-1 O(C(=O)c1ccc(N)cc1)CCC     0.550
+2 CCCO    -0.145
*3 ClC1=C(NC2NCC=N2)C(=CC=C1)Cl     0.110
+4 ClCCCl    -0.140
*5 Oc1ccccc1C(=O)NCC(O)=O    -0.440
#6 OCC(CC)C     0.038
+7 S(C(N)=N)C    -0.602
#8 O(CC(O)CNC(C)(C)C)c1c2CCC(=O)Nc2ccc1    -0.400
-9 CC1(C(=O)NC(=O)N(C1=O)C)C2=CCCCC2     0.082
+10 O(C(c1ccccc1)c1ccccc1)CCN(C)C     1.260
-11 CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O    -1.165
#12 O1C(C=CC1N1C=C(C)C(=O)NC1=O)CO    -0.482
#13 Fc1cc2onc(c2cc1)C1CCN(CC1)CCC=1C(=O)N2C(=NC=1C)C(O)CCC2    -0.670
*14 FCCCn1ccnc1[N+](=O)[O-]    -0.240
#15 O(C(=O)C)CCCC     0.277
*16 o1nc(c2c1cccc2)-c1ccccc1C(N)CC=C     0.000
#17 O1C(CO)C(N[NH+]=[N-])CC1N1C=C(C)C(=O)NC1=O    -0.720
+18 O(C(=O)C)CCC(C)C     0.554
+19 O=C1NC(=O)NC(=O)C1(CCC)CC     0.086
+20 O(C(C)(C)C)C     0.360
+21 O(C(=O)C)CCCCC     0.400
*22 C(C(F)(F)F)(F)Br     0.270
-23 C(Cl)(Cl)Cl     0.252
#24 Cl\C=C\Cl     0.040
-25 CN1C=NC2=C1C(=O)N(C(=O)N2)C     0.060
+26 Clc1cc2NC(=O)N(c2cc1)C1CCN(CC1)CCCN1c2c(NC1=O)cccc2    -0.850
*27 c1c(C)c(ccc1C)C     0.160
#28 FC1CC(OC1CO)N1C=C(C)C(=O)NC1=O    -0.590
*29 FC(F)(F)C(OCF)C(F)(F)F     0.300
*30 CC(C)CC1=CC=C(C=C1)C(C)C(=O)O    -0.180
+31 O(C(C)(c1ccccc1)c1ncccc1)CCN(C)C     0.640
-32 s1cc(nc1NC(N)=N)C    -0.040
#33 O=C(Nc1c(cccc1C)C)CN(CC)CC     0.340
+34 S(Cc1ncccc1)CCNc1[nH]cc(Cc2ccccc2)c1[N+](=O)[O-]    -0.120
*35 S(Cc1oc(cc1)CN(C)C)CCNc1[nH]cc(Cc2ccccc2)c1[N+](=O)[O-]    -0.730
#36 Ic1ccc(N2CCN(CC2)CCCCCC)cc1     1.010
+37 s1ccnc1CCN    -0.420
#38 CN1C2=C(C(=O)N(C1=O)C)NC=N2    -0.341
-39 Oc1c2NC(=O)Cc2c(cc1)CCN(CCC)CCC    -0.430
-40 OC(COCF)C[N]1C=CN=C1[N+]([O-])=O    -0.010
+41 CCC(C)CC     1.010
*42 s1cc(nc1N=C(N)N)CSCCNC(NC)=NC#N    -0.820
-43 CCC1(C(=O)NC(=O)NC1=O)CCC(C)C     0.040
-44 C=COCC(F)(F)F     0.130
#45 CC1=CC=CC=C1     0.360
*46 [O-][n+]1ccc(cc1)\C=[N+](\[O-])/C(C)(C)C    -0.380
*47 C1CCN(CC1)CC2=CC(=CC=C2)OCCCNC3=NC4=CC=CC=C4S3     0.140
*48 O(CC(O)CNC(C)C)c1cc(ccc1)C     0.280
-49 CC1CCCC1     0.930
-50 CCCC(C)C1(C(=O)NC(=O)NC1=O)CC     0.125
+51 Cl\C=C/Cl    -0.130
+52 Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(O)=O)c1C    -1.260
#53 OCCCCC     0.203
+54 ClC(Cl)(Cl)CCl     0.330
#55 O(C(C)(C)C)CC     0.220
-56 ClCCN(CCCl)c1ccc(cc1)CCCC(O)=O    -1.700
#57 O(C(CC)(C)C)C     0.170
#58 O(C(=O)C)CC     0.003
*59 CN1N(C2=CC=CC=C2)C(=O)C(=C1C)F    -0.050
*60 CC1=CC(=O)N(N1C)C2=CC=CC=C2    -0.114
+61 O=C(NCCCOC1=CC=CC(=C1)CN2CCCCC2)C3=CC=CC=C3    -0.240
-62 OC1CCC2(C3C(CCC2C1(C)C)(C)C1(C(C2CC(CCC2(CC1)C)(C(O)=O)C)=CC3=O)C)C    -1.398
*63 BrCCC     0.270
+64 OC(=O)c1ccc(cc1)-c1ccccc1    -1.260
#65 O=C(NC(CC)c1ccccc1)c1c2c(nc(-c3ccccc3)c1C)cccc2     0.300
+66 n1ccccc1CCN(C)C    -0.060
-67 CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3    -0.520
-68 N#CC=C    -0.400
*69 C(C(F)(F)F)(OC(F)F)Cl     0.338
*70 CC(=O)C    -0.150
*71 C=C     0.305
-72 N(C(Cc1ccccc1)C)C     0.923
-73 OCC#C    -0.230
#74 Ic1cc(ccc1N)-c1sc2cc(O)ccc2n1     0.176
+75 Brc1cc(C)c(nc1)CCCCNC=1NC(=O)C(=CN=1)Cc1ccc(nc1)C    -1.880
+76 CCO    -0.160
+77 CC(C)O    -0.150
-78 CC1=C(N=CN1)CSCCNC(=NC)NC#N    -1.420
*79 O(C(=O)C)c1ccccc1C(O)=O    -0.500
#80 c1ccccc1C(C)(C)C     0.430
+81 ClCCl    -0.284
#82 FC(F)(F)c1cc(ncc1)N1CCN(CC1)CCCCN1CCCC1=O     0.160
*83 O(CC)c1ccccc1C(=O)N    -0.046
-84 CCOCC     0.000
+85 CCCC(C)C     0.970
*86 O1CC1     0.010
-87 BrC(C)C     0.560
#88 O=C(CCC)C    -0.010
#89 O(CC(O)CNC(C)C)c1c2c([nH]cc2)ccc1    -0.135
+90 ClC(Cl)C    -0.280
#91 CC1=CC=CC=C1C     0.390
-92 Clc1ccc(cc1)C(F)(F)F     0.170
*93 CC1=CC=C(C=C1)C     0.347
-94 O(C(C)C)C(=O)C     0.399
-95 O1CCc2c([nH]c3c2cccc3CC)C1(CC(O)=O)CC    -1.423
#96 O=C1NC2(CCCC2)C(=O)NC1C    -0.260
+97 O=C1NC(=O)NC(=O)C1(CCCCCC)CC     0.364
#98 C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3    -0.055
*99 C1=CC=CC=C1     0.350
+100 CCCC(C)CC     0.900
*101 C1CN=C(N1)NC2=C(C=CC=C2Cl)Cl     0.110
*102 O1c2c(OC1)cc1N(OC)C=C(C(O)=O)C(=O)c1c2    -0.921
*103 O=C1NC(=O)NC(=O)C1(CC)CC    -0.137
#104 S(CCF)C(N)=N    -0.275
*105 CC1=CC(=CC=C1)C     0.258
#106 [O-]\[N+](=C\c1ccccc1)\C(C)(C)C     0.050
-107 CCC(C)N1CCN(CC1)C2=CC=C(I)C=C2     1.380
-108 O(CCN(C)C)c1ccc(cc1)C(=C(CC)c1ccccc1)c1ccccc1     0.922
#109 S=C(NC1CCCCC1)N1CCC(CC1)c1nc[nH]c1    -0.160
+110 CCC(C)(C)C     1.039
*111 OC(CC)(C)C     0.070
+112 Ic1ccc(cc1CN1CCCCC1)CN1CCCCC1     0.980
*113 O=C(N(C1CCN(CC1)CCc1ccccc1)c1ccccc1)CC     0.578
+114 IC=CCN1CCC(CC1)COc1ccc(cc1)C#N     1.132
#115 BrC(Cl)CC(F)(F)F     0.350
*116 N(Cc1c2c(ccc1)cccc2)(CC=CC#CC(C)(C)C)C     0.087
-117 C1CCCCC1C     0.960
+118 O1C=C(C(=O)c2c1cc(O)cc2)c1ccc(O)cc1    -0.150
-119 O(CCCNC(=O)C)c1cc(ccc1)CN1CCCCC1    -0.460
-120 O(C(=O)c1ccc(N)cc1)CC     0.270
+121 O=C1NC(=O)NC(=O)C1(CCCCCCCC)CC     0.241
*122 [O-][N+](=Cc1ccccc1)C(C)(C)C     0.050
+123 C     0.035
-124 CN(C)CC1=CC=C(CSCCNC2=C(C=C[NH]2)[N+]([O-])=O)O1    -1.120
*125 O=C1NCNC(=O)C1(CC)c1ccccc1    -0.070
#126 OC(CC(=O)N)(CC)c1ccccc1     0.040
#127 O(C(=O)c1ccc(N)cc1)CCN(CC)CC     0.050
-128 O=C1NC(=O)N(c2ncn(c12)C)C    -0.290
*129 FC(F)(F)c1ccc(OC(CCNC)c2ccccc2)cc1     0.360
#130 O(C(=O)C)CCC     0.120
-131 CCCCC(C)C     0.860
-132 n1ccccc1CCNC    -0.300
+133 Clc1ccccc1-c1nc(cc2c1cccc2)C(=O)N(C(CC)C)C     0.480
#134 BrC(F)CC(F)(F)F     0.270
#135 CCCCC     0.750
*136 N1(CCCCC1)C1(CCCCC1)c1ccccc1     0.500
#137 O=C1c2ccc(nc2N(C=C1C(O)=O)CC)C    -0.658
+138 CCC#CC(C)C1(C(=O)NC(=O)N(C1=O)C)CC=C    -0.060
+139 CCC1=CC=CC=C1     0.229
-140 OC(CCN1CCCCC1)(C1C2CC(C1)C=C2)c1ccccc1     0.845
-141 Oc1c(cccc1C(C)C)C(C)C     0.697
#142 c1ccccc1C=C     0.450
+143 CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O     0.640
-144 Oc1ccccc1C(O)=O    -1.120
#145 N1CCCc2c1cccc2     0.660
#146 CN(C)CC1=CC=NC(=C1)C2=CC(=CC=C2)NC3=C(C=C[NH]3)[N+]([O-])=O    -0.280
#147 Brc1cccnc1CSCCNc1[nH]ccc1[N+](=O)[O-]    -0.670
#148 C=COC=C     0.130
#149 S(Cc1ncccc1)CCNc1[nH]ccc1[N+](=O)[O-]    -0.660
-150 CCN1CN(C2=CC=C(Br)C=C2)C3(CCN(CCCC(=O)C4=CC=C(F)C=C4)CC3)C1=O    -0.430
#151 CN(C)CC1=CC=C(O1)C2=CC=CC(=C2)NC3=C(C=C[NH]3)[N+]([O-])=O    -0.270
#152 OC1(CCC2C3C(C4=C(CC3C)CC(=O)CC4)CCC12C)C#C     0.400
-153 Brc4ccc(N3C2(CCN(CCCC(c1ccc(F)cc1)=O)CC2)C(N(C3)C)=O)cc4    -0.550
*154 s1ccnc1NCCCOc1cc(ccc1)CN1CCCCC1     0.440
*155 o1c2c(nc1NCCCOc1cc(ccc1)CN1CCCCC1)cccc2     0.220
-156 O(C(=O)C)CC(C)C     0.450
+157 Fc1ccc(cc1)C(=O)CCCN1CCC2(N(CN(C)C2=O)c2ccccc2)CC1     0.460
+158 s1cc(nc1N=C(N)N)-c1cc(N)ccc1    -1.150
-159 CC(=O)NC1=CC(=CC=C1)C2=CSC(=N2)N=C(N)N    -1.570
#160 OC     0.020
*161 CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C     0.000
*162 CCCCCC     0.770
-163 C1C(C)C(CCC1C)C     1.020
+164 CN(C)CCN(CC1=CC=C(C=C1)OC)C2=CC=CC=N2     0.493
+165 O=C1N(C)C(=O)N(C2=NC=NC12)C    -0.299
-166 O(C(=O)Nc1ccccc1)c1cc2c(N(C3N(CCC23C)C)C)cc1     1.000
+167 S=C1NC(=O)C(C(CCC)C)(CC)C(=O)N1    -0.142
-168 C1CCCCC1     1.015
-169 C1CN(CCC1(C2=CC=C(C=C2)Br)O)CCCC(=O)C3=CC=C(C=C3)F     1.380
#170 O(C)c1cc2c(nccc2C(O)C2C3CC(C(C2)CC3)C=C)cc1     0.100
+171 O=C1N(C)C(CC1)c1cccnc1    -0.348
*172 s1cc(nc1NC(N)=N)-c1ccccc1    -0.180
-173 CC(C)CO    -0.170
#174 FCCCCCCCCn1ccnc1[N+](=O)[O-]    -0.170
+175 O(CCCNc1ncccc1)c1cc(ccc1)CN1CCCCC1     0.690
*176 CCC(=O)C    -0.080
+177 CN(C)CC1=CC=C(CSCCNC2=NC=C(CC3=CN=C(C)C=C3)C(=O)N2)O1    -1.060
#178 n1cc(ccc1)C1N(CCC1)C     0.236
+179 ClC(Cl)CCl    -0.100
-180 CCCCCC1(CC)C(=O)NC(=O)NC1=O     0.086
+181 O(C(=O)c1ccc(N)cc1)CCCC     0.420
#182 O(C(=O)C)C    -0.134
#183 CC(=O)NC1=CC=C(C=C1)O    -0.330
+184 ClC=C(F)F    -0.020
+185 OC(C(O)C(O)CO)C(O)CO    -1.600
-186 ClCCN(CCCl)c1ccc(cc1)CCCC(OC(C)(C)C)=O     1.000
*187 FC(F)(F)c1c2nc(cc(c2ccc1)C(O)C1NCCCC1)C(F)(F)F     0.630
*188 CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F    -0.020
#189 O=C1NC(=O)NC(=O)C1(CCCCCCC)CC     0.017
+190 CN1C=NC2=C1C(=O)N(C(=O)N2C)C    -0.033
+191 O(C)c1cc(ccc1OC)C(C(C)C)(CCCN(CCc1cc(OC)c(OC)cc1)C)C#N    -0.640
*192 O=C1NC(=O)NC(=O)C1(CC)C    -0.222
+193 O(CCCO)c1cc(ccc1)CN1CCCCC1    -0.020
+194 [nH]1nc(nc1N)-c1cc(ncc1)N(C)C    -1.170
*195 Oc1ccc(cc1)C(C)(C)c1ccc(O)cc1    -0.120
+196 O(c1cc(ccc1OC)C1CC(=O)NC1)C1CCCC1     0.610
-197 C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F     1.340
*198 O=C1Nc2c(C1)c(ccc2)CCN(CCC)CCC     0.250
*199 C(C(F)(F)F)(Cl)Br     0.300
*200 CCC(C)NC1=CC(=C(I)C=C1)NC(C)CC     0.640
+201 CN1CN(C2=CC=CC=C2)C3(CCN(CCCC(=O)C4=CSC(=C4)I)CC3)C1=O    -0.250
#202 CN(C)CC1=CC=C(O1)SCCNC2=C(C(=C[NH]2)CC3=CC=CC=C3)[N+]([O-])=O    -0.730
-203 CNC(C[N+]([O-])=O)=NCCSC1=CC=C(CN(C)C)O1    -1.230
-204 CCCN(CCC)CCC1=CC(=C2NC(=O)CC2=C1)O    -0.430
*205 OC(=O)C1=C(NCCSCC2=C(Br)C=CC=N2)[NH]C=C1    -0.670
-206 COC1=CC2=C(C=C1CNC3C4CCN(C4)C3C(C5=CC=CC=C5)C6=CC=CC=C6)N(CC2)[S](C)(=O)=O    -1.000
*207 CC(C)OC1=CC2=C(C=C1CNC3CCCNC3C4=CC=CC=C4)N=C(C)S2     0.320
*208 Ic1c(NC(C)CC)cc(NC(C)CC)cc1     0.640
+209 FCCC2=CC(N)=C(C=C2)SC1=CC=CC=C1N(C)C     0.548
*210 S(CCNc1[nH]ccc1[N+](=O)[O-])c1oc(cc1)CN(C)C    -1.120
#211 CN(C)Cc1ccc(o1)SCCNc2c(N(=O)=O)cc[nH]2    -1.120
#212 CN(C)Cc1ccc(o1)SCCNc2c(N(=O)=O)c(Cc3ccccc3)c[nH]2    -0.730
+213 Clc1cc(OC2CCN(CC2)CCC2N(S(=O)(=O)c3cc4[nH]ccc4cc3)CCC2)ccc1    -0.046
*214 Ic1ccc(NC(CC)C)cc1NC(CC)C     0.640
-215 O=[N+]([O-])C1=CC=NC1Nc1cc(ccc1)-c1nccc(c1)CN(C)C    -0.280
*216 S(CCNc1[nH]cc(Cc2ccccc2)c1[N+](=O)[O-])c1oc(cc1)CN(C)C    -0.730
#217 S(Cc1ncccc1)CCNC1N=CC=C1[N+](=O)[O-]    -0.660
-218 S(Cc1oc(cc1)CN(C)C)CCNC1N=CC=C1[N+](=O)[O-]    -1.120
-219 o1c(ccc1CN(C)C)-c1cc(NC2N=CC=C2[N+](=O)[O-])ccc1    -0.270
+220 C(CNC1=NCCS1)COC1=CC(CN2CCCCC2)=CC=C1     0.440
#221 [O-][N+](C1=CC=NC1NCCSCc2ncccc2Br)=O    -0.670
*222 [O-][N+](C1=CC=NC1NCCSCc2ccccn2)=O    -0.660
-223 CN(C)Cc1oc(CSCCNC2C([N+]([O-])=O)=CC=N2)cc1    -1.120
*224 CN(C)Cc1ccc(c2cccc(NC3C([N+]([O-])=O)=CC=N3)c2)o1    -0.270
*225 CN(C)Cc1ccnc(c2cccc(NC3C([N+]([O-])=O)=CC=N3)c2)c1    -0.280
-226 ClC1=CC=CC(OC2CCN(CCC3CCCN3S(C4=CC(N([H])C=C5)=C5C=C4)(=O)=O)CC2)=C1    -0.046
*227 IC1=C(C=C(C=C1)NC(CC)C)NC(CC)C     0.640
+228 IC1=CC(C(CCCN4CCC2(CC4)C(N(CN2C3=CC=CC=C3)C)=O)=O)=CS1    -0.254
#229 CN(CC1=CC=C(SCCNC2=C(C(CC3=CC=CC=C3)=CN2)N(=O)=O)O1)C    -0.730
*230 CCCCCCC     0.810
-231 CCCC(CCC)C(=O)O    -0.220
