worst predictions : D4H20_un_e131_s5_lowestPos.txt

rAtomId = 11351, atomId = 1887, opReactId = 1570
rxnConditionsId= 2, smi = [Br:1]Br
target = 1, prediction = 0.00315722929267, rank prediction = 668
isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 18697, atomId = 1887, opReactId = 1570
rxnConditionsId= 1, smi = [Br:1]Br
target = 1, prediction = 0.00717358511844, rank prediction = 842
isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 13297, atomId = 1887, opReactId = 1570
rxnConditionsId= 8, smi = [Br:1]Br
target = 1, prediction = 0.00855292610652, rank prediction = 871
isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 12775, atomId = 8293, opReactId = 2407
rxnConditionsId= 1, smi = CN(C)C(=O)C[CH2:1]C(=O)OC
target = 1, prediction = 0.168297148345, rank prediction = 1386
isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 5340, atomId = 5896, opReactId = 2142
rxnConditionsId= 3, smi = c1ccc(cc1)[N+]#[N:1]
target = 1, prediction = 0.185933536344, rank prediction = 1400
isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 17790, atomId = 8293, opReactId = 2407
rxnConditionsId= 3, smi = CN(C)C(=O)C[CH2:1]C(=O)OC
target = 1, prediction = 0.252311431846, rank prediction = 1444
isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 5890, atomId = 10306, opReactId = 2661
rxnConditionsId= 3, smi = [CH3:1]C[N+](C)(CC)CC
target = 1, prediction = 0.308503392096, rank prediction = 1474
isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 11760, atomId = 7124, opReactId = 2270
rxnConditionsId= 3, smi = CC([CH2:1]C(=O)c1ccc(cc1)I)(c2ccc(cc2)I)O
target = 1, prediction = 0.404127501468, rank prediction = 1533
isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 18568, atomId = 6075, opReactId = 2158
rxnConditionsId= 1, smi = [CH3:1]C(c1ccccc1)Br
target = 1, prediction = 0.412876817067, rank prediction = 1539
isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 11639, atomId = 10513, opReactId = 2674
rxnConditionsId= 3, smi = CCC([CH3:1])(C)[N+](C)(C)C
target = 1, prediction = 0.43075327795, rank prediction = 1553
isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 10346, atomId = 4305, opReactId = 1807
rxnConditionsId= 2, smi = CC[C:1]#[NH+]
target = 1, prediction = 0.462863444846, rank prediction = 1562
isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 6355, atomId = 5835, opReactId = 2134
rxnConditionsId= 1, smi = C[CH:1](C(=C)[O-])Br
target = 1, prediction = 0.473427216815, rank prediction = 1566
isPredictedFilled = False, isPredictedUnfilled = True

CC(C(=O)NC(Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+:1]C([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O

rAtomId = 15678, atomId = 11727, opReactId = 2833
rxnConditionsId= 3, smi = CC(C(=O)NC(Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+:1]C([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O
target = 1, prediction = 0.475091080958, rank prediction = 1567
isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 13450, atomId = 6075, opReactId = 2158
rxnConditionsId= 3, smi = [CH3:1]C(c1ccccc1)Br
target = 1, prediction = 0.493115910516, rank prediction = 1574
isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 2872, atomId = 14984, opReactId = 3129
rxnConditionsId= 1, smi = c1ccc(c(c1)[N+](=O)[O-])[OH:1]
target = 1, prediction = 0.535010851076, rank prediction = 1584
isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 16760, atomId = 14781, opReactId = 3121
rxnConditionsId= 1, smi = CCC(C)O[C:1](=O)C
target = 1, prediction = 0.576266223986, rank prediction = 1604
isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 11796, atomId = 6122, opReactId = 2168
rxnConditionsId= 1, smi = CC([CH2:1]c1ccc(c(c1)F)[N+](=O)[O-])Br
target = 1, prediction = 0.580851266635, rank prediction = 1607
isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 10313, atomId = 13891, opReactId = 3033
rxnConditionsId= 1, smi = C[C:1](=O)CCC(=C)[O-]
target = 1, prediction = 0.586047594014, rank prediction = 1608
isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 1369, atomId = 5835, opReactId = 2134
rxnConditionsId= 3, smi = C[CH:1](C(=C)[O-])Br
target = 1, prediction = 0.586732114871, rank prediction = 1609
isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 11987, atomId = 6270, opReactId = 2181
rxnConditionsId= 1, smi = C([CH2:1]Br)[O-]
target = 1, prediction = 0.625444701456, rank prediction = 1621
isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 2772, atomId = 4305, opReactId = 1807
rxnConditionsId= 1, smi = CC[C:1]#[NH+]
target = 1, prediction = 0.62924420327, rank prediction = 1622
isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 18293, atomId = 2070, opReactId = 1724
rxnConditionsId= 1, smi = C1CC[C:1](=O)C(C1)CCCN
target = 1, prediction = 0.648992103394, rank prediction = 1629
isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 17055, atomId = 6122, opReactId = 2168
rxnConditionsId= 3, smi = CC([CH2:1]c1ccc(c(c1)F)[N+](=O)[O-])Br
target = 1, prediction = 0.667467946508, rank prediction = 1634
isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 3758, atomId = 7945, opReactId = 2377
rxnConditionsId= 1, smi = CCOC(=O)C=C(Cc1ccccc1)[OH:1]
target = 1, prediction = 0.687575558847, rank prediction = 1638
isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 13021, atomId = 10059, opReactId = 2599
rxnConditionsId= 1, smi = C[CH2:1]C(=O)CC
target = 1, prediction = 0.706823055677, rank prediction = 1645
isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 17117, atomId = 6270, opReactId = 2181
rxnConditionsId= 6, smi = C([CH2:1]Br)[O-]
target = 1, prediction = 0.708944174425, rank prediction = 1647
isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 7031, atomId = 6270, opReactId = 2181
rxnConditionsId= 3, smi = C([CH2:1]Br)[O-]
target = 1, prediction = 0.723609261181, rank prediction = 1651
isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 10990, atomId = 10945, opReactId = 2738
rxnConditionsId= 1, smi = C[CH2:1][C+]1CCCC(C1)C
target = 1, prediction = 0.732097740902, rank prediction = 1655
isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 11001, atomId = 10951, opReactId = 2738
rxnConditionsId= 1, smi = CC[C+]1[CH2:1]CCC(C1)C
target = 1, prediction = 0.772129494159, rank prediction = 1663
isPredictedFilled = False, isPredictedUnfilled = True

rAtomId = 16867, atomId = 7945, opReactId = 2377
rxnConditionsId= 3, smi = CCOC(=O)C=C(Cc1ccccc1)[OH:1]
target = 1, prediction = 0.774429200301, rank prediction = 1664
isPredictedFilled = False, isPredictedUnfilled = True