# TPSA data calculated using Daylight tools and Ertl's contrib program tpsa.c
CC1=CC(=O)C=CC1=O,34.14
S(SC1=NC2=CC=CC=C2S1)C3=NC4=C(S3)C=CC=C4,25.78
OC1=C(Cl)C=C(C=C1[N+]([O-])=O)[N+]([O-])=O,106.51
[O-][N+](=O)C1=CNC(=N)S1,82.78
NC1=CC2=C(C=C1)C(=O)C3=C(C=CC=C3)C2=O,60.16
OC(=O)C1=C(C=CC=C1)C2=C3C=CC(=O)C(=C3OC4=C2C=CC(=C4Br)O)Br,87.74
CN(C)C1=C(Cl)C(=O)C2=C(C=CC=C2)C1=O,37.38
CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)[N+]([O-])=O,77.28
CC(=NO)C(C)=NO,65.18
C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3,0.00
CC(C)(C)C1=C(O)C=C(C(=C1)O)C(C)(C)C,40.46
CC1=NN(C(=O)C1)C2=CC=CC=C2,32.67
NC1=CC=NC2=C1C=CC(=C2)Cl,38.91
CCCCCC[CH]1CCCCN1,12.03
O=CC1=C2C=CC=CC2=CC3=C1C=CC=C3,17.07
BrN1C(=O)CCC1=O,37.38
CCCCCCCCCCCCCCCC1=C(N)C=CC(=C1)O,46.25
C(COC1=C(C=CC=C1)C2=CC=CC=C2)OC3=CC=CC=C3C4=CC=CC=C4,18.46
CCCCSCC,0.00
CC(=O)NC1=NC2=C(C=C1)C(=CC=N2)O,75.11
CC1=C2C=CC(=NC2=NC(=C1)O)N,72.03
CCOC(=O)C1=CN=C2N=C(N)C=CC2=C1O,98.33
CC1=CC(=NC=C1)N=CC2=CC=CC=C2,25.25
C[N+](C)(C)CC1=CC=CC=C1,0.00
C[N+](C)(C)C(=O)C1=CC=CC=C1,17.07
ICCC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,0.00
CC1=CC(=C(C[N+](C)(C)C)C(=C1)C)C,0.00
C[C](O)(CC(O)=O)C1=CC=C(C=C1)[N+]([O-])=O,100.67
CC1=CC=C(C=C1)C(=O)C2=CC=C(Cl)C=C2,17.07
ON=CC1=CC=C(O)C=C1,52.82
CC1=CC(=C(N)C(=C1)C)C,26.02
CC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)[N+]([O-])=O,60.21
CC(O)(C1=CC=CC=C1)C2=CC=CC=C2,20.23
ON=CC1=CC(=CC=C1)[N+]([O-])=O,75.73
OC1=C2C=CC(=CC2=NC=C1[N+]([O-])=O)Cl,76.26
CC1=CC=CC2=NC=C(C)C(=C12)Cl,12.89
CCC(CC)([CH](OC(N)=O)C1=CC=CC=C1)C2=CC=CC=C2,52.32
ON=C(CC1=CC=CC=C1)[CH](C#N)C2=CC=CC=C2,56.38
O[CH](CC1=CC=CC=C1)C2=CC=CC=C2,20.23
COC1=CC=C(CC2=CC=C(OC)C=C2)C=C1,18.46
CN(C)[CH](C1=CC=CC=C1)C2=C(C)C=CC=C2,3.24
COC1=CC(=C(N)C(=C1)[N+]([O-])=O)[N+]([O-])=O,121.53
NN=C(C1=CC=CC=C1)C2=CC=CC=C2,38.38
COC1=CC=C(C=C1)C=NO,41.82
C1=CC=C(C=C1)C(N=C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4,12.36
C1=CC=C(C=C1)N=C(C2=CC=CC=C2)C3=CC=CC=C3,12.36
CC1=C(C2=CC=CC=C2)C(=C3C=CC=CC3=N1)O,33.12
CCC1=[O+][Cu]2([O+]=C(CC)C1)[O+]=C(CC)CC(=[O+]2)CC,45.20
OC(=O)[CH](CC1=CC=CC=C1)C2=CC=CC=C2,37.30
CCC1=C(N)C=C(C)N=C1,38.91
CC1=C(C2=CC=CC=C2)C(=C3C=CC=CC3=N1)OC4=CC=CC=C4,22.12
N#C[CH](C(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3,23.79
C[CH](C#N)N(C)C,27.03
CC(=O)[CH]1CC2=C(C=CC=C2)C1=O,34.14
O=S(CC1=CC=CC=C1)CC2=CC=CC=C2,17.07
C[CH](C1=CC=CC=C1)[C](C)(C#N)C2=CC=CC=C2,23.79
CC1=C2CCCCC2=NC(=N1)O,46.01
N(C(C1=CC=CC=C1)C2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4,12.03
OC1=C2C=CC=CC2=C(N=N1)C3=CC=CC=C3,46.01
CC(C)(C(N)=O)C1=CC=CC=C1,43.09
OC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,37.30
CCC[N+](CCC)(CCC)CC1=CC=CC=C1,0.00
CC1=CC(=C(CC(=O)C2=CC=CC=C2)C(=C1)C)C,17.07
COC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,9.23
CCC(CC)(CC)[CH](OC(=O)C1=C(C=CC=C1)C(O)=O)C2=CC=CC=C2,63.60
CC(=O)C(CC1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,17.07
O=S(=O)(CC1=CC=CC=C1)CC2=CC=CC=C2,34.14
CC(C)(C)OC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2,26.30
N#CC(CC1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,23.79
CC(=CC1=CC=CC=C1)C2=CC=CC=C2,0.00
N#C[CH](CC1=CC=CC=C1)C2=CC=CC=C2,23.79
C[C](O)([CH](C(O)=O)C1=CC=CC=C1)C2=CC=CC=C2,57.53
C[CH]([CH](C(O)=O)C1=CC=CC=C1)C2=CC=CC=C2,37.30
ON=CC1=CC=C(Cl)C=C1,32.59
COC(C1=CC=CC=C1)C2=CC=CC=C2,9.23
O=C(NC(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3,29.10
C[N+](C)(CC1=CC=CC=C1)CC2=CC=CC=C2,0.00
C1C(=[O+][Cu]2([O+]=C(CC(=[O+]2)C3=CC=CC=C3)C=CC4=CC=CC=C4)[O+]=C1C5=CC=CC=C5)C=CC6=CC=CC=C6,45.20
ON=CC1=CC2=C(OCO2)C=C1,51.05
CCOC(=O)C(NC(=O)C1=CC=CC=C1)C(=O)OCC,81.70
NC1=CC=C(Cl)N=C1,38.91
C1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3,3.24
CCOC(=O)C1=C(O)C2=CC=C(Cl)C(=C2N=C1)C,59.42
CCN(CC)C(=O)C=CC1=CC=CC=C1,20.31
C[N+](C)(C)CC1=CC=C(C=C1)[N+]([O-])=O,43.14
C[N+](C)(C)CC1=CC=CC(=C1)[N+]([O-])=O,43.14
O=C(C[CH](N1CCCCC1)C2=CC=CC=C2)C3=CC=CC=C3,20.31
COC(N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2,12.47
CN(C)CCC(=O)C1=CC=CC=C1,20.31
CCCCN(CCCC)C(C)=O,20.31
CC1=C(CO)C=CC=C1,20.23
CCN(CC)CCC(=O)OC,29.54
Cl[CH](CC1=CC=CC=C1)C2=CC=CC=C2,0.00
CC(C)CC(=O)CC(C)=O,34.14
CCN(CC)CCC#N,27.03
COC1=CC=C(CC#N)C=C1,33.02
CN(CC1=CC=CC=C1)C2=CC=CC=C2,3.24
COC1=CC=C(C=C1)C(C)(C)C#N,33.02
CCC(CC)([CH](O)C1=CC=CC=C1)C2=CC=CC=C2,20.23
CC(OC(=O)C1=CC=CC=C1)=CC2=CC=CC=C2,26.30
CCN(CC)C(C)=O,20.31
CCCCO[CH](N1CCCCC1)C2=CC=CC=C2,12.47
CCCCCCCCN(CC)CC,3.24
CCO[CH](C)C1=CC=CC=C1,9.23
CCN(CC)C(=O)CC,20.31
CCCCOC(OCCCC)C1=CC=CC=C1,18.46
C[Si](C)(C)CC1=CC=CC=C1,0.00
CCN(CC)CCCCCCNC1=C2C=CC(=CC2=NC=C1)Cl,28.16
CC(=O)C1=CC(=C(O)C(=C1)C)C,37.30
CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N(CC)CC,63.68
CC(=O)C1=CC=NC=C1,29.96
CC1=C(C)C(=C(C[N+](C)(C)C)C(=C1)C)C,0.00
OCC(F)(F)C(F)F,20.23
OCC(F)(F)C(F)(F)C(F)(F)C(F)F,20.23
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F,20.23
FC(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F,52.60
CC(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F,52.60
CC(C)(C)O[Si](OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)OC(C)(C)C,36.92
FC(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)C1=C(C=CC=C1)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F,52.60
CN1C2=C(SC3=C1C=CC=C3)C=CC=C2,3.24
CCN1C2=C(SC3=C1C=CC=C3)C=CC=C2,3.24
CCN1C2=C(C=CC=C2)[S](=O)C3=C1C=CC(=C3)[N+]([O-])=O,63.45
CN1C2=C(C=CC=C2)S(=O)C3=C1C=CC=C3,20.31
ClCC(=O)C1=CC2=C(SC3=CC=CC=C3N2)C=C1,29.10
CC[N+]([O-])(CC)CCCN1C2=C(C=CC=C2)S(=O)C3=C1C=CC=C3,43.37
COC(=O)C1=C2NC3=CC=CC=C3SC2=CC=C1,38.33
CC(=O)N1C2=C(SC3=C1C=C(C=C3)C(=O)CCl)C=CC=C2,37.38
CC(=O)N1C2=C(SC3=C1C=CC4=C3C=CC=C4)C=CC=C2,20.31
S1C2=CC3=CC=CC=C3C=C2N=C1C4=CC=CC=C4,12.89
O=C1CSC2=C(N1)C=CC=C2,29.10
C1CN(CCO1)[Se][Se]N2CCOCC2,24.94
CCN(CC)N=O,32.67
CCCN(CCC)N=O,32.67
CC(C)CN(CC(C)C)N=O,32.67
CCCCN(CC)N=O,32.67
CCCC[CH](CC)CN(C[CH](CC)CCCC)N=O,32.67
CN(N=O)C1=CC=CC=C1,32.67
O=NN1CCCCC1,32.67
O=NN1CCOCC1,41.90
CCCCOC(=O)C=CC(=O)OCCCC,52.60
OC(=O)CBr,37.30
OC(=O)CCl,37.30
OC(=O)C=CC(=O)C1=CC=CC=C1,54.37
NC1=C(C=CC=C1)C(O)=O,63.32
OP(O)(=O)C1=CC=CC=C1,57.53
OS(=O)(=O)C1=CC=CC=C1,54.37
NC1=C(C=CC=C1)S(O)(=O)=O,80.39
OS(=O)(=O)C1=CC(=C(Cl)C(=C1)[N+]([O-])=O)[N+]([O-])=O,140.65
OC(=O)C1=CC=CC=C1,37.30
OC(=O)C1=C(Cl)C=C(C=C1)[N+]([O-])=O,80.44
CCCCC(=CC1=CC(=C(O)C(=C1)Cl)Cl)C(O)=O,57.53
OC(=O)C(CC1=CC=CC=C1)=CC2=CC(=C(O)C(=C2)I)I,57.53
CCCCC(=CC1=CC(=C(O)C(=C1)I)I)C(O)=O,57.53
CCCCCCC(=CC1=CC=C(O)C=C1)C(O)=O,57.53
OC(=O)C(=CC1=CC(=C(O)C(=C1)Br)Br)C2=CC=C(I)C=C2,57.53
OC(=O)C(=CC1=CC(=C(O)C(=C1)Cl)Cl)C2=CC=C(I)C=C2,57.53
OC(=O)C(=CC1=CC(=C(O)C(=C1)I)I)C2=CC=C(I)C=C2,57.53
CC(=CC1=CC=C(O)C=C1)C(O)=O,57.53
OC(=O)C(=CC1=C(O)C(=CC(=C1)Br)Br)C2=CC=CC=C2,57.53
OC(=O)C(=CC1=CC(=C(O)C(=C1)Br)Br)C2=CC=CC=C2,57.53
OC(=O)C(=CC1=CC(=C(O)C(=C1)Cl)Cl)C2=CC=CC=C2,57.53
OC(=O)C(=CC1=CC=CC(=C1)O)C2=CC=CC=C2,57.53
NC1=CC(=C(C=C1)C=CC2=C(C=C(N)C=C2)S(O)(=O)=O)S(O)(=O)=O,160.78
OS(=O)(=O)CCS(O)(=O)=O,108.74
O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O,127.45
OCC(O)=O,57.53
CC(C)[CH](Br)C(O)=O,37.30
NC1=C2C=CC=CC2=C(C=C1)S(O)(=O)=O,80.39
CCOC(=O)N(C1=CC=CC=C1)C2=CC3=C(C=C2)C(=CC(=C3)S(O)(=O)=O)O,104.14
CCOP(=O)(NC1=CC(=CC=C1)Cl)OCC,47.56
OC(=O)C1=CC=CC=N1,50.19
C[CH](Br)C(O)=O,37.30
C[CH](Cl)C(O)=O,37.30
OC(=O)CCCl,37.30
OC(=O)[CH](Br)CBr,37.30
OC(=O)C1=NC(=CC=C1)C(O)=O,87.49
OC(=O)C1=CC=C(N=C1)C(O)=O,87.49
OC(=O)C1=C(C=NC=C1)C(O)=O,87.49
CC(=O)C(O)=O,54.37
OC(=O)C1=C(O)C=CC=C1,57.53
OC(=O)C1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O,143.81
OC(=O)C1=C(O)C(=CC=C1)[N+]([O-])=O,100.67
OC(=O)C1=CC(=CC=C1O)[N+]([O-])=O,100.67
CCC[CH](Br)C(O)=O,37.30
C[CH]1C[CH](C)C(=O)[CH](C1)[CH](O)CC2CC(=O)NC(=O)C2,83.47
C[CH]1OC=C2C(=C(C(O)=O)C(=O)C(=C2[CH]1C)C)O,83.83
CCCCOC(N)=O,52.32
CC1=C(NC(=O)OCCCl)C=CC=C1,38.33
ClCCOC(=O)NC1=CC=CC=C1,38.33
CCOC(=O)NCC=C,38.33
CC1=CC=C(S)C=C1,0.00
[O-][N+](=O)C1=CC(=C(SSC2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O)C=C1)[N+]([O-])=O,172.56
OC1(CCCC1)C#CC2(O)CCCC2,40.46
O=C(C1=CC=CC=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4,17.07
CNCC(N)=O,55.12
O=C(C=CC1=CN=CC=C1)C2=CC=CC=C2,29.96
O=C(C=CC1=NC=CC=C1)C2=CC=CC=C2,29.96
C[CH]([CH](O)C1=CC=CC=N1)C(=O)C2=CC=CC=C2,50.19
CC[C](C)(O)C#C[C]1(O)CCCC[CH]1C,40.46
CC(=O)NC1=CC(=CC(=C1)C)C,29.10