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large_stringlengths 1
1.01k
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float32 0
0.95
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float32 3.02
2.31k
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float32 -0
22.2
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float32 0
1.87k
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| HeavyAtomCount
int32 1
184
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int32 0
70
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int32 0
126
| NumHDonors
int32 0
80
| NumRotatableBonds
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139
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float32 -70.07
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1.06k
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|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CC(C)C1=C(C2CCC(F)(F)CC2)N=C(NC2=NC=C(C3=CC=CS3)C=C2C(=O)O)S1
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| 4
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|
CC(C)(C)OC(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[C@@]2(N[C@H]1CC[C@](C)(O)C1)C(=O)O
| 0.594692
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| 1.684466
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| 5
| 4
| 4
| 3
| 2.4162
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|
CCS(=O)(=O)NCCCN1[C@@H]2CC[C@H]1[C@H](NC(=O)C[C@@H](C)COC)C2
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| 27.559999
| 375.535004
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| 25
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| 5
| 2
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CN1N=NC2=C1C1=CC=CC=C1N(C(=O)CCC(=O)NCCS)CC1=CC=CC=C12.CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)C([C@@H](C)C(=O)NCCSSC[C@H](NC(=O)C(CCCNC(=O)CCS)CC(=O)CC[C@H](NC(=O)C3=CC=C(NCC4=CN=C5N=C(N)NC(=O)C5=N4)C=C3)C(=O)O)C(=O)O)O2)O[C@]2(O[C@@](C)(C3CC[C@@](C)([C@@H]4O[C@@H]([C@@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)C[C@H]2C)[C@@H]1C
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[CH2-]CC(/C=C\CCC)OC(C)(C)C.[I-].[Mg+2]
| 0.305586
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CN1C=NC(CNCC[C@]2(O)C[C@H]3CC[C@H]2C3)=C1
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CC1=CC=C(OC[C@H](O)CN2CCN(CC3=NC=CN3C(F)F)CC2)C(C)=C1
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| 6
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| 8
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C1=CC=C(C2=CC=CC(C3=CC=CC=C3)=C2N2C3=CC4=C(C=C3B3C5=CC=CC=C5N(C5=CC=CC=C5)C5=C6C(=CC2=C35)OC2=CC=CC=C26)B2C3=CC=CC=C3OC3=C2C(=CC2=C3C3=CC=CC=C3[Se]2)S4)C=C1
| 0.163899
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|
C1=NN=C(O[C@@H]2CCN[C@H]3CC[C@@H]32)C2=C1CNCC2
| 0.817073
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| 1.558273
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| 0.714286
| 19
| 1
| 5
| 2
| 2
| 4
| 0.6416
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CCCCCCCCCC/C(C(=O)OCC)=C(/CCCCCCCCCC)C(=O)OCC
| 0.093844
| 11.875
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| 0.857143
| 32
| 0
| 4
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| 22
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|
CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](N3C=C(CCC4=CC=C(OC5=CC=CC(C6=CC=C(N7CCC8=CC=CC(C(=O)NC9=NC%10=CC=CC=C%10S9)=C8C7)N=C6C(=O)O)=C5C)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1
| 0.070867
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| 0.719766
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| 9
| 15
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| 16
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CC(C)(C)OC(=O)N1CCC(NC2=CC=C(C#N)C3=C2C2=C(C[C@@H](C(F)(F)F)CC2)N3)C1
| 0.667627
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| 1.588959
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| 0.565217
| 32
| 2
| 4
| 2
| 2
| 4
| 5.12808
| 114.418404
|
O=S1CCC(Br)C1
| 0.509738
| 41.857143
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| 7
| 0
| 1
| 0
| 0
| 1
| 0.9023
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|
NCC1=C/C=C\C=C/C=C\1
| 0.576741
| 31.1
| 133.194
| 2.728828
| 26.02
| 0.111111
| 10
| 0
| 1
| 1
| 1
| 1
| 1.5537
| 44.5574
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CC1(CN)CCN(C(=O)C2=CC3=C(CCNC3)S2)C1
| 0.855185
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| 279.408997
| 1.757444
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| 19
| 1
| 4
| 2
| 2
| 3
| 1.2047
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|
COc1cc(N2CCC(N3CCN(C(=O)/C(C#N)=C\CCc4cn(CCOCCOCCOCCOCCOCCOC(=O)NCCOc5cc(-c6scnc6C)ccc5CNC(=O)C5CC(O)CN5C(=O)C(NC(C)=O)C(C)(C)C)nn4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
| 0.009652
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| 6
| 27
| 6
| 40
| 9
| 7.11
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CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)CC
| 0.016868
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| 15
| 3
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[2H]C1=C([2H])C([2H])=C2C(C3=C4C([2H])=C([2H])C([2H])=C([2H])C4=C(C4=CC=CC5=CC=C(C6=C7OC8=CC=C9C=CC=CC9=C8C7=CC=C6)C=C45)C4=C([2H])C([2H])=C([2H])C([2H])=C34)=C([2H])C([2H])=C([2H])C2=C1[2H].[2H]C1=C([2H])C([2H])=C2C(C3=CC=CC4=CC=CC(C5=C6OC7=CC=C8C=CC=CC8=C7C6=CC=C5)=C34)=C3C([2H])=C([2H])C([2H])=C([2H])C3=C(C3=CC=C4C=CC=CC4=C3)C2=C1[2H].[2H]C1=C([2H])C([2H])=C2C(C3=CC=CC4=CC=CC(C5=C6OC7=CC=C8C=CC=CC8=C7C6=CC=C5)=C34)=C3C([2H])=C([2H])C([2H])=C([2H])C3=C(C3=CC=CC4=CC=CC=C34)C2=C1[2H]
| 0.135244
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| 33
| 3
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| 9
| 33
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|
CC1=C(C(=O)O)C(C2=CC=CC(N3CCN(C4=CC=C(N5CCO[P@]5(=O)C5=CC=C(N[C@H](CCN6CCC(C(=O)O)CC6)CSC6=CC=CC=C6)C([N+](=O)[O-])=C5)C=C4)CC3)=C2)=C(C2=CC=C(Cl)C=C2)N1C(C)C
| 0.032098
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| 0.88029
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| 0.345455
| 73
| 6
| 12
| 3
| 18
| 9
| 11.41252
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|
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCC(=O)NCCCCCCCCNC(=O)CCC(=O)N3CCN(c4ccc(Nc5ncc6c(C)c(C(C)=O)c(=O)n(C7CCCC7)c6n5)nc4)CC3)c2)cs1)C1CCCCC1
| 0.023748
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| 0.60731
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| 0.5625
| 87
| 5
| 18
| 5
| 28
| 9
| 7.66102
| 333.511505
|
CC(C)[C@@]1(C(=O)N2C[C@@H](C)[C@H]2C(=O)O)CCNC1
| 0.771591
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| 2.179743
| 69.639999
| 0.846154
| 18
| 0
| 3
| 2
| 3
| 2
| 0.5536
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|
CC1=C(B2OC(C)(C)C(C)(C)O2)C(C)=C(C(=O)NCCSCCCO)S1
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| 18.346153
| 399.386993
| 2.027186
| 67.790001
| 0.722222
| 26
| 1
| 6
| 2
| 8
| 2
| 2.50954
| 110.870003
|
COC1=CC(F)=C(F)C=C1C1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1.COC1=CC=C(C2=CC=C3OCOC3=C2)C=C1C1CCN(C2CCC3CCC(C3)C2)CC1.COC1=CC=C(CC(C)=O)C=C1C1CCN(C2CC[C@H]3CC[C@H](C2)C3)CC1.COC1=CC=C(Cl)C=C1C1(F)CCN(C2C3CCCCC2CCCC3)CC1.COC1=CC=C(F)C=C1C1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1
| 0.076478
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| 1,821.947021
| 0
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| 0.672566
| 131
| 6
| 13
| 0
| 18
| 22
| 26.1159
| 516.698975
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C1=CC=C(C2=NC(C3=CC=CC=C3)=NC(C3=CC=C(N4C5=CC=CC=C5C5=C6SC7=CC=CC=C7C6=CC=C54)N=C3)=N2)C=C1.C1=CC=C(C2=NC(C3=CC=CC=C3)=NC(C3=CC=C(N4C5=CC=CC=C5C5=CC6=C(C=C54)SC4=CC=CC=C46)N=C3)=N2)C=C1.C1=CC=C(C2=NC(C3=CC=CC=C3)=NC(C3=CN=C(N4C5=CC=CC=C5C5=CC6=C(C=C54)SC4=CC=CC=C46)N=C3)=N2)C=C1
| 0.112725
| 11.636364
| 1,746.099976
| 0
| 182.360001
| 0
| 132
| 27
| 19
| 0
| 12
| 27
| 28.5928
| 541.268982
|
COCCOC1=CC(C(=O)N[C@@H](CO)C2=CC=CC(Cl)=C2F)=CC=N1
| 0.699072
| 11.84
| 368.791992
| 2.115141
| 80.68
| 0.294118
| 25
| 2
| 5
| 2
| 8
| 2
| 2.3627
| 90.310997
|
CN=C1C=C(CN2C[C@@H](O)C[C@H]2C)C=C(OC)N1
| 0.822569
| 25.666666
| 251.330002
| 2.183587
| 60.849998
| 0.615385
| 18
| 1
| 4
| 2
| 3
| 2
| 0.5089
| 69.327499
|
O=C(CCCC1C[C@H]2CC[C@@H](C1)C2CCCC1=CC=CC=C1)C1=CC=C2C=CN(C3=CC=CC=C3)C2=C1
| 0.203635
| 22.918919
| 489.703003
| 0.999492
| 22
| 0.4
| 37
| 4
| 2
| 0
| 10
| 6
| 9.0588
| 153.264496
|
Nc1ncc(-c2ccc(S(=O)(=O)N(CCCC(=O)NCCOCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C3CC3)cc2)cc1-c1ccc2c(c1)CCNC2=O
| 0.044743
| 16.718309
| 995.125
| 0.653457
| 266.98999
| 0.42
| 71
| 4
| 15
| 5
| 26
| 8
| 2.9129
| 259.59549
|
COCC#CCC(=O)[C@H](N)[C@H]1CCCO1
| 0.669981
| 21.866667
| 211.261002
| 2.297626
| 61.549999
| 0.727273
| 15
| 0
| 4
| 1
| 4
| 1
| 0.1017
| 56.225399
|
CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)C2=CC(NCCCC(=O)O)=NC(C3=CC=CC=C3)=N2)CC1
| 0.256223
| 13.682927
| 570.603027
| 1.780412
| 191.360001
| 0.444444
| 41
| 2
| 9
| 4
| 13
| 3
| 1.6842
| 146.126495
|
CC1=CC(C)=C(C(=O)OC2=CC=C3C=C(C(N)=O)C(=O)OC3=C2)C(C)=C1
| 0.44405
| 10.730769
| 351.358002
| 1.968671
| 99.599998
| 0.15
| 26
| 3
| 5
| 1
| 3
| 3
| 3.03636
| 96.613403
|
CCNC(=NCC(C)(O)C1=CC=CC=C1)NCCOC1=CC=C2OCOC2=C1.I
| 0.218087
| 14.517241
| 513.375977
| 0.000003
| 84.339996
| 0.380952
| 29
| 2
| 5
| 3
| 8
| 3
| 2.8749
| 123.4692
|
COC[C@@H]1CN(C(=O)[C@H](N)C2=CC=CC=C2)[C@](C2=NC=C(C3=CC=C(C4=CC=C(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)N5)C=C4)C=C3)N2)(C(C)(C)C)C1
| 0.0997
| 20.35
| 815.031982
| 1.075179
| 171.559998
| 0.425532
| 60
| 5
| 8
| 4
| 12
| 7
| 7.6142
| 231.095505
|
COC1=CC=C(C2=CC=C3C(N4CCOC[C@@H]4C)=NC(N4CCCC[C@@H]4C)=NC3=N2)C=C1CO.ClC1=CC=C(C2(C3=CC=C(C4=CCN=C4)C=C3)CCNCC2)C=C1.ClC1=CC=CC(NC2=NC3=CC=CC=C3C3=CN=CC=C23)=C1.O=C(CC1=CC=CC(CC2=NC=C(Br)C(CCCC3=CCC=N3)=N2)=C1)N1CCCC1.O=C=O
| 0.067682
| 16.823009
| 1,617.635986
| 0
| 238.630005
| 0.322222
| 113
| 11
| 19
| 3
| 18
| 17
| 17.546301
| 455.05719
|
CC(C)(C)OC(=O)N1CCOC[C@@H]1CC(=O)N1CCN(C(C)(C)CO)CC1
| 0.775197
| 22.666666
| 385.505005
| 1.906565
| 82.550003
| 0.894737
| 27
| 0
| 6
| 1
| 4
| 2
| 0.9275
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|
CCOC[C@@H](N)C(=O)NCC[C@@H]1CCCOCC1
| 0.703817
| 22.222221
| 258.362
| 2.09671
| 73.580002
| 0.923077
| 18
| 0
| 4
| 2
| 7
| 1
| 0.6732
| 70.255096
|
C.CC(C)(C)C1=CC=C(S(=O)(=O)NC2=CC(F)=C(Cl)C=C2C(=O)NN)C=C1.CC12COC(C3CCCOC3)(OC1)OC2.CN1C(C2=CC(Cl)=C(F)C=C2NS(=O)(=O)C2=CC=C(C(C)(C)C)C=C2)=NN=C1C1CCCOC1
| 0.058104
| 21.697369
| 1,137.209961
| 0
| 224.320007
| 0.490566
| 76
| 5
| 14
| 4
| 10
| 10
| 10.234
| 288.133606
|
OC1=CC=C(F)C=C1C1=NC(C2=CC=C(F)C(F)=C2)=NO1
| 0.784674
| 10.809524
| 292.216003
| 2.031658
| 59.150002
| 0
| 21
| 3
| 4
| 1
| 2
| 3
| 3.5265
| 66.708801
|
CC(C)(C)OC(=O)N1CCN(CCCO)CC1.CC1=CC=C(S(=O)(=O)Cl)C=C1.CCCCN1CCN(C(=O)OC(C)(C)C)CC1
| 0.389602
| 16.577778
| 677.348999
| 0
| 119.93
| 0.75
| 45
| 1
| 9
| 1
| 7
| 3
| 5.18322
| 179.322601
|
NC(=O)C1=CC=CC=C1C1=CC2=C(C(NC3=CC=C(N4CCOCC4)C=C3)=N1)C(=O)NC=N2
| 0.433693
| 13.757576
| 442.479004
| 1.560974
| 126.230003
| 0.166667
| 33
| 4
| 7
| 3
| 5
| 5
| 2.6642
| 126.869301
|
O=C(CN1C=CC=C(NS(=O)(=O)CC2=CC=CC=C2)C1=O)NC(CO)CC1CCCN(C(=NC(=O)OCC2=CC=CC=C2)NC(=O)OCC2=CC=CC=C2)C1
| 0.107469
| 15.036364
| 772.880981
| 1.192803
| 197.729996
| 0.307692
| 55
| 4
| 10
| 4
| 14
| 5
| 3.9886
| 205.145706
|
CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCCCCCCC(=O)N3CCN(CC4(C)CCC(C5=CC=C(Cl)C=C5)=C(CN5CCN(C6=CC=C(C(=O)NS(=O)(=O)C7=CC=C(N[C@H](CCN8CCCCC8CO)CSC8=CC=CC=C8)C([N+](=O)[O-])=C7)C=C6)CC5)C4)CC3)C(C)(C)C)C=C2)SC=N1
| 0.009674
| 20.74312
| 1,568.529053
| 0.602817
| 266.470001
| 0.53012
| 109
| 6
| 19
| 6
| 33
| 11
| 12.70282
| 435.602112
|
Br.[Sc]
| 0.444688
| 0
| 125.867996
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0.5754
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CCNCCC1=CN(C[C@H]2C[C@@H]3OCC[C@@H]3O2)C=N1
| 0.779072
| 29.842106
| 265.356995
| 1.47488
| 48.310001
| 0.785714
| 19
| 1
| 5
| 1
| 6
| 3
| 0.9815
| 72.109703
|
COC1=CN=CC(N(CC(=O)O)CC(F)(F)F)=N1
| 0.853446
| 11.111111
| 265.19101
| 2.964504
| 75.550003
| 0.444444
| 18
| 1
| 5
| 1
| 5
| 1
| 0.9385
| 54.487801
|
NC[C@H]1CCC[C@H]1C(=O)N1CCN(C2=CC=C(C(N)=O)C=C2)CC1
| 0.854249
| 24.208334
| 330.432007
| 1.570243
| 92.660004
| 0.555556
| 24
| 1
| 4
| 2
| 4
| 3
| 0.8091
| 93.638298
|
CN(C)C1=CC=C(C(=O)NC2=CC=C(C3=CC=CC=C3S(N)(=O)=O)C=C2)C(OC2=CC=CC(C(=N)N)=C2)=C1.CNC1=CC=C(C(=O)NC2=CC=C(C3=CC=CC=C3S(N)(=O)=O)C=C2)C(OC2=CC=CC(C(=N)N)=C2)=C1.N=C(N)C1=CC=CC(OC2=CC(Cl)=CC=C2C(=O)NC2=CC=C(C3=CC=CC=C3S(N)(=O)=O)C=C2)=C1
| 0.020891
| 11.018018
| 1,566.214966
| 0
| 460.350006
| 0.037037
| 111
| 12
| 17
| 13
| 23
| 12
| 13.75011
| 434.419189
|
CS(=O)(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OS(C)(=O)=O
| 0.576149
| 36.777779
| 302.325989
| 2.02981
| 105.199997
| 1
| 18
| 0
| 8
| 0
| 4
| 2
| -1.5264
| 58.913601
|
CCOC1=CC(/C=C2/SC(=O)N(CC3=CC=CC(Br)=C3)C2=O)=CC=C1OCC(=O)NC1=CC=C(C)C(C)=C1
| 0.276771
| 14.210526
| 595.515015
| 1.43769
| 84.940002
| 0.206897
| 38
| 3
| 6
| 1
| 9
| 4
| 6.71864
| 153.307693
|
CC1=CC=C(C2(C(=O)N3CCC([C@@H](C)N4CCN(C)CC4)CC3)CC2)C=C1
| 0.81648
| 25.370371
| 369.553009
| 1.335779
| 26.790001
| 0.695652
| 27
| 1
| 3
| 0
| 4
| 4
| 2.90112
| 109.927002
|
CCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cccc(C(=O)C#CC4CCN(C5CN(C(=O)C[C@H](NNC(C(=O)N6CC(O)CC6C(=O)NCc6ccc(-c7cncs7)cc6)C(C)(C)C)c6ccccc6)C5)CC4)c2)n(C)c(=O)n3C)c1
| 0.020396
| 17.45977
| 1,219.500977
| 0.717914
| 238.770004
| 0.384615
| 87
| 7
| 17
| 5
| 21
| 10
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| 333.319885
|
CNC(=O)C[C@@H]1NC(=O)C2=CSC(=N2)C2=CC=C(C3=NC(NC(=O)OCCCN4CCOCC4)=CS3)N=C2C2=CSC(=N2)C2=CSC(=N2)[C@H]([C@@H](O)C2=CC=CC=C2)NC(=O)CNC(=O)C2=C(COC)SC(=N2)[C@H](C(C)C)CC(=O)C2=C(C)SC1=N2
| 0.058963
| 17.611765
| 1,266.571045
| 1.003099
| 303.959991
| 0.375
| 85
| 8
| 24
| 6
| 13
| 10
| 8.46832
| 325.229797
|
C=CCCCCCCCCCCCCCCCCCCC(CCCC)CCCCCCCCCCCCCCCCCCC=C
| 0.046656
| 11.511111
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| 45
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| 41
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| 209.621002
|
O=C(NC[C@@H](O)C1=CC2=CC=CC=C2S1)NC(CF)CF
| 0.767165
| 12.571428
| 314.356995
| 1.88963
| 61.360001
| 0.357143
| 21
| 2
| 3
| 3
| 6
| 2
| 2.5415
| 79.057198
|
CCC1(C)CC2(OC3=CC=C(C(C)(C)C)C=C3O2)C(C)C(C)(CC)N1OC(C)=O.CCC1(C)CC2(OCC(COCC(COC(C)=O)OC(C)=O)O2)C(C)C(C)(CC)N1OC(C)=O.CCC1(COC(=O)CC(C)=O)COC2(CC(C)(CC)N(OC(=O)CC(C)=O)C(C)(CC)C2C)OC1
| 0.055951
| 34.867348
| 1,388.781982
| 0
| 266.269989
| 0.810811
| 98
| 1
| 24
| 0
| 23
| 7
| 12.1404
| 363.265015
|
C[C@H](NC(=O)[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12)C1CN(C(=O)C2=CSC(C(C)(C)C)=N2)C1
| 0.838237
| 34.714287
| 403.548004
| 1.119076
| 71.529999
| 0.761905
| 28
| 1
| 5
| 1
| 4
| 5
| 2.4407
| 106.1772
|
CCCC1S/C(=N\N=C\C2=CC=CO2)N(CC2=CC=CC3=CC=CC=C23)C1=O
| 0.435486
| 18.75
| 391.496002
| 1.632521
| 58.169998
| 0.227273
| 28
| 3
| 5
| 0
| 6
| 4
| 5.067
| 114.522003
|
CC[C@H](CO)N([11CH3])C1=NC(NCC2=CC=CC=C2)=C2N=CN(C(C)C)C2=N1.CN1C=NC2=C(NCC34CC5CC(CC(C5)C3)C4)N=C(F)N=C21.CN1C=NC2=C(NCC3=CC=CC=C3)N=C([18F])N=C21.CN1C=NC2=C(NCC3=CC=CN=C3)N=C(F)N=C21.[11CH3]N1CCC(N2C=NC3=C(NCC4=CC=CC=C4)N=C(F)N=C32)C1.[18F]C1=NC(NCC2=CC=CC=C2)=C2NC=NC2=N1
| 0.020568
| 16.853846
| 1,765.043701
| 0
| 384.23999
| 0.351648
| 130
| 17
| 33
| 8
| 24
| 22
| 14.5393
| 487.868713
|
COC1=CC=C(C2=CC(C3=CC(C)=C(C)C(OC)=C3)=NN2C(C)=O)C=C1OCCCCCCOC1=CC=C(C2=NC3=CC=CC=C3S2)C=C1.COC1=CC=C(C2=CC(C3=CC(C)=C(C)C(OC)=C3)=NN2C(C)=O)C=C1OCCCCCOC1=CC=C(C2=NC3=CC=CC=C3S2)C=C1
| 0.044567
| 11.113402
| 1,337.675049
| 0
| 169.399994
| 0.265823
| 97
| 12
| 18
| 0
| 27
| 12
| 19.222179
| 388.365997
|
CC1=CC(/C=C(/C#N)C(=O)NC2=NNC(C(N)=O)=C2)=C(C)N1C[C@@H]1CCCO1
| 0.514852
| 16.75
| 382.424011
| 1.782462
| 138.820007
| 0.368421
| 28
| 2
| 6
| 3
| 6
| 3
| 1.65162
| 102.205299
|
O=C(CCC1=NC=C(CCC=NOCC2=CC=C(C(F)(F)F)C=C2)C=N1)NCC1CCOCC1
| 0.388207
| 14.911765
| 478.515015
| 1.282185
| 85.699997
| 0.5
| 34
| 2
| 6
| 1
| 11
| 3
| 4.106
| 119.951698
|
COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C1=C(C)SC=N1
| 0.77654
| 23.166666
| 270.309998
| 2.232504
| 79.730003
| 0.545455
| 18
| 1
| 6
| 1
| 2
| 2
| 0.19992
| 64.3153
|
CCC(C1=CC=CC=C1)C1NC(=O)CNC(=O)C(CO)NC(=O)C(C(O)C2CN=C(N)N2C2OC(CO)C(O)C(O)C2O)NC(=O)C(C(O)C2CN=C(N)N2)NC(=O)C(CC2=CC=C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C=C2)NC1=O
| 0.06589
| 37.27174
| 1,309.303955
| 1.116403
| 596
| 0.636364
| 92
| 2
| 31
| 23
| 18
| 8
| -13.221
| 307.707886
|
CC(C)CCC1=CC=C(NC(=O)NC[C@H]2C[C@H](O)C2)C=C1
| 0.753334
| 20.952381
| 290.407013
| 1.703169
| 61.360001
| 0.588235
| 21
| 1
| 2
| 3
| 6
| 2
| 3.1676
| 85.353203
|
CCN1CCN(C(=O)NC(C(=O)N[C@]2(NC=O)C(=O)N3C(C(=O)[O-])=C(CSC4=NN=CS4)CS[C@H]32)C2=CC=C(O)C=C2)C(=O)C1=O.[Na+]
| 0.042726
| 21.25532
| 712.723999
| 0.000005
| 234.369995
| 0.346154
| 47
| 2
| 14
| 4
| 11
| 5
| -5.041
| 159.177902
|
CCCCCCCCCCCCC(=O)OC(CCC)CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCC(=O)OC(CCC)CCCCCCCCCCCCCC(=O)[O-].[Zn+2]
| 0.033406
| 11.887324
| 1,057.008057
| -0.000001
| 132.860001
| 0.935484
| 71
| 0
| 8
| 0
| 56
| 0
| 17.658501
| 292.553986
|
CCCCCCC(C)(C)C1=CC(O)=C2C(=C1)OC(C)(C)[C@@H]1CC=C(C(=O)CC(C)(C)CC(=O)O)C[C@@H]21
| 0.30552
| 21.138889
| 498.70401
| 1.882059
| 83.830002
| 0.677419
| 36
| 1
| 4
| 2
| 11
| 3
| 7.6913
| 143.804596
|
CCC1=CN(CC(=O)NC[C@@H]2CCCO2)N=C1
| 0.821492
| 19.470589
| 237.302994
| 1.722581
| 56.150002
| 0.666667
| 17
| 1
| 4
| 1
| 5
| 2
| 0.7407
| 63.588699
|
NC1CC(O)(C(=O)N[C@@H]2CCC23CCCC3)C1
| 0.661874
| 42.941177
| 238.330994
| 1.586964
| 75.349998
| 0.923077
| 17
| 0
| 3
| 3
| 2
| 3
| 0.6776
| 64.224899
|
CC(=CC(=O)NC1CN(C(=O)CCC(=O)NCCOCCOCCNN[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)CCC2CCC(C(=O)NC(CCC(N)=O)C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O)c1ccc(C(F)(F)P(=O)(O)O)cc1
| 0.011669
| 18.990292
| 1,467.641968
| 0.811893
| 382.690002
| 0.472222
| 103
| 5
| 17
| 11
| 33
| 8
| 4.75932
| 379.276215
|
C[C@@H]1CNC[C@@]1(C)C(=O)N1CC(F)(F)C1
| 0.702688
| 38.933334
| 218.246994
| 2.026957
| 32.34
| 0.9
| 15
| 0
| 2
| 1
| 1
| 2
| 0.7095
| 51.667702
|
CN1C(C2=CC=CN=C2)=NN(CCNC(=O)COC2=CC=C3C=CC=CC3=C2)C1=O
| 0.509637
| 10.833333
| 403.441986
| 1.306805
| 91.040001
| 0.181818
| 30
| 4
| 7
| 1
| 7
| 4
| 1.9922
| 113.151703
|
COC1=CC=CC(C2/C(=C(/O)C3=CC=C4OCCC4=C3)C(=O)C(=O)N2C2=CC=C(C)C=C2)=C1
| 0.36483
| 18.848484
| 441.483002
| 1.70683
| 76.07
| 0.185185
| 33
| 3
| 5
| 1
| 4
| 5
| 4.56482
| 124.596802
|
CN=C(NCCCCN1CCCCC1C)NCC1=CC=C(C)S1
| 0.455469
| 19.782608
| 336.549011
| 1.563811
| 39.66
| 0.722222
| 23
| 1
| 3
| 2
| 7
| 2
| 3.37612
| 101.377403
|
OC12[C@@H]3[C@H]4[C@@H]5[C@@H]6[C@H]7[C@H]8[C@@H]([C@H]9[C@@H]%10[C@@H]%11[C@@H]([C@@H]3[C@H]5C%11(Br)C6(Br)[C@@H]%108)[C@H]91)C2(Br)[C@@H]47
| 0.494497
| 104.5
| 513.067017
| 1.480888
| 20.23
| 1
| 24
| 0
| 1
| 1
| 0
| 12
| 3.1274
| 95.763802
|
C[C@@H](CCC1=CC=CC=C1)NC(=O)CN1C(CO)=NC2=CC=CC=C21
| 0.696423
| 12.24
| 337.423004
| 1.605052
| 67.150002
| 0.3
| 25
| 3
| 4
| 2
| 7
| 3
| 2.6661
| 98.023499
|
C.CC(C)(C)OC(=O)NCNC1=NC(N)=C2NC=NC2=N1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC1=NC(N)=C2NC=NC2=N1.CCOC(=O)CN1C=NC2=C(N)N=C(NCNC(=O)OC(C)(C)C)N=C21.CCOC(=O)CN1C=NC2=C(NC)N=C(NCNC(=O)OC(C)(C)C)N=C21.NCN.NCNC1=NC(N)=C2NC=NC2=N1
| 0.023502
| 10.948276
| 1,632.828003
| 0
| 722.289978
| 0.515152
| 116
| 10
| 44
| 18
| 18
| 10
| 4.89742
| 430.67749
|
O=C(NC1=CC=CC(N2C=CN=N2)=C1)N1CCC[C@H]1C(F)F
| 0.947498
| 17.954546
| 307.303986
| 1.729907
| 63.049999
| 0.357143
| 22
| 2
| 4
| 1
| 3
| 3
| 2.5287
| 76.109703
|
CCS(=O)(=O)[C@](Br)(I)[C@H](O)C1=CC=CC([N+](=O)[O-])=C1
| 0.312945
| 16.631578
| 464.075012
| 3.235984
| 97.510002
| 0.4
| 19
| 1
| 5
| 1
| 5
| 1
| 2.5466
| 83.195
|
O=C1CCC(N2Cc3cccc(NC(CC(=O)N4CCC(C#CC(=O)c5ccc(NC(=O)[C@@H]6NC7(CCCCC7)[C@@]7(C(=O)Nc8cc(Cl)ccc87)[C@H]6c6cccc(Cl)c6F)cc5)CC4)c4ccc(F)cc4)c3C2=O)C(=O)N1
| 0.039413
| 22.935064
| 1,081.016968
| 0.744987
| 186.119995
| 0.338983
| 77
| 5
| 9
| 5
| 10
| 11
| 8.9879
| 285.000488
|
C[C@H](CC(N)=O)C(=O)N(C)C1CCN(C(=O)C2=NC=CN=C2N)CC1
| 0.745222
| 16.32
| 348.407013
| 1.926007
| 135.509995
| 0.5625
| 25
| 1
| 6
| 2
| 5
| 2
| -0.3667
| 91.115303
|
O=C(O)CCCCSC[C@@H]1[C@H](CCOC2CCCCC2)[C@@H]2CC[C@H]1O2
| 0.542457
| 32.32
| 370.554993
| 1.334738
| 55.759998
| 0.95
| 25
| 0
| 4
| 1
| 11
| 3
| 4.5075
| 101.128799
|
CC(N)=O.N#CN.N#CN
| 0.274526
| 3.9
| 143.149994
| -0
| 142.710007
| 0.25
| 10
| 0
| 5
| 3
| 0
| 0
| -1.65604
| 34.4692
|
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CC2C(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)COCCOCCOCCNC(=O)C2CCCCN2Cc2cc(Cl)c(OCc3cccc(-c4ccc5c(c4)OCCO5)c3C)cc2OCc2cccc(C#N)c2)C(C)(C)C)cc1
| 0.024567
| 17.353535
| 1,387.107056
| 0.659936
| 258.230011
| 0.415584
| 99
| 7
| 17
| 5
| 32
| 10
| 10.59972
| 377.21759
|
CC(C)C1=CC=CC(C2=NC3=C4C=CC=CC4=NN3C(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)=C2)=N1
| 0.180488
| 26.596775
| 867.041992
| 1.059297
| 203.289993
| 0.533333
| 62
| 4
| 12
| 3
| 9
| 9
| 5.4572
| 229.297897
|
CC1=CC(NC(=O)CN(C)C(=O)C2=CC(C3=CC=CO3)=NC3=C2C(C)=NN3C)=NO1
| 0.538778
| 11.066667
| 408.417999
| 1.649974
| 119.290001
| 0.25
| 30
| 4
| 8
| 1
| 5
| 4
| 2.54384
| 107.778198
|
O=C(O)CN1N=C(C(F)(F)F)C2=C1C(F)(F)[C@H]1C[C@@H]21
| 0.845929
| 27
| 282.167999
| 2.194136
| 55.119999
| 0.6
| 19
| 1
| 3
| 1
| 2
| 3
| 2.1954
| 49.6068
|
C1CCC2=NCCCN2CC1.CC(C)C1=NN(C2=CC=C(F)C=C2)C2=NC(C(=O)NS(=O)(=O)N(C)C)=CC(N3CCC(N4CCOCC4)CC3)=C12.CC(C)C1=NN(C2=CC=C(F)C=C2)C2=NC(C(=O)O)=CC(N3CCC(N4CCOCC4)CC3)=C12.CCN(CC)CC.CN(C)S(N)(=O)=O.O=C(N1C=CN=C1)N1C=CN=C1
| 0.081485
| 17
| 1,580.990967
| 0
| 331.570007
| 0.552632
| 111
| 8
| 26
| 3
| 16
| 14
| 8.5626
| 425.972504
|
CCCCCCCCCCCCCC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCC
| 0.034913
| 15.046512
| 632.90802
| 4.5431
| 107.919998
| 0.911765
| 43
| 0
| 6
| 2
| 31
| 0
| 7.828
| 177.792404
|
CC(C)(C)C1=CC=C(S(=O)(=O)NC2=CC=C3CCN(C(=O)C4=CC=CO4)CC3=C2)C=C1
| 0.646797
| 14.225806
| 438.549011
| 1.525056
| 79.620003
| 0.291667
| 31
| 3
| 4
| 1
| 4
| 4
| 4.5764
| 119.544998
|
CCN1CC[C@H]2CC[C@@H](C1)N2C1=CC=C(C)N=N1
| 0.796924
| 28.444445
| 246.358002
| 1.84902
| 32.259998
| 0.714286
| 18
| 1
| 4
| 0
| 2
| 3
| 1.84802
| 72.789001
|
CC[C@H](NC1=C([N+](=O)[O-])C(C)=NN1C)C(=O)NC1=NC2=CC=CC=C2N1CC
| 0.476571
| 12.142858
| 385.428009
| 1.86875
| 119.910004
| 0.388889
| 28
| 3
| 8
| 2
| 7
| 3
| 2.83552
| 106.337799
|
CN(CCC1=CC=CC=C1)C(=O)[C@H]1CC=CC[C@@H]1C1=NC2=CC=CC=C2S1
| 0.584092
| 19.296297
| 376.524994
| 1.492021
| 33.200001
| 0.304348
| 27
| 3
| 3
| 0
| 5
| 4
| 5.0472
| 112.008003
|
O=C1CCC(=O)N(CCCCN2CCN(CC3=CC=C(Cl)C=C3Cl)CC2)C2=CC=CC=C12
| 0.535833
| 18
| 474.432007
| 1.216433
| 43.860001
| 0.44
| 32
| 2
| 4
| 0
| 7
| 4
| 4.9009
| 129.772507
|
C[C@@H]1OCCO[C@H]1C(=O)N(C)[C@@H](C)CCO
| 0.740752
| 27.5
| 231.292007
| 2.541156
| 59
| 0.909091
| 16
| 0
| 4
| 1
| 4
| 1
| 0.0196
| 59.088799
|
CN=C(N)NCCC[C@H](NC(=O)[C@H](CCC(C)=O)NC(=O)[C@@H]1CCC(=O)N1C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)=O)C(=O)N[C@@H](CCC(C)=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(C)=O)C(C)C
| 0.016517
| 15.594828
| 1,643.97998
| 1.514504
| 561.77002
| 0.61039
| 116
| 3
| 21
| 17
| 51
| 4
| -1.9958
| 430.356598
|
C[C@]1(C(F)F)C[C@@H]1NC(=O)[C@H]1CC[C@@H](CN)O1
| 0.767568
| 40.64706
| 248.272995
| 1.798905
| 64.349998
| 0.909091
| 17
| 0
| 3
| 2
| 4
| 2
| 0.6526
| 57.608101
|
CCC(C)(C)NC(=O)CN1CCC(O)(COC)CC1
| 0.749392
| 20.263159
| 272.389008
| 2.348794
| 61.799999
| 0.928571
| 19
| 0
| 4
| 2
| 6
| 1
| 0.7645
| 75.012497
|
CC1CC=CC2=C(C1)C(C1=CC=CC=C1)C1=C2C=CC2=C1C1=C(SC3=CC=CC=C13)C1C[N+]21C1=CC=CC(C2=NC3C=CC=CC3C3=C2C2=CC=CC=C2C2=CC=CC=C32)=C1
| 0.095889
| 25
| 800.062988
| 1.015789
| 12.36
| 0.155172
| 61
| 8
| 2
| 0
| 3
| 14
| 14.8964
| 257.410004
|
C1=CC=C2C(CO[C@H]3CCCC[C@@H]3C3=COC=C3)=CC=CC2=C1
| 0.618821
| 21.565218
| 306.404999
| 1.524459
| 22.370001
| 0.333333
| 23
| 3
| 2
| 0
| 4
| 4
| 5.6758
| 92.442001
|
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