path: root/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv

STRUCTURE_SMILES,TD50_Mouse_mmol
ClC1=CC2=C(C=C1Cl)OC3=C(C=C(C(=C3)Cl)Cl)O2,0.000000485
ClC1=C(Cl)C(Cl)=CC2=C1OC3=C(C=C(Cl)C(Cl)=C3Cl)O2,0.00000366
CC(C)(O)CC[C@@H](O)[C@@H](C)[C@H]2CC[C@@]1(O)C/3=C/C(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]\3CC[C@@]12C,0.000077
OC2=CC=C(C=C2)/C(CC)=C(CC)/C1=CC=C(O)C=C1,0.000146
N/C1=N/C(=O)N(/C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O,0.000317
CC1=C2C=CC=CC2=C(C3=CC=C4C(=C13)C=CC=C4)C,0.000328
ClCCN(C1=CC=C(C=C1)CCCC(=O)O)CCCl,0.000437
OC([C@H](CC1=CC=C(N(CCCl)CCCl)C=C1)N)=O,0.000491
BrC2=C(C=C(Br)C(Br)=C2)C1=C(Br)C=C(Br)C(Br)=C1,0.000529
N(NC)C.[H]Cl.[H]Cl,0.000857
O=C(O[C@@H]5CC([C@@](CC5)(C)[C@]([H])3CC4)=CC[C@@]3([H])[C@@]2([H])[C@@]4(C)[C@]([C@H](C)CCCC(C)C)([H])CC2)CC1=CC=C(N(CCCl)CCCl)C=C1,0.000955
[C@@H]1(NC(N(N=O)C)=O)[C@H]([C@H](O)[C@H](O[C@@H]1O)CO)O,0.00103
S=P(N1CC1)(N1CC1)N1CC1,0.00118
NC(=O)OC=C,0.00142
ClCOCCl,0.00158
ClCCN(CCCl)C1=CC=C(CC(OC3=CC=C(C4=C3)[C@]2([H])[C@](CC4)([H])[C@@](CC[C@@H]5OC(CC6=CC=C(N(CCCl)CCCl)C=C6)=O)([H])[C@]5(C)CC2)=O)C=C1,0.00184
CC(C)CC(=O)O[C@H]1C[C@]2(COC(C)=O)[C@@]4(C)[C@H](OC(C)=O)[C@@H](O)[C@@H](O[C@@H]2/C=C1/C)[C@]34CO3,0.00189
ClC54C(=O)C1(Cl)C2(Cl)C5(Cl)C3(Cl)C4(Cl)C1(Cl)C2(Cl)C3(Cl)Cl,0.002
ClC(C1=CC=CC=C1)(Cl)Cl,0.00203
CNNCC1(=CC=C(C=C1)C(=O)NC(C)C).[H]Cl,0.00216
[S-]C(N(CC)CC)=S.[S-]C(N(CC)CC)=S.[S-]C(N(CC)CC)=S.[S-]C(N(CC)CC)=S.[Se+4],0.00222
Cl[C@@]1(C(C)2C)C(Cl)(Cl)C(Cl)([C@](Cl)(C2=C)C1Cl)Cl,0.00234
Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45,0.00239
CN(N=O)C,0.00255
ClC53C1(Cl)C4(Cl)C2(Cl)C1(Cl)C(Cl)(Cl)C5(Cl)C2(Cl)C3(Cl)C4(Cl)Cl,0.00266
CC/C(=C/CC)[N+](=O)[O-],0.00268
O.O.O.O.[Co+2].O.O.O.[O-]S([O-])(=O)=O,0.00269
O=C1C2=C(C=C3C(=C2OC4=CC=CC(=C14)O)C5C(O3)OC=C5)OC,0.0028
ClC1/C=C\C2C1C3(Cl)C(/Cl)=C(/Cl)C2(Cl)C3(Cl)Cl,0.00324
ClC2(C(Cl)3Cl)C(Cl)=C(Cl)C3(Cl)C1CC(Cl)C(Cl)C12,0.00334
ClC(C(Cl)(Cl)C43Cl)(C(Cl)=C4Cl)C1C3C2C=CC1C2,0.00348
O=NN1CCCCCC1,0.00412
Brc1c(c(Br)c(Br)c(Br)c1Br)c2c(Br)cc(Br)c(Br)c2Br,0.00418
OCCNN,0.00522
O=C(N)C1=C(N=CN1)/N=N/N(C)C,0.0053
[H][C@]12C3=CCN1CC[C@H]2OC(/C(CC([C@@](CO)(O)C(OC3)=O)=C)=C\C)=O,0.00564
C[Hg]Cl,0.00578
O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)[N+](=O)[O-],0.00584
ClCC(Cl)CCl,0.00593
ClC#CCl,0.00605
O[C@]1(C(C)2C)[C@]2([H])[C@@](C=C(CO)C4)([H])[C@]([C@@](C=C3C)([H])[C@@]4(O)C3=O)(O)[C@H](C)[C@H]1O,0.00606
O=[N+](C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[O-],0.00607
NC1=CC=C(C=C1)C2=CC=C(C=C2)F,0.00609
O=C(N(CCO)N=O)N,0.00615
O=NN1CCCC1,0.00678
O=NN(CCCC)CCCC,0.00689
CC/C(C2=CC=CC=C2)=C(C1=CC=CC=C1)/C(C=C3)=CC=C3OCCN(C)C.OC(C(CC(O)=O)(O)CC(O)=O)=O,0.00779
O=C(C(C)(OC1=CC=C(C=C1)C2=CC=C(C=C2)Cl)C)OC,0.00824
O=C(C4=CC(OC)=C(OC)C(OC)=C4)O[C@@H]1C[C@@]3([H])[C@@](C[C@](N5C3)([H])C2=C(CC5)C(C=C6)=C(C=C6OC)N2)([H])[C@H]([C@](OC)=O)[C@H]1OC,0.00825
C1CN1,0.00875
O=C(C[C@@H]([C@@](O)=O)CC(O)=O)O[C@H]([C@@H](C)CCCC)[C@@H](C[C@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@H](O)[C@@H](N)C)OC(C[C@@H]([C@@](O)=O)CC(O)=O)=O,0.00941
O=NN1CCCCC1,0.0114
BrC(CCl)CBr,0.0115
CN(C(=O)N)N=O,0.0119
ClC/C=C/CCl,0.0122
NC1=CC=C(C=C1)C2=CC=CC=C2,0.0124
C1=CC(=CC=C1COCCl)COCCl,0.0132
C1=CC2=CC=CC3=CC=C4C(=C23)C1=C5C(=C4)C=CC=C5,0.0138
N=C(N(N=O)C)N[N+](=O)[O-],0.0138
C(C(COCCl)OCCl)OCCl,0.0145
CCCCC/C=N/N(C=O)C,0.0149
CC(C/C=N/N(C=O)C)C,0.0157
ClCCN(C(COC2=CC=CC=C2)C)CC1=CC=CC=C1.Cl,0.0158
O=C(O[C@H](C)C2)C1=C2C(Cl)=CC(C(N[C@@H](CC3=CC=CC=C3)[C@@](O)=O)=O)=C1O,0.0159
O=C1CCO1,0.0172
N=C(N(CC)N=O)N[N+]([O-])=O,0.0176
CN(N)C=O,0.0185
N(C)[N+].S(=O)(=O)([O-])O,0.0189
ClCCN[P]1(=O)OCCCN1CCCl,0.0194
S=P(SCN1C(=O)SC(=N1)OC)(OC)OC,0.02
C1=C2C=CC3=CC=CC=C3C2=CC4=CC=C5C(=C14)C=CC=C5,0.0211
[K+].C1(=CC=C2C(=N1)N(C=C(C2=O)C([O-])=O)C)/C=C/C3=CC=C(O3)[N+]([O-])=O,0.0212
ClC1(C(C2=CC=C(C=C2)OC(C(=O)O)(C)C)C1)Cl,0.0214
ClCCN(CCCl)[P]1(=O)NCCCO1,0.0228
O=C1C(=CNC(=O)N1)F,0.0228
Cl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl,0.0228
NC3=CC1=C(C=C3)OC2=C1C=CC=C2,0.0231
CCCC/C=N/N(C=O)C,0.0241
O=NN1CCN(N=O)CC1,0.025
CC=NN(C)C=O,0.0251
CC(=O)N(O)C1=CC2=C(C=C1)C3=CC=CC=C3C2,0.026
CC(=O)NC1=NN=C(S1)C2=CC=C(O2)[N+]([O-])=O,0.0265
N1C2=C(N3C=1/C(=C\C=C/3)C)N=C(C=C2)N,0.0272
C(COCCl)OCCl,0.0291
O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,0.0317
N(N)(CC)C=O,0.0318
[O-][N+](C(N=C3)=C(SC1=NC=NC2=C1NC=N2)N3C)=O,0.0322
O=C1C23C4C5C6(C(=O)C7=C(O)C(C)=CC(=C7C(C6=C(C2C5O)O)=O)O)C(C4O)C(=C3C(=O)C8=C1C(O)=C(C)C=C8O)O,0.0324
[O-][N+](C1=CC=C(C2=CSC(NC(C(F)(F)F)=O)=N2)O1)=O,0.0325
ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C,0.0334
C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,0.034
O[C@@H]([C@@H](O)[C@H](O)CBr)[C@@H](O)CBr,0.0357
ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl,0.0361
NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1,0.0373
ClC1=CC(C2=CC(Cl)=C(N)C=C2)=CC=C1N.Cl.Cl,0.0377
O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,0.0391
O=[O+1][O-1],0.0392
ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,0.0393
BrCCBr,0.0397
C1=COC=C1,0.04
O=C1C(C2=C(C(O)=C3C)C(O)=C(NC(\C(C)=C/C=C/[C@@H]5C)=O)C(/C=N/N4CCN(C)CC4)=C2O)=C3O[C@@](C)1O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]5O,0.0408
O=C2C(CO)NC(=O)CC(NC(=O)C(CO)NC(=O)C(NC(=O)C1C(Cl)C(Cl)CN12)CC)c3ccccc3,0.0412
CCCCCNN.[H]Cl,0.0423
[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NNC=O,0.0425
O=[Mo](=O)=O,0.0426
NC(=O)Cc2c([O-])on[n+]2Cc1ccccc1,0.0437
NNC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1,0.0449
NC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1,0.045
CC1=CC(=C(C=C1C)N)C,0.0453
O=C1C=CC(=O)C=C1,0.0469
O[C@H]([C@H](O)CBr)[C@H](O)[C@H](O)CBr,0.0484
N1C2=C(C3=C1C=CC=C3)C(=NC(=C2)N)C.CC(=O)O,0.049
O=C(N(C)C)Cl,0.0499
ClC1C(C(C(Cl)C(C1Cl)Cl)Cl)Cl,0.0509
O=C1[C@H]3[C@H](C3)[C@@]([C@]4([H])[C@@]([C@@]5([H])[C@]([C@@](CC5)(OC(C)=O)[C@@](C)=O)(C)CC4)([H])C=C2Cl)(C)C2=C1,0.0525
C1(N=C(SC=1)NN)C2=CC=C(C=C2)N,0.0548
OS(=O)(=O)O.NN,0.0583
O=NN(C)C1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O,0.059
NC1=CC=C(OC2=CC=C(N)C=C2)C=C1N,0.0618
C1(=CC=CC=C1)CCNN.S(O)(O)(=O)=O,0.0623
CN(C)N,0.0659
CC=CCl,0.066
CCNN.[H]Cl,0.0679
O=C(C1=CC=CC=C1)NN,0.0704
S(CC)(=O)(=O)C1C2=C(C(=CC=1)S(N)(=O)=O)C=CC=C2,0.0705
N#[N+]C1=CC=CC=C1.O=S([O-])(O)=O,0.0712
NNC1=NC(=CS1)C2=CC=C(O2)[N+]([O-])=O,0.0725
NC(N3C)=NC2=C3C(C)=CC1=NC=CC=C12,0.073
C1(C2=CC=C(C=C2)N)=CC=C(C=C1)N.[H]Cl.[H]Cl,0.0766
C1(C(=CC=C(C=1)C)N)C.[H]Cl,0.0787
ClCCOCCCl,0.0818
[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NC=O,0.0824
NN(C=O)CCC,0.0861
[NH3+]C2=C(C)C=C(C3=N2)C1=C(N3)C=CC=C1.O=C([O-])C,0.0863
OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,0.0864
N12C3=C(C=CC(=N3)N)N=C1C=CC=C2,0.0869
C2C(=O)NC(=O)CN2CC(C)N1CC(=O)NC(=O)C1,0.0883
OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl,0.0888
OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,0.0901
NN,0.0914
NC1=C5C(C=C(S(=O)([O-])=O)C(/N=N/C6=CC=CC=C6)=C5O)=CC(S(=O)([O-])=O)=C1/N=N/C2=CC=C(C3=CC=C(/N=N/C4=C(N)C=C(N)C=C4)C=C3)C=C2.[Na+].[Na+],0.0916
C=C(Cl)C=C,0.0923
Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl,0.0956
ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,0.0959
Cl.CCCCNN,0.0971
CC(C)N(C(=O)SCC(\Cl)=C\Cl)C(C)C,0.0988
NC1=NC(C3=C(N=CC=C3)C=C2)=C2N1C,0.0989
C1(C2=CC(=C(N)C=C2)C)(=CC(=C(N)C=C1)C).[H]Cl.[H]Cl,0.1
COC1=C(O)C=CC(=C1)C=NNC(=O)C2=CC=NC=C2,0.101
O=NN(C)C1=NC=NC2=C1N=CN2,0.101
Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl,0.106
NC1=CC=C(C2=CC=C(N)C=C2)C=C1,0.108
O(C)c1cc(CC=C)ccc1OC,0.108
C1=C(C=CC=C1OCC2CO2)OCC3CO3,0.109
CN1C2=C(C3=NC(=CN=C3C=C2)C)N=C1N,0.114
C1(C2=CC=CC=C2)(C(NC(=NC1=O)[O-])=O)CC.[Na+],0.117
CC(=S)N,0.117
[O-][N+](C3=CC=C(O3)C1=CN=C2N1C=CC=C2)=O,0.118
C=CC#N,0.119
C(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N.[H]Cl.[H]Cl,0.119
C2(=O)C(C1=CC=CC=C1)(CC)C(=O)NCN2,0.12
ClC1=NC(SCC(NCCO)=O)=NC(NC2=CC=CC(C)=C2C)=C1,0.122
OC1=CC(=CC2=C1C(=O)O[C@H](CCCC(=O)CCC/C=C\2)C)O,0.123
OC(=O)C(C)(C)CCCOc1ccc(OCCCC(C)(C)C(O)=O)c(c1)c2ccccc2,0.125
ClC1=CC=C2C(=C1)C(=NC(O)C(=O)N2)C3=CC=CC=C3,0.125
N1(=C2C(=CC(=C1)C3=CC=CC=C3)N(C(=N2)N)C).[H]Cl,0.127
N=C(N)NCCC[C@H](NC([C@@H](NC([C@@H](NC(C)=O)CC(C)C)=O)CC(C)C)=O)C=O,0.131
CC(=O)NN,0.133
CC(C=O)Cl,0.139
N(C1=CC=CC=C1)NC2=CC=CC=C2,0.141
C1(=CC(=CC(=C1N)C)C)C.[H]Cl,0.144
C1(=C(C=CC(=C1)Cl)N)C.[H]Cl,0.145
C(=C/C=O)\[O-].[Na+],0.15
N1C2=C(C3=C1C=CC=C3)C(=NC(=C2C)N)C.CC(=O)O,0.15
C1(=CC=C(C=C1)SC2=CC=C(C=C2)N)N,0.153
O=[N+](C1=CC=C(O1)/C=N/NC(=O)N)[O-],0.155
CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N).[H]Cl,0.156
C(C1=CC=C(C=C1)N)(C2=CC=C(C=C2)N)=C3C=CC(C=C3)=N.[H]Cl,0.159
CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],0.161
CNN,0.164
C\C(C)=C/Cl,0.165
N(N)(CCCC)C=O,0.166
NC1=CC=C(C=C1)OC2=CC=C(C=C2)N,0.168
S=C(N(CCO)CCO)[S-].[K+],0.172
C=CF,0.176
N(NCC=C)CC=C.[H]Cl.[H]Cl,0.183
O=P(OCC(CBr)Br)(OCC(CBr)Br)OCC(CBr)Br,0.183
S=C(N(CC)CC)SCC(=C)Cl,0.189
NC(=O)OCC,0.19
CC(CC1=CC2=C(C=C1)OCO2)S(=O)CCCCCCCC,0.192
ClC1(=C(C=CC(=C1)CC2=CC(=C(C=C2)N)Cl)N).[H]Cl.[H]Cl,0.196
O=C(C1=CC=NC=C1)NN,0.198
O=C(OC)C1=CCCN(C)C1.[H]Cl,0.206
N=C(C2=CC=C(N(C)C)C=C2)C1=CC=C(N(C)C)C=C1.[H]Cl,0.206
C1=COC2=C1C=CC=C2,0.212
N(NCCCC)CCCC.Cl.Cl,0.213
ClC(Cl)(Cl)Cl,0.218
NC1=C(C=CC(=C1)N)C,0.219
[Cl-].C/[N+](C)=C1\C=C/C(C=C1)=C(\c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C,0.222
ClC(C(Cl)Cl)Cl,0.228
ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,0.229
S=C1NCCN1,0.23
O=[N+](C1=CC=C2C3=C1C=CC=C3CC2)[O-],0.23
NC1=CC=C(C2=CC=C(N)C(OC)=C2)C=C1OC.Cl.Cl,0.233
O=C1C(C2=CC=CC=C2)(C3=CC=CC=C3)NC(=O)N1,0.234
NC1=C2C(=NC(=N1)N)N=C(C(=N2)C3=CC=CC=C3)N,0.238
ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)[N+](=O)[O-],0.241
ClC1=C(C(=C(C(=C1OC)Cl)Cl)Cl)Cl,0.243
C=CC=C,0.257
O=C(NCO)C=C,0.263
N(N)(CC=C)CC=C,0.264
NC1=CC=C(C=C1OC)/N=N/C2=CC=CC=C2,0.265
C1=C(C(=CC(=C1N)C)C)C.[H]Cl,0.265
NC1C=CC2=C(N=1)NC3=CC=CC=C23,0.272
NC1=CC2=C(C=CC=C2)C=C1,0.275
ClC(C(Cl)Cl)(Cl)Cl,0.283
NC1=CC=C(/N=N/C2=CC=CC=C2)C(N)=N1.Cl,0.285
OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(=O)OCC,0.289
CS(=O)(=O)OC,0.289
ClC(Cl)Br,0.291
C1(N=CNN=1)N,0.301
C1(=C(C=CC(=C1)N(CCO)CCO)NC)[N+]([O-])=O,0.308
N1=CC=CC=C1,0.308
NN(CCCC)CCCC,0.313
O=C(C1=CC=C(C=C1)N(C)C)C2=CC=C(C=C2)N(C)C,0.313
C=CCNN.HCl,0.315
C=CCC1=CC=C2C(=C1)OCO2,0.316
O=P(OC=C(Cl)Cl)(OC)OC,0.319
Br(=O)(=O)[O-].[K+],0.322
C1(=C(C=CC(=C1)N(CCO)CCO)NC)[N+]([O-])=O,0.338
C1(NNC(C)=O)=CC=CC=C1,0.341
C1(=C(C(=C(C(=C1N)F)N)F)F)F.[H]Cl.[H]Cl,0.341
C=CCl,0.349
C=CCC1=CC=C(C=C1)OC,0.35
C1(=C(C(=C(C=C1)C(C)=O)O)CCC)OCCCCC2NN=NN=2,0.352
C=CC(C1=CC=C(C=C1)OC)O,0.352
C=C(Cl)Cl,0.357
ClC2(Cl)C1(Cl)C(\Cl)=C(\Cl)C2(Cl)C(C1C(O)=O)C(O)=O,0.363
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[O-]C(C)=O.[O-]C(C)=O.[Pb+2].[OH-].[OH-].[Pb+2].[OH-].[OH-].[Pb+2],0.584
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[Se]=S,0.624
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NC2=CC=C(C=C2N)C1=CC=C(N)C(N)=C1.Cl.Cl.Cl.Cl,0.8
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CCCC1=CC2=C(C=C1COCCOCCOCCCC)OCO2,0.86
CC(C)(C)NC(=O)[C@H]4CC[C@@H]3[C@]4(C)CC[C@H]1[C@H]3CC[C@H]2NC(=O)\C=C/[C@]12C,0.875
OC(=O)C(Cl)Cl,0.923
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[N+](=O)([O-])c1ccccc1C,0.933
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C12C3=C(C=CC=C3)NC1=CC=CC=2,0.981
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C[C@@H](CC)C(=O)O[C@H]2C[C@@H](C)\C=C3\C=C/[C@H](C)[C@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@@H]23,1.27
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N(NC(C)=O)C1=CC=C(C=C1)CO,1.34
NC(=O)NC1=CC=C(C=C1)C,1.37
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C1CO1,1.45
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C12(C(=CC(=C(C=1/N=N/C3=C(C=C(C=C3)C)C)O)S(=O)(=O)[O-])C=C(C=C2)S(=O)(=O)[O-]).[Na+].[Na+],1.49
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,1.83
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OC1=C(C=C(C=C1C(C)(C)C)C)C(C)(C)C,2.96
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CC(CON=O)C,3.01
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[N+].C1(N(N=O)[O-])=CC=CC=C1,3.77
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NC(C=C(C=C1)N)=C1OC.O=S(O)(O)=O,3.83
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NC1=C(C=C(C=C1)N)[N+](=O)[O-],4.01
CC(=C)C=C,4.02
C1(=C(C=CC=C1)N)N.[H]Cl.[H]Cl,4.06
CCCCOP(=O)(OCCCC)OCCCC,4.21
NC1=C(C=C(C=C1Cl)N)Cl,4.54
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O=C1N(C(=O)C2=C1C=CC=C2)SC(Cl)(Cl)Cl,5.23
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NC1=CC=CC(C)=C1.[H]Cl,5.85
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C1(=C(C=CC=C1)N)OC.[H]Cl,6.05
CCC(C)=NO,6.13
OC1=C(C=C(C=C1)Cl)CC2=CC=CC=C2,6.17
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O=CNNC=O,7.59
[O-][N+](C)=O,7.68
NC1=C(C=CC(=C1)N)Cl,8.63
OC2=C(C)C1=C(C(C)=C2)OC(CCCC(C)CCCC(C)CCCC(C)C)(C)CC1,8.66
NC1=C(C=CC(=C1)Cl)N,9.4
CC1=NC=CN1,9.52
CC(=O)OCC1=CC=CC=C1,9.59
C1=C(C=CC=C1N)C.[H]Cl,10
C1=CC(=CC(=C1OCC)[N+]([O-])=O)NC(=O)C,10.1
NC1=C(C=CC=C1)C(=O)OC/C=C/C2=CC=CC=C2,10.2
CCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CCCC,10.5
C1(=CC=C(C=C1)O)NC(C)=O,10.7
NC1=C(C=CC(=C1)NC(=O)C)OCC,10.7
CC(=C)CCl,11
CCCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)C,11.6
CC(=O)NC1=CC=C(C=C1)OCC,11.9
ClC(=CCl)Cl,12
CCC(CCCC)CO,12.9
ClCCl,13
OC(=O)CN(CC(=O)O)CC(=O)O,13.9
O=CC1=CC=CC=C1,14
OC(COC(C)(C)C)C,14.1
CCCCOCCO,14.5
CCC1=CC=CC=C1,15.1
CC1CO1,15.7
NC(=O)CCCCC,16.9
C1CCCO1,18
O=C1N(CCC1)C,20.7
O=[N+](C1=CC(=C(C=C1)OC)N)[O-],22.1
O=C1NC(=O)NC=C1,24.5
ClC1=C(C=C(C=C1C(=O)O)Cl)N,25.4
OC1=C(C=CC(=C1)/C=C/C(=O)O)O,27.2
CCCl,28.1
OC1=CC=C(C=C1C(C)(C)C)OC,30.7
C1=CC=CC=C1C(COC(N)=O)COC(N)=O,31.1
OC1=CC2=C(C=C1)OCO2,32.5
O=C(C3=CC=C6C2=C34)C1=CC=CC=C1C4=CC=C2C(C5=CC=CC=C56)=O,32.8
CC(=O)OC=C,45.5
CC(=O)N,51
CC(OC)(C)C,74.3
OC1=CC=C2C(=C1/N=N/C3=C(C=C(C=C3)C)[N+](=O)[O-])C=CC=C2,116
OO,222
CC(C)(C)O,295
CCCCCC,352