Worst predictions : D4H0_un_e127_s2_lowestPos.txt

Cc1ccc[cH:1]c1Cl
rAtomId = 8065, atomId = 8151, opReactId = 2398
rxnConditionsId= 6, smi = Cc1ccc[cH:1]c1Cl
target = 1, prediction = 0.106334060324, rank prediction = 1180
isPredictedFilled = False, isPredictedUnfilled = True
C1CCC(CC1)N=[C:1]=NC2CCCCC2
rAtomId = 16894, atomId = 10252, opReactId = 2668
rxnConditionsId= 3, smi = C1CCC(CC1)N=[C:1]=NC2CCCCC2
target = 1, prediction = 0.122257865314, rank prediction = 1228
isPredictedFilled = False, isPredictedUnfilled = True
C[CH:1]1CC=CC(C1[N+](C)(C)C)C
rAtomId = 17016, atomId = 10739, opReactId = 2703
rxnConditionsId= 3, smi = C[CH:1]1CC=CC(C1[N+](C)(C)C)C
target = 1, prediction = 0.210054009796, rank prediction = 1390
isPredictedFilled = False, isPredictedUnfilled = True
[CH3:1]C(C)[N+](C)(C)C
rAtomId = 12332, atomId = 10226, opReactId = 2652
rxnConditionsId= 3, smi = [CH3:1]C(C)[N+](C)(C)C
target = 1, prediction = 0.219485819598, rank prediction = 1400
isPredictedFilled = False, isPredictedUnfilled = True
CC(C1(CCCC[OH+:1]1)C)Br
rAtomId = 8762, atomId = 2430, opReactId = 1666
rxnConditionsId= 1, smi = CC(C1(CCCC[OH+:1]1)C)Br
target = 1, prediction = 0.29417744922, rank prediction = 1473
isPredictedFilled = False, isPredictedUnfilled = True
[CH3:1]C(=O)CCC1CCCCC1=O
rAtomId = 13264, atomId = 14336, opReactId = 3083
rxnConditionsId= 1, smi = [CH3:1]C(=O)CCC1CCCCC1=O
target = 1, prediction = 0.308983079756, rank prediction = 1485
isPredictedFilled = False, isPredictedUnfilled = True
CCOC(=O)CCC(=O)[CH3:1]
rAtomId = 11859, atomId = 3669, opReactId = 1741
rxnConditionsId= 1, smi = CCOC(=O)CCC(=O)[CH3:1]
target = 1, prediction = 0.340069768963, rank prediction = 1513
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 = 0.357719290936, rank prediction = 1524
isPredictedFilled = False, isPredictedUnfilled = True
CC(=O)C(CC[O-])[C:1](=O)OC
rAtomId = 6731, atomId = 6614, opReactId = 2242
rxnConditionsId= 1, smi = CC(=O)C(CC[O-])[C:1](=O)OC
target = 1, prediction = 0.364136581345, rank prediction = 1526
isPredictedFilled = False, isPredictedUnfilled = True
[FH:1]
rAtomId = 4993, atomId = 12447, opReactId = 2885
rxnConditionsId= 2, smi = [FH:1]
target = 1, prediction = 0.375227348488, rank prediction = 1540
isPredictedFilled = False, isPredictedUnfilled = True
CC(C)(C#N)[OH:1]
rAtomId = 11263, atomId = 11311, opReactId = 2778
rxnConditionsId= 1, smi = CC(C)(C#N)[OH:1]
target = 1, prediction = 0.381257129034, rank prediction = 1546
isPredictedFilled = False, isPredictedUnfilled = True
C=CC[CH2:1][OH2+]
rAtomId = 5145, atomId = 2585, opReactId = 1760
rxnConditionsId= 1, smi = C=CC[CH2:1][OH2+]
target = 1, prediction = 0.395510556745, rank prediction = 1551
isPredictedFilled = False, isPredictedUnfilled = True
CC([CH2:1]C(=O)c1ccc(cc1)I)(c2ccc(cc2)I)O
rAtomId = 11760, atomId = 7124, opReactId = 2270
rxnConditionsId= 3, smi = CC([CH2:1]C(=O)c1ccc(cc1)I)(c2ccc(cc2)I)O
target = 1, prediction = 0.401984431378, rank prediction = 1558
isPredictedFilled = False, isPredictedUnfilled = True
CCOC(=O)CCC(=O)[CH3:1]
rAtomId = 6676, atomId = 3669, opReactId = 1741
rxnConditionsId= 3, smi = CCOC(=O)CCC(=O)[CH3:1]
target = 1, prediction = 0.417964214447, rank prediction = 1564
isPredictedFilled = False, isPredictedUnfilled = True
CC(=O)C(CC[O-])[C:1](=O)OC
rAtomId = 1633, atomId = 6614, opReactId = 2242
rxnConditionsId= 3, smi = CC(=O)C(CC[O-])[C:1](=O)OC
target = 1, prediction = 0.443836129567, rank prediction = 1587
isPredictedFilled = False, isPredictedUnfilled = True
[CH3:1]C(=O)NC
rAtomId = 2053, atomId = 5934, opReactId = 2147
rxnConditionsId= 1, smi = [CH3:1]C(=O)NC
target = 1, prediction = 0.448395642986, rank prediction = 1592
isPredictedFilled = False, isPredictedUnfilled = True
CCOC(=O)CC[C:1](=O)C
rAtomId = 11834, atomId = 3667, opReactId = 1741
rxnConditionsId= 1, smi = CCOC(=O)CC[C:1](=O)C
target = 1, prediction = 0.462522964325, rank prediction = 1601
isPredictedFilled = False, isPredictedUnfilled = True
C1CC[C:1]2=[NH+]CCCC2C1
rAtomId = 14775, atomId = 5150, opReactId = 2040
rxnConditionsId= 2, smi = C1CC[C:1]2=[NH+]CCCC2C1
target = 1, prediction = 0.464285070203, rank prediction = 1604
isPredictedFilled = False, isPredictedUnfilled = True
C[CH2:1]C(=O)OCC
rAtomId = 3394, atomId = 14488, opReactId = 3099
rxnConditionsId= 1, smi = C[CH2:1]C(=O)OCC
target = 1, prediction = 0.470245181451, rank prediction = 1606
isPredictedFilled = False, isPredictedUnfilled = True
CCO[C:1](=O)CCC(=O)N(C)C
rAtomId = 17573, atomId = 6711, opReactId = 2224
rxnConditionsId= 1, smi = CCO[C:1](=O)CCC(=O)N(C)C
target = 1, prediction = 0.493068318753, rank prediction = 1621
isPredictedFilled = False, isPredictedUnfilled = True
[CH3:1]c1ccncc1
rAtomId = 14656, atomId = 5578, opReactId = 2101
rxnConditionsId= 7, smi = [CH3:1]c1ccncc1
target = 1, prediction = 0.506045457812, rank prediction = 1631
isPredictedFilled = False, isPredictedUnfilled = True
C[C:1](=O)CCC(=C)[O-]
rAtomId = 10313, atomId = 13891, opReactId = 3033
rxnConditionsId= 1, smi = C[C:1](=O)CCC(=C)[O-]
target = 1, prediction = 0.50843792766, rank prediction = 1634
isPredictedFilled = False, isPredictedUnfilled = True
CC(C(=O)NC(Cc1ccccc1)[C:1](=[OH+])OCc2ccc(cc2)OC)NC(=O)OCC3c4ccccc4-c5c3cccc5
rAtomId = 7132, atomId = 11984, opReactId = 2841
rxnConditionsId= 1, smi = CC(C(=O)NC(Cc1ccccc1)[C:1](=[OH+])OCc2ccc(cc2)OC)NC(=O)OCC3c4ccccc4-c5c3cccc5
target = 1, prediction = 0.521847873734, rank prediction = 1643
isPredictedFilled = False, isPredictedUnfilled = True
[CH3:1]C(=O)NC
rAtomId = 7064, atomId = 5934, opReactId = 2147
rxnConditionsId= 3, smi = [CH3:1]C(=O)NC
target = 1, prediction = 0.53113270589, rank prediction = 1649
isPredictedFilled = False, isPredictedUnfilled = True
CC=CC(C)([CH:1](C=C)C(=O)C)O
rAtomId = 10406, atomId = 7260, opReactId = 2287
rxnConditionsId= 1, smi = CC=CC(C)([CH:1](C=C)C(=O)C)O
target = 1, prediction = 0.53500791557, rank prediction = 1652
isPredictedFilled = False, isPredictedUnfilled = True
CCO[C:1](=O)CCC(=C)[O-]
rAtomId = 13358, atomId = 6516, opReactId = 2216
rxnConditionsId= 1, smi = CCO[C:1](=O)CCC(=C)[O-]
target = 1, prediction = 0.536513462082, rank prediction = 1653
isPredictedFilled = False, isPredictedUnfilled = True
CC[C:1](=O)OCC
rAtomId = 3389, atomId = 14490, opReactId = 3099
rxnConditionsId= 1, smi = CC[C:1](=O)OCC
target = 1, prediction = 0.544660251672, rank prediction = 1660
isPredictedFilled = False, isPredictedUnfilled = True
CCOC(=O)CC[C:1](=O)C
rAtomId = 6659, atomId = 3667, opReactId = 1741
rxnConditionsId= 3, smi = CCOC(=O)CC[C:1](=O)C
target = 1, prediction = 0.545289867934, rank prediction = 1661
isPredictedFilled = False, isPredictedUnfilled = True
CC1CC=C[CH:1](C1[N+](C)(C)C)C
rAtomId = 17031, atomId = 10743, opReactId = 2703
rxnConditionsId= 3, smi = CC1CC=C[CH:1](C1[N+](C)(C)C)C
target = 1, prediction = 0.559589811957, rank prediction = 1671
isPredictedFilled = False, isPredictedUnfilled = True
CCO[C:1](=O)CCC(=O)N(C)C
rAtomId = 4845, atomId = 6711, opReactId = 2224
rxnConditionsId= 3, smi = CCO[C:1](=O)CCC(=O)N(C)C
target = 1, prediction = 0.575449057824, rank prediction = 1686
isPredictedFilled = False, isPredictedUnfilled = True