path: root/regression/daphnia_magna_log10.csv

SMILES,-log10(LC50[mol/L])
BrC(Br)Br,3.740
BrC=C(Br)Br,4.330
Brc1ccc(c(c1)Br)Oc1cc(Br)c(cc1Br)Br,7.019
Brc1ccc(c(c1)Br)Oc1ccc(cc1Br)Br,6.723
Brc1ccc(cc1)Oc1ccccc1,5.979
C/C=C(\C(=O)OC1CC(OC(=O)C)C2(C3C41COC(C4C(C)(C(C3OC2)O)C12OC2(C)C2CC1OC1C2(O)C=CO1)(O)C(=O)OC)C(=O)OC)/C,6.064
C/C=C/c1ccc(cc1)OC,7.337
C1=CC2C(C1)C1C=CC2C1,4.100
C1CCC=CC1,3.941
C1CCCC1,3.809
C1CCCCC1,4.340
C1CCCNC1,3.930
C=C/C=C/CC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)/C=C(/C(=O)OC)\C,7.371
C=CC#N,3.780
C=CC1(C)CC(OC(=O)CSC2CC3CCC(C2)N3C)C2(C)C(C)CCC3(C(C1O)C)C2C(=O)CC3,4.112
C=Cc1ccccc1,3.533
CBr,4.632
CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,7.693
CC(=O)C,0.673
CC(=O)CC(=O)C,3.323
CC(=O)CC(C1=C(O)c2ccccc2OC1=O)c3ccccc3,2.955
CC(=O)Nc1ccc(cc1)O,4.216
CC(=O)OCC(CCn1cnc2c1nc(N)nc2)COC(=O)C,2.593
CC(C1OCC=CCO1)C,2.272
CC(CCCCCCCCCCN(CCCCCCCCCCC(C)C)CCCCCCCCCCC(C)C)C,5.960
CC(CCCCCCCCCCNCCCCCCCCCCC(C)C)C,6.537
CC(CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1)C,7.100
CC(CCC(C(C1CCC2(C1(C)CCC1C2=CC(=O)C2C1(C)CC(O)C(C2)O)O)(O)C)O)C,6.424
CC(Cc1ccc(cc1)C(C(=O)O)C)C,4.355
CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,5.721
CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,5.102
CC(Cl)(Cl)Cl,3.718
CC(Cl)(Cl)F,3.577
CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,6.458
CC(NC(C)C)C,2.352
CC(NCC(c1ccc(cc1)NS(=O)(=O)C)O)C,2.958
CC(c1cc(/N=N/c2ccc(cc2)S(=O)(=O)c2ccc(cc2)/N=N/c2cc(C(C)C)c(cc2C)O)c(cc1O)C)C,5.440
CC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C,4.838
CC(c1ccc(cc1)Cl)c1ccc(cc1)Cl,6.858
CC(c1ccc(cc1)O)(CC(C)(C)C)C,6.360
CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,4.301
CC(c1ccccc1)C,3.772
CCc1ccccc1N,4.179
CC1=CC(=O)CC(C1)(C)C,3.061
CC1=CC=C(CC1)C(C)C,4.867
CC1=CCC(CC1)C(=C)C,5.373
CC1=CCC2CC1C2(C)C,3.522
CC=O,0.550
CCC(=O)Nc1ccc(c(c1)Cl)Cl,4.714
CCC(=O)O,3.170
CCC(C(CO)C)O,1.220
CCC(Cl)Cl,3.631
CCC(Nc1c(cc(c(c1[N+](=O)[O-])C)C)[N+](=O)[O-])CC,3.725
CCC(c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])C,6.000
CCC(c1ccccc1OC(=O)NC)C,6.320
CCC1(C(=O)NC(=O)NC1=O)c1ccccc1,2.201
CCC=O,2.815
CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O,3.819
CCCC(=O)O,3.160
CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,4.720
CCCC1OC2C(O1)(C(=O)CO)C1(C(C2)C2CCC3=CC(=O)C=CC3(C2C(C1)O)C)C,4.333
CCCCC,3.870
CCCCC(=O)O,3.358
CCCCC(C(=O)O)CC,3.080
CCCCC(CO)CC,3.115
CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,5.749
CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,4.550
CCCCC(COP(=O)(Oc1ccccc1)Oc1ccccc1)CC,6.383
CCCCCC,4.340
CCCCCCCCCCCC(CC1OC(=O)C1CCCCCC)OC(=O)C(CC(C)C)NC=O,4.850
CCCCCCCCCc1ccc(cc1)O,6.064
CCCCCCCCc1ccc(cc1)O,6.360
CCCCCCCCn1sccc1=O,6.074
CCCCCCCO,3.226
CCCCCOC(=O)NC1=NC(=O)N(C=C1F)C2C(C(C(O2)C)O)O,2.626
CCCCN(C(=O)SCCC)CC,4.474
CCCCN=C=S,5.429
CCCCNC(=O)OCC#CI,6.848
CCCCNC(=S)N,3.850
CCCCOC(=O)c1ccccc1C(=O)OCCCC,4.878
CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,5.190
CCCCOCCCC,3.700
CCCCOCCOCCOCc1cc2OCOc2cc1CCC,5.291
CCCCOP(=O)(Oc1ccccc1)OCCCC,6.042
CCCCc1ccccc1,5.548
CCCN(C(=O)SCC)CCC,4.608
CCCN(C(=S)SSC(=S)N(CCC)CCC)CCC,6.188
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,6.240
CCCO,0.935
CCCOC(=O)NCCCN(C)C,3.250
CCCS,6.102
CCCSP(=O)(SCCC)OCC,6.579
CCCSc1ccc2c(c1)nc([nH]2)NC(=O)OC,7.044
CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,9.140
CCN=C=S,5.308
CCNC(=S)NCC,2.838
CCNC(=S)Nc1ccccc1,3.351
CCNc1nc(NCC)nc(n1)Cl,3.331
CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,6.447
CCO,0.590
CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,5.030
CCOC(=O)CC,2.827
CCOC(=O)CC(=O)OCC,2.899
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,8.349
CCOC(=O)c1ccccc1C(=O)OCC,3.603
CCOC(=O)c1ocnc1C,2.668
CCOCC,1.730
CCOP(=O)(Oc1ccc(cc1)[N+](=O)[O-])OCC,9.141
CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,6.442
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,8.564
CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,8.150
CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,8.849
CCOP(=S)(SCSC(C)(C)C)OCC,8.207
CCOc1cc(ccc1C(=O)OC)NC(=O)C,3.072
CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,5.036
CCP(=S)(Sc1ccccc1)OCC,7.483
CCS,5.562
CCSC(=O)N1CCCCCC1,4.437
CCSCSP(=S)(OCC)OCC,7.128
CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)O,3.277
CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(CN(C(C(C1(C)O)O)C)C)C)(C)O,3.795
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(C(O2)C)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)OC,4.602
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,4.307
CCc1ccc(cc1)N,6.130
CCc1ccc(nc1)C,3.481
CCc1nc(N)nc(c1c1ccc(cc1)Cl)N,4.632
CCN1C=C(C(O)=O)C(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12,3.432
CN(C(=O)N(C)C)C,1.601
CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,7.037
CN(C(=S)N(C)C)C,2.232
CN(C(=S)N)C,3.392
CN(C(=S)SC(=S)N(C)C)C,4.858
CN(C(=S)SSC(=S)N(C)C)C,6.059
CN(C(CSC(=O)N)CSC(=O)N)C,7.378
CN(P(=O)(N(C)C)N(C)C)C,1.430
CN(C1C(=C(C(=O)N)C(=O)C2(C1CC1C(=C2O)C(=O)c2c(C1(C)O)c(Cl)ccc2O)O)O)C,3.573
CN(C1C(=C(C(=O)N)C(=O)C2(C1CC1C(=C2O)C(=O)c2c(C1(C)O)cccc2O)O)O)C,6.430
CN(c1ccccc1)C,4.385
CN(c1ccccc1)C(=S)N,3.298
CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C,2.685
CN1CCCC1c1cccnc1,4.733
CC1COc2c(N3CCN(C)CC3)c(F)cc3C(=O)C(=CN1c23)C(O)=O,3.674
CN1CN(C)CSC1=S,5.470
CNC(=O)/C=C(/OP(=O)(OC)OC)\C,5.760
CNC(=O)CSP(=S)(OC)OC,5.130
CNC(=O)O/N=C(/C(=O)N(C)C)\SC,5.120
CNC(=O)O/N=C/C(S(=O)(=O)C)(C)C,5.900
CNC(=O)O/N=C/C(SC)(C)C,5.551
CNC(=O)Oc1cccc2c1OC(C2)(C)C,6.520
CNC(=O)Oc1cccc2c1OC(O2)(C)C,6.883
CNC(=O)Oc1cccc2c1cccc2,5.942
CNC(=S)N,3.979
CNC(=S)N(C)C,2.188
CNS(=O)(=O)Cc1ccc2c(c1)c(CCN(C)C)c[nH]2,3.008
CNc1ccccc1,5.790
CO,0.989
CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,5.742
COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,6.756
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,4.330
COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,4.652
COC(=O)c1ccccc1C(=O)OC,3.770
COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,5.475
COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,3.536
COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,4.339
COCC(O)C,0.590
COCC(OC(=O)C)C,2.511
COCC(OCC(O)C)C,1.888
COP(=O)(C(C(Cl)(Cl)Cl)O)OC,7.699
COP(=O)(NC(=O)C)SC,4.107
COP(=O)(SC)N,6.618
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,7.671
COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,7.341
COP(=S)(OC)SCN1N=Nc2ccccc2C1=O,7.858
COc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,7.012
COc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,6.176
COc1c(O)cc(c(c1Cl)Cl)Cl,5.527
COc1c([N+](=O)[O-])c(C)c(cc1C(C)(C)C)[N+](=O)[O-],5.636
COc1cc(Cl)c(c(c1O)Cl)Cl,5.372
COc1ccc(cc1)N,5.571
COc1ccc(cc1Cl)NC(=O)N(C)C,3.155
COc1ccc2c(c1)nc([nH]2)S(=O)Cc1ncc(c(c1C)OC)C,3.594
COc1cccc(c1)N,5.642
COc1cccc(c1)O,3.480
COc1ccccc1,3.432
COc1ccccc1N,4.011
COc1ccccc1O,3.680
COc1ccccc1OCCNCC(COc1cccc2c1c1ccccc1[nH]2)O,5.132
CSc1ccc(cc1C)OP(=S)(OC)OC,6.790
CSc1nc(NC2CC2)nc(n1)NC(C)(C)C,4.485
CSc1nc(nc(n1)N)NC(C)(C)C,4.288
Cc1cc(C)c(cc1C)C,5.450
Cc1ccc(c(c1)C)C,4.530
Cc1ccc(c(c1)C)O,4.765
Cc1ccc(cc1)C,3.524
Cc1ccc(cc1)C(=O)c1cc(O)c(c(c1)[N+](=O)[O-])O,4.140
Cc1ccc(cc1)C(C)C,4.317
Cc1ccc(cc1)Cl,4.933
Cc1ccc(cc1)O,3.710
Cc1ccc2c(c1)ccc(n2)C,3.618
Cc1ccc2c(c1)cccc2,4.980
Cc1ccc2c(c1)ccs2,4.025
Cc1cccc(c1)C,3.653
Cc1cccc(c1)N,5.168
Cc1cccc(c1)O,3.760
Cc1cccc(c1)[N+](=O)[O-],4.040
Cc1cccc2c1cccc2,5.001
Cc1ccccc1C,3.791
Cc1ccccc1O,3.863
CC1=CN(C(=O)NC1=O)C2C=CC(O2)CO,2.359
Cc1csc2c1cccc2,4.756
ClC(=C(Cl)Cl)Cl,4.002
ClC(=C)Cl,3.280
ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,8.067
ClC(=O)C(C)(C)C,2.576
ClC(C(Cl)(Cl)Cl)(Cl)Cl,4.927
ClC(C(Cl)(Cl)Cl)Cl,4.186
ClC(C(Cl)Cl)Cl,3.460
ClC(C(F)(F)F)Cl,3.954
ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,8.271
ClC(Cl)(Cl)Cl,3.643
ClC(Cl)Cl,3.254
ClC1=C(Cl)C(C(=C1Cl)Cl)(Cl)Cl,6.720
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,6.508
ClC1=C(Cl)C2(C(C1(Cl)C1C2COS(=O)(=O)OC1)(Cl)Cl)Cl,5.300
ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,6.210
ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,6.777
ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,6.623
ClC=C(Cl)Cl,3.485
ClC=CCl,2.642
ClCC(CCl)Cl,3.655
ClCC(Cl)(Cl)Cl,3.842
ClCC(Cl)C,3.339
ClCC1CO1,3.587
ClCC=CCl,4.322
ClCCCl,2.490
ClCCOCOCCCl,2.937
ClCCP(=O)(O)O,3.044
Clc1c(Cl)ccc(c1Cl)Cl,5.600
Clc1c(Cl)cccc1Cl,4.750
Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,5.560
Clc1c(c2ccccc2)c(Cl)c(c(c1Cl)Cl)Cl,7.610
Clc1c(ccc(c1Cl)Cl)c1ccc(c(c1Cl)Cl)Cl,8.780
Clc1cc(C)c(c(c1)Cl)O,5.632
Clc1cc(Cl)c(c(c1)Cl)Cl,4.874
Clc1cc(Cl)c(c(c1)Cl)O,4.495
Clc1cc(Cl)c(c(c1Cl)Cl)Cl,4.674
Clc1cc(Cl)c(cc1N)Cl,4.761
Clc1cc(Cl)c(cc1O)Cl,4.864
Clc1cc(Cl)c(cc1c1cc(Cl)c(cc1Cl)Cl)Cl,8.440
Clc1cc(Cl)c(cc1c1ccccc1)Cl,5.640
Clc1cc(Cl)cc(c1Oc1ccc(cc1)[N+](=O)[O-])Cl,5.878
Clc1cc(cc(c1)Cl)[N+](=O)[O-],4.434
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,4.257
Clc1ccc(c(c1)C)O,5.691
Clc1ccc(c(c1)Cl)C,5.420
Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,4.713
Clc1ccc(c(c1)Cl)Cl,4.830
Clc1ccc(c(c1)Cl)N,5.430
Clc1ccc(c(c1)Cl)O,4.797
Clc1ccc(c(c1)Cl)[N+](=O)[O-],4.660
Clc1ccc(c(c1)Cl)c1ccc(cc1Cl)Cl,6.989
Clc1ccc(c(c1)N)Cl,4.742
Clc1ccc(c(c1)O)Oc1ccc(cc1Cl)Cl,6.109
Clc1ccc(c(c1)[N+](=O)[O-])C,4.268
Clc1ccc(cc1)/C=N/N/C(=N/N=C/c1ccc(cc1)Cl)/N,6.650
Clc1ccc(cc1)Cl,4.138
Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C,4.992
Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,4.711
Clc1ccc(cc1)[N+](=O)[O-],4.310
Clc1ccc(cc1)c1ccc(cc1Cl)Cl,6.209
Clc1ccc(cc1)c1ccccc1,5.626
Clc1ccc(cc1Cl)c1ccc(c(c1)Cl)Cl,8.160
Clc1ccc(cc1c1cc(Cl)ccc1Cl)Cl,6.990
Clc1ccc2c(c1)C(=NCc1n2c(C)nc1)c1ccccc1F,6.212
Clc1ccc2c(c1)cccc2,5.500
Clc1cccc(c1)Cl,4.304
Clc1cccc(c1)[N+](=O)[O-],3.840
Clc1cccc(c1)c1ccccc1,5.641
Clc1cccc2c1cccc2,5.009
Clc1ccccc1,3.918
Clc1ccccc1Cl,4.787
CN1C2=C(C(=O)N(C1=O)C)NC=N2,2.572
CN1C=C(c2ccccc2)C(=O)C(=C1)c1cccc(c1)C(F)(F)F,4.900
CN1C=NC2=C1C(=O)N(C(=O)N2C)C,3.028
FCC(F)(F)F,2.018
C1=C(C(=O)NC(=O)N1)F,3.716
OC(=O)C1=CN(C2CC2)c2cc(N3CCNCC3)c(F)cc2C1=O,3.742
Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,4.579
Fc1ccc(cc1)C1CCNCC1COc1ccc2c(c1)OCO2,5.754
CC1=C(CCN2CCC(CC2)c2noc3cc(F)ccc23)C(=O)N2CCCCC2=N1,4.835
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,8.582
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,8.678
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,9.945
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,9.063
N#CN/C(=N\C)/NCCSCc1[nH]cnc1C,2.533
N#CSCC(=O)OC1CC2C(C1(C)CC2)(C)C,6.475
N#CSCSC#N,6.251
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,9.133
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,10.047
N#Cc1ccc2c(c1)COC2(CCCN(C)C)c1ccc(cc1)F,4.920
N#Cc1ncccn1,3.340
NC(=Nc1scc(n1)CSCCC(=NS(=O)(=O)N)N)N,2.928
NC(=O)C=C,2.649
NC(=O)CC(C(=O)NC(C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)c1ccc2c(n1)cccc2,4.270
NC(=O)N1c2ccccc2C=Cc2c1cccc2,4.234
NC(=O)c1c(Cl)cccc1Cl,2.348
NC(=S)N,3.884
NC(=S)Nc1ccccc1,3.476
NCC=C,3.133
NCCN,3.358
NNC(=O)c1ccncc1,3.775
Nc1cc(Cl)cc(c1)Cl,5.160
Nc1ccc(c(c1Cl)Cl)Cl,5.430
Nc1ccc(cc1)Cl,6.409
Nc1cccc(c1)N,4.263
Nc1ccccc1,5.371
C1CC(OC1CO)N2C=CC(=NC2=O)N,2.072
Nc1nc(N)c2c(n1)nc(c(n2)c1ccccc1)N,4.404
O1CC1,2.332
O1CC1c1ccccc1,4.018
O=C(C(C)C)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-],5.301
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,8.112
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,7.802
O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)Cl,7.478
O=C1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,6.394
O=C1C=C(C)C(=O)C(=C1C)C,5.001
O=C1C=C(C)C(=O)c2c1cccc2,5.545
O=C1C=CC2(C(N1)CCC1C2CCC2(C1CCC2C(=O)NC(C)(C)C)C)C,4.249
O=C1CCC2(C(=C1)CCC1C2CCC2(C1CCC2O)C)C,5.170
O=C1CNC(=S)N1,3.769
O=C1NC(=O)N(C1)/N=C/c1ccc(o1)[N+](=O)[O-],3.508
O=C1NCCN1,1.188
O=C1OCC(=C1)C1CCC2(C1(C)CCC1C2CCC2C1(C)CCC(C2)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)O)O,3.884
O=C1OCC(=C1)C1CCC2(C1(C)C(O)CC1C2CCC2C1(C)CCC(C2)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)O)O,4.566
O=CCCCC=O,3.788
O=CN(C)C,0.704
O=Cc1ccc(c(c1O)O)O,3.669
O=Cc1ccccc1,3.976
O=N(=O)c1ccccc1O,4.024
O=NN(c1ccccc1)c1ccccc1,4.403
O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,5.512
O=S(c1nc2c([nH]1)cccc2)Cc1nccc(c1C)OCC(F)(F)F,4.225
O=S1(=O)C=Cc2c1cccc2,4.072
O=S1(=O)c2ccccc2c2c1cccc2,4.570
O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,6.075
O=C1NC(=S)NC=C1,4.221
O=C1Oc2ccccc2C=C1,4.032
CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C,3.220
O=S1c2ccccc2-c2ccccc12,4.001
OC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F)C,4.501
OC(=O)C(c1cccc(c1)C(=O)c1ccccc1)C,3.599
OC(=O)C1(C)CCCC2(C1CCc1c2ccc(c1)C(C)C)C,4.560
OC(=O)CN(CC(=O)O)CC(=O)O,2.736
OC(=O)COc1ccc(cc1C)Cl,3.047
OC(=O)COc1ccc(cc1Cl)Cl,3.783
OC(=O)C1C2C3(C4C51CC(=C)C(C5)(O)CC4)C=CC(C2(C)C(=O)O3)O,4.187
OC(=O)c1ccccc1O,3.068
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,3.644
OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,4.010
OC(COc1cc(C)c(c(c1C)C)OC(=O)C)CNC(C)C,3.917
OC(COc1ccc(cc1)CC(=O)N)CNC(C)C,3.902
OC(COc1cccc2c1CC(O)C(C2)O)CNC(C)(C)C,3.277
OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,4.305
OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2C=C(C2=CC(=O)C=CC12C)Cl,3.961
OCC(C)C,1.820
OCC(Cl)(Cl)Cl,3.002
OCCNCCO,2.957
OCCO,0.122
OCCOCC,1.070
OCCOCCOCC,1.530
OCC1OC(OC2C(OC3C(O)C(O)C(C(C3N=C(N)N)O)N=C(N)N)OC(C2(O)C=O)C)C(C(C1O)O)NC,3.077
OCC(C(c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl,3.025
OCC1OC(C(C1OC1OC(CN)C(C(C1N)O)O)O)OC1C(O)C(N)CC(C1OC1OC(CO)C(C(C1N)O)O)N,3.088
OC1CC(=CC(C1O)O)C(=O)O,3.177
OC1CC2(C)C(CC1O)C(=O)C=C1C2CCC2(C1(O)CCC2C(C(CCC(O)(C)C)O)(O)C)C,5.291
Oc1ccc(c(c1)C)Cl,4.852
Oc1ccc(cc1)Br,4.464
Oc1ccc(cc1)Cl,4.426
Oc1ccc(cc1)[N+](=O)[O-],4.016
Oc1ccc(cc1)c1ccccc1,4.668
Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2O)C,4.962
Oc1ccc2c(c1)cccc2,4.610
Oc1ccccc1,3.850
Oc1ccccc1Cl,4.238
Oc1ccccc1c1ccccc1,5.380
S=C1NCCN1,3.589
S=C=NC(=O)c1ccccc1,4.932
S=C=NCCc1ccccc1,6.099
S=C=NCc1ccccc1,6.540
S=C=Nc1ccc(cc1)N=C=S,6.399
S=C=Nc1ccccc1,6.131
S=C=S,4.560
S=P(N1CC1)(N1CC1)N1CC1,2.540
SC1=Nc2ccccc2S1,4.494
SCC(C(CS)O)O,3.758
[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,4.168
[O-][N+](=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-],3.850
[O-][N+](=O)OCCOCCO[N+](=O)[O-],3.339
[O-][N+](=O)c1c(C)cccc1[N+](=O)[O-],5.441
[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,3.138
[O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])O,4.790
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,4.390
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O,3.430
[O-][N+](=O)c1ccc(c(c1)C)C,3.978
[O-][N+](=O)c1ccc(c(c1)Cl)N,4.489
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])C,3.718
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Cl,5.402
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O,4.606
[O-][N+](=O)c1cccc(c1)[N+](=O)[O-],3.591
[O-][N+](=O)c1cccc(c1C)C,4.558
[O-][N+](=O)c1cccc(c1C)Cl,4.611
[O-][N+](=O)c1cccc(c1Cl)Cl,4.620
[O-][N+](=O)c1ccccc1,3.615
[O-][N+](=O)c1ccccc1C,4.140
c1cc2cccc3c2c(c1)CC3,3.575
c1cc[n+]2c(c1)c1cccc[n+]1CC2,5.010
c1ccc(cc1)Oc1ccccc1,5.433
c1ccc(cc1)c1ccccc1,4.909
c1ccc2c(c1)[nH]c1c2cccc1,4.700
c1ccc2c(c1)[nH]cc2,5.069
c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,6.004
c1ccc2c(c1)c1cccc3c1c2ccc3,6.281
c1ccc2c(c1)c1ccccc1cc2,5.406
c1ccc2c(c1)cc1c(c2)cccc1,6.700
c1ccc2c(c1)ccc1c2c2ccccc2o1,4.737
c1ccc2c(c1)ccc1c2c2ccccc2s1,6.027
c1ccc2c(c1)cccc2,4.147
c1ccc2c(c1)cncc2,3.711
c1ccc2c(c1)nc1c(c2)cccc1,4.851
c1ccc2c(c1)nccc2,3.530
c1ccc2c(c1)sc(n2)SSc1nc2c(s1)cccc2,3.619
c1ccc2c(c1)sc1c2cccc1,5.597
c1ccc2c(c1)scc2,3.357
c1cccnc1,1.815
c1cccs1,2.421
c1coc(c1)CNc1ncnc2c1[nH]cn2,5.054
BrC1CCCCC1,3.890
C/C=C/CC(C(C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)O)C,4.779
C=C1C2CCC(C1(C)C)C2,3.792
C=CC=O,5.993
CC#N,1.057
CC(=O)OC(C1CCC(=CC1)C)(C)C,4.886
CC(=O)OC1CCC2C1(C)C=CC1=C3CCC(=O)C=C3CCC21,5.541
CC(=S)N,3.638
CC(CC(O)(C)C)O,1.220
CC(COc1ccccc1)O,2.614
CC(OC(=O)Nc1cccc(c1)Cl)C,4.762
CC(OP(=O)(OC(C)C)C)C,2.829
CC/C(=C(\c1ccc(cc1)O)/CC)/c1ccc(cc1)O,5.370
CC1CCCCC1,4.819
CCCCCC=O,4.039
CCCCCCCC,5.470
CCCCCCCCCC,5.299
CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC,6.194
CCCCNC(=S)NCCCC,3.520
CCCCOP(=O)(OCCCC)OCCCC,4.862
CCCCSP(=O)(SCCCC)SCCCC,7.676
CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,4.943
CCCN(c1c(cc(cc1[N+](=O)[O-])C(C)C)[N+](=O)[O-])CCC,7.012
CCN(C(=O)SCc1ccc(cc1)Cl)CC,5.548
CCN(C(=O)c1cccc(c1)C)CC,3.078
CCN(C(=S)SSC(=S)N(CC)CC)CC,5.976
CCNC(=S)N,3.936
CCNCC,3.118
CCNc1ccccc1,5.460
CCNc1nc(NC(C)C)nc(n1)Cl,3.601
CCNc1nc(NCC)nc(n1)SC,3.630
CCOC(=O)C,2.090
CCOP(=O)(N1CCSC1=O)SC(CC)C,5.762
CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,6.560
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,8.113
CCOP(=S)(OP(=S)(OCC)OCC)OCC,9.150
CCc1ccccc1,4.502
CN(C(=N)N=C(N)N)C,1.983
CN(CC/C=C/1\c2ccccc2CCc2c1cccc2)C,5.551
CN=C=S,5.418
CNC,2.958
CNC(=O)ON=C(SC)C,6.964
CNC(=O)Oc1ccccc1OC(C)C,4.910
CNC(=S)NC,3.825
CNCCC(c1ccccc1)Oc1ccc(cc1)C(F)(F)F,5.783
CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,6.389
COC(=O)C1=C(C)NC(=C(C1c1ccccc1[N+](=O)[O-])C(=O)OCC(C)C)C,4.071
COC(=O)Nc1nc2c([nH]1)cccc2,6.119
COC1=CC(=O)CC(C21Oc1c(C2=O)c(OC)cc(c1Cl)OC)C,2.506
COP(=O)(OC=C(Cl)Cl)OC,9.099
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,5.600
COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C,8.028
COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,7.087
COc1ccc2c(c1)ccc(c2)C(C(=O)O)C,3.794
CS(=O)C,0.495
C[n+]1ccc(cc1)c1cc[n+](cc1)C,4.823
Cc1c2ccccc2cc2c1cccc2,6.190
Cc1cc(C)cc(c1)C,4.300
Cc1ccc(cc1)[N+](=O)[O-],4.010
Cc1cccc(c1O)C,4.038
Cc1ccccc1,3.002
Cc1ccccc1N,5.312
ClC1C2C(C3C1(Cl)O3)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,5.513
ClCC(Cl)Cl,3.492
ClCCCCl,2.608
ClCCOCCCl,2.778
ClCCl,2.659
ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,5.389
Clc1c(N)cc(c(c1Cl)Cl)Cl,5.559
Clc1c(O)cc(c(c1Cl)Cl)Cl,5.760
Clc1cc(Cl)c(c(c1Cl)O)Cl,5.610
Clc1cc(Cl)c(cc1C)Cl,5.550
Clc1ccc(c(c1)[N+](=O)[O-])Cl,4.251
Clc1ccc(c(c1)c1cc(Cl)c(cc1Cl)Cl)Cl,7.509
Clc1ccc(c(c1)c1ccccc1Cl)Cl,6.670
Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,5.020
Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1,4.821
Clc1ccccc1c1ccccc1,5.422
N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,6.210
NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-],3.839
Nc1ccc(c(c1)Cl)Cl,5.437
Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N,5.381
Nc1cccc(c1)Cl,6.108
Nc1ccccc1Cl,5.190
NC1=NC(=S)c2nc[nH]c2N1,4.006
O/C=C\1/CC2(C)C(CC1=O)CCC1C2CCC2(C1CCC2(C)O)C,4.535
O=C(C1C(C1(C)C)C=C1CCCC1)OCc1coc(c1)Cc1ccccc1,8.164
O=C1CCCN1C,4.906
O=C1CN=C(c2c(N1)ccc(c2)[N+](=O)[O-])c1ccccc1Cl,4.022
O=C1NCC(O1)COc1cc(C)cc(c1)C,3.470
O=Cc1ccccc1O,4.462
OC(=O)/C=C\C(=O)O,2.764
OC(=O)C(Oc1ccc(cc1)Cl)(C)C,3.474
OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O,3.103
OC(=O)CNCP(=O)(O)O,3.908
OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,4.121
OCCCl,2.579
OCCN(C)C,2.959
OCCOCCOCCO,0.460
Oc1c(Cl)cc(c(c1Cl)Cl)Cl,6.110
Oc1cc(Cl)c(c(c1)Cl)Cl,5.461
S=C(Nc1ccccc1)Nc1ccccc1,3.531
S=C1SSC2=NCCN12,5.922
[O-][N+](=O)c1ccccc1Cl,3.640
c1cc2ccc3c4c2c(c1)ccc4ccc3,6.173
c1ccc(cc1)NNc1ccccc1,4.651
c1ccc2c(c1)Oc1c(C2)cccc1,3.953
c1ccc2c(c1)cc1c(c2)ccc2c1cccc2,6.219
c1ccc2c(c1)oc1c2cccc1,4.995
c1ccccc1,2.480