Worst predictions : D4H20_un_e128_s4_lowestPos.txt

c1cc[c:1](c(c1)[N+](=O)[O-])F
rAtomId = 15974, atomId = 9498, opReactId = 2534
rxnConditionsId= 1, smi = c1cc[c:1](c(c1)[N+](=O)[O-])F
target = 1, prediction = 0.0152500110301, rank prediction = 909
isPredictedFilled = False, isPredictedUnfilled = True
c1cc[c:1](c(c1)[N+](=O)[O-])F
rAtomId = 10805, atomId = 9498, opReactId = 2534
rxnConditionsId= 3, smi = c1cc[c:1](c(c1)[N+](=O)[O-])F
target = 1, prediction = 0.0231559115406, rank prediction = 966
isPredictedFilled = False, isPredictedUnfilled = True
[Li]C[CH:1]=CC
rAtomId = 1373, atomId = 8641, opReactId = 2448
rxnConditionsId= 3, smi = [Li]C[CH:1]=CC
target = 1, prediction = 0.0502742193437, rank prediction = 1092
isPredictedFilled = False, isPredictedUnfilled = True
[CH3:1]C=CC(=O)C
rAtomId = 3594, atomId = 7033, opReactId = 2278
rxnConditionsId= 1, smi = [CH3:1]C=CC(=O)C
target = 1, prediction = 0.0528908105501, rank prediction = 1100
isPredictedFilled = False, isPredictedUnfilled = True
[CH3:1]C=CC(=O)C
rAtomId = 15739, atomId = 7033, opReactId = 2278
rxnConditionsId= 3, smi = [CH3:1]C=CC(=O)C
target = 1, prediction = 0.0773613695409, rank prediction = 1171
isPredictedFilled = False, isPredictedUnfilled = True
[CH3:1]C(C(=O)C)Br
rAtomId = 10696, atomId = 5815, opReactId = 2133
rxnConditionsId= 1, smi = [CH3:1]C(C(=O)C)Br
target = 1, prediction = 0.184635555852, rank prediction = 1298
isPredictedFilled = False, isPredictedUnfilled = True
CC(C(=O)[CH3:1])Br
rAtomId = 10702, atomId = 5823, opReactId = 2133
rxnConditionsId= 1, smi = CC(C(=O)[CH3:1])Br
target = 1, prediction = 0.234679925907, rank prediction = 1336
isPredictedFilled = False, isPredictedUnfilled = True
[CH3:1]C(C(=O)C)Br
rAtomId = 5713, atomId = 5815, opReactId = 2133
rxnConditionsId= 3, smi = [CH3:1]C(C(=O)C)Br
target = 1, prediction = 0.242762698591, rank prediction = 1345
isPredictedFilled = False, isPredictedUnfilled = True
[CH3:1]C[N+](C)(C)C
rAtomId = 17556, atomId = 10186, opReactId = 2641
rxnConditionsId= 3, smi = [CH3:1]C[N+](C)(C)C
target = 1, prediction = 0.254063037598, rank prediction = 1354
isPredictedFilled = False, isPredictedUnfilled = True
[CH3:1]c1ccncc1
rAtomId = 14656, atomId = 5578, opReactId = 2101
rxnConditionsId= 7, smi = [CH3:1]c1ccncc1
target = 1, prediction = 0.261771089355, rank prediction = 1364
isPredictedFilled = False, isPredictedUnfilled = True
CCC([CH3:1])(C)[N+](C)(C)C
rAtomId = 11639, atomId = 10513, opReactId = 2674
rxnConditionsId= 3, smi = CCC([CH3:1])(C)[N+](C)(C)C
target = 1, prediction = 0.289942668212, rank prediction = 1385
isPredictedFilled = False, isPredictedUnfilled = True
CC(C(=O)[CH3:1])Br
rAtomId = 5717, atomId = 5823, opReactId = 2133
rxnConditionsId= 3, smi = CC(C(=O)[CH3:1])Br
target = 1, prediction = 0.311409591602, rank prediction = 1395
isPredictedFilled = False, isPredictedUnfilled = True
[CH3:1]C(=O)CCCC(=O)C
rAtomId = 3725, atomId = 14249, opReactId = 3068
rxnConditionsId= 1, smi = [CH3:1]C(=O)CCCC(=O)C
target = 1, prediction = 0.337225907951, rank prediction = 1410
isPredictedFilled = False, isPredictedUnfilled = True
c1ccc2c(c1)C(=O)[NH:1]C2=O
rAtomId = 10730, atomId = 11097, opReactId = 2750
rxnConditionsId= 1, smi = c1ccc2c(c1)C(=O)[NH:1]C2=O
target = 1, prediction = 0.397608505738, rank prediction = 1442
isPredictedFilled = False, isPredictedUnfilled = True
c1ccnc(c1)[OH:1]
rAtomId = 17959, atomId = 14465, opReactId = 3098
rxnConditionsId= 1, smi = c1ccnc(c1)[OH:1]
target = 1, prediction = 0.436546486237, rank prediction = 1451
isPredictedFilled = False, isPredictedUnfilled = True
CC=CC(=O)[CH3:1]
rAtomId = 8182, atomId = 7041, opReactId = 2278
rxnConditionsId= 7, smi = CC=CC(=O)[CH3:1]
target = 1, prediction = 0.490883813288, rank prediction = 1465
isPredictedFilled = False, isPredictedUnfilled = True
CC(C(=O)NC(CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OC[CH:1]2c3ccccc3-c4c2cccc4
rAtomId = 7226, atomId = 15320, opReactId = 3168
rxnConditionsId= 3, smi = CC(C(=O)NC(CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OC[CH:1]2c3ccccc3-c4c2cccc4
target = 1, prediction = 0.493916743413, rank prediction = 1468
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 = 0.530031788267, rank prediction = 1484
isPredictedFilled = False, isPredictedUnfilled = True
CCNC(=O)[CH3:1]
rAtomId = 11098, atomId = 7893, opReactId = 2365
rxnConditionsId= 1, smi = CCNC(=O)[CH3:1]
target = 1, prediction = 0.54180284551, rank prediction = 1490
isPredictedFilled = False, isPredictedUnfilled = True
[CH3:1]C(=O)c1cccc(c1)Br
rAtomId = 15407, atomId = 7445, opReactId = 2305
rxnConditionsId= 3, smi = [CH3:1]C(=O)c1cccc(c1)Br
target = 1, prediction = 0.550133263606, rank prediction = 1492
isPredictedFilled = False, isPredictedUnfilled = True
c1ccc(cc1)CC(=CC(=O)[OH:1])O
rAtomId = 2444, atomId = 11423, opReactId = 2792
rxnConditionsId= 1, smi = c1ccc(cc1)CC(=CC(=O)[OH:1])O
target = 1, prediction = 0.582089775057, rank prediction = 1504
isPredictedFilled = False, isPredictedUnfilled = True
C[CH2:1]C(=O)NC
rAtomId = 16406, atomId = 9942, opReactId = 2593
rxnConditionsId= 1, smi = C[CH2:1]C(=O)NC
target = 1, prediction = 0.612004371815, rank prediction = 1512
isPredictedFilled = False, isPredictedUnfilled = True
CCNC(=O)[CH3:1]
rAtomId = 6224, atomId = 7893, opReactId = 2365
rxnConditionsId= 3, smi = CCNC(=O)[CH3:1]
target = 1, prediction = 0.634929626373, rank prediction = 1516
isPredictedFilled = False, isPredictedUnfilled = True
C[C:1](=O)c1cccc(c1)Br
rAtomId = 15406, atomId = 7446, opReactId = 2305
rxnConditionsId= 3, smi = C[C:1](=O)c1cccc(c1)Br
target = 1, prediction = 0.637001840503, rank prediction = 1518
isPredictedFilled = False, isPredictedUnfilled = True
CC(=O)[NH2:1]
rAtomId = 6865, atomId = 13669, opReactId = 2995
rxnConditionsId= 1, smi = CC(=O)[NH2:1]
target = 1, prediction = 0.663763631678, rank prediction = 1525
isPredictedFilled = False, isPredictedUnfilled = True
[CH3:1]C#N
rAtomId = 6435, atomId = 4502, opReactId = 1953
rxnConditionsId= 1, smi = [CH3:1]C#N
target = 1, prediction = 0.683590418111, rank prediction = 1528
isPredictedFilled = False, isPredictedUnfilled = True
CN(C)C(=O)CC[C:1](=O)c1ccccc1
rAtomId = 11048, atomId = 6839, opReactId = 2226
rxnConditionsId= 3, smi = CN(C)C(=O)CC[C:1](=O)c1ccccc1
target = 1, prediction = 0.686934850822, rank prediction = 1530
isPredictedFilled = False, isPredictedUnfilled = True
CC(=C)[OH:1]
rAtomId = 7695, atomId = 2015, opReactId = 1551
rxnConditionsId= 1, smi = CC(=C)[OH:1]
target = 1, prediction = 0.714981559722, rank prediction = 1535
isPredictedFilled = False, isPredictedUnfilled = True
CC=C[C:1](=O)C
rAtomId = 3601, atomId = 7039, opReactId = 2278
rxnConditionsId= 1, smi = CC=C[C:1](=O)C
target = 1, prediction = 0.716365898717, rank prediction = 1536
isPredictedFilled = False, isPredictedUnfilled = True
CCO[C:1](CCC(=O)N(C)C)(C(CC(=O)N(C)C)C(=O)OC)[O-]
rAtomId = 1126, atomId = 8366, opReactId = 2411
rxnConditionsId= 1, smi = CCO[C:1](CCC(=O)N(C)C)(C(CC(=O)N(C)C)C(=O)OC)[O-]
target = 1, prediction = 0.749999307776, rank prediction = 1543
isPredictedFilled = False, isPredictedUnfilled = True