SMILES
large_string | qed
float32 | SPS
float32 | MolWt
float32 | BalabanJ
float32 | TPSA
float32 | FractionCSP3
float32 | HeavyAtomCount
int32 | NumAromaticRings
int32 | NumHAcceptors
int32 | NumHDonors
int32 | NumRotatableBonds
int32 | RingCount
int32 | MolLogP
float32 | MolMR
float32 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCCCCCCC/C=C/CCCCCCC(O)C(=O)OCC
| 0.229419
| 12.652174
| 326.520996
| 3.260781
| 46.529999
| 0.85
| 23
| 0
| 3
| 1
| 16
| 0
| 5.5578
| 97.4748
|
CC(C)CC(=O)N1CCC[C@H]1C(=O)NCCCNC=O
| 0.495802
| 18.15
| 283.372009
| 2.372233
| 78.510002
| 0.785714
| 20
| 0
| 3
| 2
| 8
| 1
| 0.2758
| 75.8834
|
CC(=O)N[C@H]1[C@@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](O)[C@@H]1O
| 0.511388
| 32.142857
| 305.28299
| 2.842512
| 131.389999
| 0.75
| 21
| 0
| 8
| 3
| 4
| 1
| -1.936
| 66.678299
|
CN(CC(=O)NC1=CC=CC=C1Cl)C1=CC=C(CC(=O)O)C=C1[N+](=O)[O-]
| 0.566211
| 10.230769
| 377.783997
| 2.161601
| 112.779999
| 0.176471
| 26
| 2
| 5
| 2
| 7
| 2
| 2.9502
| 97.787903
|
CC1=NN(CC2=CC=CC=C2)C(C)=C1CNC(=O)CC1CC2CCC1C2
| 0.855223
| 24.153847
| 351.493988
| 1.34856
| 46.919998
| 0.545455
| 26
| 2
| 3
| 1
| 6
| 4
| 3.99074
| 102.646698
|
C[C@@H]1NC(=O)N([C@@H]2CCN[C@@H](C(F)(F)F)C2)C1=O
| 0.682829
| 33.777779
| 265.234985
| 2.097111
| 61.439999
| 0.8
| 18
| 0
| 3
| 2
| 1
| 2
| 0.6096
| 55.707401
|
N=C(N)C1=CC=C(COCC2=CC=CC=C2)C(Cl)=C1
| 0.64885
| 10.368421
| 274.751007
| 1.94716
| 59.099998
| 0.133333
| 19
| 2
| 2
| 2
| 5
| 2
| 3.34087
| 77.403099
|
CN(CC1=CC=C2OCCC2=C1)C1=CC=CC(C#N)=N1
| 0.855312
| 12.4
| 265.31601
| 1.782786
| 49.150002
| 0.25
| 20
| 2
| 4
| 0
| 3
| 3
| 2.52458
| 76.699997
|
CC(C)C[C@@H]1C[C@H]1NC(=O)C1=C(F)C=C(F)C=C1F
| 0.894338
| 21.578947
| 271.282013
| 2.021303
| 29.1
| 0.5
| 19
| 1
| 1
| 1
| 4
| 2
| 3.2683
| 65.132202
|
C=C/C(O)=C(/C)N=CC
| 0.34171
| 13.555555
| 125.170998
| 4.273066
| 32.59
| 0.285714
| 9
| 0
| 2
| 1
| 2
| 0
| 2.0526
| 39.691799
|
CCSC1=CC=CC=C1C(=O)NCC1CCN(C(=O)C2=CC=CN=C2)CC1
| 0.776047
| 14.777778
| 383.516998
| 1.484873
| 62.299999
| 0.380952
| 27
| 2
| 4
| 1
| 6
| 3
| 3.4758
| 108.037697
|
CC1=CC=CC=C1[C@@]1(F)CCN([C@@H]2CCN(C3CC3)C2=O)C1
| 0.85676
| 32.909092
| 302.393005
| 1.503896
| 23.549999
| 0.611111
| 22
| 1
| 2
| 0
| 3
| 4
| 2.62882
| 83.294998
|
C=CCS(=O)(=O)N1CCC[C@H]1C(N)=S
| 0.559382
| 23.571428
| 234.345993
| 2.86236
| 63.400002
| 0.625
| 14
| 0
| 3
| 1
| 4
| 1
| 0.2527
| 60.4972
|
O=C(C1=CC=C([N+](=O)[O-])C=C1)N1CCN(CC2=CC=C(Cl)C=C2Cl)CC1
| 0.583602
| 15.076923
| 394.257996
| 1.571349
| 66.690002
| 0.277778
| 26
| 2
| 4
| 0
| 4
| 3
| 3.8596
| 100.738899
|
CC(=O)NCC1CN([C@H]2CCC(=O)NC2=O)C1
| 0.610186
| 26.294117
| 239.274994
| 1.737854
| 78.510002
| 0.727273
| 17
| 0
| 4
| 2
| 3
| 2
| -1.1405
| 59.9184
|
Cl.O=C(Cl)CCC1=CN=CN1
| 0.742945
| 8.818182
| 195.048996
| 0.000001
| 45.75
| 0.333333
| 11
| 1
| 2
| 1
| 3
| 1
| 1.5295
| 45.016701
|
OCC1=NC(N[C@@H]2CC3CCC2CC3)=NC=C1Br
| 0.90087
| 30.444445
| 312.210999
| 1.724179
| 58.040001
| 0.692308
| 18
| 1
| 4
| 2
| 3
| 4
| 2.722
| 73.130501
|
CC1=C(Br)C(C2=CC=CC(=O)N2C)=NN1C1CC2(C1)CN(C(=O)OC(C)(C)C)C2
| 0.677925
| 18.482759
| 463.376007
| 1.456949
| 69.360001
| 0.571429
| 29
| 2
| 6
| 0
| 2
| 4
| 3.89172
| 113.851997
|
CC(C)C1=COC2=C1N=C(N)NC2=O
| 0.712644
| 11.357142
| 193.205994
| 2.853468
| 84.910004
| 0.333333
| 14
| 2
| 4
| 2
| 1
| 2
| 1.2217
| 53.1311
|
COCCC[C@H](CNC(=O)C1=CC=C(N(C)C)C(F)=C1)C1=CC=C(Cl)C=C1
| 0.639299
| 11.888889
| 392.902008
| 2.050908
| 41.57
| 0.380952
| 27
| 2
| 3
| 1
| 9
| 2
| 4.4853
| 108.363197
|
CCC1=CC(NC(=O)C2=CSC(C(C)=O)=C2)=NC(C)=N1
| 0.878429
| 10.35
| 289.359985
| 2.1803
| 71.949997
| 0.285714
| 20
| 2
| 5
| 1
| 4
| 2
| 2.86382
| 78.423698
|
COC[C@@H]1C[C@H](O)[C@@H](N(CC2CC2)C2COC2)C1
| 0.764975
| 37.166668
| 255.358002
| 1.608593
| 41.93
| 1
| 18
| 0
| 4
| 1
| 6
| 3
| 0.8831
| 68.431801
|
C=C(F)CN(C)C1=CC=C(C=CC(=O)O)C(C)=C1
| 0.815371
| 10.611111
| 249.285004
| 2.912832
| 40.540001
| 0.214286
| 18
| 1
| 2
| 1
| 5
| 1
| 3.01222
| 71.366798
|
CC(C)N1C(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)=NC2=C(C3=CN=CC=N3)C=CC=C21
| 0.265804
| 26.706896
| 818.997986
| 1.224117
| 203.809998
| 0.585366
| 58
| 3
| 12
| 3
| 8
| 7
| 4.7095
| 214.742905
|
C=CCN(C1=NN=C([C@H]2CCS(=O)(=O)C2)N1CC1=CC=CC=C1C)C1CC1
| 0.684587
| 21.296297
| 386.520996
| 1.749185
| 68.089996
| 0.5
| 27
| 2
| 6
| 0
| 7
| 4
| 2.69172
| 106.879799
|
COC(=O)[C@@H](CC(=O)N1CC(=O)N(C)C[C@H]1C(=O)O)NC(=O)OC(C)(C)C
| 0.583679
| 18.555555
| 387.389008
| 2.911003
| 142.550003
| 0.6875
| 27
| 0
| 7
| 2
| 5
| 1
| -0.8034
| 90.564499
|
CCOC(=O)CC1CC(=O)N2C1=CC1=CC=CC=C12
| 0.794222
| 17.736841
| 257.289001
| 1.974481
| 48.299999
| 0.333333
| 19
| 2
| 4
| 0
| 3
| 3
| 2.722
| 71.172501
|
O=C(CNC(=O)C[C@@H]1OCCC2=CC=CC=C21)NCCC1=CC=CC=C1
| 0.802456
| 15.769231
| 352.43399
| 1.382059
| 67.43
| 0.333333
| 26
| 2
| 3
| 2
| 7
| 3
| 2.1656
| 99.621399
|
COCC1=CC=C2C=C(C(=O)NC3C4CCN(CC4)C3(C)C)SC2=C1.Cl
| 0.849254
| 26.5
| 394.967987
| 0.000002
| 41.57
| 0.55
| 26
| 2
| 4
| 1
| 4
| 5
| 4.0721
| 109.416199
|
CC(C)CCC1=CC=CC=C1NC(=O)N[C@H](C)C(=O)NCCF
| 0.688287
| 11.869565
| 323.411987
| 2.580403
| 70.230003
| 0.529412
| 23
| 1
| 2
| 3
| 8
| 1
| 2.8709
| 90.202103
|
Cl.NC(=O)COC1=CC=C2CCC(N3CCCC3)C(CC3=CC=CC(Cl)=C3)C2=C1
| 0.733686
| 21.275862
| 435.394989
| 0.000002
| 55.560001
| 0.434783
| 29
| 2
| 3
| 1
| 6
| 4
| 4.3628
| 119.192398
|
CC1=CC(C(=O)OCC(=O)N2CCN([C@H](C)C3=CC=CC=C3)CC2)=C(C)N=N1
| 0.7379
| 15.892858
| 382.463989
| 1.486574
| 75.629997
| 0.428571
| 28
| 2
| 6
| 0
| 5
| 3
| 2.15564
| 104.7985
|
COC(=O)C1=C(CCN)N(CC2=NC=C(I)C=N2)N=N1
| 0.567809
| 10.55
| 388.169006
| 2.287163
| 108.809998
| 0.363636
| 20
| 2
| 8
| 1
| 5
| 2
| 0.0088
| 77.970901
|
CC1=CC2=CC3=C(C=C(C)S3)C=C2C1
| 0.598464
| 14.571428
| 200.306
| 2.31481
| 0
| 0.230769
| 14
| 2
| 1
| 0
| 0
| 3
| 4.16912
| 63.917
|
CCC(CC1CCC(C(=O)NC(C)(C)C)CC1)[Si](OC)(OC)OC
| 0.670564
| 23.791666
| 359.583008
| 2.566097
| 56.790001
| 0.944444
| 24
| 0
| 4
| 1
| 8
| 1
| 3.7559
| 98.7827
|
CC1=NNC(C)=C1CCNC(=O)C1CCS(=O)(=O)C1
| 0.821647
| 21.473684
| 285.368988
| 1.820121
| 91.919998
| 0.666667
| 19
| 1
| 4
| 2
| 4
| 2
| 0.11994
| 71.536201
|
C[C@H](NC(=O)OCC1=CC=CC(Cl)=C1)[C@@H]1CCOC1
| 0.923973
| 20
| 283.755005
| 1.746549
| 47.560001
| 0.5
| 19
| 1
| 3
| 1
| 4
| 2
| 2.9912
| 73.160698
|
C[C@@H]1CNC[C@@H]1C(=O)NC1(C2CC2)CCOCC1
| 0.785014
| 35.388889
| 252.358002
| 1.664531
| 50.360001
| 0.928571
| 18
| 0
| 3
| 2
| 3
| 3
| 0.9173
| 69.1744
|
COC1=CN=CC(C(=O)N[C@@H]2CN(C(=O)C3=CN(C)C=C3)C[C@@H]2O)=N1
| 0.768641
| 19.719999
| 345.359009
| 1.650717
| 109.580002
| 0.375
| 25
| 2
| 7
| 2
| 4
| 3
| -0.561
| 87.161499
|
CCO[C@@H]1CS(=O)(=O)C[C@@H]1N[C@H](C(F)F)C1CC1
| 0.784008
| 32.888889
| 283.339996
| 2.008348
| 55.400002
| 1
| 18
| 0
| 4
| 1
| 6
| 2
| 0.8218
| 63.5075
|
OCC1=CSC(C(O)(C2=CC=CC=C2)C2=CC=CC=C2)=C1
| 0.773061
| 11.523809
| 296.390991
| 2.199299
| 40.459999
| 0.111111
| 21
| 3
| 3
| 2
| 4
| 3
| 3.5246
| 85.226601
|
COC(=O)C(NC1=NC=NC2=CC=C(N)C=C12)C(C)C
| 0.652608
| 12.4
| 274.324005
| 2.415428
| 90.129997
| 0.357143
| 20
| 2
| 6
| 2
| 4
| 2
| 1.8215
| 78.215103
|
OC1=C(C(NC2=CC=C(F)C=N2)C2=CC(Cl)=CC(Cl)=C2)C=CC2=CC=CN=C12
| 0.43127
| 12.107142
| 414.266998
| 1.86802
| 58.040001
| 0.047619
| 28
| 4
| 4
| 2
| 4
| 4
| 5.9828
| 109.530502
|
COCCC1(NC(=O)C[C@H](C)C2=CC=CC(C(F)(F)F)=C2)CCNCC1
| 0.770572
| 18.346153
| 372.431
| 2.012307
| 50.360001
| 0.631579
| 26
| 1
| 3
| 2
| 7
| 2
| 3.4739
| 93.946404
|
CN(CC1=CC=C([N+](=O)[O-])C=C1)C1=NNC(=N)N=N1
| 0.598872
| 10.157895
| 261.244995
| 2.097013
| 124.690002
| 0.2
| 19
| 2
| 7
| 2
| 4
| 2
| 0.22377
| 65.235802
|
O=C(NCC1CCN(CC(O)C2=CC=CC=C2)CC1)C1CCOCC1
| 0.826754
| 21.799999
| 346.471008
| 1.347625
| 61.799999
| 0.65
| 25
| 1
| 4
| 2
| 6
| 3
| 1.9748
| 97.1185
|
COC1=CC=CC(N(CC(=O)NC2=CC=CC(C)=C2C)C(C)=O)=C1
| 0.916918
| 10.166667
| 326.395996
| 2.166145
| 58.639999
| 0.263158
| 24
| 2
| 3
| 1
| 5
| 2
| 3.30364
| 95.566704
|
O=C(CN1CCN(C2=CC=C(F)C=C2)CC1)NC1CCCC2=CC=CC=C21
| 0.901813
| 20.185184
| 367.467987
| 1.282162
| 35.580002
| 0.409091
| 27
| 2
| 3
| 1
| 4
| 4
| 3.1415
| 105.316704
|
CC1=CC2CC1C1C(=O)N(C3=CC=C(C4=CC(C(=O)OCC(=O)C5=CC=C(C)C(C)=C5)=C5C=C(Br)C(Cl)=C(C)C5=N4)C=C3)C(=O)C21
| 0.087816
| 21.608696
| 698.013
| 1.198081
| 93.639999
| 0.27027
| 46
| 4
| 6
| 0
| 6
| 7
| 7.98426
| 179.981995
|
CCCCC[C@@H](C)OCC(=O)CN1C(=O)C2=CC=CC=C2C1=O
| 0.518799
| 14.956522
| 317.38501
| 1.825471
| 63.68
| 0.5
| 23
| 1
| 4
| 0
| 9
| 2
| 2.8371
| 86.372002
|
N#CC1(C2=CC=C(Br)C=C2)CCCC(=O)C1
| 0.789962
| 25.125
| 278.148987
| 2.378748
| 40.860001
| 0.384615
| 16
| 1
| 2
| 0
| 1
| 2
| 3.35358
| 64.907997
|
C=C(C)CCCC[C@H](NCC)[C@H](O)[C@@]1(C)CCCCN1C(=O)OC(C)(C)C
| 0.450308
| 23
| 382.588989
| 2.881444
| 61.799999
| 0.863636
| 27
| 0
| 4
| 2
| 9
| 1
| 4.6416
| 111.949501
|
CC1=CC=C(S(=O)(=O)NC2=CC=CC3=NC=NC=C23)C=C1
| 0.806861
| 11.476191
| 299.355011
| 2.032738
| 71.949997
| 0.066667
| 21
| 3
| 4
| 1
| 3
| 3
| 2.73902
| 81.525497
|
COC1=CC=C(C2=CC=C([C@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)C5=CC=CS5)C[C@@H]34)C=C2)C=C1
| 0.555634
| 24
| 498.670013
| 1.400326
| 70.080002
| 0.384615
| 34
| 3
| 6
| 1
| 6
| 5
| 4.0371
| 134.850601
|
CC1=CC=C(NC(=O)CN2C(=O)N/C(=C/C3=C(C)N(C4=CC=CN=C4)C(C)=C3)C2=O)C=C1
| 0.480328
| 14.71875
| 429.480011
| 1.514243
| 96.330002
| 0.166667
| 32
| 3
| 5
| 2
| 5
| 4
| 3.32896
| 121.068398
|
CCC1=CC=C(OCCCOC2=CC=C(Cl)C=C2C=NNC(=O)C2=CC=CC=C2)C=C1
| 0.258607
| 10.774194
| 436.938995
| 1.487623
| 59.919998
| 0.2
| 31
| 3
| 4
| 1
| 10
| 3
| 5.5142
| 124.381203
|
COC1=NC=CC=C1C1=CC=C2C(=C1)CCN1C2=CC(OCC2COC3=NC=CC=C3O2)=NC1=O
| 0.438877
| 15.628572
| 470.484985
| 1.261226
| 97.589996
| 0.230769
| 35
| 4
| 9
| 0
| 5
| 6
| 3.1508
| 127.063004
|
CC(=O)NC1=CC=C(S(=O)(=O)N(C)CC2=CN(C)N=C2)C=C1
| 0.896228
| 11.636364
| 322.390015
| 2.160743
| 84.300003
| 0.285714
| 22
| 2
| 5
| 1
| 5
| 2
| 1.1992
| 82.606499
|
C[C@@H]1CC[C@](N[C@@H]2CC[C@H]2C2CC2)(C(=O)O)CN1C(=O)OC(C)(C)C
| 0.813009
| 35.84
| 352.475006
| 1.718841
| 78.870003
| 0.894737
| 25
| 0
| 4
| 2
| 4
| 3
| 3.0074
| 94.374496
|
O=S(=O)(NC1CCC(CO)CC1)[C@@H]1CCC12CNC2
| 0.690834
| 37.63158
| 288.412994
| 1.570138
| 78.43
| 1
| 19
| 0
| 4
| 3
| 4
| 3
| 0.2089
| 73.211998
|
C[C@@]1(C(=O)NC2=CC=C(OCC(F)F)C=C2)CCCCO1
| 0.907766
| 22.095238
| 299.316986
| 1.915551
| 47.560001
| 0.533333
| 21
| 1
| 3
| 1
| 5
| 2
| 3.2282
| 74.778702
|
CCOCC1=CC=CC=C1NC(=O)N1CC=C(C2=CC=CS2)CC1
| 0.862216
| 14.375
| 342.463989
| 1.621986
| 41.57
| 0.315789
| 24
| 2
| 3
| 1
| 5
| 3
| 4.6058
| 99.276703
|
C/C(=C/Cl)CN1C=C(C)C(N)=N1
| 0.765292
| 12.083333
| 185.658005
| 2.770821
| 43.84
| 0.375
| 12
| 1
| 3
| 1
| 2
| 1
| 1.91632
| 50.986401
|
COC1=CC=C(C2CC2)C(C2=C(O)C3C(C2=O)[C@@H]2CC[C@H]3O2)=C1
| 0.93086
| 35.086956
| 312.36499
| 1.651525
| 55.759998
| 0.526316
| 23
| 1
| 4
| 1
| 3
| 5
| 3.218
| 84.399803
|
NC1CC(CS(=O)(=O)CCC2=CC=CN=C2)C1
| 0.842299
| 24.294117
| 254.354996
| 1.814231
| 73.050003
| 0.583333
| 17
| 1
| 4
| 1
| 5
| 2
| 0.7762
| 67.294197
|
C#CC[C@@H]1CCCCN1C(=O)C1(OC)CNC1
| 0.720299
| 27.058823
| 236.315002
| 2.080123
| 41.57
| 0.769231
| 17
| 0
| 3
| 1
| 3
| 2
| 0.3792
| 65.411697
|
CC(C)C1=CC=C(NC(=O)COC2=CC=C(N(C)S(=O)(=O)C3=CC=CS3)C=C2)C=C1
| 0.545736
| 11.333333
| 444.578003
| 1.557638
| 75.709999
| 0.227273
| 30
| 3
| 5
| 1
| 8
| 3
| 4.7141
| 121.005501
|
Cl.O=C1NCCC2(C[C@H]3CC[C@@H](C2)N3)O1
| 0.659865
| 43.066666
| 232.710999
| 0.000001
| 50.360001
| 0.9
| 15
| 0
| 3
| 2
| 0
| 3
| 1.1913
| 58.259399
|
CCOC(=O)C1=C(N)N(C2=CC=C(C(=O)NC3=CC=CC=C3OCC)C=C2)N=C1
| 0.595473
| 10.413794
| 394.431
| 1.771715
| 108.470001
| 0.190476
| 29
| 3
| 7
| 2
| 7
| 3
| 3.2822
| 109.497101
|
CCN(CC(=O)N1C[C@H](C)OC(C)(C)C1)C1=CC=CC=C1F
| 0.857146
| 20.772728
| 308.397003
| 2.079635
| 32.779999
| 0.588235
| 22
| 1
| 3
| 0
| 4
| 2
| 2.6779
| 85.492996
|
C[C@]1(CNC(=O)[C@@H](CN)C2CCOCC2)CCC[C@H]1O
| 0.692051
| 33.049999
| 284.399994
| 1.855397
| 84.580002
| 0.933333
| 20
| 0
| 4
| 3
| 5
| 2
| 0.6552
| 77.061897
|
O[C@@H]1COC[C@H]1NC[C@H]1CCC[C@H](F)C1
| 0.736594
| 42
| 217.283997
| 1.67944
| 41.490002
| 1
| 15
| 0
| 3
| 2
| 3
| 2
| 0.864
| 55.470501
|
C=C(C)C(=O)O.C=C(C)C(=O)O.OC1=CC=CC=C1SC1=CC=CC=C1O
| 0.566398
| 8.962963
| 390.457001
| 0
| 115.059998
| 0.1
| 27
| 2
| 5
| 4
| 4
| 2
| 4.5432
| 105.236198
|
CCCCCC/C=C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)CC
| 0.016868
| 14.580646
| 1,363.86499
| 5.256522
| 236.949997
| 0.891892
| 93
| 0
| 15
| 3
| 70
| 0
| 20.959499
| 376.610413
|
C=CC1CCC(C2CCC(C3=CC=C(OCCC)C(F)=C3F)CC2)OC1
| 0.575684
| 29.346153
| 364.476013
| 1.57832
| 18.459999
| 0.636364
| 26
| 1
| 2
| 0
| 6
| 3
| 6.0086
| 99.503998
|
COC1=NC2=C(C=C1F)C(=O)C(CNC(C1=CC=NC(CC3CC3)=C1)[C@H]1CCCN(C3=CC=C(C)N=C3)C1)=CN2
| 0.311585
| 18.174999
| 542.658997
| 1.284314
| 96.029999
| 0.419355
| 40
| 4
| 7
| 2
| 9
| 6
| 4.86922
| 153.030396
|
CC1(C)CNCCN(CC2=NC=CN2)C1
| 0.756758
| 22.533333
| 208.309006
| 1.959957
| 43.950001
| 0.727273
| 15
| 1
| 3
| 2
| 2
| 2
| 0.8411
| 60.5154
|
CC1=CC=C(C(=O)N2CCN(CC(=O)NNC(=O)C3=CC=CC([N+](=O)[O-])=C3)CC2)O1
| 0.541806
| 14.233334
| 415.406006
| 1.425272
| 138.029999
| 0.315789
| 30
| 2
| 7
| 2
| 5
| 3
| 0.71522
| 104.493797
|
C[C@H]1CCC[C@](CO)(NS(=O)(=O)CC2(C)COC2)C1
| 0.788373
| 34.789474
| 291.412994
| 2.038803
| 75.629997
| 1
| 19
| 0
| 4
| 2
| 5
| 2
| 0.8835
| 73.297302
|
CC1=NC([C@H](C)NS(=O)(=O)CCC(F)(F)CN)=NN1
| 0.659135
| 14.578947
| 297.330994
| 2.596834
| 113.760002
| 0.777778
| 19
| 1
| 5
| 3
| 7
| 1
| 0.07762
| 65.0756
|
CC1=CC=C2C(=C1)C(C)(C)C(=O)N2CC(=O)NC1=CC=C(N2CCOCC2)N=C1
| 0.86244
| 17.965517
| 394.475006
| 1.441648
| 74.769997
| 0.409091
| 29
| 2
| 5
| 1
| 4
| 4
| 2.48952
| 112.456703
|
[C-]1=CC=C[C-]=C1C1=NC=C(C2=C(C3=CC(C4=CC=CC=C4C4=CC=C(C5=[C-]C=CC=C5)N=C4)=CC(C4=CC=CC=C4C4=CC=C(C5=[C-]C=CC=C5)N=C4)=C3)C=CC=C2C2=CC(C3=CC=CC=C3C3=CC=C(C4=[C-]C=CC=C4)N=C3)=CC(C3=CC=CC=C3C3=CC=C(C4=[C-]C=CC=C4)N=C3)=C2)C=N1.[Ir+3].[Ir+3]
| 0.089736
| 10.923077
| 1,679.995972
| 0.000004
| 77.339996
| 0
| 104
| 17
| 6
| 0
| 16
| 17
| 23.52474
| 413.20401
|
O=C(CCOCC(F)F)OC1=CC=C([C@@H]2CCOC2)C=C1
| 0.441122
| 18.142857
| 300.300995
| 1.730118
| 44.759998
| 0.533333
| 21
| 1
| 4
| 0
| 7
| 2
| 2.7677
| 71.694
|
CC1=CC=C(C(C)C)C(OC[C@@H](O)CN2C(N3CCCCC3)=NC3=C2C(=O)N(C)C(=O)N3C)=C1
| 0.570678
| 15.323529
| 469.585999
| 1.685152
| 94.519997
| 0.56
| 34
| 3
| 9
| 1
| 7
| 4
| 2.29572
| 133.048798
|
NC1=CN=CC=C1NC(=O)C1CCCC1
| 0.773042
| 16.533333
| 205.261002
| 2.019464
| 68.010002
| 0.454545
| 15
| 1
| 3
| 2
| 2
| 2
| 1.7925
| 59.237099
|
C=CCOC1=CC=C(C2=CC=C3C(F)=C(CCC4=CC=C(Cl)C(F)=C4)C=CC3=C2)N=C1
| 0.286606
| 10.935484
| 435.901001
| 1.54272
| 22.120001
| 0.115385
| 31
| 4
| 2
| 0
| 7
| 4
| 7.1834
| 121.647003
|
COCOC1=CC=C(C2=[C-]C=C(I)C(=O)N2CC(F)F)C(Cl)=C1.[Y]
| 0.316252
| 10.583333
| 543.523987
| 0.000003
| 40.459999
| 0.266667
| 24
| 2
| 4
| 0
| 6
| 2
| 3.81879
| 91.209
|
COC1=CC=CC=C1OC1=C(OC)N=C(C2=CC=CC(OCC(=O)O)=C2)N=C1NS(=O)(=O)C1=CC=C(C)C=N1
| 0.277588
| 10.948718
| 552.565002
| 1.837278
| 159.059998
| 0.153846
| 39
| 4
| 10
| 2
| 11
| 4
| 3.92072
| 140.001297
|
CC1=CC(Cl)=NC(CN(C)C[C@@]2(O)C[C@@H]2C(F)(F)F)=C1
| 0.869026
| 26.1
| 308.730988
| 1.951268
| 36.360001
| 0.615385
| 20
| 1
| 3
| 1
| 4
| 2
| 2.78852
| 69.429802
|
CCCCN(CC)CC1=CC=CC(CN=C2C=CNC(C3=NNN=N3)=N2)=C1
| 0.60539
| 12.037037
| 366.472992
| 1.693011
| 98.739998
| 0.421053
| 27
| 3
| 6
| 2
| 9
| 3
| 2.3127
| 103.3274
|
CNC(=O)CN1CCC(NS(=O)(=O)C2=CC=C(OC)C(NC(C)=O)=C2)CC1
| 0.601654
| 15.962963
| 398.484985
| 2.044641
| 116.839996
| 0.529412
| 27
| 1
| 6
| 3
| 7
| 2
| 0.1423
| 101.147903
|
O=C(CC1=CSC(C2=CC=C(C(F)(F)F)C=C2)=N1)N1CCN(C2=CN=CC=N2)CC1
| 0.630279
| 14.766666
| 433.459015
| 1.342661
| 62.220001
| 0.3
| 30
| 3
| 6
| 0
| 4
| 4
| 3.5102
| 107.081001
|
O=C(NC1CCOC12CCN(C1=CN=C3C(SC4=CC=CN=C4C(F)(F)F)=NN(C4CCCCO4)C3=N1)CC2)OCC1=CC=CC=C1
| 0.245903
| 21.297873
| 669.72998
| 1.083718
| 116.519997
| 0.46875
| 47
| 4
| 11
| 1
| 7
| 7
| 6.1447
| 165.822693
|
[Ag+].[CH2-]CC
| 0.360382
| 4.5
| 150.957001
| 0
| 0
| 0.666667
| 4
| 0
| 0
| 0
| 0
| 0
| 1.22799
| 15.648
|
CCCN1N=C(CCC(=O)NCC2=CC=CC=C2)C2=C1CCOC2
| 0.850337
| 13.541667
| 327.428009
| 1.566892
| 56.150002
| 0.473684
| 24
| 2
| 4
| 1
| 7
| 3
| 2.6148
| 92.487701
|
CC1CCCC(N(C)C(=NC2=CC=CC=C2)NN)C1
| 0.371871
| 24.052631
| 260.38501
| 2.100674
| 53.650002
| 0.533333
| 19
| 1
| 2
| 2
| 2
| 2
| 2.6479
| 80.043098
|
CCCOC1=CC=NC(N[C@@H]2C=CS(=O)(=O)C2)=N1
| 0.858099
| 20.833334
| 269.325989
| 1.996392
| 81.18
| 0.454545
| 18
| 1
| 6
| 1
| 5
| 2
| 0.988
| 68.155502
|
NC1=NC=NC2=C1N=CC2[C@H]1N[C@@H](CSCC2=CC=CC=C2)[C@H](O)[C@@H]1O
| 0.615613
| 29.846153
| 371.466003
| 1.410708
| 116.650002
| 0.388889
| 26
| 2
| 8
| 4
| 5
| 4
| 0.8539
| 102.666702
|
COC1=CC(Cl)=NC(NC(=O)C2=CC(Br)=CC(Br)=C2)=N1
| 0.763477
| 10.2
| 421.476013
| 2.247879
| 64.110001
| 0.083333
| 20
| 2
| 4
| 1
| 3
| 2
| 3.9159
| 83.389198
|
CC(C)(C)[C@H]1CCCC[C@@H]1CNC(=O)NCC1=NC=C2COCCC2=N1
| 0.864416
| 23.192308
| 360.502014
| 1.465851
| 76.139999
| 0.75
| 26
| 1
| 4
| 2
| 4
| 3
| 3.201
| 100.533401
|
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