path: root/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv

STRUCTURE_SMILES,TD50_Rat_mmol
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[N+](=N/CCC)(/CCC)[O-],0.00000185
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ClCOCCl,0.0000311
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ClCCN(C)CCCl,0.0000731
[Cl-].[Cd+2].[Cl-],0.0000742
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[O-]\[N+](C)=N/CC,0.131
C1(/N=N/C2=CC=CC=C2)=CC=CC=C1,0.132
S=C([S-])N(C)C.[S-]C(N(C)C)=S.[Zn+2],0.133
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OC(C1=CC=C(C(=C1)CO)O)CNC(C)(C)C,0.167
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(NC(C)=O)C=C2,0.167
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C1=C2C(=CC=C1)C=CC=C2,0.172
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Cl.CC(=O)O[C@@H](CC)C(C[C@H](C)N(C)C)(c1ccccc1)c2ccccc2,0.174
C[As](C)(C)=O,0.177
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C1(/C=C(\C=C/C1=O)CCN)=[N+]=[N-].[H]Cl,0.188
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C12C(C(=O)N(C1=O)SC(C(Cl)Cl)(Cl)Cl)C\C=C/C2,0.21
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[O-]C(C)=O.[O-]C(C)=O.[Pb+2].[OH-].[OH-].[Pb+2].[OH-].[OH-].[Pb+2],0.224
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N1C=NN(C=1)CC(CN2N=CN=C2)(C3=C(C=C(C=C3)F)F)O,0.263
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OS(=O)(=O)O.NN,0.314
O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)[N+](=O)[O-],0.317
C=CC#N,0.318
O=[N+](C1=CC(=C(C=C1)OC)N)[O-],0.321
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C1C(OC(O1)C(C)I)CO,0.391
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O\N=C1\CCCC1,0.413
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CC1=C(C=CC=C1)N=O,0.419
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NC1=C2C(=CC=C1)C(=CC=C2)N,0.44
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C1C(C2=CC=CC=C2)O1,0.461
NC(=O)OCC,0.464
C1CO1,0.484
C1=CC=CC=C1C(O)C(N(C)N=O)C,0.49
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C1=C(C(=CC(=C1N)C)C)C.[H]Cl,0.574
O=C1C2=C(C(=CC=C2N)N)C(=O)C3=C(C=CC(=C13)N)N,0.582
[Mn+2].[S-]C(=S)NCCNC(=S)[S-],0.592
[O-][N+](C1=CN=C(NC(NCC)=O)S1)=O,0.606
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[O-][N+](C)=O,0.662
CCC1=CC=CC=C1,0.684
O=C1N(CC(=O)N1)/N=C/C2=CC=C(O2)[N+](=O)[O-],0.684
CC(OC1=CC=C(C=C1)Cl)(C(=O)OCC)C,0.696
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C1/C=C\CN(O1)N=O,0.794
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C(/C1=CC=C(C=C1)N(CC2=CC(=CC=C2)S(=O)(=O)[O-])CC)(=C3\C=C/C(C=C3)=[N+](/CC4=CC(=CC=C4)S(=O)(=O)[O-])CC)C5=CC=C(C=C5)N(C)C.[Na+],0.834
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N1=CC=CC=C1,0.851
CCC(C)=NO,0.855
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+],0.864
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CC1=C(C=C(C=C1)C)OCCCC(C(=O)O)(C)C,0.987
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CC1=CC(C)=C(/N=N/C2=C(C(S([O-])(=O)=O)=CC3=C2C=CC(S([O-])(=O)=O)=C3)O)C=C1C.[Na+].[Na+],1.05
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O=P(H)(OC)OC,1.26
CC1CO1,1.28
NC(=S)N,1.29
C(=C/C=O)\[O-].[Na+],1.3
Cn3nc(CO)nc3NCCCOc2cc(CN1CCCCC1)ccc2,1.33
N(CC(=O)[O-])(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].O,1.34
OC1=C(C=CC=C1)C2=CC=CC=C2,1.36
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C1(=C(C=CC=C1)N)N.[H]Cl.[H]Cl,1.37
OC1=C(C=C(C=C1)C)/N=N/C2=CC=C(C=C2)NC(=O)C,1.41
NC1=CC(S(=O)([O-])=O)=CC2=C1C(O[Cu]OC4=C(C=CC(C5=CC(O[Cu]OC7=C(C(S(=O)([O-])=O)=CC8=C7C(N)=CC(S(=O)([O-])=O)=C8)\N=N6)=C/6C=C5)=C4)\N=N3)=C/3C(S(=O)([O-])=O)=C2.[Na+].[Na+].[Na+].[Na+],1.44
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CCCC1=CC2=C(C=C1COCCOCCOCCCC)OCO2,1.87
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OC1=C(C=C(C=C1)N)[N+](=O)[O-],2
OC1=C(C=CC(=C1)C)O,2
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SC1=NC2=C(C=CC=C2)S1,2.06
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O(CC1(C)C)C1=O,2.11
C1=CC=CC=C1,2.16
ClC1=CC=CC=C1,2.19
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OC1=CC=C(C=C1C(C)(C)C)OC,2.25
O=N[O-].[Na+],2.42
C12(C(=CC(=C(C=1/N=N/C3=C4C(=C(C=C3)S(=O)(=O)[O-])C=CC=C4)O)S(=O)(=O)[O-])C=C(C=C2)S(=O)(=O)[O-]).[Na+].[Na+].[Na+],2.43
BrC(Br)Br,2.56
C1(=CC=CN=C1)CCl.[H]Cl,2.64
[K+].[I-],2.65
O=C2c1ccccc1C(=O)c3c2c(O)cc(O)c3O,2.65
C=CCC1=CC=C2C(=C1)OCO2,2.72
C1(=C(C=CC(=C1)N(CCO)CCO)NC)[N+]([O-])=O,2.75
O=C1OC(C2=C1C=CC=C2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O,2.83
NC(NC1=CC=C(C=C1)OCC)=O,2.98
C1COCCO1,3.03
CC(=O)N,3.05
CCC1CO1,3.05
P(=O)(OC)(OC)N1CCOCC1,3.15
N1(C(=CN=C1C)[N+](=O)[O-])CCO,3.17
C1(=CC=C(C=C1)O)NC(C)=O,3.27
OC1=C(O)C=C4C(C[C@](COC2=C3C=CC(O)=C2O)([C@@]34[H])O)=C1,3.31
C1(=C(C=CC=C1)C(OCCCC)=O)C(OCC2=CC=CC=C2)=O,3.33
COC1=CC(=C(C=C1)N)C,3.43
CC=O,3.47
BrC1=C(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)C(Br)=C(Br)C(Br)=C1Br,3.48
[Na+].[O-]C1=C(C=CC=C1)C2=CC=CC=C2,3.5
C1=COC2=C1C=CC=C2,3.59
C1=CC=C(C(O)C)C=C1,3.75
O=C1N(C2=CC=CC=C2)N(C3=CC=CC=C3)C(=O)C1CCCC,3.76
[Na+].C1(=C(C=C(C=C1)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)[O-])NC3=CC=CC=C3,3.78
OC1=CC=C2C(=C1/N=N/C3=C(C=C(C=C3)C)[N+](=O)[O-])C=CC=C2,3.81
FC(F)(F)CNC(=N)Nc1ccn(CCCCC(N)=O)n1,3.82
CC(=O)OC=C,3.96
C(CCC)(CCC)C(=O)[O-].C(CCC)(CCC)C(=O)[O-].[Ca+2],3.98
C3=CC=CC(NS(=O)(=O)C2=CC=C(N=NC1=CC=C(O)C(C(O)=O)=C1)C=C2)=N3,3.99
CC1CC(OC(O1)C)OC(=O)C,4.11
C(CC(=O)O)C(=O)O.C(OCCN(C)C)(C)(C1=CC=CC=C1)C2=CC=CC=N2,4.14
ClC1=CC=C(C=C1)Cl,4.38
C1=CC=CC=C1C(COC(N)=O)COC(N)=O,4.58
CC(=C)C=C,4.6
C=CC=C,4.83
ClC(=CCl)Cl,5.08
COC1=CC=C(C=C1)O,5.3
O=[N+](C1=CC(=C(C=C1)O)N)[O-],5.44
OC(=O)CCCCCCCCCCN,5.46
COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)OC)N=C=O,5.5
CP(=O)(OC)OC,5.64
C1CCCO1,5.64
NC1=NC(=NC(=N1)N)N,5.83
O=C1NC(=O)NC=C1,5.99
Cl.Cl.Cl.Cc1ccc(cn1)C\C2=C\N/C(=N\C2=O)NCCSCc3ccc(CN(C)C)o3,6.43
CN1N(C2=CC=CC=C2)C(=O)C=C1C,6.53
O=C1N(C(=O)C2C1CC=CC2)SC(Cl)(Cl)Cl,6.92
CC(=O)NC1=CC=C(C=C1)OCC,6.97
O=CC1=CC=CO1,7.11
O=S(=O)(C1=CC=C(C=C1)/C(=C2\C=C/C(=[N+](/CC3=CC(=CC=C3)S(=O)(=O)[O-])CC)C=C2)C4=CC=C(C=C4)N(CC5=CC(=CC=C5)S(=O)(=O)[O-])CC)[O-].[Na+].[Na+],7.11
CC(OC)(C)C,7.96
ClCCl,8.52
ClC1=C(C(=C(C(=C1C#N)Cl)Cl)Cl)C#N,8.54
CC1(CC(=CC(=O)C1)C)C,8.75
C(/C1=CC=C(C=C1)N(CC2=CC(=CC=C2)S(=O)(=O)[O-])CC)(=C3\C=C/C(C=C3)=[N+](\CC4=CC(=CC=C4)S(=O)(=O)[O-])CC)C5=CC=CC=C5.[Na+],8.77
OC(=O)CN(CC(=O)O)CC(=O)O,9.26
OC1=CC2=C(C=C1)OCO2,9.77
[Al+3].[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC,10.3
O=C1[N-]S(=O)(=O)C2=CC=CC=C12.[Na+],10.4
CC1=NC=CN1,10.6
O=C(OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC,11.7
N=C(N)NC1=NC(CSCCNC2=NSN=C2N)=CS1,15.1
ClC(Cl)C(F)(F)F,15.5
O=C(CCC(=O)O)NN(C)C,15.6
OCCOCCO,15.6
O=S(C1=C3C(C=CC=C3)=C(O)C(/N=N/C2=CC(S(=O)([O-])=O)=C(C)C=C2C)=C1)([O-])=O.[Na+].[Na+],16.9
O=C1OC2=C(C=CC=C2)CC1,20
CC1=C(C=CC=C1)S(=O)(=O)N,23.1
CC1=CC=CC(C)=C1,29.3
CC1=CC=CC=C1,33.2
NCC1(CC(=O)O)CCCCC1,34.2
CC1=C(C=CC(=C1)C)C,36.2
C12(C(=CC(=CC=1S(=O)(=O)[O-])S(=O)(=O)[O-])C=CC(=C2/N=N/C3=C4C(=C(C=C3)S(=O)(=O)[O-])C=CC=C4)O).[Na+].[Na+].[Na+],40.5
C\C1=C\N(C(=O)NC1=O)[C@H]2C[C@H](/N=[N+]=[N-])[C@@H](CO)O2,43.4
CC(Cl)(Cl)F,45
NC1=C(C=CC=C1)C(=O)OC/C=C/C2=CC=CC=C2,47.8
CC(C)=C,63.3
C(O)(=O)[O-].[K+],130
CCO,198
FCC(F)(F)F,293
NCC(O)=O,342