#50-00-0 O=C     0.350
-50-02-2 O=C1C=CC3(C(=C1)CCC2C4CC(C)C(O)(C(=O)CO)C4(C)(CC(O)C23(F)))(C)     1.890
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#50-06-6 O=C2NC(=O)C(c1ccccc1)(C(=O)N2)CC     1.470
-50-07-7 O=C(OCC4C=1C(=O)C(N)=C(C(=O)C=1N3CC2NC2C34(OC))C)N    -0.400
-50-11-3 O=C1NC(=O)C(C(=O)N1C)(CC)CC     1.150
*50-12-4 O=C2NC(c1ccccc1)(C(=O)N2C)CC     1.690
-50-18-0 O=P1(OCCCN1)N(CCCl)CCCl     0.630
*50-21-5 O=C(O)C(O)C    -0.720
+50-22-6 O=C3C=C2CCC1C4CCC(C(=O)CO)C4(C)(CC(O)C1C2(C)CC3)     1.940
+50-23-7 O=C3C=C2CCC1C4CCC(O)(C(=O)CO)C4(C)(CC(O)C1C2(C)CC3)     1.610
+50-24-8 O=C1C=CC3(C(=C1)CCC2C4CCC(O)(C(=O)CO)C4(C)(CC(O)C23))(C)     1.620
*50-27-1 Oc1ccc2c(c1)CCC3C2CCC4(C)(C(O)C(O)CC34)     2.450
+50-28-2 Oc1ccc2c(c1)CCC3C2CCC4(C)(C(O)CCC34)     4.010
+50-29-3 c1cc(ccc1C(c2ccc(cc2)Cl)C(Cl)(Cl)Cl)Cl     6.910
*50-30-6 O=C(O)c1c(cccc1Cl)Cl     2.230
-50-32-8 c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45     6.130
*50-35-1 O=C3NC(=O)C(N2C(=O)c1ccccc1C2(=O))CC3     0.330
#50-36-2 O=C(OC2CC1N(C)C(CC1)C2(C(=O)OC))c3ccccc3     2.300
*50-37-3 O=C(N(CC)CC)C4C=C3c2cccc1[nH]cc(c12)CC3N(C)C4     2.950
+50-47-5 c1ccc3c(c1)N(c2ccccc2CC3)CCCNC     4.900
*50-48-6 c1ccc3c(c1)C(=CCCN(C)C)c2ccccc2CC3     4.920
*50-49-7 c1ccc3c(c1)N(c2ccccc2CC3)CCCN(C)C     4.800
-50-52-2 c1ccc3c(c1)N(c2cc(ccc2S3)SC)CCC4N(C)CCCC4     5.900
-50-67-9 Oc1ccc2[nH]cc(c2(c1))CCN     0.210
+50-70-4 OCC(O)C(O)C(O)C(O)CO    -2.720
#50-71-5 O=C1NC(=O)C(=O)C(=O)N1    -1.840
#50-78-2 O=C(O)c1ccccc1(OC(=O)C)     1.190
*50-79-3 O=C(O)c1cc(ccc1Cl)Cl     2.820
-50-85-1 O=C(O)c1ccc(cc1(O))C     2.990
+50-86-2 O=C(O)c1ccc(cc1(O))NC(=O)C     1.620
*50-89-5 O=C1NC(=O)N(C=C1C)C2OC(CO)C(O)C2    -0.930
*50-91-9 O=C1NC(=O)N(C=C1(F))C2OC(CO)C(O)C2    -1.160
+51-03-6 O1c2cc(c(cc2(OC1))CCC)COCCOCCOCCCC     4.750
-51-06-9 O=C(NCCN(CC)CC)c1ccc(N)cc1     0.880
-51-12-7 O=C(NNCCC(=O)NCc1ccccc1)c2ccncc2     0.870
*51-17-2 n1c[nH]c2ccccc12     1.320
+51-28-5 O=[N+]([O-])c1ccc(O)c(c1)[N+](=O)[O-]     1.670
#51-34-3 O=C(OC1CC3N(C)C(C1)C2OC23)C(c4ccccc4)CO     0.980
+51-35-4 O=C(O)C1NCC(O)C1    -3.170
*51-36-5 O=C(O)c1cc(cc(c1)Cl)Cl     3.000
+51-41-2 Oc1ccc(cc1(O))C(O)CN    -1.240
-51-43-4 Oc1ccc(cc1(O))C(O)CNC    -1.370
-51-44-5 O=C(O)c1ccc(c(c1)Cl)Cl     3.250
+51-45-6 n1c[nH]cc1CCN    -0.700
+51-55-8 O=C(OC2CC1N(C)C(CC1)C2)C(c3ccccc3)CO     1.830
-51-61-6 Oc1ccc(cc1(O))CCN    -0.980
#51-66-1 O=C(Nc1ccc(OC)cc1)C     1.030
+51-75-2 N(C)(CCCl)CCCl     0.910
*51-79-6 O=C(OCC)N    -0.150
-52-01-7 O=C1OC3(CC1)(CCC2C5C(CCC23(C))C4(C(=CC(=O)CC4)CC5SC(=O)C)(C))     2.520
*52-24-4 N1(CC1)P(N2CC2)(N3CC3)=S     0.530
+52-31-3 O=C1NC(=O)C(C(=O)N1)(C2=CCCCC2)CC     1.770
#52-43-7 O=C1NC(=O)C(C(=O)N1)(CC=C)CC=C     1.150
+52-44-8 O=C1NC(=O)C2(C(=O)N1)(CCCCC2)     0.910
+52-45-9 O=C1NC(NC(=O)C12(CCCCC2))=S     1.780
+52-52-8 O=C(O)C1(N)(CCCC1)    -2.280
-52-53-9 N#CC(c1ccc(OC)c(OC)c1)(CCCN(C)CCc2ccc(OC)c(OC)c2)C(C)C     3.790
-52-68-6 O=P(OC)(OC)C(O)C(Cl)(Cl)Cl     0.510
+52-85-7 O=S(=O)(c1ccc(OP(OC)(OC)=S)cc1)N(C)C     2.230
+52-86-8 O=C(c1ccc(F)cc1)CCCN3CCC(O)(c2ccc(cc2)Cl)CC3     4.300
+52-90-4 O=C(O)C(N)CS    -2.490
-53-03-2 O=C1C=CC4(C(=C1)CCC3C4(C(=O)CC2(C)(C3(CCC2(O)(C(=O)CO)))))(C)     1.460
+53-06-5 O=C4C=C3CCC2C(C(=O)CC1(C)(C2(CCC1(O)(C(=O)CO))))C3(C)CC4     1.470
*53-16-7 O=C2CCC3C4CCc1cc(O)ccc1C4(CCC23(C))     3.130
*53-41-8 O=C2CCC3C4CCC1CC(O)CCC1(C)C4(CCC23(C))     3.690
#53-43-0 O=C2CCC3C4CC=C1CC(O)CCC1(C)C4(CCC23(C))     3.230
+53-70-3 c1ccc5c(c1)ccc4cc3c(ccc2ccccc23)cc45     6.750
*53-79-2 O=C(NC1C(O)C(OC1(CO))n3cnc2c3(ncnc2N(C)C))C(N)Cc4ccc(OC)cc4     0.030
-53-86-1 O=C(O)Cc3c1cc(OC)ccc1n(C(=O)c2ccc(cc2)Cl)c3C     4.270
+54-04-6 O(c1cc(cc(OC)c1(OC))CCN)C     0.780
#54-05-7 n1ccc(NC(C)CCCN(CC)CC)c2ccc(cc12)Cl     4.630
-54-11-5 n1cccc(c1)C2N(C)CCC2     1.170
+54-12-6 O=C(O)C(N)Cc2c[nH]c1ccccc12    -1.060
#54-31-9 O=C(O)c2cc(c(cc2(NCc1occc1))Cl)S(=O)(=O)N     2.030
*54-32-0 O=C(Oc1cc(c(OCCN(C)C)cc1C)C(C)C)C     3.170
*54-42-2 O=C1NC(=O)N(C=C1I)C2OC(CO)C(O)C2    -0.960
-54-49-9 Oc1cccc(c1)C(O)C(N)C    -0.270
#54-80-8 OC(c1ccc2ccccc2(c1))CNC(C)C     3.000
+54-85-3 O=C(NN)c1ccncc1    -0.700
+54-92-2 O=C(NNC(C)C)c1ccncc1     0.370
-55-18-5 O=NN(CC)CC     0.480
-55-21-0 O=C(N)c1ccccc1     0.640
*55-22-1 O=C(O)c1ccncc1     0.320
+55-38-9 O(c1ccc(c(c1)C)SC)P(OC)(OC)=S     4.090
-55-63-0 O=[N+]([O-])OCC(O[N+](=O)[O-])CO[N+](=O)[O-]     1.620
+56-12-2 O=C(O)CCCN    -3.170
*56-23-5 C(Cl)(Cl)(Cl)Cl     2.830
+56-29-1 O=C1NC(=O)C(C(=O)N1C)(C2=CCCCC2)C     1.980
-56-38-2 O=[N+]([O-])c1ccc(OP(OCC)(OCC)=S)cc1     3.830
-56-40-6 O=C(O)CN    -3.210
-56-41-7 O=C(O)C(N)C    -2.910
-56-47-3 O=C(OCC(=O)C2CCC3C4CCC1=CC(=O)CCC1(C)C4(CCC23(C)))C     3.080
+56-49-5 c1ccc5c(c1)ccc3c5(cc2ccc(c4c2c3CC4)C)     6.420
#56-53-1 Oc1ccc(cc1)C(=C(c2ccc(O)cc2)CC)CC     5.070
#56-54-2 OC(c2ccnc1ccc(OC)cc12)C3N4CCC(C3)C(C=C)C4     3.440
+56-55-3 c3ccc4cc2c(ccc1ccccc12)cc4(c3)     5.760
-56-72-4 O=C2Oc1cc(OP(OCC)(OCC)=S)ccc1C(=C2Cl)C     4.130
+56-75-7 O=C(NC(CO)C(O)c1ccc(cc1)[N+](=O)[O-])C(Cl)Cl     1.140
-56-81-5 OCC(O)CO    -1.760
+56-84-8 O=C(O)CC(N)C(=O)O    -3.890
-56-85-9 O=C(O)C(N)CCC(=O)N    -3.640
+56-86-0 O=C(O)CCC(N)C(=O)O    -3.690
+56-87-1 O=C(O)C(N)CCCCN    -3.050
+56-89-3 O=C(O)C(N)CSSCC(N)C(=O)O    -5.080
*56-91-7 O=C(O)c1ccc(cc1)CN     1.030
+57-10-3 O=C(O)CCCCCCCCCCCCCCC     7.170
+57-11-4 O=C(O)CCCCCCCCCCCCCCCCC     8.230
-57-13-6 O=C(N)N    -2.110
-57-15-8 OC(C)(C)C(Cl)(Cl)Cl     2.030
*57-24-9 O=C2N6c1ccccc1C57(CCN4CC3=CCOC(C2)C(C3CC45)C67)     1.930
-57-27-2 Oc5ccc4c1c5(OC2C(O)C=CC3C(N(C)CCC123)C4)     0.890
*57-42-1 O=C(OCC)C2(c1ccccc1)(CCN(C)CC2)     2.720
+57-43-2 O=C1NC(=O)C(C(=O)N1)(CC)CCC(C)C     2.070
-57-44-3 O=C1NC(=O)C(C(=O)N1)(CC)CC     0.650
#57-47-6 O=C(Oc1ccc2c(c1)C3(C)(CCN(C)C3(N2C)))NC     1.580
-57-50-1 OCC2OC(OC1(OC(CO)C(O)C1(O))(CO))C(O)C(O)C2(O)    -3.700
+57-53-4 O=C(OCC(C)(COC(=O)N)CCC)N     0.700
+57-55-6 OCC(O)C    -0.920
#57-63-6 C#CC3(O)(CCC2C4CCc1cc(O)ccc1C4(CCC23(C)))     3.670
-57-66-9 O=C(O)c1ccc(cc1)S(=O)(=O)N(CCC)CCC     3.210
#57-68-1 O=S(=O)(Nc1nc(cc(n1)C)C)c2ccc(N)cc2     0.890
-57-74-9 C2(=C(C3(C1C(CC(C1Cl)Cl)C2(C3(Cl)Cl)Cl)Cl)Cl)Cl     6.160
#57-83-0 O=C4C=C3CCC1C(CCC2(C)(C(C(=O)C)CCC12))C3(C)CC4     3.870
+57-96-5 O=C3N(c1ccccc1)N(c2ccccc2)C(=O)C3CCS(=O)c4ccccc4     2.300
+57-97-6 c1ccc2c(c1)ccc4c2c(c3ccccc3c4C)C     5.800
*58-00-4 Oc1ccc4c(c1(O))c2cccc3c2C(N(C)CC3)C4     2.300
*58-14-0 n1c(nc(c(c1N)c2ccc(cc2)Cl)CC)N     2.690
+58-18-4 O=C4C=C3CCC2C(CCC1(C)(C2(CCC1(O)(C))))C3(C)CC4     3.360
*58-19-5 O=C2CC3CCC1C4CCC(O)C4(C)(CCC1C3(C)(CC2C))     3.990
*58-22-0 O=C4C=C3CCC1C(CCC2(C)(C(O)CCC12))C3(C)CC4     3.320
#58-27-5 O=C1C=C(C(=O)c2ccccc12)C     2.200
-58-37-7 c1ccc3c(c1)N(c2ccccc2S3)CC(N(C)C)CN(C)C     4.760
*58-38-8 c1ccc3c(c1)N(c2cc(ccc2S3)Cl)CCCN4CCN(C)CC4     4.880
#58-39-9 OCCN1CCN(CC1)CCCN4c2ccccc2Sc3ccc(cc34)Cl     4.200
*58-40-2 c1ccc3c(c1)N(c2ccccc2S3)CCCN(C)C     4.550
+58-55-9 O=C2c1[nH]cnc1N(C(=O)N2C)C    -0.030
-58-73-1 O(CCN(C)C)C(c1ccccc1)c2ccccc2     3.270
#58-74-2 n2ccc1cc(OC)c(OC)cc1c2Cc3ccc(OC)c(OC)c3     2.950
-58-89-9 C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl     3.860
*58-90-2 Oc1c(cc(c(c1Cl)Cl)Cl)Cl     4.450
*58-93-5 O=S(=O)(N)c1cc2c(cc1Cl)NCNS2(=O)(=O)    -0.070
-59-05-2 O=C(O)CCC(NC(=O)c1ccc(cc1)N(C)Cc2nc3c(nc2)nc(nc3(N))N)C(=O)O    -1.850
*59-07-4 O=C(O)c1ccc(N)cc1(OCC)     0.990
#59-14-3 O=C1NC(=O)N(C=C1Br)C2OC(CO)C(O)C2    -0.290
-59-26-7 O=C(c1cnccc1)N(CC)CC     0.330
*59-40-5 O=S(=O)(Nc1nc2ccccc2(nc1))c3ccc(N)cc3     1.680
+59-42-7 Oc1cccc(c1)C(O)CNC    -0.310
*59-46-1 O=C(OCCN(CC)CC)c1ccc(N)cc1     2.140
*59-47-2 OCC(O)COc1ccccc1C     1.410
+59-50-7 Oc1ccc(c(c1)C)Cl     3.100
#59-61-0 OC(c1ccc(c(c1)Cl)Cl)CNC(C)C     3.320
*59-63-2 O=C(NNCc1ccccc1)c2noc(c2)C     1.490
-59-66-5 O=C(Nc1nnc(s1)S(=O)(=O)N)C    -0.260
#59-67-6 O=C(O)c1cnccc1     0.360
#59-87-0 O=C(N)NN=Cc1oc(cc1)[N+](=O)[O-]     0.230
*59-89-2 O=NN1CCOCC1    -0.440
+59-92-7 O=C(O)C(N)Cc1ccc(O)c(O)c1    -2.570
+59-98-3 N1=C(NCC1)Cc2ccccc2     2.650
+60-09-3 N(=Nc1ccc(N)cc1)c2ccccc2     3.410
-60-11-7 N(=Nc1ccc(cc1)N(C)C)c2ccccc2     4.580
-60-12-8 OCCc1ccccc1     1.360
+60-17-3 O=C(O)C(N)Cc1ccc(F)cc1    -1.890
-60-18-4 O=C(O)C(N)Cc1ccc(O)cc1    -2.150
#60-29-7 O(CC)CC     0.890
+60-32-2 O=C(O)CCCCCN    -2.950
-60-33-3 O=C(O)CCCCCCCC=CCC=CCCCCC     7.050
*60-34-4 NNC    -1.050
-60-35-5 O=C(N)C    -1.260
#60-51-5 O=C(NC)CSP(OC)(OC)=S     0.780
*60-57-1 O1C2C1C3CC2C4C3C5(C(=C(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl     5.300
+60-80-0 O=C1C=C(N(N1c2ccccc2)C)C     0.380
+60-87-7 c1ccc3c(c1)N(c2ccccc2S3)CC(N(C)C)C     4.810
#60-92-4 O=P3(O)(OCC4OC(n2cnc1c(ncnc12)N)C(O)C4(O3))    -2.960
*60-99-1 O(c1ccc3c(c1)N(c2ccccc2S3)CC(C)CN(C)C)C     4.680
-61-01-8 O(c1ccc3c(c1)N(c2ccccc2S3)CCCN(C)C)C     4.900
*61-32-5 O=C(O)C3N2C(=O)C(NC(=O)c1c(OC)cccc1(OC))C2SC3(C)(C)     1.220
#61-33-6 O=C(O)C3N2C(=O)C(NC(=O)Cc1ccccc1)C2SC3(C)(C)     1.830
*61-54-1 NCCc2c[nH]c1ccccc12     1.550
+61-57-4 O=C1NCCN1c2ncc([N+](=O)[O-])s2     0.950
-61-68-7 O=C(O)c2ccccc2(Nc1cccc(c1C)C)     5.120
#61-72-3 O=C(O)C4N3C(=O)C(NC(=O)c1c(noc1C)c2ccccc2Cl)C3SC4(C)(C)     2.480
-61-78-9 O=C(O)CNC(=O)c1ccc(N)cc1    -0.890
*61-80-3 n1c(oc2ccc(cc12)Cl)N     2.460
#61-82-5 n1c[nH]nc1N    -0.860
-61-90-5 O=C(O)C(N)CC(C)C    -1.520
-62-23-7 O=C(O)c1ccc(cc1)[N+](=O)[O-]     1.890
-62-37-3 O=C(N)NCC(OC)C[Hg]Cl    -0.800
-62-38-4 O=C(O[Hg]c1ccccc1)C     0.710
*62-44-2 O=C(Nc1ccc(OCC)cc1)C     1.580
*62-53-3 Nc1ccccc1     0.900
+62-56-6 NC(N)=S    -1.080
*62-67-9 Oc5ccc4c1c5(OC2C(O)C=CC3C(N(CC=C)CCC123)C4)     1.860
*62-73-7 O=P(OC=C(Cl)Cl)(OC)OC     1.470
*62-75-9 O=NN(C)C    -0.570
-63-05-8 O=C3C=C2CCC1C4CCC(=O)C4(C)(CCC1C2(C)CC3)     2.750
*63-25-2 O=C(Oc1cccc2ccccc12)NC     2.360
-63-68-3 O=C(O)C(N)CCSC    -1.870
+63-74-1 O=S(=O)(N)c1ccc(N)cc1    -0.620
-63-75-2 O=C(OC)C1=CCCN(C)C1     0.350
-63-91-2 O=C(O)C(N)Cc1ccccc1    -1.410
*63-98-9 O=C(N)NC(=O)Cc1ccccc1     0.870
#63-99-0 O=C(N)Nc1cccc(c1)C     1.290
+64-00-6 O=C(Oc1cccc(c1)C(C)C)NC     2.630
+64-04-0 NCCc1ccccc1     1.410
#64-10-8 O=C(N)Nc1ccccc1     0.830
*64-13-1 O(c1ccc(cc1)CC(N)C)C     1.770
#64-17-5 OCC    -0.310
#64-18-6 O=CO    -0.540
*64-19-7 O=C(O)C    -0.170
*64-39-1 O=C(OC2(c1ccccc1)(CC(N(C)CC2(C))C))CC     3.130
-64-77-7 O=C(NCCCC)NS(=O)(=O)c1ccc(cc1)C     2.340
+64-85-7 O=C4C=C3CCC1C(CCC2(C)(C(C(=O)CO)CCC12))C3(C)CC4     2.880
+64-86-8 O=C1C=C3C(=CC=C1(OC))c2c(OC)c(OC)c(OC)cc2CCC3(NC(=O)C)     1.300
+65-23-6 Oc1c(ncc(c1CO)CO)C    -0.770
*65-45-2 O=C(N)c1ccccc1(O)     1.280
+65-46-3 O=C1N=C(N)C=CN1C2OC(CO)C(O)C2(O)    -2.510
+65-49-6 O=C(O)c1ccc(N)cc1(O)     0.890
-65-85-0 O=C(O)c1ccccc1     1.870
#66-25-1 O=CCCCCC     1.780
+66-28-4 O=CC45(CCC(O)CC5(O)(CCC2C4(CCC3(C)(C(C1=CC(=O)OC1)CCC23(O)))))     0.640
-66-71-7 n2cccc3ccc1cccnc1c23     1.780
-66-79-5 O=C(O)C4N3C(=O)C(NC(=O)c1c(noc1C)c2ccccc2)C3SC4(C)(C)     2.380
+66-81-9 O=C1NC(=O)CC(C1)CC(O)C2C(=O)C(C)CC(C)C2     0.550
#66-97-7 O=C1Oc2cc3occc3(cc2(C=C1))     1.670
#67-20-9 O=C2NC(=O)CN2(N=Cc1oc(cc1)[N+](=O)[O-])    -0.470
#67-51-6 n1[nH]c(cc1C)C     1.010
*67-52-7 O=C1NC(=O)CC(=O)N1    -1.470
+67-56-1 OC    -0.770
*67-63-0 OC(C)C     0.050
+67-64-1 O=C(C)C    -0.240
*67-66-3 C(Cl)(Cl)Cl     1.970
+67-68-5 O=S(C)C    -1.350
+67-71-0 O=S(=O)(C)C    -1.410
+67-72-1 C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl     4.140
-67-73-2 O=C1C=CC4(C(=C1)C(F)CC3C5CC2OC(OC2(C(=O)CO)C5(C)(CC(O)C34(F)))(C)C)(C)     2.480
-67-78-7 O=C(OCC(=O)C3(O)(C(OC(=O)C)CC2C4CCC1=CC(=O)C=CC1(C)C4(F)(C(O)CC23(C))))C     1.920
*68-11-1 O=C(O)CS     0.090
-68-12-2 O=CN(C)C    -1.010
+68-22-4 O=C4C=C3CCC2C(CCC1(C)(C2(CCC1(O)(C#C))))C3CC4     2.970
#68-26-8 OCC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C     5.680
-68-35-9 O=S(=O)(Nc1ncccn1)c2ccc(N)cc2    -0.090
-68-36-0 c1cc(ccc1C(Cl)(Cl)Cl)C(Cl)(Cl)Cl     4.620
*68-76-8 O=C1C=C(C(=O)C(=C1N2CC2)N3CC3)N4CC4    -0.130
+68-96-2 O=C4C=C3CCC2C(CCC1(C)(C2(CCC1(O)(C(=O)C))))C3(C)CC4     3.170
#69-23-8 FC(F)(F)c1ccc3c(c1)N(c2ccccc2S3)CCCN4CCN(CCO)CC4     4.360
#69-33-0 OCC3OC(n2ccc1c(ncnc12)N)C(O)C3(O)    -0.800
-69-53-4 O=C(O)C3N2C(=O)C(NC(=O)C(N)c1ccccc1)C2SC3(C)(C)     0.110
+69-72-7 O=C(O)c1ccccc1(O)     2.260
*70-00-8 O=C1NC(=O)N(C=C1C(F)(F)F)C2OC(CO)C(O)C2    -0.460
#70-11-1 O=C(c1ccccc1)CBr     2.190
-70-26-8 O=C(O)C(N)CCCN    -4.220
+70-30-4 Oc1c(cc(c(c1Cc2c(O)c(cc(c2Cl)Cl)Cl)Cl)Cl)Cl     7.540
-70-47-3 O=C(O)C(N)CC(=O)N    -3.820
#70-55-3 O=S(=O)(N)c1ccc(cc1)C     0.820
#70-70-2 O=C(c1ccc(O)cc1)CC     2.030
+71-00-1 O=C(O)C(N)Cc1nc[nH]c1    -3.320
*71-23-8 OCCC     0.250
*71-33-0 O=C1N=CNC(=O)N1    -1.870
#71-36-3 OCCCC     0.880
*71-41-0 OCCCCC     1.510
*71-43-2 c1ccccc1     2.130
#71-55-6 CC(Cl)(Cl)Cl     2.490
-71-63-6 O=C1OCC(=C1)C6CCC7(O)(C8CCC5CC(OC4OC(C)C(OC3OC(C)C(OC2OC(C)C(O)C(O)C2)C(O)C3)C(O)C4)CCC5(C)C8(CCC67(C)))     1.850
-72-14-0 O=S(=O)(Nc1nccs1)c2ccc(N)cc2     0.050
+72-18-4 O=C(O)C(N)C(C)C    -2.260
-72-19-5 O=C(O)C(N)C(O)C    -2.940
-72-43-5 O(c1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)C     5.080
-72-54-8 c1cc(ccc1C(c2ccc(cc2)Cl)C(Cl)Cl)Cl     6.020
*72-55-9 c1cc(ccc1C(c2ccc(cc2)Cl)=C(Cl)Cl)Cl     6.510
*73-24-5 n1cnc2[nH]cnc2(c1N)    -0.070
-73-32-5 O=C(O)C(N)C(C)CC    -1.700
*73-48-3 O=S(=O)(N)c1cc2c(cc1C(F)(F)F)NC(NS2(=O)(=O))Cc3ccccc3     1.890
+74-11-3 O=C(O)c1ccc(cc1)Cl     2.650
-74-82-8 C     1.090
-74-84-0 CC     1.810
#74-85-1 C=C     1.130
-74-86-2 C#C     0.370
#74-87-3 CCl     0.910
+74-88-4 CI     1.510
#74-89-5 NC    -0.570
#74-90-8 N#C    -0.250
*74-95-3 C(Br)Br     1.700
*74-96-4 CCBr     1.610
*74-97-5 C(Cl)Br     1.410
-74-98-6 CCC     2.360
#74-99-7 C#CC     0.940
*75-00-3 CCCl     1.430
+75-03-6 CCI     2.000
#75-04-7 NCC    -0.130
+75-05-8 N#CC    -0.340
-75-07-0 O=CC    -0.340
*75-09-2 C(Cl)Cl     1.250
-75-10-5 FCF     0.200
+75-11-6 C(I)I     2.300
-75-12-7 O=CN    -1.510
+75-15-0 C(=S)=S     1.940
-75-19-4 C1CC1     1.720
*75-21-8 O1CC1    -0.300
*75-25-2 C(Br)(Br)Br     2.400
*75-26-3 CC(C)Br     2.140
#75-27-4 C(Cl)(Cl)Br     2.000
-75-28-5 CC(C)C     2.760
-75-30-9 CC(C)I     2.890
*75-31-0 NC(C)C     0.260
#75-34-3 CC(Cl)Cl     1.790
#75-35-4 C=C(Cl)Cl     2.130
#75-37-6 FC(F)C     0.750
#75-43-4 FC(Cl)Cl     1.550
*75-45-6 FC(F)Cl     1.080
#75-46-7 FC(F)F     0.640
*75-50-3 N(C)(C)C     0.160
+75-52-5 O=[N+]([O-])C    -0.350
*75-56-9 O1CC1C     0.030
*75-63-8 FC(F)(F)Br     1.860
#75-64-9 NC(C)(C)C     0.400
*75-65-0 OC(C)(C)C     0.350
*75-69-4 FC(Cl)(Cl)Cl     2.530
#75-72-9 FC(F)(F)Cl     1.650
*75-73-0 FC(F)(F)F     1.180
-75-74-1 C[Pb](C)(C)C     2.970
+75-76-3 C[Si](C)(C)C     3.240
-75-83-2 CCC(C)(C)C     3.820
#75-84-3 OCC(C)(C)C     1.310
#75-85-4 OC(C)(C)CC     0.890
+75-87-6 O=CC(Cl)(Cl)Cl     0.990
*75-89-8 FC(F)(F)CO     0.410
*75-97-8 O=C(C)C(C)(C)C     1.200
-75-98-9 O=C(O)C(C)(C)C     1.480
+76-01-7 C(C(Cl)(Cl)Cl)(Cl)Cl     3.220
#76-03-9 O=C(O)C(Cl)(Cl)Cl     1.330
*76-06-2 O=[N+]([O-])C(Cl)(Cl)Cl     2.090
#76-13-1 FC(F)(C(F)(Cl)Cl)Cl     3.160
#76-14-2 FC(F)(C(F)(F)Cl)Cl     2.820
*76-16-4 FC(F)(F)C(F)(F)F     2.000
#76-22-2 O=C1CC2CCC1(C)C2(C)(C)     2.560
-76-25-5 O=C1C=CC4(C(=C1)CCC3C5CC2OC(OC2(C(=O)CO)C5(C)(CC(O)C34(F)))(C)C)(C)     2.530
#76-38-0 FC(F)(OC)C(Cl)Cl     2.210
*76-41-5 O=C1CCC5(O)(C4N(C)CCC25(c3c(OC12)c(O)ccc3C4))     0.830
+76-43-7 O=C3C=C2CCC1C4CCC(O)(C)C4(C)(CC(O)C1(F)C2(C)CC3)     2.380
-76-44-8 C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl     6.100
-76-57-3 OC1C=CC5C4N(C)CCC25(c3c(OC12)c(OC)ccc3C4)     1.190
#76-68-6 O=C1NC(=O)C(C(=O)N1)(CC=C)C2C=CCC2     1.510
+76-73-3 O=C1NC(=O)C(C(=O)N1)(CC=C)C(C)CCC     1.970
+76-74-4 O=C1NC(=O)C(C(=O)N1)(CC)C(C)CCC     2.100
+76-75-5 O=C1NC(NC(=O)C1(CC)C(C)CCC)=S     2.850
+76-76-6 O=C1NC(=O)C(C(=O)N1)(CC)C(C)C     0.970
-76-83-5 c1ccc(cc1)C(c2ccccc2)(c3ccccc3)Cl     5.250
+76-84-6 OC(c1ccccc1)(c2ccccc2)c3ccccc3     3.680
-76-87-9 O[Sn](c1ccccc1)(c2ccccc2)c3ccccc3     3.530
#76-93-7 O=C(O)C(O)(c1ccccc1)c2ccccc2     2.300
#76-94-8 O=C2NC(=O)C(c1ccccc1)(C(=O)N2)C     0.910
-76-99-3 O=C(CC)C(c1ccccc1)(c2ccccc2)CC(N(C)C)C     3.930
#77-02-1 O=C1NC(=O)C(C(=O)N1)(CC=C)C(C)C     1.150
-77-06-5 O=C(O)C4C2C1(OC(=O)C2(C)(C(O)C=C1))C5CCC3(O)(C(=C)CC45(C3))     0.240
*77-07-6 Oc1ccc2c(c1)C34(CCN(C)C(C2)C4(CCCC3))     3.110
#77-20-3 O=C(OC2(c1ccccc1)(CCN(C)CC2(C)))CC     2.830
#77-21-4 O=C2NC(=O)C(c1ccccc1)(CC)CC2     1.900
+77-27-0 O=C1NC(NC(=O)C1(CC=C)C(C)CCC)=S     3.230
-77-28-1 O=C1NC(=O)C(C(=O)N1)(CC)CCCC     1.730
-77-30-5 O=C1NC(=O)C(C(=O)N1)(CC)CCCCCC     2.460
*77-32-7 O=C1NC(NC(=O)C1(CC)CC)=S     1.500
-77-36-1 O=C2NC(O)(c1ccc(c(c1)S(=O)(=O)N)Cl)c3ccccc23     0.850
-77-47-4 C=1(C(=C(C(C=1Cl)(Cl)Cl)Cl)Cl)Cl     5.040
-77-65-6 O=C(N)NC(=O)C(CC)(CC)Br     1.540
*77-67-8 O=C1NC(=O)C(C)(C1)CC     0.380
*77-71-4 O=C1NC(=O)C(N1)(C)C    -0.480
#77-81-6 N#CP(=O)(OCC)N(C)C     0.380
#77-92-9 O=C(O)CC(O)(C(=O)O)CC(=O)O    -1.640
-77-99-6 OCC(CO)(CO)CC    -1.480
-78-00-2 CC[Pb](CC)(CC)CC     4.150
-78-27-3 C#CC1(O)(CCCCC1)     1.730
#78-38-6 O=P(OCC)(OCC)CC     0.660
#78-40-0 O=P(OCC)(OCC)OCC     0.800
*78-48-8 O=P(SCCCC)(SCCCC)SCCCC     5.700
-78-51-3 O=P(OCCOCCCC)(OCCOCCCC)OCCOCCCC     3.750
-78-59-1 O=C1C=C(C)CC(C)(C)C1     1.700
+78-62-6 O(CC)[Si](OCC)(C)C     0.610
#78-67-1 N#CC(N=NC(C#N)(C)C)(C)C     1.100
#78-70-6 OC(C=C)(C)CCC=C(C)C     2.970
#78-79-5 C=CC(=C)C     2.420
#78-81-9 NCC(C)C     0.730
+78-82-0 N#CC(C)C     0.460
#78-87-5 CC(CCl)Cl     1.980
+78-93-3 O=C(C)CC     0.290
+78-96-6 OC(C)CN    -0.960
-79-00-5 C(C(Cl)Cl)Cl     1.890
#79-01-6 C(=C(Cl)Cl)Cl     2.420
+79-05-0 O=C(N)CC    -0.660
-79-06-1 O=C(N)C=C    -0.670
+79-07-2 O=C(N)CCl    -0.530
*79-08-3 O=C(O)CBr     0.410
#79-09-4 O=C(O)CC     0.330
#79-10-7 O=C(O)C=C     0.350
*79-11-8 O=C(O)CCl     0.220
*79-14-1 O=C(O)CO    -1.110
#79-20-9 O=C(OC)C     0.180
#79-24-3 O=[N+]([O-])CC     0.180
*79-31-2 O=C(O)C(C)C     0.940
+79-34-5 C(C(Cl)Cl)(Cl)Cl     2.390
*79-41-4 O=C(O)C(=C)C     0.930
#79-43-6 O=C(O)C(Cl)Cl     0.920
*79-46-9 O=[N+]([O-])C(C)C     0.930
-79-60-7 O=C3C=C2CCC1C4CCC(O)(C(=O)CO)C4(C)(CC(=O)C1(F)C2(C)CC3)     1.370
*80-05-7 Oc1ccc(cc1)C(c2ccc(O)cc2)(C)C     3.320
-80-08-0 O=S(=O)(c1ccc(N)cc1)c2ccc(N)cc2     0.970
#80-11-5 O=NN(C)S(=O)(=O)c1ccc(cc1)C     0.580
#80-17-1 O=S(=O)(NN)c1ccccc1    -0.140
-80-26-2 O=C(OC(C)(C)C1CC=C(C)CC1)C     3.960
*80-35-3 O=S(=O)(Nc1nnc(OC)cc1)c2ccc(N)cc2     0.320
#80-40-0 O=S(=O)(OCC)c1ccc(cc1)C     1.810
+80-56-8 C1=C(C)C2CC(C1)C2(C)(C)     4.580
*80-58-0 O=C(O)C(CC)Br     1.420
+80-60-4 O=C(O)C(N)CC    -2.540
-80-62-6 O=C(OC)C(=C)C     1.380
*80-70-6 N=C(N(C)C)N(C)C     0.410
+81-06-1 O=S(=O)(O)c2ccc1ccccc1c2(N)    -0.970
+81-07-2 O=C1NS(=O)(=O)c2ccccc12     0.910
+81-16-3 O=S(=O)(O)c2c(N)ccc1ccccc12    -1.160
*81-20-9 O=[N+]([O-])c1c(cccc1C)C     2.950
-81-25-4 O=C(O)CCC(C)C2CCC3C4C(O)CC1CC(O)CCC1(C)C4(CC(O)C23(C))     2.020
+81-92-5 Oc1ccc(cc1)C(c2ccc(O)cc2)c3ccccc3CO     3.270
+82-05-3 O=C2c1ccccc1c4cccc3cccc2c34     4.810
#82-07-5 O=C(O)C2c3ccccc3(Oc1ccccc12)     2.230
+82-38-2 O=C1c3ccccc3(C(=O)c2c(cccc12)NC)     4.100
-82-45-1 O=C1c3ccccc3(C(=O)c2c(N)cccc12)     3.740
*82-68-8 O=[N+]([O-])c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl     4.640
*82-86-0 O=C1C(=O)c3cccc2cccc1c23     1.950
*83-12-5 O=C2c3ccccc3(C(=O)C2(c1ccccc1))     2.900
+83-25-0 O=C2N(c1ccccc1)C(=O)CC2     0.060
+83-32-9 c2cc1cccc3c1c(c2)CC3     3.920
#83-34-1 c1ccc2c(c1)[nH]cc2C     2.600
+83-40-9 O=C(O)c1cccc(c1(O))C     2.860
#83-41-0 O=[N+]([O-])c1cccc(c1C)C     2.830
#83-42-1 O=[N+]([O-])c1cccc(c1C)Cl     3.090
+83-44-3 O=C(O)CCC(C)C2CCC3C4CCC1CC(O)CCC1(C)C4(CC(O)C23(C))     3.500
-83-54-5 O=C1C=CN(c2ccccc12)C     0.440
*83-56-7 Oc1cccc2c(O)cccc12     1.940
+83-79-4 O=C3c5ccc1OC(C(=C)C)Cc1c5(OC4COc2cc(OC)c(OC)cc2C34)     4.100
+83-88-5 O=C3N=C2C(=Nc1cc(c(cc1N2CC(O)C(O)C(O)CO)C)C)C(=O)N3    -1.460
-83-98-7 O(CCN(C)C)C(c1ccccc1)c2ccccc2C     3.770
-84-01-5 c1ccc3c(c1)N(c2cc(ccc2S3)Cl)CCCN(CC)CC     6.460
#84-04-8 O=C(N)C4CCN(CCCN3c1ccccc1Sc2ccc(cc23)Cl)CC4     4.440
#84-11-7 O=C2C(=O)c1ccccc1c3ccccc23     2.520
-84-51-5 O=C1c3ccccc3(C(=O)c2cc(ccc12)CC)     4.370
+84-65-1 O=C1c3ccccc3(C(=O)c2ccccc12)     3.390
+84-69-5 O=C(OCC(C)C)c1ccccc1(C(=O)OCC(C)C)     4.110
-84-74-2 O=C(OCCCC)c1ccccc1(C(=O)OCCCC)     4.500
+84-75-3 O=C(OCCCCCC)c1ccccc1(C(=O)OCCCCCC)     6.820
-84-87-7 O=S(=O)(O)c2ccc(O)c1ccccc12    -0.440
#84-96-8 c1ccc3c(c1)N(c2ccccc2S3)CC(C)CN(C)C     4.710
#84-97-9 c1ccc3c(c1)N(c2ccccc2S3)CCCN4CCN(C)CC4     4.000
-85-01-8 c1ccc3c(c1)ccc2ccccc23     4.460
#85-02-9 n1cccc3c1ccc2ccccc23     3.430
*85-34-7 O=C(O)Cc1c(ccc(c1Cl)Cl)Cl     3.200
#85-41-6 O=C1NC(=O)c2ccccc12     1.150
+85-44-9 O=C1OC(=O)c2ccccc12     1.600
+85-45-0 O=[N+]([O-])c1cccc(N)c1(OC)     1.780
+85-68-7 O=C(OCc1ccccc1)c2ccccc2(C(=O)OCCCC)     4.730
+85-79-0 O=C(NCCN(CC)CC)c2cc(nc1ccccc12)OCCCC     4.400
#85-81-4 O=[N+]([O-])c2cc(OC)cc1cccnc12     1.870
+86-28-2 c1ccc3c(c1)c2ccccc2n3CC     4.490
+86-30-6 O=NN(c1ccccc1)c2ccccc2     3.130
*86-35-1 O=C2NC(c1ccccc1)C(=O)N2CC     1.050
-86-50-0 O=C1c2ccccc2(N=NN1CSP(OC)(OC)=S)     2.750
*86-54-4 n1nc(NN)c2ccccc2(c1)     1.000
-86-55-5 O=C(O)c2cccc1ccccc12     3.100
#86-56-6 c1ccc2c(c1)cccc2N(C)C     3.460
*86-57-7 O=[N+]([O-])c2cccc1ccccc12     3.190
+86-73-7 c1ccc3c(c1)c2ccccc2C3     4.180
+86-74-8 c1ccc3c(c1)[nH]c2ccccc23     3.720
*86-81-7 O=Cc1cc(OC)c(OC)c(OC)c1     1.390
*86-87-3 O=C(O)Cc2cccc1ccccc12     2.240
+86-88-4 NC(Nc2cccc1ccccc12)=S     1.650
#86-96-4 O=C1NC(=O)c2ccccc2(N1)     0.770
*86-98-6 n1ccc(c2ccc(cc12)Cl)Cl     3.570
-87-08-1 O=C(O)C3N2C(=O)C(NC(=O)COc1ccccc1)C2SC3(C)(C)     2.090
-87-17-2 O=C(Nc1ccccc1)c2ccccc2(O)     3.270
+87-33-2 O=[N+]([O-])OC1COC2C(O[N+](=O)[O-])COC12     1.310
#87-40-1 O(c1c(cc(cc1Cl)Cl)Cl)C     4.110
#87-41-2 O=C1OCc2ccccc12     0.800
*87-51-4 O=C(O)Cc2c[nH]c1ccccc12     1.410
#87-62-7 Nc1c(cccc1C)C     1.840
*87-64-9 Oc1c(cccc1Cl)C     2.800
#87-65-0 Oc1c(cccc1Cl)Cl     2.750
+87-68-3 C(C(=C(Cl)Cl)Cl)(=C(Cl)Cl)Cl     4.780
#87-82-1 c1(c(c(c(c(c1Br)Br)Br)Br)Br)Br     6.070
-87-84-3 C1(C(C(C(C(C1Br)Br)Br)Br)Br)Cl     4.720
+87-85-4 c1(c(c(c(c(c1C)C)C)C)C)C     5.110
#87-86-5 Oc1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl     5.120
#87-91-2 O=C(OCC)C(O)C(O)C(=O)OCC    -0.290
*88-04-0 Oc1cc(c(c(c1)C)Cl)C     3.270
#88-06-2 Oc1c(cc(cc1Cl)Cl)Cl     3.690
-88-09-5 O=C(O)C(CC)CC     1.680
+88-12-0 O=C1N(C=C)CCC1     0.370
*88-13-1 O=C(O)c1ccsc1     1.500
#88-14-2 O=C(O)c1occc1     0.640
-88-15-3 O=C(c1cccs1)C     1.250
*88-16-4 FC(F)(F)c1ccccc1Cl     3.530
#88-17-5 FC(F)(F)c1ccccc1(N)     2.410
*88-18-6 Oc1ccccc1C(C)(C)C     3.310
*88-19-7 O=S(=O)(N)c1ccccc1C     0.840
*88-65-3 O=C(O)c1ccccc1Br     2.200
+88-67-5 O=C(O)c1ccccc1I     2.400
#88-68-6 O=C(N)c1ccccc1(N)     0.350
*88-69-7 Oc1ccccc1C(C)C     2.880
*88-75-5 O=[N+]([O-])c1ccccc1(O)     1.790
-88-85-7 O=[N+]([O-])c1cc(c(O)c(c1)C(C)CC)[N+](=O)[O-]     3.560
*88-89-1 O=[N+]([O-])c1cc(c(O)c(c1)[N+](=O)[O-])[N+](=O)[O-]     1.330
-88-96-0 O=C(N)c1ccccc1(C(=O)N)    -1.730
*88-99-3 O=C(O)c1ccccc1(C(=O)O)     0.730
*89-24-7 O=C1NC(=O)C(N1)c2ccccc2     0.460
-89-52-1 O=C(O)c1ccccc1(NC(=O)C)     1.880
+89-55-4 O=C(O)c1cc(ccc1(O))Br     3.230
+89-56-5 O=C(O)c1cc(ccc1(O))C     2.780
*89-59-8 O=[N+]([O-])c1cc(ccc1C)Cl     3.050
#89-61-2 O=[N+]([O-])c1cc(ccc1Cl)Cl     3.090
+89-63-4 O=[N+]([O-])c1cc(ccc1(N))Cl     2.720
*89-64-5 O=[N+]([O-])c1cc(ccc1(O))Cl     2.460
*89-68-9 Oc1cc(c(cc1C(C)C)Cl)C     3.920
+89-71-4 O=C(OC)c1ccccc1C     2.750
#89-72-5 Oc1ccccc1C(C)CC     3.270
*89-78-1 OC1CC(C)CCC1(C(C)C)     3.330
*89-81-6 O=C1C=C(C)CCC1C(C)C     2.850
#89-82-7 O=C1C(=C(C)C)CCC(C)C1     3.080
#90-00-6 Oc1ccccc1CC     2.470
*90-01-7 Oc1ccccc1CO     0.730
#90-02-8 O=Cc1ccccc1(O)     1.810
-90-03-9 Oc1ccccc1[Hg]Cl     1.510
#90-04-0 O(c1ccccc1(N))C     1.180
#90-05-1 Oc1ccccc1(OC)     1.320
*90-12-0 c1ccc2c(c1)cccc2C     3.870
#90-13-1 c1ccc2c(c1)cccc2Cl     3.900
*90-15-3 Oc1cccc2ccccc12     2.850
*90-30-2 c1ccc(cc1)Nc3cccc2ccccc23     4.200
*90-33-5 O=C2Oc1cc(O)ccc1C(=C2)C     1.900
*90-41-5 Nc1ccccc1c2ccccc2     2.840
*90-43-7 Oc1ccccc1c2ccccc2     3.090
#90-44-8 O=C2c1ccccc1Cc3ccccc23     3.660
+90-47-1 O=C1c3ccccc3(Oc2ccccc12)     3.390
#90-64-2 O=C(O)C(O)c1ccccc1     0.620
+90-82-4 OC(c1ccccc1)C(NC)C     1.010
*90-94-8 O=C(c1ccc(cc1)N(C)C)c2ccc(cc2)N(C)C     3.870
+91-01-0 OC(c1ccccc1)c2ccccc2     2.670
+91-02-1 O=C(c1ncccc1)c2ccccc2     1.880
#91-10-1 Oc1c(OC)cccc1(OC)     1.150
-91-15-6 N#Cc1ccccc1(C#N)     0.990
#91-16-7 O(c1ccccc1(OC))C     1.600
-91-18-9 n1cnc2nccnc2(c1)    -0.580
#91-19-0 n1ccnc2ccccc12     1.320
#91-20-3 c1ccc2ccccc2(c1)     3.300
#91-22-5 n1cccc2ccccc12     2.030
*91-23-6 O=[N+]([O-])c1ccccc1(OC)     1.730
+91-40-7 O=C(O)c2ccccc2(Nc1ccccc1)     4.360
*91-46-3 O(c1cc(ccc1C(C)C)C)CCN(C)C     3.790
#91-55-4 c1ccc2c(c1)[nH]c(c2C)C     3.050
#91-56-5 O=C1Nc2ccccc2(C1(=O))     0.830
*91-57-6 c1ccc2cc(ccc2(c1))C     3.860
#91-58-7 c1ccc2cc(ccc2(c1))Cl     3.980
*91-59-8 Nc1ccc2ccccc2(c1)     2.280
#91-62-3 n1cccc2cc(ccc12)C     2.570
*91-63-4 n1c2ccccc2(ccc1C)     2.590
#91-66-7 c1ccc(cc1)N(CC)CC     3.310
*91-76-9 n1c(nc(nc1N)c2ccccc2)N     1.360
*91-80-5 n1ccccc1N(Cc2cccs2)CCN(C)C     2.870
*91-84-9 n1ccccc1N(Cc2ccc(OC)cc2)CCN(C)C     3.270
*91-94-1 Nc1ccc(cc1Cl)c2ccc(N)c(c2)Cl     3.510
-91-96-3 O=C(Nc1ccc(cc1C)c2ccc(NC(=O)CC(=O)C)c(c2)C)CC(=O)C     1.750
+92-24-0 c1ccc2cc3cc4ccccc4(cc3(cc2(c1)))     5.760
*92-43-3 O=C2NN(c1ccccc1)CC2     0.890
*92-44-4 Oc1cc2ccccc2(cc1(O))     2.240
#92-50-2 OCCN(c1ccccc1)CC     2.100
#92-52-4 c1ccc(cc1)c2ccccc2     3.980
#92-53-5 O2CCN(c1ccccc1)CC2     1.360
-92-54-6 c1ccc(cc1)N2CCNCC2     1.100
*92-55-7 O=C(OC(OC(=O)C)c1oc(cc1)[N+](=O)[O-])C     1.060
#92-62-6 n1c3cc(N)ccc3(cc2ccc(N)cc12)     1.830
+92-66-0 c1ccc(cc1)c2ccc(cc2)Br     4.960
#92-67-1 Nc1ccc(cc1)c2ccccc2     2.860
#92-69-3 Oc1ccc(cc1)c2ccccc2     3.200
+92-70-6 O=C(O)c1cc2ccccc2(cc1(O))     3.050
-92-71-7 n1cc(oc1c2ccccc2)c3ccccc3     4.670
#92-82-0 n1c3ccccc3(nc2ccccc12)     2.840
+92-83-1 O2c1ccccc1Cc3ccccc23     4.230
+92-84-2 c1ccc3c(c1)Nc2ccccc2S3     4.150
*92-85-3 c1ccc3c(c1)Sc2ccccc2S3     4.470
-92-86-4 c1cc(ccc1c2ccc(cc2)Br)Br     5.720
+92-87-5 Nc1ccc(cc1)c2ccc(N)cc2     1.340
-92-92-2 O=C(O)c1ccc(cc1)c2ccccc2     3.750
*92-93-3 O=[N+]([O-])c1ccc(cc1)c2ccccc2     3.820
+92-94-4 c1ccc(cc1)c2ccc(cc2)c3ccccc3     6.030
*93-02-7 O=Cc1cc(OC)ccc1(OC)     1.910
-93-04-9 O(c1ccc2ccccc2(c1))C     3.470
+93-07-2 O=C(O)c1ccc(OC)c(OC)c1     1.610
-93-09-4 O=C(O)c1ccc2ccccc2(c1)     3.280
#93-14-1 OCC(O)COc1ccccc1(OC)     1.390
*93-55-0 O=C(c1ccccc1)CC     2.190
#93-58-3 O=C(OC)c1ccccc1     2.120
#93-60-7 O=C(OC)c1cnccc1     0.830
#93-61-8 O=CN(c1ccccc1)C     1.090
+93-65-2 O=C(O)C(Oc1ccc(cc1C)Cl)C     3.130
*93-72-1 O=C(O)C(Oc1cc(c(cc1Cl)Cl)Cl)C     3.800
*93-76-5 O=C(O)COc1cc(c(cc1Cl)Cl)Cl     3.310
#93-79-8 O=C(OCCCC)COc1cc(c(cc1Cl)Cl)Cl     4.810
#93-97-0 O=C(OC(=O)c1ccccc1)c2ccccc2     2.260
*93-98-1 O=C(Nc1ccccc1)c2ccccc2     2.620
+93-99-2 O=C(Oc1ccccc1)c2ccccc2     3.590
*94-02-0 O=C(OCC)CC(=O)c1ccccc1     1.870
+94-07-5 Oc1ccc(cc1)C(O)CNC    -0.450
*94-09-7 O=C(OCC)c1ccc(N)cc1     1.860
+94-12-2 O=C(OCCC)c1ccc(N)cc1     2.430
+94-13-3 O=C(OCCC)c1ccc(O)cc1     3.040
+94-18-8 O=C(OCc1ccccc1)c2ccc(O)cc2     3.560
#94-19-9 O=S(=O)(Nc1nnc(CC)s1)c2ccc(N)cc2     1.010
-94-20-2 O=C(NCCC)NS(=O)(=O)c1ccc(cc1)Cl     2.270
+94-24-6 O=C(OCCN(C)C)c1ccc(cc1)NCCCC     3.510
+94-25-7 O=C(OCCCC)c1ccc(N)cc1     2.870
+94-26-8 O=C(OCCCC)c1ccc(O)cc1     3.570
#94-33-7 O=C(OCCO)c1ccccc1     1.120
-94-36-0 O=C(OOC(=O)c1ccccc1)c2ccccc2     3.460
-94-41-7 O=C(C=Cc1ccccc1)c2ccccc2     3.080
*94-44-0 O=C(OCc1ccccc1)c2cnccc2     2.400
+94-46-2 O=C(OCCC(C)C)c1ccccc1     4.150
*94-47-3 O=C(OCCc1ccccc1)c2ccccc2     4.010
*94-71-3 Oc1ccccc1(OCC)     1.680
-94-74-6 O=C(O)COc1ccc(cc1C)Cl     3.250
#94-75-7 O=C(O)COc1ccc(cc1Cl)Cl     2.810
*94-82-6 O=C(O)CCCOc1ccc(cc1Cl)Cl     3.530
#94-99-5 c1cc(c(cc1Cl)Cl)CCl     3.820
*95-13-6 c1ccc2c(c1)C=CC2     2.920
+95-14-7 n1nc2ccccc2([nH]1)     1.440
*95-15-8 c1ccc2c(c1)ccs2     3.120
*95-16-9 n1csc2ccccc12     2.010
#95-20-5 c1ccc2[nH]c(cc2(c1))C     2.530
*95-47-6 c1ccc(c(c1)C)C     3.120
*95-48-7 Oc1ccccc1C     1.950
#95-49-8 c1ccc(c(c1)C)Cl     3.420
*95-50-1 c1ccc(c(c1)Cl)Cl     3.430
#95-51-2 Nc1ccccc1Cl     1.900
#95-53-4 Nc1ccccc1C     1.320
-95-54-5 Nc1ccccc1(N)     0.150
#95-55-6 Oc1ccccc1(N)     0.620
*95-56-7 Oc1ccccc1Br     2.350
*95-57-8 Oc1ccccc1Cl     2.150
-95-62-5 NC2CC2(c1ccccc1)     1.540
-95-63-6 c1cc(c(cc1C)C)C     3.630
#95-64-7 Nc1ccc(c(c1)C)C     1.840
*95-65-8 Oc1ccc(c(c1)C)C     2.230
#95-71-6 Oc1ccc(O)c(c1)C     0.910
*95-72-7 c1cc(c(cc1C)Cl)C     3.860
#95-76-1 Nc1ccc(c(c1)Cl)Cl     2.690
#95-77-2 Oc1ccc(c(c1)Cl)Cl     3.330
+95-80-7 Nc1ccc(c(N)c1)C     0.140
#95-83-0 Nc1ccc(cc1(N))Cl     1.280
#95-84-1 Oc1ccc(cc1(N))C     1.160
#95-85-2 Oc1ccc(cc1(N))Cl     1.810
#95-87-4 Oc1cc(ccc1C)C     2.330
*95-88-5 Oc1ccc(c(O)c1)Cl     1.800
+95-89-6 n1cc(nc(c1C)Cl)C     1.500
-95-92-1 O=C(OCC)C(=O)OCC     0.560
+95-93-2 c1c(c(cc(c1C)C)C)C     4.000
#95-95-4 Oc1cc(c(cc1Cl)Cl)Cl     3.720
#96-09-3 O1CC1c2ccccc2     1.610
*96-12-8 C(C(CBr)Br)Cl     2.960
-96-14-0 CCC(C)CC     3.600
-96-18-4 C(C(CCl)Cl)Cl     2.270
*96-22-0 O=C(CC)CC     0.990
*96-29-7 ON=C(C)CC     0.630
#96-31-1 O=C(NC)NC    -0.490
*96-33-3 O=C(OC)C=C     0.800
*96-43-5 c1cc(Cl)sc1     2.540
-96-45-7 N1C(NCC1)=S    -0.660
-96-48-0 O=C1OCCC1    -0.640
*96-50-4 n1ccsc1N     0.380
#96-54-8 c1ccn(c1)C     1.210
*96-64-0 O=P(F)(OC(C)C(C)(C)C)C     1.780
-96-76-4 Oc1ccc(cc1C(C)(C)C)C(C)(C)C     5.190
-96-88-8 O=C(Nc1c(cccc1C)C)C2N(C)CCCC2     1.950
#96-91-3 O=[N+]([O-])c1cc(N)c(O)c(c1)[N+](=O)[O-]     0.930
+96-96-8 O=[N+]([O-])c1cc(OC)ccc1(N)     1.940
-96-97-9 O=C(O)c1cc(ccc1(O))[N+](=O)[O-]     2.340
*97-00-7 O=[N+]([O-])c1ccc(c(c1)[N+](=O)[O-])Cl     2.170
#97-09-6 O=[N+]([O-])c1cc(ccc1Cl)S(=O)(=O)N     0.660
-97-17-6 O(c1ccc(cc1Cl)Cl)P(OCC)(OCC)=S     5.140
#97-23-4 Oc1ccc(cc1Cc2cc(ccc2(O))Cl)Cl     4.260
+97-31-4 Oc1ccc(cc1(OC))C(O)CN    -1.050
#97-53-0 Oc1ccc(cc1(OC))CC=C     2.270
+97-54-1 Oc1ccc(C=CC)cc1(OC)     3.040
-97-61-0 O=C(O)C(C)CCC     1.800
-97-63-2 O=C(OCC)C(=C)C     1.940
#97-77-8 C(N(CC)CC)(=S)SSC(N(CC)CC)=S     3.880
-97-86-9 O=C(OCC(C)C)C(=C)C     2.660
-97-88-1 O=C(OCCCC)C(=C)C     2.880
-98-00-0 OCc1occc1     0.280
-98-01-1 O=Cc1occc1     0.410
*98-05-5 O=[As](O)(O)c1ccccc1     0.060
-98-06-6 c1ccc(cc1)C(C)(C)C     4.110
#98-10-2 O=S(=O)(N)c1ccccc1     0.310
#98-16-8 FC(F)(F)c1cccc(N)c1     2.290
#98-17-9 FC(F)(F)c1cccc(O)c1     2.950
+98-18-0 O=S(=O)(N)c1cccc(N)c1    -0.380
#98-46-4 O=[N+]([O-])c1cccc(c1)C(F)(F)F     2.620
-98-51-1 c1cc(ccc1C)C(C)(C)C     5.170
#98-54-4 Oc1ccc(cc1)C(C)(C)C     3.310
*98-55-5 OC(C)(C)C1CC=C(C)CC1     3.130
+98-57-7 O=S(=O)(c1ccc(cc1)Cl)C     1.060
#98-64-6 O=S(=O)(N)c1ccc(cc1)Cl     1.150
+98-73-7 O=C(O)c1ccc(cc1)C(C)(C)C     3.850
+98-80-6 OB(O)c1ccccc1     1.580
+98-82-8 c1ccc(cc1)C(C)C     3.660
*98-83-9 C=C(c1ccccc1)C     3.480
#98-86-2 O=C(c1ccccc1)C     1.580
+98-89-5 O=C(O)C1CCCCC1     1.960
+98-92-0 O=C(N)c1cnccc1    -0.370
#98-95-3 O=[N+]([O-])c1ccccc1     1.850
+98-96-4 O=C(N)c1nccnc1    -0.600
#98-98-6 O=C(O)c1ncccc1     0.720
*99-02-5 O=C(c1cccc(c1)Cl)C     2.510
-99-03-6 O=C(c1cccc(N)c1)C     0.830
+99-04-7 O=C(O)c1cccc(c1)C     2.370
#99-05-8 O=C(O)c1cccc(N)c1     0.650
+99-06-9 O=C(O)c1cccc(O)c1     1.500
*99-07-0 Oc1cccc(c1)N(C)C     1.560
-99-10-5 O=C(O)c1cc(O)cc(O)c1     0.860
-99-24-1 O=C(OC)c1cc(O)c(O)c(O)c1     0.860
-99-28-5 O=[N+]([O-])c1cc(c(O)c(c1)Br)Br     3.570
#99-30-9 O=[N+]([O-])c1cc(c(N)c(c1)Cl)Cl     2.800
-99-34-3 O=C(O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]     1.550
#99-35-4 O=[N+]([O-])c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]     1.180
-99-36-5 O=C(OC)c1cccc(c1)C     2.770
#99-48-9 OC1C(=CCC(C(=C)C)C1)C     3.120
+99-50-3 O=C(O)c1ccc(O)c(O)c1     0.860
*99-51-4 O=[N+]([O-])c1ccc(c(c1)C)C     2.910
#99-55-8 O=[N+]([O-])c1ccc(c(N)c1)C     1.870
#99-56-9 O=[N+]([O-])c1ccc(N)c(N)c1     0.880
#99-57-0 O=[N+]([O-])c1ccc(O)c(N)c1     1.260
*99-59-2 O=[N+]([O-])c1ccc(OC)c(N)c1     1.470
*99-60-5 O=C(O)c1ccc(cc1Cl)[N+](=O)[O-]     2.030
*99-61-6 O=Cc1cccc(c1)[N+](=O)[O-]     1.470
*99-65-0 O=[N+]([O-])c1cccc(c1)[N+](=O)[O-]     1.490
-99-66-1 O=C(O)C(CCC)CCC     2.750
*99-71-8 Oc1ccc(cc1)C(C)CC     3.080
+99-75-2 O=C(OC)c1ccc(cc1)C     2.700
+99-76-3 O=C(OC)c1ccc(O)cc1     1.960
-99-77-4 O=C(OCC)c1ccc(cc1)[N+](=O)[O-]     2.330
-99-82-1 CC1CCC(CC1)C(C)C     5.560
+99-85-4 C1=C(C)CC=C(C1)C(C)C     4.500
-99-86-5 C=1C=C(CCC=1C)C(C)C     4.250
-99-87-6 c1cc(ccc1C)C(C)C     4.100
*99-88-7 Nc1ccc(cc1)C(C)C     2.490
#99-89-8 Oc1ccc(cc1)C(C)C     2.900
#99-90-1 O=C(c1ccc(cc1)Br)C     2.430
*99-91-2 O=C(c1ccc(cc1)Cl)C     2.320
#99-93-4 O=C(c1ccc(O)cc1)C     1.350
+99-94-5 O=C(O)c1ccc(cc1)C     2.270
+99-96-7 O=C(O)c1ccc(O)cc1     1.580
#99-97-8 c1cc(ccc1N(C)C)C     2.810
#99-99-0 O=[N+]([O-])c1ccc(cc1)C     2.370
-100-02-7 O=[N+]([O-])c1ccc(O)cc1     1.910
#100-06-1 O=C(c1ccc(OC)cc1)C     1.740
+100-09-4 O=C(O)c1ccc(OC)cc1     1.960
#100-10-7 O=Cc1ccc(cc1)N(C)C     1.810
*100-12-9 O=[N+]([O-])c1ccc(cc1)CC     3.030
#100-15-2 O=[N+]([O-])c1ccc(cc1)NC     2.040
+100-16-3 O=[N+]([O-])c1ccc(cc1)NN     1.410
#100-17-4 O=[N+]([O-])c1ccc(OC)cc1     2.030
#100-19-6 O=C(c1ccc(cc1)[N+](=O)[O-])C     1.530
+100-21-0 O=C(O)c1ccc(cc1)C(=O)O     2.000
*100-23-2 O=[N+]([O-])c1ccc(cc1)N(C)C     2.270
*100-25-4 O=[N+]([O-])c1ccc(cc1)[N+](=O)[O-]     1.460
-100-27-6 O=[N+]([O-])c1ccc(cc1)CCO     1.120
-100-29-8 O=[N+]([O-])c1ccc(OCC)cc1     2.530
+100-36-7 NCCN(CC)CC     0.210
*100-39-0 c1ccc(cc1)CBr     2.920
-100-40-3 C=CC1CC=CCC1     3.930
#100-41-4 c1ccc(cc1)CC     3.150
*100-42-5 C=Cc1ccccc1     2.950
+100-44-7 c1ccc(cc1)CCl     2.300
-100-46-9 NCc1ccccc1     1.090
#100-47-0 N#Cc1ccccc1     1.560
-100-51-6 OCc1ccccc1     1.100
#100-52-7 O=Cc1ccccc1     1.480
-100-54-9 N#Cc1cnccc1     0.360
-100-55-0 OCc1cnccc1    -0.020
-100-56-1 c1ccc(cc1)[Hg]Cl     1.780
#100-61-8 c1ccc(cc1)NC     1.660
*100-63-0 NNc1ccccc1     1.250
#100-64-1 ON=C1CCCCC1     0.840
*100-65-2 ONc1ccccc1     0.790
*100-66-3 O(c1ccccc1)C     2.110
#100-68-5 c1ccc(cc1)SC     2.740
+100-69-6 n1ccccc1C=C     1.540
+100-70-9 N#Cc1ncccc1     0.450
*100-71-0 n1ccccc1CC     1.690
#100-75-4 O=NN1CCCCC1     0.360
*100-76-5 N12(CCC(CC1)CC2)     1.380
#100-83-4 O=Cc1cccc(O)c1     1.290
#100-84-5 O(c1cccc(c1)C)C     2.660
-101-05-3 n1c(nc(nc1Cl)Cl)Nc2ccccc2Cl     3.880
#101-14-4 Nc1ccc(cc1Cl)Cc2ccc(N)c(c2)Cl     3.910
-101-21-3 O=C(OC(C)C)Nc1cccc(c1)Cl     3.510
#101-41-7 O=C(OC)Cc1ccccc1     1.830
*101-42-8 O=C(Nc1ccccc1)N(C)C     0.980
-101-43-9 O=C(OC1CCCCC1)C(=C)C     3.130
*101-53-1 Oc1ccc(cc1)Cc2ccccc2     3.470
-101-77-9 Nc1ccc(cc1)Cc2ccc(N)cc2     1.590
-101-80-4 O(c1ccc(N)cc1)c2ccc(N)cc2     1.360
#101-81-5 c1ccc(cc1)Cc2ccccc2     4.140
+101-84-8 O(c1ccccc1)c2ccccc2     4.210
#101-97-3 O=C(OCC)Cc1ccccc1     2.280
+101-99-5 O=C(OCC)Nc1ccccc1     2.300
+102-03-4 O=C(Nc1ccccc1)NC(=O)C     1.600
-102-07-8 O=C(Nc1ccccc1)Nc2ccccc2     3.000
+102-09-0 O=C(Oc1ccccc1)Oc2ccccc2     3.280
*102-29-4 O=C(Oc1cccc(O)c1)C     1.230
*102-32-9 O=C(O)Cc1ccc(O)c(O)c1     0.980
+102-37-4 O=C(OCC)C=Cc1ccc(O)c(O)c1     2.560
*102-38-5 O=CNc1cccc(c1)[N+](=O)[O-]     1.400
#102-56-7 O(c1ccc(OC)c(N)c1)C     1.200
#102-70-5 C=CCN(CC=C)CC=C     2.590
+102-71-6 OCCN(CCO)CCO    -1.000
*102-76-1 O=C(OCC(OC(=O)C)COC(=O)C)C     0.250
-102-93-2 O=C(N)CCc1ccccc1     0.910
*102-96-5 O=[N+]([O-])C=Cc1ccccc1     2.110
-102-97-6 c1ccc(cc1)CNC(C)C     1.830
*103-01-5 O=C(O)CNc1ccccc1     0.620
*103-03-7 O=C(N)NNc1ccccc1     0.130
*103-04-8 O=C(O)CSc1ccccc1     1.880
#103-26-4 O=C(OC)C=Cc1ccccc1     2.620
#103-29-7 c1ccc(cc1)CCc2ccccc2     4.790
*103-30-0 c1ccc(cc1)C=Cc2ccccc2     4.810
#103-32-2 c1ccc(cc1)NCc2ccccc2     3.130
-103-33-3 N(=Nc1ccccc1)c2ccccc2     3.820
#103-36-6 O=C(OCC)C=Cc1ccccc1     2.990
*103-38-8 O=C(OCc1ccccc1)CC(C)C     3.260
#103-45-7 O=C(OCCc1ccccc1)C     2.300
#103-46-8 O=C(O)CSCc1ccccc1     2.100
-103-49-1 c1ccc(cc1)CNCc2ccccc2     2.670
#103-50-4 O(Cc1ccccc1)Cc2ccccc2     3.310
#103-63-9 c1ccc(cc1)CCBr     3.090
+103-65-1 c1ccc(cc1)CCC     3.690
+103-67-3 c1ccc(cc1)CNC     1.520
*103-69-5 c1ccc(cc1)NCC     2.160
*103-70-8 O=CNc1ccccc1     1.150
-103-72-0 C(=Nc1ccccc1)=S     3.280
#103-73-1 O(c1ccccc1)CC     2.510
+103-74-2 OCCc1ncccc1     0.120
+103-81-1 O=C(N)Cc1ccccc1     0.450
#103-83-3 c1ccc(cc1)CN(C)C     1.980
*103-88-8 O=C(Nc1ccc(cc1)Br)C     2.290
#103-89-9 O=C(Nc1ccc(cc1)C)C     1.700
#103-90-2 O=C(Nc1ccc(O)cc1)C     0.460
*104-01-8 O=C(O)Cc1ccc(OC)cc1     1.420
*104-03-0 O=C(O)Cc1ccc(cc1)[N+](=O)[O-]     1.390
#104-04-1 O=C(Nc1ccc(cc1)[N+](=O)[O-])C     1.660
-104-10-9 OCCc1ccc(N)cc1     0.100
*104-13-2 Nc1ccc(cc1)CCCC     3.050
+104-14-3 Oc1ccc(cc1)C(O)CN    -0.900
*104-31-4 O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)c1ccc(cc1)NCCCC     2.450
-104-40-5 Oc1ccc(cc1)CCCCCCCCC     5.760
-104-43-8 Oc1ccc(cc1)CCCCCCCCCCCC     7.910
*104-47-2 N#CCc1ccc(OC)cc1     1.700
-104-51-8 c1ccc(cc1)CCCC     4.380
*104-52-9 c1ccc(cc1)CCCCl     3.550
-104-55-2 O=CC=Cc1ccccc1     1.900
-104-63-2 OCCNCc1ccccc1     0.790
-104-66-5 O(c1ccccc1)CCOc2ccccc2     3.810
-104-72-3 c1ccc(cc1)CCCCCCCCCC     7.350
*104-83-6 c1cc(ccc1CCl)Cl     3.180
-104-84-7 NCc1ccc(cc1)C     1.460
+104-91-6 O=Nc1ccc(O)cc1     1.290
-104-92-7 O(c1ccc(cc1)Br)C     3.050
*104-94-9 O(c1ccc(N)cc1)C     0.950
*105-13-5 OCc1ccc(OC)cc1     1.100
*105-34-0 N#CCC(=O)OC    -0.470
#105-36-2 O=C(OCC)CBr     1.120
*105-37-3 O=C(OCC)CC     1.210
#105-39-5 O=C(OCC)CCl     0.940
*105-40-8 O=C(OCC)NC     0.340
+105-46-4 O=C(OC(C)CC)C     1.720
-105-53-3 O=C(OCC)CC(=O)OCC     0.960
*105-55-5 N(C(NCC)=S)CC     0.570
+105-58-8 O=C(OCC)OCC     1.210
#105-67-9 Oc1ccc(cc1C)C     2.300
+105-87-3 O=C(OCC=C(C)CCC=C(C)C)C     4.010
+106-18-3 O=C(OCCCC)CCCCCCCCCCC     6.510
+106-22-9 OCCC(C)CCC=C(C)C     3.910
+106-24-1 OCC=C(C)CCC=C(C)C     3.520
-106-33-2 O=C(OCC)CCCCCCCCCCC     5.710
*106-37-6 c1cc(ccc1Br)Br     3.790
*106-38-7 c1cc(ccc1C)Br     3.420
*106-39-8 c1cc(ccc1Cl)Br     3.540
*106-40-1 Nc1ccc(cc1)Br     2.260
*106-41-2 Oc1ccc(cc1)Br     2.590
*106-42-3 c1cc(ccc1C)C     3.150
#106-43-4 c1cc(ccc1C)Cl     3.330
*106-44-5 Oc1ccc(cc1)C     1.940
#106-46-7 c1cc(ccc1Cl)Cl     3.440
#106-47-8 Nc1ccc(cc1)Cl     1.830
#106-48-9 Oc1ccc(cc1)Cl     2.390
#106-49-0 Nc1ccc(cc1)C     1.390
-106-50-3 Nc1ccc(N)cc1    -0.300
+106-51-4 O=C1C=CC(=O)C=C1     0.200
-106-58-1 N1(C)CCN(C)CC1    -0.400
-106-62-7 OCC(OCC(O)C)C    -0.670
-106-63-8 O=C(OCC(C)C)C=C     2.220
*106-86-5 O1C2CCC(C=C)CC12     2.080
#106-87-6 O1CC1C2CCC3OC3(C2)     0.440
+106-89-8 O1CC1CCl     0.450
*106-93-4 C(CBr)Br     1.960
#106-94-5 CCCBr     2.100
#106-95-6 C=CCBr     1.790
-106-97-8 CCCC     2.890
+106-98-9 C=CCC     2.400
*106-99-0 C=CC=C     1.990
-107-02-8 O=CC=C    -0.010
#107-03-9 CCCS     1.810
-107-06-2 C(CCl)Cl     1.480
-107-07-3 OCCCl     0.030
*107-10-8 NCCC     0.480
+107-11-9 C=CCN     0.030
-107-12-0 N#CCC     0.160
#107-13-1 N#CC=C     0.250
+107-14-2 N#CCCl     0.450
-107-15-3 NCCN    -2.040
*107-18-6 OCC=C     0.170
+107-19-7 C#CCO    -0.380
+107-21-1 OCCO    -1.360
*107-29-9 ON=CC    -0.130
*107-31-3 O=COC     0.030
-107-39-1 C=C(C)CC(C)(C)C     4.550
-107-44-8 O=P(F)(OC(C)C)C     0.300
-107-46-0 O([Si](C)(C)C)[Si](C)(C)C     4.200
#107-51-7 O([Si](O[Si](C)(C)C)(C)C)[Si](C)(C)C     4.800
+107-52-8 O([Si](O[Si](O[Si](C)(C)C)(C)C)(C)C)[Si](O[Si](O[Si](C)(C)C)(C)C)(C)C     6.600
#107-87-9 O=C(C)CCC     0.910
*107-92-6 O=C(O)CCC     0.790
#107-94-8 O=C(O)CCCl     0.410
-107-95-9 O=C(O)CCN    -3.050
#107-96-0 O=C(O)CCS     0.430
-107-97-1 O=C(O)CNC    -2.780
*108-03-2 O=[N+]([O-])CCC     0.870
*108-05-4 O=C(OC=C)C     0.730
*108-10-1 O=C(C)CC(C)C     1.310
*108-18-9 N(C(C)C)C(C)C     1.400
#108-20-3 O(C(C)C)C(C)C     1.520
+108-27-0 O=C1NC(C)CC1    -0.100
*108-36-1 c1cc(cc(c1)Br)Br     3.750
#108-37-2 c1cc(cc(c1)Br)Cl     3.700
#108-38-3 c1cc(cc(c1)C)C     3.200
#108-39-4 Oc1cccc(c1)C     1.960
*108-41-8 c1cc(cc(c1)Cl)C     3.280
*108-42-9 Nc1cccc(c1)Cl     1.880
#108-43-0 Oc1cccc(c1)Cl     2.500
*108-44-1 Nc1cccc(c1)C     1.400
#108-46-3 Oc1cccc(O)c1     0.800
*108-48-5 n1c(cccc1C)C     1.680
-108-50-9 n1cc(nc(c1)C)C     0.540
*108-59-8 O=C(OC)CC(=O)OC    -0.050
#108-60-1 O(C(C)CCl)C(C)CCl     2.480
#108-65-6 O=C(OC(C)COC)C     0.560
#108-68-9 Oc1cc(cc(c1)C)C     2.350
*108-70-3 c1c(cc(cc1Cl)Cl)Cl     4.190
#108-73-6 Oc1cc(O)cc(O)c1     0.160
#108-75-8 n1c(cc(cc1C)C)C     1.880
#108-78-1 n1c(nc(nc1N)N)N    -1.370
*108-85-0 C1CCC(CC1)Br     3.200
#108-86-1 c1ccc(cc1)Br     2.990
+108-87-2 CC1CCCCC1     3.610
*108-88-3 c1ccc(cc1)C     2.730
*108-89-4 n1ccc(cc1)C     1.220
#108-90-7 c1ccc(cc1)Cl     2.840
*108-91-8 NC1CCCCC1     1.490
*108-93-0 OC1CCCCC1     1.230
-108-94-1 O=C1CCCCC1     0.810
*108-95-2 Oc1ccccc1     1.460
#108-98-5 c1ccc(cc1)S     2.520
*108-99-6 n1cccc(c1)C     1.200
#109-00-2 Oc1cnccc1     0.480
-109-02-4 O1CCN(C)CC1    -0.330
+109-04-6 n1ccccc1Br     1.420
-109-06-8 n1ccccc1C     1.110
+109-08-0 n1ccnc(c1)C     0.210
-109-09-1 n1ccccc1Cl     1.220
*109-46-6 N(C(NCCCC)=S)CCCC     2.750
-109-49-9 O=C(C)CCC=C     1.020
-109-52-4 O=C(O)CCCC     1.390
-109-59-1 OCCOC(C)C     0.050
#109-60-4 O=C(OCCC)C     1.240
*109-64-8 C(CBr)CBr     2.370
+109-65-9 CCCCBr     2.750
-109-66-0 CCCCC     3.390
#109-69-3 CCCCCl     2.640
*109-70-6 C(CCl)CBr     2.180
#109-73-9 NCCCC     0.970
-109-75-1 N#CCC=C     0.400
-109-76-2 NCCCN    -1.430
-109-78-4 N#CCCO    -0.940
#109-79-5 CCCCS     2.280
-109-86-4 OCCOC    -0.770
#109-87-5 O(C)COC     0.000
#109-89-7 N(CC)CC     0.580
*109-92-2 O(C=C)CC     1.040
*109-94-4 O=COCC     0.230
*109-97-7 c1cc[nH]c1     0.750
#109-99-9 O1CCCC1     0.460
*110-00-9 o1cccc1     1.340
#110-02-1 c1ccsc1     1.810
*110-12-3 O=C(C)CCC(C)C     1.880
-110-13-4 O=C(C)CCC(=O)C    -0.270
*110-15-6 O=C(O)CCC(=O)O    -0.590
-110-16-7 O=C(O)C=CC(=O)O    -0.010
-110-19-0 O=C(OCC(C)C)C     1.780
-110-42-9 O=C(OC)CCCCCCCCC     4.410
#110-43-0 O=C(C)CCCCC     1.980
#110-44-1 O=C(O)C=CC=CC     1.330
+110-53-2 CCCCCBr     3.370
+110-54-3 CCCCCC     3.900
#110-58-7 NCCCCC     1.490
#110-59-8 N#CCCCC     1.120
-110-60-1 NCCCCN    -0.700
-110-61-2 N#CCCC#N    -0.990
+110-64-5 OCC=CCO    -0.810
-110-70-3 N(C)CCNC    -0.620
#110-74-7 O=COCCC     0.830
+110-80-5 OCCOCC    -0.320
+110-82-7 C1CCCCC1     3.440
-110-83-8 C1=CCCCC1     2.860
-110-85-0 N1CCNCC1    -1.500
-110-86-1 n1ccccc1     0.650
#110-87-2 O1C=CCCC1     0.690
*110-89-4 N1CCCCC1     0.840
+110-91-8 O1CCNCC1    -0.860
*110-94-1 O=C(O)CCCC(=O)O    -0.290
#111-13-7 O=C(C)CCCCCC     2.370
-111-14-8 O=C(O)CCCCCC     2.420
#111-16-0 O=C(O)CCCCCC(=O)O     0.610
-111-25-1 CCCCCCBr     3.800
#111-26-2 NCCCCCC     2.060
+111-42-2 OCCNCCO    -1.430
*111-43-3 O(CCC)CCC     2.030
+111-44-4 O(CCCl)CCCl     1.290
+111-48-8 OCCSCCO    -0.630
+111-65-9 CCCCCCCC     5.180
-111-66-0 C=CCCCCCC     4.570
-111-68-2 NCCCCCCC     2.570
+111-69-3 N#CCCCCC#N    -0.320
-111-70-6 OCCCCCCC     2.620
*111-76-2 OCCOCCCC     0.830
#111-78-4 C1=CCCC=CCC1     3.160
+111-82-0 O=C(OC)CCCCCCCCCCC     5.410
+111-83-1 CCCCCCCCBr     4.890
-111-86-4 NCCCCCCCC     2.900
-111-87-5 OCCCCCCCC     3.000
+111-90-0 OCCOCCOCC    -0.540
-111-92-2 N(CCCC)CCCC     2.830
+111-94-4 N#CCCNCCC#N    -1.340
+111-96-6 O(C)CCOCCOC    -0.360
+112-05-0 O=C(O)CCCCCCCC     3.420
-112-12-9 O=C(C)CCCCCCCCC     4.090
#112-25-4 OCCOCCCCCC     1.860
-112-30-1 OCCCCCCCCCC     4.570
*112-34-5 OCCOCCOCCCC     0.560
-112-36-7 O(CC)CCOCCOCC     0.390
-112-37-8 O=C(O)CCCCCCCCCC     4.420
-112-38-9 O=C(O)CCCCCCCCC=C     3.860
+112-39-0 O=C(OC)CCCCCCCCCCCCCCC     7.380
+112-40-3 CCCCCCCCCCCC     6.100
#112-48-1 O(CCOCCCC)CCCC     2.480
+112-53-8 OCCCCCCCCCCCC     5.130
#112-56-1 N#CSCCOCCOCCCC     1.680
*112-59-4 OCCOCCOCCCCCC     1.700
-112-61-8 O=C(OC)CCCCCCCCCCCCCCCCC     8.350
-112-62-9 O=C(OC)CCCCCCCC=CCCCCCCCC     7.450
-112-63-0 O=C(OC)CCCCCCCC=CCC=CCCCCC     6.820
#112-73-2 O(CCOCCCC)CCOCCCC     1.920
#113-48-4 O=C2N(C(=O)C3C1C=CC(C1)C23)CC(CC)CCCC     3.700
+113-53-1 c1ccc3c(c1)C(=CCCN(C)C)c2ccccc2SC3     4.490
*113-59-7 c1ccc3c(c1)C(=CCCN(C)C)c2cc(ccc2S3)Cl     5.180
#114-07-8 O=C3OC(CC)C(O)(C)C(O)C(C(=O)C(C)CC(O)(C)C(OC1OC(C)CC(N(C)C)C1(O))C(C)C(OC2OC(C)C(O)C(OC)(C)C2)C3C)C     3.060
*114-26-1 O=C(Oc1ccccc1(OC(C)C))NC     1.520
+114-33-0 O=C(NC)c1cnccc1     0.000
#114-38-5 O=C(N)Nc1ccccc1Cl     1.270
-115-02-6 [N-]=[N+]=CC(=O)OCC(N)C(=O)O    -2.000
+115-07-1 C=CC     1.770
+115-09-3 C[Hg]Cl     0.410
*115-10-6 O(C)C     0.100
-115-11-7 C=C(C)C     2.340
+115-20-8 OCC(Cl)(Cl)Cl     1.420
-115-32-2 OC(c1ccc(cc1)Cl)(c2ccc(cc2)Cl)C(Cl)(Cl)Cl     5.020
*115-38-8 O=C2NC(=O)C(c1ccccc1)(C(=O)N2C)CC     1.840
#115-43-5 O=C1NC(=O)C(C(=O)N1)(c2ccccc2)CC=C     1.690
*115-56-0 O=C1NC(NC(=O)C1(CC(=C)C)CC)=S     2.190
+115-58-2 O=C1NC(=O)C(C(=O)N1)(CC)CCCCC     2.240
+115-77-5 OCC(CO)(CO)CO    -1.690
+115-86-6 O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3     4.590
+115-90-2 O=S(c1ccc(OP(OCC)(OCC)=S)cc1)C     2.230
+115-95-7 O=C(OC(C=C)(C)CCC=C(C)C)C     3.930
+115-96-8 O=P(OCCCl)(OCCCl)OCCCl     1.440
*116-06-3 O=C(ON=CC(C)(C)SC)NC     1.130
-116-29-0 O=S(=O)(c1ccc(cc1)Cl)c2cc(c(cc2Cl)Cl)Cl     4.610
#116-53-0 O=C(O)C(C)CC     1.180
*117-34-0 O=C(O)C(c1ccccc1)c2ccccc2     3.090
*117-37-3 O=C1c3ccccc3(C(=O)C1c2ccc(OC)cc2)     2.880
+117-59-9 O=S(=O)(O)c2cccc1c(O)cccc12    -0.170
+117-81-7 O=C(OCC(CC)CCCC)c1ccccc1(C(=O)OCC(CC)CCCC)     7.600
-117-84-0 O=C(OCCCCCCCC)c1ccccc1(C(=O)OCCCCCCCC)     8.100
#117-89-5 FC(F)(F)c1ccc3c(c1)N(c2ccccc2S3)CCCN4CCN(C)CC4     5.030
+117-99-7 O=C(c1ccccc1)c2ccccc2(O)     3.520
+118-10-5 OC(c2ccnc1ccccc12)C3N4CCC(C3)C(C=C)C4     2.750
#118-44-5 c1ccc2c(c1)cccc2(NCC)     3.450
-118-61-6 O=C(OCC)c1ccccc1(O)     2.950
*118-69-4 c1cc(c(c(c1)Cl)C)Cl     3.990
#118-74-1 c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl     5.730
+118-79-6 Oc1c(cc(cc1Br)Br)Br     4.130
*118-83-2 O=[N+]([O-])c1ccc(cc1C(F)(F)F)Cl     3.200
-118-90-1 O=C(O)c1ccccc1C     2.460
*118-91-2 O=C(O)c1ccccc1Cl     2.050
*118-92-3 O=C(O)c1ccccc1(N)     1.210
#118-93-4 O=C(c1ccccc1(O))C     1.920
-118-95-6 O=[N+]([O-])c1cc(c(O)c(c1)C(C)C)[N+](=O)[O-]     3.100
#118-96-7 O=[N+]([O-])c1cc(c(c(c1)[N+](=O)[O-])C)[N+](=O)[O-]     1.600
+118-97-8 O=C(O)c1cc(c(c(c1)[N+](=O)[O-])Cl)[N+](=O)[O-]     2.500
-119-26-6 O=[N+]([O-])c1ccc(NN)c(c1)[N+](=O)[O-]     1.470
+119-30-2 O=C(O)c1cc(ccc1(O))I     3.340
-119-33-5 O=[N+]([O-])c1cc(ccc1(O))C     2.370
*119-34-6 O=[N+]([O-])c1cc(N)ccc1(O)     0.960
+119-36-8 O=C(OC)c1ccccc1(O)     2.550
*119-47-1 Oc1c(cc(cc1C(C)(C)C)C)Cc2cc(cc(c2(O))C(C)(C)C)C     6.250
#119-56-2 OC(c1ccccc1)c2ccc(cc2)Cl     3.610
*119-61-9 O=C(c1ccccc1)c2ccccc2     3.180
#119-64-2 c1ccc2c(c1)CCCC2     3.490
*119-65-3 n1ccc2ccccc2(c1)     2.080
-119-75-5 O=[N+]([O-])c2ccccc2(Nc1ccccc1)     3.660
#119-81-3 O=C(Nc1ccc(OC)cc1[N+](=O)[O-])C     1.090
#119-90-4 O(c1cc(ccc1(N))c2ccc(N)c(OC)c2)C     1.810
*119-91-5 n1c(ccc2ccccc12)c3nc4ccccc4(cc3)     4.310
-119-93-7 Nc1ccc(cc1C)c2ccc(N)c(c2)C     2.340
*120-03-6 n1c3ccccc3([nH]c1c2ccc(cc2)C)     3.670
+120-12-7 c1ccc2cc3ccccc3(cc2(c1))     4.450
*120-14-9 O=Cc1ccc(OC)c(OC)c1     1.220
-120-18-3 O=S(=O)(O)c1ccc2ccccc2(c1)     0.630
-120-20-7 O(c1ccc(cc1(OC))CCN)C     0.770
*120-25-2 O=Cc1ccc(OCC)c(OC)c1     1.630
+120-26-3 O(c1ccc(cc1(OC))CC(N)C)C     1.200
-120-47-8 O=C(OCC)c1ccc(O)cc1     2.470
+120-51-4 O=C(OCc1ccccc1)c2ccccc2     3.970
#120-57-0 O=Cc1ccc2OCOc2(c1)     1.050
-120-66-1 O=C(Nc1ccccc1C)C     0.850
*120-71-8 O(c1ccc(cc1(N))C)C     1.740
#120-72-9 c1ccc2[nH]ccc2(c1)     2.140
+120-73-0 n1cnc2nc[nH]c2(c1)    -0.370
*120-80-9 Oc1ccccc1(O)     0.880
*120-83-2 Oc1ccc(cc1Cl)Cl     3.060
*120-94-5 N1(C)CCCC1     0.920
*121-14-2 O=[N+]([O-])c1ccc(c(c1)[N+](=O)[O-])C     1.980
-121-21-1 O=C(OC1C(=C(C(=O)C1)CC=CC=C)C)C2C(C=C(C)C)C2(C)(C)     5.900
*121-29-9 O=C(OC)C(=CC2C(C(=O)OC1C(=C(C(=O)C1)CC=CC=C)C)C2(C)(C))C     4.300
#121-30-2 O=S(=O)(N)c1cc(c(cc1(N))Cl)S(=O)(=O)N    -0.410
*121-32-4 O=Cc1ccc(O)c(OCC)c1     1.580
#121-33-5 O=Cc1ccc(O)c(OC)c1     1.210
-121-34-6 O=C(O)c1ccc(O)c(OC)c1     1.430
#121-44-8 N(CC)(CC)CC     1.450
*121-46-0 C1=CC2C=CC1C2     2.670
*121-50-6 FC(F)(F)c1ccc(c(N)c1)Cl     3.060
*121-52-8 O=[N+]([O-])c1cccc(c1)S(=O)(=O)N     0.550
+121-57-3 O=S(=O)(O)c1ccc(N)cc1    -2.160
#121-66-4 O=[N+]([O-])c1cnc(N)s1     0.830
*121-69-7 c1ccc(cc1)N(C)C     2.310
#121-71-1 O=C(c1cccc(O)c1)C     1.390
#121-72-2 c1cc(cc(c1)C)N(C)C     2.800
#121-73-3 O=[N+]([O-])c1cccc(c1)Cl     2.460
+121-75-5 O=C(OCC)CC(C(=O)OCC)SP(OC)(OC)=S     2.360
-121-79-9 O=C(OCCC)c1cc(O)c(O)c(O)c1     1.800
#121-81-3 O=C(N)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]     0.830
-121-82-4 O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])C1     0.870
+121-92-6 O=C(O)c1cccc(c1)[N+](=O)[O-]     1.830
-121-98-2 O=C(OC)c1ccc(OC)cc1     2.270
*122-00-9 O=C(c1ccc(cc1)C)C     2.100
-122-09-8 NC(C)(C)Cc1ccccc1     1.900
-122-11-2 O=S(=O)(Nc1nc(nc(OC)c1)OC)c2ccc(N)cc2     1.630
-122-14-5 O=[N+]([O-])c1ccc(OP(OC)(OC)=S)cc1C     3.300
#122-28-1 O=C(Nc1cccc(c1)[N+](=O)[O-])C     1.470
+122-34-9 n1c(nc(nc1NCC)Cl)NCC     2.180
#122-37-2 Oc1ccc(cc1)Nc2ccccc2     2.820
#122-39-4 c1ccc(cc1)Nc2ccccc2     3.500
+122-42-9 O=C(OC(C)C)Nc1ccccc1     2.600
*122-46-3 O=C(Oc1cccc(c1)C)C     2.090
*122-51-0 O(CC)C(OCC)OCC     1.200
+122-57-6 O=C(C=Cc1ccccc1)C     2.180
*122-59-8 O=C(O)COc1ccccc1     1.340
*122-66-7 c1ccc(cc1)NNc2ccccc2     2.940
#122-69-0 O=C(OCC=Cc1ccccc1)C=Cc2ccccc2     4.450
*122-78-1 O=CCc1ccccc1     1.780
#122-79-2 O=C(Oc1ccccc1)C     1.490
-122-80-5 O=C(Nc1ccc(N)cc1)C     0.080
*122-85-0 O=Cc1ccc(cc1)NC(=O)C     1.250
#122-88-3 O=C(O)COc1ccc(cc1)Cl     2.250
+122-94-1 Oc1ccc(OCCCC)cc1     2.900
+122-98-5 OCCNc1ccccc1     0.820
*122-99-6 OCCOc1ccccc1     1.160
-123-01-3 c1ccc(cc1)CCCCCCCCCCCC     8.650
-123-02-4 c1ccc(cc1)CCCCCCCCCCCCC     9.360
#123-07-9 Oc1ccc(cc1)CC     2.580
*123-08-0 O=Cc1ccc(O)cc1     1.350
*123-11-5 O=Cc1ccc(OC)cc1     1.760
-123-25-1 O=C(OCC)CCC(=O)OCC     1.200
-123-30-8 Oc1ccc(N)cc1     0.040
*123-31-9 Oc1ccc(O)cc1     0.590
+123-32-0 n1cc(ncc1C)C     0.630
#123-33-1 O=C1C=CC(=O)NN1    -0.840
+123-35-3 C=CC(=C)CCC=C(C)C     4.170
*123-38-6 O=CCC     0.590
*123-51-3 OCCC(C)C     1.160
#123-54-6 O=C(C)CC(=O)C     0.400
*123-63-7 O1C(OC(OC1C)C)C     0.670
*123-72-8 O=CCCC     0.880
#123-75-1 N1CCCC1     0.460
+123-76-2 O=C(O)CCC(=O)C    -0.490
*123-82-0 NC(C)CCCCC     2.400
-123-86-4 O=C(OCCCC)C     1.780
#123-91-1 O1CCOCC1    -0.270
+123-99-9 O=C(O)CCCCCCCC(=O)O     1.570
*124-02-7 C=CCNCC=C     1.110
#124-04-9 O=C(O)CCCCC(=O)O     0.080
+124-07-2 O=C(O)CCCCCCC     3.050
+124-10-7 O=C(OC)CCCCCCCCCCCCC     6.410
+124-11-8 C=CCCCCCCC     5.150
#124-12-9 N#CCCCCCCC     2.750
-124-18-5 CCCCCCCCCC     5.010
+124-38-9 O=C=O     0.830
+124-40-3 N(C)C    -0.380
#124-48-1 C(Cl)(Br)Br     2.160
#124-76-5 OC1CC2CCC1(C)C2(C)(C)     2.980
+124-94-7 O=C1C=CC3(C(=C1)CCC2C4CC(O)C(O)(C(=O)CO)C4(C)(CC(O)C23(F)))(C)     1.160
-125-33-7 O=C2NCNC(=O)C2(c1ccccc1)CC     0.910
-125-40-6 O=C1NC(=O)C(C(=O)N1)(CC)C(C)CC     1.650
+125-46-2 O=C2C=C3Oc1c(C(=O)C)c(O)c(c(O)c1C3(C(=O)C2C(=O)C)C)C     2.880
*125-55-3 O=C1NC(=O)C(C(=O)N1C)(CC(=C)Br)C(C)C     2.110
-125-64-4 O=C1NCC(C(=O)C1(CC)CC)C     0.780
+126-33-0 O=S1(=O)(CCCC1)    -0.770
-126-73-8 O=P(OCCCC)(OCCCC)OCCCC     4.000
#126-98-7 N#CC(=C)C     0.680
*127-06-0 ON=C(C)C     0.120
*127-07-1 O=C(N)NO    -1.800
*127-18-4 C(=C(Cl)Cl)(Cl)Cl     3.400
+127-19-5 O=C(N(C)C)C    -0.770
+127-31-1 O=C3C=C2CCC1C4CCC(O)(C(=O)CO)C4(C)(CC(O)C1(F)C2(C)CC3)     1.670
*127-41-3 O=C(C=CC1C(=CCCC1(C)(C))C)C     3.850
-127-63-9 O=S(=O)(c1ccccc1)c2ccccc2     2.400
#127-69-5 O=S(=O)(Nc1onc(c1C)C)c2ccc(N)cc2     1.010
*127-77-5 O=S(=O)(Nc1ccccc1)c2ccc(N)cc2     1.550
-127-79-7 O=S(=O)(Nc1nccc(n1)C)c2ccc(N)cc2     0.140
-127-91-3 C=C1CCC2CC1C2(C)(C)     4.160
#128-13-2 O=C(O)CCC(C)C2CCC3C4C(O)CC1CC(O)CCC1(C)C4(CCC23(C))     3.580
-128-37-0 Oc1c(cc(cc1C(C)(C)C)C)C(C)(C)C     5.100
-128-39-2 Oc1c(cccc1C(C)(C)C)C(C)(C)C     4.920
+128-95-0 O=C1c3ccccc3(C(=O)c2c(N)ccc(N)c12)     3.000
-129-00-0 c1cc2ccc3cccc4ccc(c1)c2c34     4.880
*129-03-3 c1ccc3c(c1)C=Cc2ccccc2C3=C4CCN(C)CC4     4.690
*129-20-4 O=C3N(c1ccccc1)N(c2ccc(O)cc2)C(=O)C3CCCC     2.720
-129-43-1 O=C1c3ccccc3(C(=O)c2c(O)cccc12)     3.520
*129-79-3 O=C3c1cc(ccc1c2c3(cc(cc2[N+](=O)[O-])[N+](=O)[O-]))[N+](=O)[O-]     2.420
-129-81-7 O=C2C(=C(N(N2(c1ccccc1))C)C)I     1.270
#130-15-4 O=C1C=CC(=O)c2ccccc12     1.710
*130-16-5 Oc1ccc(c2cccnc12)Cl     2.880
*131-03-3 O=C(OC)C3C(O)CCC4CN2CCc1c5ccccc5([nH]c1C2CC34)     2.640
+131-16-8 O=C(OCCC)c1ccccc1(C(=O)OCCC)     3.270
+131-18-0 O=C(OCCCCC)c1ccccc1(C(=O)OCCCCC)     5.620
+131-57-7 O=C(c1ccccc1)c2ccc(OC)cc2(O)     3.790
+131-89-5 O=[N+]([O-])c1cc(c(O)c(c1)C2CCCCC2)[N+](=O)[O-]     4.120
-131-91-9 O=Nc2c(O)ccc1ccccc12     2.280
-132-22-9 n1ccccc1C(c2ccc(cc2)Cl)CCN(C)C     3.380
-132-53-6 O=Nc1ccc2ccccc2(c1(O))     2.460
-132-64-9 o2c1ccccc1c3ccccc23     4.120
+132-65-0 c1ccc3c(c1)c2ccccc2s3     4.380
#132-86-5 Oc1cc(O)c2ccccc2(c1)     1.970
-133-06-2 O=C1N(C(=O)C2CC=CCC12)SC(Cl)(Cl)Cl     2.800
+133-07-3 O=C1c2ccccc2(C(=O)N1SC(Cl)(Cl)Cl)     2.850
-133-11-9 O=C(Oc1ccccc1)c2ccc(N)cc2(O)     3.150
#133-16-4 O=C(OCCN(CC)CC)c1ccc(N)cc1Cl     2.860
*133-32-4 O=C(O)CCCc2c[nH]c1ccccc12     2.300
-133-67-5 O=S(=O)(N)c1cc2c(cc1Cl)NC(NS2(=O)(=O))C(Cl)Cl     0.620
+133-91-5 O=C(O)c1cc(cc(c1(O))I)I     4.560
-134-20-3 O=C(OC)c1ccccc1(N)     1.880
*134-32-7 Nc1cccc2ccccc12     2.250
*134-55-4 O=C(Oc1ccccc1)c2ccccc2(OC(=O)C)     2.880
-134-62-3 O=C(c1cccc(c1)C)N(CC)CC     2.180
#134-81-6 O=C(c1ccccc1)C(=O)c2ccccc2     3.380
+134-98-5 O=C(Nc1cccc(c1C)C)C     1.350
#135-01-3 c1ccc(c(c1)CC)CC     3.720
*135-02-4 O=Cc1ccccc1(OC)     1.720
#135-07-9 O=S(=O)(N)c1cc2c(cc1Cl)NC(N(C)S2(=O)(=O))CCl     1.420
#135-09-1 O=S(=O)(N)c1cc2c(cc1C(F)(F)F)NCNS2(=O)(=O)     0.360
*135-19-3 Oc1ccc2ccccc2(c1)     2.700
+135-48-8 c1ccc2cc3cc4cc5ccccc5(cc4(cc3(cc2(c1))))     7.110
-135-67-1 O1c3ccccc3(Nc2ccccc12)     3.850
-135-98-8 c1ccc(cc1)C(C)CC     4.570
-136-45-8 O=C(OCCC)c1ncc(cc1)C(=O)OCCC     3.570
+136-60-7 O=C(OCCCC)c1ccccc1     3.840
+136-77-6 Oc1ccc(c(O)c1)CCCCCC     3.450
-136-83-4 Oc1ccccc1CCCCCCCCC     5.760
*137-07-5 Nc1ccccc1S     1.430
#137-17-7 Nc1cc(c(cc1C)C)C     2.270
*137-18-8 O=C1C=C(C(=O)C=C1C)C     1.280
+137-26-8 C(N(C)C)(=S)SSC(N(C)C)=S     1.730
*137-58-6 O=C(Nc1c(cccc1C)C)CN(CC)CC     2.440
#138-38-5 O=S(=O)(N)c1ccc(cc1)CC     1.310
*138-41-0 O=C(O)c1ccc(cc1)S(=O)(=O)N     0.500
-138-52-3 OCc2ccccc2(OC1OC(CO)C(O)C(O)C1(O))    -1.220
#138-56-7 O=C(NCc1ccc(OCCN(C)C)cc1)c2cc(OC)c(OC)c(OC)c2     2.290
+138-86-3 C=C(C)C1CC=C(C)CC1     4.480
-139-40-2 n1c(nc(nc1NC(C)C)Cl)NC(C)C     2.930
#139-59-3 O(c1ccccc1)c2ccc(N)cc2     2.960
-139-65-1 Nc1ccc(cc1)Sc2ccc(N)cc2     2.180
#139-66-2 c1ccc(cc1)Sc2ccccc2     4.450
*139-71-9 O=CNc1cccc(c1)Cl     1.900
+139-84-4 Oc1cccc(c1)CCCCCCCCC     5.610
*139-85-5 O=Cc1ccc(O)c(O)c1     1.090
*140-10-3 O=C(O)C=Cc1ccccc1     2.130
#140-11-4 O=C(OCc1ccccc1)C     1.960
+140-29-4 N#CCc1ccccc1     1.560
*140-38-5 O=C(N)Nc1ccc(cc1)Cl     1.800
+140-40-9 O=C(Nc1ncc([N+](=O)[O-])s1)C     1.300
*140-53-4 N#CCc1ccc(cc1)Cl     2.470
+140-79-4 O=NN1CCN(N=O)CC1    -0.850
-140-88-5 O=C(OCC)C=C     1.320
-141-32-2 O=C(OCCCC)C=C     2.360
*141-62-8 O([Si](O[Si](C)(C)C)(C)C)[Si](O[Si](C)(C)C)(C)C     5.400
+141-66-2 O=C(C=C(OP(=O)(OC)OC)C)N(C)C    -0.490
*141-78-6 O=C(OCC)C     0.730
*141-82-2 O=C(O)CC(=O)O    -0.810
-141-93-5 c1cc(cc(c1)CC)CC     4.570
#141-97-9 O=C(OCC)CC(=O)C     0.250
#142-28-9 C(CCl)CCl     2.000
-142-62-1 O=C(O)CCCCC     1.920
#142-68-7 O1CCCCC1     0.950
+142-82-5 CCCCCCC     4.660
#142-84-7 N(CCC)CCC     1.670
-142-96-1 O(CCCC)CCCC     3.210
+143-07-7 O=C(O)CCCCCCCCCCC     4.600
-143-08-8 OCCCCCCCCC     3.770
+143-50-0 O=C1C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl     5.410
+143-62-4 O=C1OCC(=C1)C3CCC4(O)(C5CCC2CC(O)CCC2(C)C5(CCC34(C)))     2.640
+143-74-8 O=S4(=O)(OC(c1ccc(O)cc1)(c2ccc(O)cc2)c3ccccc34)     3.020
*144-11-6 OC(c1ccccc1)(CCN2CCCCC2)C3CCCCC3     4.490
#144-19-4 OCC(C)(C)C(O)C(C)C     1.240
#144-48-9 O=C(N)CI    -0.190
+144-80-9 O=C(NS(=O)(=O)c1ccc(N)cc1)C    -0.960
*144-82-1 O=S(=O)(Nc1nnc(C)s1)c2ccc(N)cc2     0.540
+144-83-2 O=S(=O)(Nc1ncccc1)c2ccc(N)cc2     0.350
*145-13-1 O=C(C)C2CCC3C4CC=C1CC(O)CCC1(C)C4(CCC23(C))     4.220
-145-73-3 O=C(O)C2C1OC(CC1)C2(C(=O)O)     1.910
*146-22-5 O=C1Nc3ccc(cc3(C(=NC1)c2ccccc2))[N+](=O)[O-]     2.250
+146-54-3 FC(F)(F)c1ccc3c(c1)N(c2ccccc2S3)CCCN(C)C     5.540
-147-55-7 O=C(O)C3N2C(=O)C(NC(=O)C(Oc1ccccc1)C)C2SC3(C)(C)     2.200
*147-58-0 O=C(O)CNC(=O)c1ccccc1I     0.970
+147-85-3 O=C(O)C1NCCC1    -2.540
+147-93-3 O=C(O)c1ccccc1S     2.390
#148-24-3 Oc1cccc2cccnc12     2.020
#148-53-8 O=Cc1cccc(OC)c1(O)     1.370
*148-79-8 n1cscc1c2nc3ccccc3([nH]2)     2.470
-149-32-6 OCC(O)C(O)CO    -2.290
*149-73-5 O(C)C(OC)OC     0.250
+149-91-7 O=C(O)c1cc(O)c(O)c(O)c1     0.700
#150-13-0 O=C(O)c1ccc(N)cc1     0.830
*150-19-6 Oc1cccc(OC)c1     1.340
*150-68-5 O=C(Nc1ccc(cc1)Cl)N(C)C     1.940
#150-76-5 Oc1ccc(OC)cc1     1.580
+151-10-0 O(c1cccc(OC)c1)C     2.210
*151-67-7 FC(F)(F)C(Cl)Br     2.300
#152-02-3 Oc1ccc2c(c1)C34(CCN(CC=C)C(C2)C4(CCCC3))     3.480
*152-47-6 O=S(=O)(Nc1nccnc1(OC))c2ccc(N)cc2     0.700
#152-58-9 O=C4C=C3CCC2C(CCC1(C)(C2(CCC1(O)(C(=O)CO))))C3(C)CC4     3.080
+153-61-7 O=C(O)C3=C(COC(=O)C)CSC2N3(C(=O)C2(NC(=O)Cc1cccs1))     0.000
#153-78-6 Nc2ccc3c1ccccc1Cc3(c2)     3.140
-154-21-2 O=C(NC(C(O)C)C1OC(C(O)C(O)C1(O))SC)C2N(C)CC(CCC)C2     0.560
*154-23-4 Oc3cc(O)c2c(OC(c1ccc(O)c(O)c1)C(O)C2)c3     0.510
+154-93-8 O=NN(C(=O)NCCCl)CCCl     1.530
-156-34-3 NC(C)Cc1ccccc1     1.760
#156-38-7 O=C(O)Cc1ccc(O)cc1     0.750
*156-43-4 O(c1ccc(N)cc1)CC     1.240
*156-59-2 C(=CCl)Cl     1.980
+156-87-6 OCCCN    -1.120
+191-07-1 c1cc2ccc3ccc4ccc5ccc6ccc1c7c2c3c4c5c67     7.640
+191-24-2 c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56     6.630
+191-26-4 c1cc2ccc3cc6cccc5ccc4cc(c1)c2c3c4c56     7.040
+191-30-0 c1ccc3c(c1)cc4ccc5cccc6c2ccccc2c3c4c56     7.710
+191-68-4 c1ccc4c(c1)c2ccccc2c5c6ccccc6(c3ccccc3c45)     8.390
-194-69-4 c1ccc5c(c1)ccc4c5(ccc3ccc2ccccc2c34)     7.110
+198-55-0 c1cc2cccc3c5cccc4cccc(c(c1)c23)c45     6.250
-205-43-6 c1ccc2c(c1)ccc4c2c3ccccc3s4     5.190
-205-99-2 c1ccc3c(c1)cc5c2ccccc2c4cccc3c45     5.780
+206-44-0 c1ccc2c(c1)c4cccc3cccc2c34     5.160
-207-08-9 c1ccc2cc3c5cccc4cccc(c3(cc2(c1)))c45     6.110
-208-96-8 c1cc2cccc3C=Cc(c1)c23     3.940
+213-46-7 c1ccc5c(c1)ccc3c5(ccc2c4ccccc4(ccc23))     7.110
+214-17-5 c4ccc5cc2c(ccc1c3ccccc3(ccc12))cc5(c4)     7.110
+215-58-7 c2ccc3cc4c5ccccc5(c1ccccc1c4(cc3(c2)))     6.410
+215-62-3 n1c5ccccc5(cc4c1c2ccccc2c3ccccc34)     5.660
+217-59-4 c1ccc3c(c1)c2ccccc2c4ccccc34     5.490
-218-01-9 c1ccc2c(c1)ccc3c4ccccc4(ccc23)     5.810
-219-25-0 c1ccc4c(c1)ccc3c4(ccc2c3(ccs2))     5.350
-224-41-9 c1ccc4c(c1)ccc3cc5ccc2ccccc2c5(cc34)     6.540
-224-42-0 n2c5ccc1ccccc1c5(cc4c2ccc3ccccc34)     5.630
-224-53-3 n4c2c(ccc1ccccc12)cc5ccc3ccccc3c45     6.450
+226-36-8 n3c5ccc1ccccc1c5(cc4ccc2ccccc2c34)     5.730
+226-88-0 c3ccc4cc5cc2c(ccc1ccccc12)cc5(cc4(c3))     6.810
*229-87-8 n2cc1ccccc1c3ccccc23     3.480
#230-07-9 n1cccc3c1ccc2ncccc23     2.050
#230-17-1 n2nc1ccccc1c3ccccc23     2.400
#230-27-3 n2cccc3ccc1ccccc1c23     3.430
#230-46-6 n1cccc3c1ccc2cccnc23     2.510
+233-02-3 c1ccc3c(c1)ccc2c3(ccs2)     4.410
+234-41-3 c1ccc3c(c1)ccc2ccsc23     4.550
+238-84-6 c1ccc3c(c1)ccc4c2ccccc2Cc34     5.400
+239-64-5 c1ccc3c(c1)ccc4c5ccc2ccccc2c5([nH]c34)     6.400
-243-17-4 c1ccc2cc4c(cc2(c1))c3ccccc3C4     5.770
-243-42-5 o2c1ccccc1c3cc4ccccc4(cc23)     5.050
-243-46-9 c1ccc2cc4c(cc2(c1))c3ccccc3s4     5.340
+244-63-3 n1ccc3c(c1)[nH]c2ccccc23     3.170
#244-99-5 n1cccc3c1c2ccccc2C3     2.960
-253-52-1 n1ncc2ccccc2(c1)     0.570
-253-66-7 n1nc2ccccc2(cc1)     0.930
+253-82-7 n1cnc2ccccc2(c1)     1.000
*260-94-6 n1c3ccccc3(cc2ccccc12)     3.400
-262-12-4 O1c3ccccc3(Oc2ccccc12)     4.300
+262-20-4 O2c1ccccc1Sc3ccccc23     4.540
-268-77-9 c2ccc3cc1c(ccs1)cc3(c2)     4.500
*271-44-3 n1cc2ccccc2([nH]1)     1.770
*271-89-6 o1ccc2ccccc12     2.670
#271-95-4 n1oc2ccccc2(c1)     1.630
-272-97-9 n1ccc2[nH]cnc2(c1)     0.180
#273-21-2 n1cccc2nc[nH]c12     0.300
*273-53-0 n1coc2ccccc12     1.590
-274-09-9 O1c2ccccc2(OC1)     2.080
*274-55-5 n1cccc2cc[nH]c12     1.820
-278-06-8 C2C1C3C1C4C2C34     2.900
-279-23-2 C1CC2CCC1C2     3.780
+281-23-2 C1C2CC3CC1CC(C2)C3     4.240
*286-16-8 O1C2CCCCCC12     1.260
+287-92-3 C1CCCC1     3.000
#288-13-1 n1ccc[nH]1     0.260
+288-14-2 n1occc1     0.080
*288-32-4 n1cc[nH]c1    -0.080
*288-36-8 n1n[nH]cc1    -0.290
#288-37-9 n1oncc1     0.160
+288-42-6 n1cocc1     0.120
-288-47-1 n1ccsc1     0.440
#288-88-0 n1nc[nH]c1    -0.580
#288-94-8 n1nc[nH]n1    -0.600
-289-80-5 n1ncccc1    -0.720
-289-95-2 n1cnccc1    -0.400
-290-37-9 n1ccncc1    -0.260
*290-87-9 n1cncnc1     0.120
-291-64-5 C1CCCCCC1     4.000
+292-64-8 C1CCCCCCC1     4.450
*294-93-9 O1CCOCCOCCOCC1    -0.040
-298-00-0 O=[N+]([O-])c1ccc(OP(OC)(OC)=S)cc1     2.860
#298-02-2 O(CC)P(OCC)(=S)SCSCC     3.560
+298-04-4 O(CC)P(OCC)(=S)SCCSCC     4.020
#298-46-4 O=C(N)N2c3ccccc3(C=Cc1ccccc12)     2.450
#298-57-7 c1ccc(cc1)C=CCN2CCN(CC2)C(c3ccccc3)c4ccccc4     5.770
-299-84-3 O(c1cc(c(cc1Cl)Cl)Cl)P(OC)(OC)=S     4.880
*299-85-4 O(c1ccc(cc1Cl)Cl)P(OC)(NC(C)C)=S     4.300
#299-86-5 O=P(Oc1ccc(cc1Cl)C(C)(C)C)(OC)NC     3.420
-300-48-1 O=C(O)C(N)Cc1ccc(O)c(OC)c1    -2.540
#300-57-2 C=CCc1ccccc1     3.230
-300-76-5 O=P(OC)(OC)OC(C(Cl)(Cl)Br)Br     1.380
-301-00-8 O=C(OC)CCCCCCCC=CCC=CCC=CCC     6.290
+301-12-2 O=S(CC)CCSP(=O)(OC)OC    -0.750
+302-17-0 OC(O)C(Cl)(Cl)Cl     0.990
-302-41-0 N#CC(c1ccccc1)(c2ccccc2)CCN4CCC(C(=O)N)(N3CCCCC3)CC4     3.910
+302-79-4 O=C(O)C=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C     6.300
+303-07-1 O=C(O)c1c(O)cccc1(O)     2.200
-303-34-4 O=C(OC2CCN1CC=C(COC(=O)C(O)(C(OC)C)C(O)(C)C)C12)C(=CC)C     1.280
+303-38-8 O=C(O)c1cccc(O)c1(O)     1.200
-303-47-9 O=C1OC(C)Cc2c1c(O)c(cc2Cl)C(=O)NC(C(=O)O)Cc3ccccc3     4.740
*303-49-1 c1ccc3c(c1)N(c2cc(ccc2CC3)Cl)CCCN(C)C     5.190
-305-62-4 O=C(O)C(N)CCN    -4.640
#306-08-1 O=C(O)Cc1ccc(O)c(OC)c1     0.330
+306-18-3 N#CC(C#N)=NNc1ccccc1     2.670
-306-44-5 O=C(C=NO)C     0.340
*309-00-2 C1=CC2CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl     6.500
#309-11-5 FC(F)(F)C(F)(F)c1ccccc1     3.360
#311-45-5 O=[N+]([O-])c1ccc(OP(=O)(OCC)OCC)cc1     1.980
#312-35-6 O=S(=O)(c1ccc(F)cc1)c2ccc(N)cc2     2.170
*312-73-2 FC(F)(F)c1nc2ccccc2([nH]1)     2.670
+312-90-3 O=C3C=C2CCC1C4CCC(C(=O)C)C4(C)(CC(O)C1C2(C)CC3)     2.360
-314-40-9 O=C1NC(=C(C(=O)N1C(C)CC)Br)C     2.110
-315-18-4 O=C(Oc1cc(c(c(c1)C)N(C)C)C)NC     2.560
+317-57-7 FC(F)(F)c2cccc1cccnc12     2.500
+319-81-3 C1=CC(C(C(C1Cl)Cl)Cl)Cl     3.290
-321-14-2 O=C(O)c1cc(ccc1(O))Cl     3.090
*321-28-8 Fc1ccccc1(OC)     2.140
*321-64-2 n2c1ccccc1c(N)c3c2CCCC3     2.710
-322-46-3 n1ccnc2cccnc12    -0.040
*325-14-4 FC(F)(F)c1ccc2cccnc2(c1)     3.020
+326-91-0 O=C(c1cccs1)CC(=O)C(F)(F)F     1.460
#327-19-5 O=[N+]([O-])c1ccc2[nH]c(nc2(c1))C(F)(F)F     2.680
-327-57-1 O=C(O)C(N)CCCC    -1.530
#327-98-0 O(c1cc(c(cc1Cl)Cl)Cl)P(OCC)(CC)=S     5.230
#328-74-5 FC(F)(F)c1cc(N)cc(c1)C(F)(F)F     3.570
+329-20-4 O=C(Nc1ccc(cc1)S(=O)(=O)F)C     2.170
#330-39-2 O=C(Nc1cccc(F)c1)N(C)C     1.370
#330-54-1 O=C(Nc1ccc(c(c1)Cl)Cl)N(C)C     2.680
+330-55-2 O=C(Nc1ccc(c(c1)Cl)Cl)N(OC)C     3.200
-330-64-3 O=C(Oc1cc(cc(c1)C(C)C)C(C)C)NC     3.790
*331-25-9 O=C(O)Cc1cccc(F)c1     1.650
#331-39-5 O=C(O)C=Cc1ccc(O)c(O)c1     1.150
#332-33-2 O=C(Nc1ccc(F)cc1)N(C)C     1.130
-333-41-5 n1c(OP(OCC)(OCC)=S)cc(nc1C(C)C)C     3.810
-334-48-5 O=C(O)CCCCCCCCC     4.090
-338-95-4 O=C1C=CC3(C(=C1)CCC2C4CCC(O)(C(=O)CO)C4(C)(CC(O)C23(F)))(C)     1.510
*339-43-5 O=C(NCCCC)NS(=O)(=O)c1ccc(N)cc1     1.010
+344-53-6 O=C(Nc1ccc(cc1C(F)(F)F)Cl)C     1.980
+344-62-7 O=C(Nc1ccccc1C(F)(F)F)C     1.170
*345-35-7 Fc1ccccc1CCl     2.670
#346-18-9 O=S(=O)(N)c1cc2c(cc1Cl)NC(N(C)S2(=O)(=O))CSCC(F)(F)F     1.900
*348-10-7 O=C(O)COc1ccccc1(F)     1.390
#348-54-9 Fc1ccccc1(N)     1.260
#348-90-3 O=C(Nc1ccc(c(c1)C(F)(F)F)Cl)C     3.330
*349-27-9 O=C(Nc1cc(ccc1(F))C(F)(F)F)C     2.240
#349-75-7 FC(F)(F)c1cccc(c1)CO     2.240
*349-82-6 O=C(O)COc1cccc(c1)C(F)(F)F     2.360
*349-97-3 O=C(Nc1ccc(cc1)C(F)(F)F)C     2.520
#351-28-0 O=C(Nc1cccc(F)c1)C     1.650
*351-35-9 O=C(O)Cc1cccc(c1)C(F)(F)F     2.620
*351-36-0 O=C(Nc1cccc(c1)C(F)(F)F)C     2.560
*351-83-7 O=C(Nc1ccc(F)cc1)C     1.470
*352-11-4 Fc1ccc(cc1)CCl     2.730
*352-33-0 Fc1ccc(cc1)Cl     2.780
-352-61-4 FC(F)(F)CCCCO     1.150
#352-87-4 O=C(OCC(F)(F)F)C(=C)C     1.560
#352-93-2 CCSCC     1.950
#354-38-1 O=C(N)C(F)(F)F     0.120
+355-68-0 FC1(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)(F))     2.910
*356-12-7 O=C(OCC(=O)C35(OC(OC5(CC2C4CC(F)C1=CC(=O)C=CC1(C)C4(F)(C(O)CC23(C))))(C)C))C     3.190
+357-56-2 O=C(N1CCCC1)C(c2ccccc2)(c3ccccc3)C(C)CN4CCOCC4     3.610
*357-57-3 O=C2N6c1cc(OC)c(OC)cc1C57(CCN4CC3=CCOC(C2)C(C3CC45)C67)     0.980
*359-83-1 Oc1ccc2c(c1)C3(C)(CCN(CC=C(C)C)C(C2)C3(C))     4.640
+360-64-5 O=C(N)c1ccccc1C(F)(F)F     0.680
#360-97-4 O=C(N)c1[nH]cnc1(N)    -1.100
*362-29-8 O=C(c1ccc3c(c1)N(c2ccccc2S3)CC(N(C)C)C)CC     4.790
+363-03-1 O=C1C=CC(=O)C(=C1)c2ccccc2     1.950
-363-24-6 O=C(O)CCCC=CCC1C(=O)CC(O)C1(C=CC(O)CCCCC)     2.820
#363-72-4 Fc1cc(F)c(F)c(F)c1(F)     2.530
#364-62-5 O=C(NCCN(CC)CC)c1cc(c(N)cc1(OC))Cl     2.620
-366-18-7 n1ccccc1c2ncccc2     1.500
#367-11-3 Fc1ccccc1(F)     2.370
*367-12-4 Fc1ccccc1(O)     1.710
*367-21-5 Fc1ccc(N)cc1Cl     2.060
*367-23-7 Fc1ccc(F)c(F)c1     2.520
*367-25-9 Fc1ccc(N)c(F)c1     1.540
+367-49-7 O=C(NC)CF    -0.830
-367-93-1 OCC1OC(C(O)C(O)C1(O))SC(C)C    -1.260
*369-24-4 O=C(NN)c1ccnc(F)c1    -0.110
-370-09-2 n1cccc(c1)CN2CCCC2     1.100
-370-86-5 N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1     3.680
#371-40-4 Fc1ccc(N)cc1     1.150
*371-41-5 Fc1ccc(O)cc1     1.770
+371-62-0 FCCO    -0.670
#372-09-8 N#CCC(=O)O    -0.760
*372-18-9 Fc1cccc(F)c1     2.210
#372-19-0 Fc1cccc(N)c1     1.300
*372-20-3 Fc1cccc(O)c1     1.930
-372-47-4 Fc1cnccc1     0.770
-372-48-5 Fc1ncccc1     0.840
+372-75-8 O=C(N)NCCCC(N)C(=O)O    -3.190
*374-01-6 FC(F)(F)C(O)C     0.710
#375-01-9 FC(F)(F)C(F)(F)C(F)(F)CO     1.940
-382-67-2 O=C1C=CC3(C(=C1)CCC2C4CC(C)C(C(=O)CO)C4(C)(CC(O)C23(F)))(C)     2.350
*383-63-1 O=C(OCC)C(F)(F)F     1.180
*384-22-5 O=[N+]([O-])c1ccccc1C(F)(F)F     2.580
#384-97-4 FC(F)(F)C(c1ccc(OC)cc1)c2ccc(OC)cc2     4.760
*385-00-2 O=C(O)c1c(F)cccc1(F)     1.590
#389-08-2 O=C(O)C1=CN(c2nc(ccc2(C1(=O)))C)CC     1.590
+392-56-3 Fc1c(F)c(F)c(F)c(F)c1(F)     2.550
+393-75-9 O=[N+]([O-])c1cc(cc(c1Cl)[N+](=O)[O-])C(F)(F)F     2.500
#394-35-4 O=C(OC)c1ccccc1(F)     1.820
*394-68-3 Fc1cccc2cccnc12     2.190
-395-36-8 O=C(Nc1cccc(c1(F))Cl)C     1.830
*396-01-0 n1c(nc(N)c2nc(c(nc12)N)c3ccccc3)N     0.980
+399-31-5 O=C(Nc1ccccc1(F))C     1.030
#400-99-7 O=[N+]([O-])c1cc(ccc1(O))C(F)(F)F     2.340
*402-31-3 FC(F)(F)c1cccc(c1)C(F)(F)F     3.830
+402-38-0 FC(F)(F)c1cccc(N=NN(C)C)c1     3.780
#402-45-9 FC(F)(F)c1ccc(O)cc1     2.820
#402-54-0 O=[N+]([O-])c1ccc(cc1)C(F)(F)F     2.550
*403-33-8 O=C(OC)c1ccc(F)cc1     2.280
-403-54-3 N#Cc1cccc(F)c1     1.470
#404-24-0 O=C(Nc1ccccc1)C(F)(F)F     2.210
*404-98-8 O=C(O)COc1cccc(F)c1     1.480
#405-50-5 O=C(O)Cc1ccc(F)cc1     1.550
#405-79-8 O=C(O)COc1ccc(F)cc1     1.640
*420-04-2 N#CN    -0.820
-421-50-1 O=C(C)C(F)(F)F     0.200
*425-32-1 FC(F)(c1ccccc1)C(F)(F)c2ccccc2     5.000
-426-13-1 O=C1C=CC3(C(=C1)C(C)CC2C4CCC(O)(C(=O)C)C4(C)(CC(O)C23(F)))(C)     2.000
*426-65-3 O=C(OCC)C(F)(F)C(F)(F)F     2.120
-430-51-3 O=C(C)CF    -0.390
#431-47-0 O=C(OC)C(F)(F)F     0.600
#433-17-0 O=S(=O)(N)c2nc1ccccc1s2     1.330
#433-19-2 FC(F)(F)c1ccc(cc1)C(F)(F)F     3.830
-434-03-7 O=C4C=C3CCC2C(CCC1(C)(C2(CCC1(O)(C#C))))C3(C)CC4     3.110
-434-22-0 O=C4C=C3CCC1C(CCC2(C)(C(O)CCC12))C3CC4     2.620
*434-45-7 O=C(c1ccccc1)C(F)(F)F     2.150
#434-75-3 O=C(O)c1c(F)cccc1Cl     2.110
-437-38-7 O=C(N(c1ccccc1)C3CCN(CCc2ccccc2)CC3)CC     4.050
-439-14-5 O=C1N(c3ccc(cc3(C(=NC1)c2ccccc2))Cl)C     2.820
-442-51-3 n1ccc2c3ccc(OC)cc3([nH]c2(c1C))     3.560
*444-30-4 FC(F)(F)c1ccccc1(O)     2.800
-445-28-3 O=C(N)c1ccccc1(F)     0.590
*445-29-4 O=C(O)c1ccccc1(F)     1.770
#445-66-9 O=[N+]([O-])c1cc(cc(c1(N))[N+](=O)[O-])C(F)(F)F     2.290
*446-31-1 O=C(O)c1ccc(N)cc1(F)     1.290
*446-36-6 O=[N+]([O-])c1ccc(F)cc1(O)     1.910
-446-51-5 Fc1ccccc1CO     1.310
#446-86-6 O=[N+]([O-])c1ncn(c1Sc3ncnc2[nH]cnc23)C     0.100
*451-13-8 O=C(O)Cc1cc(O)ccc1(O)     0.860
+451-40-1 O=C(c1ccccc1)Cc2ccccc2     3.180
#451-82-1 O=C(O)Cc1ccccc1(F)     1.500
+452-35-7 O=S(=O)(N)c2nc1ccc(OCC)cc1s2     2.010
*452-86-8 Oc1ccc(cc1(O))C     1.370
-453-13-4 FCC(O)CF    -0.360
#454-31-9 O=C(OCC)C(F)F     0.870
#454-89-7 O=Cc1cccc(c1)C(F)(F)F     2.470
+454-92-2 O=C(O)c1cccc(c1)C(F)(F)F     2.950
#455-14-1 FC(F)(F)c1ccc(N)cc1     1.950
+455-16-3 O=S(=O)(F)c1ccc(cc1)C     2.740
+455-24-3 O=C(O)c1ccc(cc1)C(F)(F)F     3.100
#455-36-7 O=C(c1cccc(F)c1)C     1.770
#455-37-8 O=C(N)c1cccc(F)c1     0.910
+455-38-9 O=C(O)c1cccc(F)c1     2.150
*455-87-8 O=C(O)c1ccc(N)c(F)c1     1.410
-456-22-4 O=C(O)c1ccc(F)cc1     2.070
+456-55-3 FC(F)(F)Oc1ccccc1     3.170
*456-56-4 FC(F)(F)Sc1ccccc1     3.570
-456-64-4 O=S(=O)(Nc1ccccc1)C(F)(F)F     3.050
-458-24-2 FC(F)(F)c1cccc(c1)CC(NCC)C     3.360
#458-92-4 FC(F)Oc1ccccc1     2.440
#459-25-6 O=CNc1ccc(F)cc1     1.270
+459-56-3 Fc1ccc(cc1)CO     1.360
#459-57-4 O=Cc1ccc(F)cc1     1.540
*459-60-9 Fc1ccc(OC)cc1     2.260
*460-00-4 Fc1ccc(cc1)Br     3.080
-461-72-3 O=C1NC(=O)CN1    -1.690
+461-78-9 NC(C)(C)Cc1ccc(cc1)Cl     2.600
*461-98-3 n1c(N)cc(nc1C)C     0.390
#462-06-6 Fc1ccccc1     2.270
+462-43-1 FCCCO    -0.280
*462-95-3 O(COCC)CC     0.840
+463-40-1 O=C(O)CCCCCCCC=CCC=CCC=CCC     6.460
#463-49-0 C(=C)=C     1.450
-463-82-1 CC(C)(C)C     3.110
#464-07-3 OC(C)C(C)(C)C     1.480
+465-15-6 O=C1OCC(=C1)C3C(OC(=O)C)CC4(O)(C5CCC2CC(O)CCC2(C)C5(CCC34(C)))     1.930
+465-16-7 O=C1OCC(=C1)C4C(OC(=O)C)CC5(O)(C6CCC3CC(OC2OC(C)C(O)C(OC)C2)CCC3(C)C6(CCC45(C)))     2.400
#465-29-2 O=C1C(=O)C2(C)(CCC1C2(C)(C))     1.520
#465-62-3 O=C2N6c1ccccc1C57(CCN4CC3=CCOC(C2)C(C3CC45(O))C67)     1.820
#465-65-6 O=C1CCC5(O)(C4N(CC=C)CCC25(c3c(OC12)c(O)ccc3C4))     2.090
+466-06-8 O=C1OC=C(C=C1)C4CCC5(O)(C6CCC3=CC(OC2OC(C)C(O)C(O)C2(O))CCC3(C)C6(CCC45(C)))     2.480
+466-07-9 O=C1OCC(=C1)C4CCC5(O)(C6CCC3CC(OC2OC(C)C(O)C(OC)C2(O))CCC3(C)C6(CCC45(C)))     2.100
-466-97-7 Oc5ccc4c1c5(OC2C(O)C=CC3C(NCCC123)C4)    -0.170
-467-15-2 OC1C=CC5C4NCCC25(c3c(OC12)c(OC)ccc3C4)     0.690
#468-50-8 O=C(OC2(c1ccccc1)(CCN(C)CC2(CC)))CC     3.610
+469-01-2 OC13(c4cc5OCOc5(cc4(OC3(c2ccc(OC)cc2(OC1)))))     2.580
-469-62-5 O=C(OC(c1ccccc1)(Cc2ccccc2)C(C)CN(C)C)CC     4.180
*470-17-7 O=C1OC2CC3(C)(CCCC(=C)C3(CC2(C1(=C))))     3.420
*470-67-7 O1C2(C)(CCC1(CC2)C(C)C)     2.970
#470-82-6 O1C(C)(C)C2CCC1(C)CC2     2.740
+470-90-6 O=P(OC(=CCl)c1ccc(cc1Cl)Cl)(OCC)OCC     3.810
+475-31-0 O=C(O)CNC(=O)CCC(C)C2CCC3C4C(O)CC1CC(O)CCC1(C)C4(CC(O)C23(C))     1.650
+475-38-7 O=C1C=CC(=O)c2c(O)ccc(O)c12     1.790
+477-30-5 O=C1C=C3C(=CC=C1(OC))c2c(OC)c(OC)c(OC)cc2CCC3(NC)     1.370
#479-27-6 Nc1cccc2cccc(N)c12     1.780
+479-92-5 O=C2C(=C(N(N2(c1ccccc1))C)C)C(C)C     1.940
+480-16-0 O=C1C(O)=C(Oc2cc(O)cc(O)c12)c3ccc(O)cc3(O)     1.540
-480-18-2 O=C2c3c(O)cc(O)cc3(OC(c1ccc(O)c(O)c1)C2(O))     0.950
+480-40-0 O=C1C=C(Oc2cc(O)cc(O)c12)c3ccccc3     3.520
-480-41-1 O=C2c3c(O)cc(O)cc3(OC(c1ccc(O)cc1)C2)     2.520
*481-39-0 O=C1C=CC(=O)c2c(O)cccc12     1.920
#482-05-3 O=C(O)c1ccccc1c2ccccc2(C(=O)O)     2.070
#483-54-5 O=C1C(OC)=C(OC)C(=O)C(=C1C)C     1.260
-486-12-4 n1ccccc1C(=CCN2CCCC2)c3ccc(cc3)C     3.920
-486-25-9 O=C2c1ccccc1c3ccccc23     3.580
-486-56-6 O=C2N(C)C(c1cnccc1)CC2     0.070
#486-84-0 n2ccc1c3ccccc3([nH]c1c2C)     3.100
#487-26-3 O=C2c3ccccc3(OC(c1ccccc1)C2)     3.140
-487-54-7 O=C(O)CNC(=O)c1ccccc1(O)     0.950
#487-89-8 O=Cc1c[nH]c2ccccc12     1.680
+488-23-3 c1cc(c(c(c1C)C)C)C     4.000
-488-41-5 OC(CBr)C(O)C(O)C(O)CBr    -0.270
*488-93-7 O=C(O)c1cocc1     1.030
+490-79-9 O=C(O)c1cc(O)ccc1(O)     1.740
*490-91-5 O=C1C=C(C(=O)C=C1C)C(C)C     2.200
#491-35-0 n1ccc(c2ccccc12)C     2.610
+491-70-3 O=C1C=C(Oc2cc(O)cc(O)c12)c3ccc(O)c(O)c3     2.530
+491-78-1 O=C1C=C(Oc2cccc(O)c12)c3ccccc3     4.300
#492-14-8 O=C2c3ccc(O)cc3(OC(c1ccc(O)c(O)c1)C2)     1.940
-492-22-8 O=C2c1ccccc1Sc3ccccc23     3.990
+492-94-4 O=C(C(=O)c1occc1)c2occc2     1.240
#492-97-7 c2cc(c1cccs1)sc2     3.750
+493-09-4 O1c2ccccc2(OCC1)     2.010
-494-52-0 n1cccc(c1)C2NCCCC2     0.970
-494-97-3 n1cccc(c1)C2NCCC2     0.170
#495-18-1 O=C(NO)c1ccccc1     0.260
#495-40-9 O=C(c1ccccc1)CCC     2.770
#495-69-2 O=C(O)CNC(=O)c1ccccc1     0.310
*495-76-1 OCc1ccc2OCOc2(c1)     1.050
*496-11-7 c1ccc2c(c1)CCC2     3.180
#496-14-0 O2Cc1ccccc1C2     1.760
*496-16-2 O2c1ccccc1CC2     2.140
-496-41-3 O=C(O)c1oc2ccccc2(c1)     2.410
-496-63-9 O=C1C=COC=C1(O)    -0.920
-496-67-3 O=C(N)NC(=O)C(C(C)C)Br     1.140
-496-72-0 Nc1ccc(cc1(N))C     0.660
+497-23-4 O=C1OCC=C1    -0.600
#497-36-9 OC2CC1CCC2(C1)     1.410
+497-76-7 Oc2ccc(OC1OC(CO)C(O)C(O)C1(O))cc2    -1.350
-498-60-2 O=Cc1cocc1     0.510
-498-62-4 O=Cc1ccsc1     1.010
+498-66-8 C1=CC2CCC1C2     3.240
+498-94-2 O=C(O)C1CCNCC1    -3.050
+499-75-2 Oc1cc(ccc1C)C(C)C     3.490
+500-22-1 O=Cc1cnccc1     0.290
-500-28-7 O=[N+]([O-])c1ccc(OP(OC)(OC)=S)cc1Cl     3.450
+500-99-2 Oc1cc(OC)cc(OC)c1     1.640
#501-30-4 O=C1C=C(OC=C1(O))CO    -0.640
#501-52-0 O=C(O)CCc1ccccc1     1.840
#501-65-5 C(#Cc1ccccc1)c2ccccc2     4.780
*501-89-3 O=C(O)c1ccc(cc1)CC(=O)O     1.240
*501-98-4 O=C(O)C=Cc1ccc(O)cc1     1.630
*502-56-7 O=C(CCCC)CCCC     2.880
-503-09-3 FCC1OC1    -0.160
#503-17-3 C(#CC)C     1.460
#503-74-2 O=C(O)CC(C)C     1.160
-504-24-5 n1ccc(N)cc1     0.260
-505-02-2 O=C(OC)C=CC#CC#CC=CC     2.450
-506-30-9 O=C(O)CCCCCCCCCCCCCCCCCCC     9.290
-506-32-1 O=C(O)CCCC=CCC=CCC=CCC=CCCCCC     6.980
#507-52-8 FC(F)(F)C(O)(C)C     1.040
+508-52-1 O=C1OCC(=C1)C2CCC3(O)(C4CCC5(O)(CC(O)CC(O)C5(CO)(C4(C(O)CC23(C)))))    -0.020
-508-59-8 O=C1OC2C(C1(=C))CCC(C)C3(O)(C=CC(=O)C23(C))     0.770
+508-75-8 O=CC56(CCC(OC1OC(C)C(O)C(O)C1(O))CC6(O)(CCC3C5(CCC4(C)(C(C2=CC(=O)OC2)CCC34(O)))))    -0.480
+508-77-0 O=CC56(CCC(OC1OC(C)C(O)C(OC)C1)CC6(O)(CCC3C5(CCC4(C)(C(C2=CC(=O)OC2)CCC34(O)))))     0.640
-508-93-0 O=C1OCC(=C1)C4CCC5(O)(C6CCC3CC(OC2OC(C)C(O)C(O)C2(O))CCC3(C)C6(CCC45(C)))     2.100
*509-36-4 O=C2N6c1ccc(OC)cc1C57(CCN4CC3=CCOC(C2)C(C3CC45)C67)     1.850
-509-74-0 O=C(OC(CC)C(c1ccccc1)(c2ccccc2)CC(N(C)C)C)C     4.270
-509-86-4 O=C1NC(=O)C(C(=O)N1)(C2=CCCCCC2)CC     2.030
-509-93-3 O=C1OC2C(C1(=C))CCC(C)C3C=CC(=O)C23(C)     1.030
*510-15-6 O=C(OCC)C(O)(c1ccc(cc1)Cl)c2ccc(cc2)Cl     4.740
*512-56-1 O=P(OC)(OC)OC    -0.650
*513-08-6 O=P(OCCC)(OCCC)OCCC     1.870
+513-35-9 C(=C(C)C)C     2.670
#513-49-5 NC(C)CC     0.740
+514-61-4 O=C4C=C3CCC2C(CCC1(C)(C2(CCC1(O)(C))))C3CC4     2.990
#514-65-8 OC(c1ccccc1)(CCN2CCCCC2)C4CC3C=CC4(C3)     4.250
+515-00-4 OCC1=CCC2CC1C2(C)(C)     3.220
#515-30-0 O=C(O)C(O)(c1ccccc1)C     0.800
-515-64-0 O=S(=O)(Nc1nc(nc(c1)C)C)c2ccc(N)cc2    -0.330
+517-60-2 O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1(C(=O)O)     1.500
+518-12-7 O=C1C=CC2=C(C=C1(OC))C(NC(=O)C)CCc3cc(OC)c(OC)c(OC)c23     1.000
+518-28-5 O=C3OCC4C(O)c1cc5OCOc5(cc1C(c2cc(OC)c(OC)c(OC)c2)C34)     2.010
-519-23-3 n1ccc3c(c1)c(c2c4ccccc4([nH]c2c3C))C     4.800
-519-44-8 O=[N+]([O-])c1ccc(O)c(c1(O))[N+](=O)[O-]     2.100
*520-03-6 O=C2c3ccccc3(C(=O)N2(c1ccccc1))     2.400
-520-27-4 O=C3C=C(Oc4cc(OC2OC(COC1OC(C)C(O)C(O)C1(O))C(O)C(O)C2(O))cc(O)c34)c5ccc(OC)c(O)c5     0.140
+520-33-2 O=C2c3c(O)cc(O)cc3(OC(c1ccc(OC)c(O)c1)C2)     2.600
+520-34-3 O=C1C=C(Oc2cc(O)cc(O)c12)c3ccc(OC)c(O)c3     3.100
+520-36-5 O=C1C=C(Oc2cc(O)cc(O)c12)c3ccc(O)cc3     3.020
#522-00-9 c1ccc3c(c1)N(c2ccccc2S3)CC(N(CC)CC)C     4.770
*522-24-7 c1ccc3c(c1)N(c2ccccc2S3)CCN(C)C     4.200
*523-50-2 O=C1Oc3c(C=C1)ccc2occc23     2.080
#525-66-6 OC(COc1cccc2ccccc12)CNC(C)C     3.480
-525-74-6 n1cccc(c1)C2=CCCN2C     1.130
*525-82-6 O=C1C=C(Oc2ccccc12)c3ccccc3     3.560
-525-97-3 O=C(O)C2N1C(=O)C(NC(=O)CCCCCCC)C1SC2(C)(C)     3.320
-526-73-8 c1cc(c(c(c1)C)C)C     3.660
*526-75-0 Oc1cccc(c1C)C     2.480
#526-86-3 O=C1C=CC(=O)C(=C1C)C     1.230
*527-17-3 O=C1C(=C(C(=O)C(=C1C)C)C)C     2.230
#527-20-8 Nc1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl     4.820
-527-53-7 c1c(cc(c(c1C)C)C)C     4.100
*527-60-6 Oc1c(cc(cc1C)C)C     2.730
*527-61-7 O=C1C=C(C(=O)C(=C1)C)C     1.220
*527-72-0 O=C(O)c1cccs1     1.570
#527-73-1 O=[N+]([O-])c1ncc[nH]1     0.150
-527-75-3 O=C3OC(CC)C(C)C(O)C(C(=O)C(C)CC(O)(C)C(OC1OC(C)CC(N(C)C)C1(O))C(C)C(OC2OC(C)C(O)C(OC)(C)C2)C3C)C     3.120
+527-84-4 c1ccc(c(c1)C)C(C)C     4.380
-527-85-5 O=C(N)c1ccccc1C     0.760
#528-29-0 O=[N+]([O-])c1ccccc1[N+](=O)[O-]     1.690
#529-19-1 N#Cc1ccccc1C     2.210
*529-20-4 O=Cc1ccccc1C     2.260
#529-33-9 OC2c1ccccc1CCC2     1.980
#529-35-1 Oc1cccc2c1CCCC2     2.950
-529-37-3 O=C1C=CNc2ccccc12     0.580
#529-64-6 O=C(O)C(c1ccccc1)CO     0.770
*530-50-7 NN(c1ccccc1)c2ccccc2     2.800
-530-55-2 O=C1C=C(OC)C(=O)C(OC)=C1    -0.060
+530-57-4 O=C(O)c1cc(OC)c(O)c(OC)c1     1.040
#532-03-6 O=C(OCC(O)COc1ccccc1(OC))N     0.610
*532-11-6 O(c1ccc(cc1)C2=CC(=S)SS2)C     3.820
+533-45-9 n1csc(c1C)CCCl     2.120
+533-58-4 Oc1ccccc1I     2.650
*533-74-4 C1(N(C)CN(C)CS1)(=S)     1.400
+534-13-4 N(C(NC)=S)C    -0.240
*534-22-5 o1cccc1C     1.850
-534-25-8 C1=CSSC1=S     1.580
-534-52-1 O=[N+]([O-])c1cc(c(O)c(c1)C)[N+](=O)[O-]     2.120
+534-82-7 Oc1ccc(cc1(OC))C(O)CO    -0.580
+535-75-1 O=C(O)C1NCCCC1    -2.310
+535-77-3 c1cc(cc(c1)C(C)C)C     4.500
-535-80-8 O=C(O)c1cccc(c1)Cl     2.680
#536-40-3 O=C(NN)c1ccc(cc1)Cl     1.180
*536-59-4 OCC1=CCC(C(=C)C)CC1     3.170
+536-66-3 O=C(O)c1ccc(cc1)C(C)C     3.400
#536-74-3 C#Cc1ccccc1     2.530
#536-75-4 n1ccc(cc1)CC     1.650
*536-78-7 n1cccc(c1)CC     1.660
#536-90-3 O(c1cccc(N)c1)C     0.930
-537-46-2 c1ccc(cc1)CC(NC)C     2.070
*537-55-3 O=C(O)C(NC(=O)C)Cc1ccc(O)cc1     1.320
*537-91-7 O=[N+]([O-])c1cccc(c1)SSc2cccc(c2)[N+](=O)[O-]     4.060
*538-32-9 O=C(N)NCc1ccccc1     0.730
-538-43-2 OCC(O)COc1ccccc1     0.700
-538-51-2 N(=Cc1ccccc1)c2ccccc2     2.820
-538-68-1 c1ccc(cc1)CCCCC     4.900
#538-86-3 O(C)Cc1ccccc1     1.920
*539-03-7 O=C(Nc1ccc(cc1)Cl)C     2.090
#540-36-3 Fc1ccc(F)cc1     2.130
*540-37-4 Nc1ccc(cc1)I     2.340
+540-38-5 Oc1ccc(cc1)I     2.910
+540-51-2 OCCBr     0.230
#540-54-5 CCCCl     2.040
-540-61-4 N#CCN    -1.370
+540-88-5 O=C(OC(C)(C)C)C     1.760
-541-01-5 O([Si](O[Si](O[Si](O[Si](C)(C)C)(C)C)(C)C)(C)C)[Si](O[Si](O[Si](C)(C)C)(C)C)(C)C     7.200
#541-02-6 O1[Si](O[Si](O[Si](O[Si](O[Si]1(C)C)(C)C)(C)C)(C)C)(C)C     5.200
#541-35-5 O=C(N)CCC    -0.210
#541-59-3 O=C1C=CC(=O)N1    -0.290
*541-73-1 c1cc(cc(c1)Cl)Cl     3.530
*541-79-7 O=C(OCC)NC(O)C(Cl)(Cl)Cl     1.840
-542-28-9 O=C1OCCCC1    -0.350
*542-54-1 N#CCCC(C)C     1.540
-542-76-7 N#CCCCl     0.180
#542-85-8 C(=NCC)=S     1.470
*543-49-7 OC(C)CCCCC     2.310
*543-59-9 CCCCCCl     2.730
-543-87-3 O=[N+]([O-])OCCC(C)C     2.840
-544-13-8 N#CCCCC#N    -0.720
*544-25-2 C1=CC=CCC=C1     2.630
-544-63-8 O=C(O)CCCCCCCCCCCCC     6.110
*545-06-2 N#CC(Cl)(Cl)Cl     2.090
+545-26-6 O=C1OCC(=C1)C3C(O)CC4(O)(C5CCC2CC(O)CCC2(C)C5(CCC34(C)))     1.600
-545-27-7 O=C1OCC(=C1)C4C(O)CC5(O)(C6CCC3CC(OC2OC(C)C(O)C(O)C2)CCC3(C)C6(CCC45(C)))     1.770
#545-55-1 O=P(N1CC1)(N2CC2)N3CC3    -0.620
#545-93-7 O=C1NC(=O)C(C(=O)N1)(CC(=C)Br)C(C)C     1.470
*546-43-0 O=C1OC2CC3(C(=CC2(C1(=C)))C(C)CCC3)(C)     3.380
+546-88-3 O=C(NO)C    -1.590
*547-52-4 O=S(=O)(N)c1ccc(cc1)NS(=O)(=O)c2ccc(N)cc2     0.350
-547-75-1 O=C(O)CCC(C)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)(C3(CCC12(C)))     2.800
#550-44-7 O=C1c2ccccc2(C(=O)N1C)     1.310
-551-06-4 C(=Nc1cccc2ccccc12)=S     4.340
*551-11-1 O=C(O)CCCC=CCC1C(O)CC(O)C1(C=CC(O)CCCCC)     4.390
+551-27-9 O=C(O)C3N2C(=O)C(NC(=O)C(Oc1ccccc1)CC)C2SC3(C)(C)     2.650
#552-16-9 O=C(O)c1ccccc1[N+](=O)[O-]     1.460
#552-32-9 O=C(Nc1ccccc1[N+](=O)[O-])C     1.000
-552-41-0 O=C(c1ccc(OC)cc1(O))C     1.980
-552-58-9 O=C2c3c(O)cc(O)cc3(OC(c1ccc(O)c(O)c1)C2)     2.020
*552-62-5 O=C2NC(=O)c1c(ncn1C)N2    -0.890
+552-86-3 O=C(c1occc1)C(O)c2occc2     0.540
*552-89-6 O=Cc1ccccc1[N+](=O)[O-]     1.740
*553-03-7 O=C2Nc1ccccc1CC2     1.340
#553-20-8 O=C(Nc1cc(ccc1(OCCC))[N+](=O)[O-])C     1.600
-553-26-4 n1ccc(cc1)c2ccncc2     1.280
-553-27-5 c1ccc(cc1)N(CCCl)CCCl     2.900
*553-84-4 O=C(c1cocc1)CCC(C)C     2.760
*553-90-2 O=C(OC)C(=O)OC    -0.170
+553-97-9 O=C1C=CC(=O)C(=C1)C     0.720
#554-00-7 Nc1ccc(cc1Cl)Cl     2.780
#554-12-1 O=C(OC)CC     0.840
*554-14-3 c1cc(C)sc1     2.330
+554-57-4 O=C(N=C1N(N=C(S1)S(=O)(=O)N)C)C     0.130
-554-61-0 C1=C(C)CCC2C1C2(C)(C)     4.440
-554-84-7 O=[N+]([O-])c1cccc(O)c1     2.000
+555-03-3 O=[N+]([O-])c1cccc(OC)c1     2.160
#555-16-8 O=Cc1ccc(cc1)[N+](=O)[O-]     1.560
*555-37-3 O=C(Nc1ccc(c(c1)Cl)Cl)N(C)CCCC     4.100
+555-60-2 N#CC(C#N)=NNc1cccc(c1)Cl     3.380
#556-08-1 O=C(O)c1ccc(cc1)NC(=O)C     1.310
-556-24-1 O=C(OC)CC(C)C     1.820
-556-33-2 O=C(O)CNC(=O)CNC(=O)CN    -2.680
+556-50-3 O=C(O)CNC(=O)CN    -2.920
+556-52-5 OCC1OC1    -0.950
#556-61-6 C(=NC)=S     0.940
-556-67-2 O1[Si](O[Si](O[Si](O[Si]1(C)C)(C)C)(C)C)(C)C     5.100
-556-69-4 O([Si](O[Si](O[Si](O[Si](C)(C)C)(C)C)(C)C)(C)C)[Si](O[Si](O[Si](O[Si](C)(C)C)(C)C)(C)C)(C)C     7.700
-556-75-2 O=P(OCC)(C)SCCSCC     1.480
#557-17-5 O(C)CCC     1.210
#557-25-5 O=C(OCC(O)CO)CCC    -0.170
*557-98-2 C=C(C)Cl     2.000
#558-13-4 C(Br)(Br)(Br)Br     3.420
#558-25-8 O=S(=O)(F)C     0.550
*561-27-3 O=C(Oc5ccc4c1c5(OC2C(OC(=O)C)C=CC3C(N(C)CCC123)C4))C     1.580
*561-86-4 O=C1NC(=O)C(C(=O)N1)(CC=C)CC(=C)Br     1.370
*562-26-5 O=C(OCC)C3(c1ccccc1)(CCN(CCC(O)c2ccccc2)CC3)     4.040
#562-74-3 OC1(CC=C(C)CC1)C(C)C     3.260
+563-12-2 O(CC)P(OCC)(=S)SCSP(OCC)(OCC)=S     5.070
*563-80-4 O=C(C)C(C)C     0.840
*564-00-1 O1CC1C2OC2    -0.520
#565-80-0 O=C(C(C)C)C(C)C     1.860
*569-41-5 c2cc1cccc(c1c(c2)C)C     4.260
-571-58-4 c1ccc2c(c1)c(ccc2C)C     4.370
*571-60-8 Oc1ccc(O)c2ccccc12     1.900
*573-56-8 O=[N+]([O-])c1cccc(c1(O))[N+](=O)[O-]     1.370
-573-98-8 c1ccc2c(c1)ccc(c2C)C     4.310
*574-66-3 ON=C(c1ccccc1)c2ccccc2     3.200
+575-37-1 c2cc1ccc(cc1c(c2)C)C     4.440
#575-38-2 Oc1ccc2cccc(O)c2(c1)     1.940
+575-41-7 c1ccc2c(c1)cc(cc2C)C     4.420
*576-24-9 Oc1cccc(c1Cl)Cl     2.840
#576-26-1 Oc1c(cccc1C)C     2.360
#577-19-5 O=[N+]([O-])c1ccccc1Br     2.520
*577-56-0 O=C(O)c1ccccc1(C(=O)C)     0.810
-577-59-3 O=C(c1ccccc1[N+](=O)[O-])C     1.280
*578-06-3 n1c3ccccc3(cc2c1cccc2(N))     2.470
#578-57-4 O(c1ccccc1Br)C     2.860
+578-58-5 O(c1ccccc1C)C     2.740
*578-66-5 n1cccc2cccc(N)c12     1.790
#578-68-7 n1ccc(N)c2ccccc12     1.630
+579-10-2 O=C(N(c1ccccc1)C)C     1.120
-579-38-4 O=C(N(c1ccc(O)cc1)C)C(Cl)Cl     1.780
-579-43-1 OC(c1ccccc1)C(O)c2ccccc2     1.910
#579-45-3 O=C(c1ccccc1)N(N)c2ccccc2     2.300
+579-58-8 O=C(N(c1ccc(O)cc1)C)C     0.610
*579-74-8 O=C(c1ccccc1(OC))C     1.820
#579-75-9 O=C(O)c1ccccc1(OC)     1.590
*580-02-9 O=C(OC)c1ccccc1(OC(=O)C)     1.460
-580-15-4 n1cccc2cc(N)ccc12     1.280
#580-16-5 Oc1ccc2ncccc2(c1)     1.800
#580-17-6 n1cc(N)cc2ccccc12     1.630
*580-22-3 n1c(N)ccc2ccccc12     1.870
#580-51-8 Oc1cccc(c1)c2ccccc2     3.230
#581-08-8 O=C(Nc1ccccc1(OCC))C     1.490
#581-28-2 n1c3ccccc3(cc2cc(N)ccc12)     2.620
#581-29-3 n1c3ccccc3(cc2ccc(N)cc12)     2.770
-581-40-8 c1ccc2cc(c(cc2(c1))C)C     4.400
-581-42-0 c1cc(cc2ccc(cc12)C)C     4.310
#581-43-1 Oc1ccc2cc(O)ccc2(c1)     1.900
-581-47-5 n1ccc(cc1)c2ncccc2     1.580
-581-50-0 n1cccc(c1)c2ncccc2     1.460
#581-89-5 O=[N+]([O-])c1ccc2ccccc2(c1)     3.240
*582-60-5 n1c[nH]c2cc(c(cc12)C)C     2.350
#583-53-9 c1ccc(c(c1)Br)Br     3.640
*584-79-2 O=C(OC1C(=C(C(=O)C1)CC=C)C)C2C(C=C(C)C)C2(C)(C)     4.780
+585-07-9 O=C(OC(C)(C)C)C(=C)C     2.540
*585-34-2 Oc1cccc(c1)C(C)(C)C     3.300
#585-48-8 n1c(cccc1C(C)(C)C)C(C)(C)C     4.140
#585-74-0 O=C(c1cccc(c1)C)C     2.150
-585-76-2 O=C(O)c1cccc(c1)Br     2.870
-586-11-8 O=[N+]([O-])c1cc(O)cc(c1)[N+](=O)[O-]     2.360
*586-37-8 O=C(c1cccc(OC)c1)C     1.840
-586-38-9 O=C(O)c1cccc(OC)c1     2.020
+586-62-9 C1=C(C)CCC(=C(C)C)C1     4.470
+586-76-5 O=C(O)c1ccc(cc1)Br     2.860
*586-78-7 O=[N+]([O-])c1ccc(cc1)Br     2.550
*586-84-5 O=[N+]([O-])c1oc(cc1)COC     0.890
*586-89-0 O=C(O)c1ccc(cc1)C(=O)C     1.610
-586-95-8 OCc1ccncc1     0.060
+586-96-9 O=Nc1ccccc1     2.010
-586-98-1 OCc1ncccc1     0.060
#587-03-1 OCc1cccc(c1)C     1.600
#587-34-8 O=C(Nc1cccc(c1)Cl)N(C)C     2.000
#587-48-4 O=C(O)c1cccc(c1)NC(=O)C     1.320
#587-64-4 O=C(O)COc1cc(cc(c1)Cl)Cl     2.840
+587-65-5 O=C(Nc1ccccc1)CCl     1.630
#588-16-9 O=C(Nc1cccc(OC)c1)C     1.300
#588-22-7 O=C(O)COc1ccc(c(c1)Cl)Cl     2.810
*588-32-9 O=C(O)COc1cccc(c1)Cl     2.030
-588-46-5 O=C(NCc1ccccc1)C     0.950
*589-08-2 c1ccc(cc1)CCNC     1.910
#589-16-2 Nc1ccc(cc1)CC     1.960
*589-21-9 NNc1ccc(cc1)Br     1.390
*589-55-9 OC(CCC)CCC     2.220
#589-62-8 OC(CCC)CCCC     2.680
*589-82-2 OC(CC)CCCC     2.240
*589-92-4 O=C1CCC(C)CC1     1.380
#591-17-3 c1cc(cc(c1)Br)C     3.410
#591-19-5 Nc1cccc(c1)Br     2.100
#591-22-0 n1cc(cc(c1)C)C     1.780
-591-27-5 Oc1cccc(N)c1     0.210
*591-33-3 O=C(Nc1cccc(OCC)c1)C     1.820
+591-35-5 Oc1cc(cc(c1)Cl)Cl     3.620
+591-50-4 c1ccc(cc1)I     3.250
#591-54-8 n1cnc(N)cc1    -0.250
*591-78-6 O=C(C)CCCC     1.380
+591-82-2 C(=NCC(C)C)=S     2.820
-591-93-5 C=CCC=C     2.480
*592-31-4 O=C(N)NCCCC     0.410
-592-35-8 O=C(OCCCC)N     0.850
+592-41-6 C=CCCCC     3.390
+592-42-7 C=CCCC=C     2.870
+592-48-3 C=CC=CCC     3.160
*592-50-7 FCCCCC     2.330
*592-57-4 C=1C=CCCC=1     2.470
-592-76-7 C=CCCCCC     3.990
-592-82-5 C(=NCCCC)=S     2.920
*593-53-3 FC     0.510
*593-60-2 C=CBr     1.570
+593-70-4 FCCl     0.510
-593-74-8 C[Hg]C     2.590
-594-27-4 C[Sn](C)(C)C     3.480
#594-36-5 CCC(C)(C)Cl     2.520
+595-37-9 O=C(O)C(C)(C)CC     1.900
+595-46-0 O=C(O)C(C(=O)O)(C)C     0.390
+597-35-3 O=S(=O)(CC)CC    -0.590
-598-03-8 O=S(=O)(CCC)CCC     0.390
+598-16-3 C(=C(Br)Br)Br     3.200
-598-38-9 OCC(Cl)Cl     0.370
#598-50-5 O=C(N)NC    -1.400
+598-52-7 NC(NC)=S    -0.690
#598-55-0 O=C(OC)N    -0.660
*598-72-1 O=C(O)C(C)Br     0.920
*598-75-4 OC(C)C(C)C     1.280
*598-92-5 O=[N+]([O-])C(C)Cl     1.100
-598-98-1 O=C(OC)C(C)(C)C     1.830
*598-99-2 O=C(OC)C(Cl)(Cl)Cl     2.030
#599-71-3 O=S(=O)(NO)c1ccccc1     0.480
-599-82-6 O=S(=O)(Nc1ncncc1)c2ccc(N)cc2    -0.240
-599-88-2 O=S(=O)(Nc1ncc(cn1)C)c2ccc(N)cc2     0.340
*600-24-8 O=[N+]([O-])C(C)CC     1.200
+601-77-4 O=NN(C(C)C)C(C)C     1.380
-601-84-3 O=C(O)c1c(cccc1Br)Br     3.580
-601-89-8 O=[N+]([O-])c1c(O)cccc1(O)     1.560
*602-38-0 O=[N+]([O-])c2cccc1cccc(c12)[N+](=O)[O-]     2.520
-602-55-1 c1ccc(cc1)c3c4ccccc4(cc2ccccc23)     6.010
+602-60-8 O=[N+]([O-])c2c3ccccc3(cc1ccccc12)     4.780
-602-87-9 O=[N+]([O-])c3ccc2c1c3(cccc1CC2)     3.850
*603-00-9 O=C2c1c(ncn1CC(O)C)N(C(=O)N2C)C    -0.770
#603-11-2 O=C(O)c1cccc(c1(C(=O)O))[N+](=O)[O-]     0.750
-603-34-9 c1ccc(cc1)N(c2ccccc2)c3ccccc3     5.740
#603-35-0 c1ccc(cc1)P(c2ccccc2)c3ccccc3     5.690
#603-76-9 c1ccc2c(c1)ccn2C     2.720
-604-44-4 Oc1ccc(c2ccccc12)Cl     3.940
+604-68-2 O=C(OCC1OC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1(OC(=O)C))C     0.630
#604-75-1 O=C1Nc3ccc(cc3(C(=NC1(O))c2ccccc2))Cl     2.240
#605-45-8 O=C(OC(C)C)c1ccccc1(C(=O)OC(C)C)     2.830
*605-71-0 O=[N+]([O-])c2cccc1c2(cccc1[N+](=O)[O-])     2.580
#605-93-6 O=C1C=CC(=O)c2cc(ccc12)C     2.100
#605-94-7 O=C1C=C(C(=O)C(OC)=C1(OC))C     0.800
#606-20-2 O=[N+]([O-])c1cccc(c1C)[N+](=O)[O-]     2.100
-606-22-4 O=[N+]([O-])c1cccc(c1(N))[N+](=O)[O-]     1.790
+606-23-5 O=C1c2ccccc2(C(=O)C1)     0.610
#606-25-7 O=S(=O)(N)c2cccc1ccccc12     1.550
+606-26-8 O=C(NN)c1ccccc1[N+](=O)[O-]    -0.540
*606-27-9 O=C(OC)c1ccccc1[N+](=O)[O-]     1.660
#606-37-1 O=[N+]([O-])c2cc1ccccc1c(c2)[N+](=O)[O-]     2.830
-606-38-2 O=C(Nc1c(cc(cc1C)C)[N+](=O)[O-])C     1.180
*606-43-9 O=C2C=Cc1ccccc1N2C     1.450
+606-45-1 O=C(OC)c1ccccc1(OC)     2.040
#607-34-1 O=[N+]([O-])c2cccc1ncccc12     1.860
+607-35-2 O=[N+]([O-])c2cccc1cccnc12     1.400
#607-57-8 O=[N+]([O-])c2ccc3c1ccccc1Cc3(c2)     3.370
#607-81-8 O=C(OCC)C(C(=O)OCC)Cc1ccccc1     2.760
-607-90-9 O=C(OCCC)c1ccccc1(O)     3.800
-607-99-8 O(c1c(cc(cc1Br)Br)Br)C     4.480
#608-08-2 O=C(Oc1c[nH]c2ccccc12)C     2.010
#608-31-1 Nc1c(cccc1Cl)Cl     2.760
-608-33-3 Oc1c(cccc1Br)Br     3.360
*608-43-5 Oc1ccc(O)c(c1C)C     1.360
*608-93-5 c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl     5.170
*609-19-8 Oc1cc(c(c(c1)Cl)Cl)Cl     4.010
#609-35-8 O=C(N)c1cocc1     0.090
-609-38-1 O=C(N)c1occc1    -0.110
*609-39-2 O=[N+]([O-])c1occc1     0.660
#609-40-5 O=[N+]([O-])c1cccs1     1.550
-609-66-5 O=C(N)c1ccccc1Cl     0.640
*609-72-3 c1ccc(c(c1)N(C)C)C     2.850
-609-99-4 O=C(O)c1cc(cc(c1(O))[N+](=O)[O-])[N+](=O)[O-]     1.710
-610-02-6 O=C(O)c1ccc(O)c(O)c1(O)     1.050
+610-15-1 O=C(N)c1ccccc1[N+](=O)[O-]    -0.120
#610-39-9 O=[N+]([O-])c1ccc(cc1[N+](=O)[O-])C     2.080
#610-40-2 O=[N+]([O-])c1ccc(cc1[N+](=O)[O-])Cl     2.180
#610-49-1 Nc1cccc2cc3ccccc3(cc12)     3.690
#610-69-5 O=C(Oc1ccccc1[N+](=O)[O-])C     1.550
#610-96-8 O=C(OC)c1ccccc1Cl     2.380
+610-97-9 O=C(OC)c1ccccc1I     2.740
-610-99-1 O=C(c1ccccc1(O))CC     2.540
#611-03-0 O=C(O)c1ccc(N)cc1(N)    -0.310
#611-06-3 O=[N+]([O-])c1ccc(cc1Cl)Cl     3.070
#611-09-6 O=C1Nc2ccc(cc2(C1(=O)))[N+](=O)[O-]     0.470
*611-13-2 O=C(OC)c1occc1     1.000
*611-20-1 N#Cc1ccccc1(O)     1.610
#611-21-2 c1ccc(c(c1)NC)C     2.160
#611-32-5 n1cccc2cccc(c12)C     2.600
-611-33-6 n1cccc2cccc(c12)Cl     2.440
+611-34-7 n1cccc2c1cccc2(N)     1.160
#611-70-1 O=C(c1ccccc1)C(C)C     2.730
-611-74-5 O=C(c1ccccc1)N(C)C     0.620
*612-16-8 OCc1ccccc1(OC)     1.130
-612-24-8 N#Cc1ccccc1[N+](=O)[O-]     1.020
*612-25-9 O=[N+]([O-])c1ccccc1CO     1.240
+612-28-2 O=[N+]([O-])c1ccccc1(NC)     2.180
#612-45-3 O=C(Nc1ccc(cc1[N+](=O)[O-])C)C     1.490
*612-57-7 n1cccc2cc(ccc12)Cl     2.730
*612-58-8 n1cc(cc2ccccc12)C     2.530
#612-60-2 n1cccc2ccc(cc12)C     2.470
*612-62-4 n1c2ccccc2(ccc1Cl)     2.710
#612-96-4 n1c3ccccc3(ccc1c2ccccc2)     3.900
-612-98-6 O=NN(c1ccccc1)Cc2ccccc2     3.380
#613-31-0 c1ccc3c(c1)Cc2ccccc2C3     4.250
-613-33-2 c1cc(ccc1c2ccc(cc2)C)C     5.090
*613-50-3 O=[N+]([O-])c1ccc2ncccc2(c1)     1.840
#613-51-4 O=[N+]([O-])c1ccc2cccnc2(c1)     1.820
#613-70-7 O=C(Oc1ccccc1(OC))C     1.380
+613-93-4 O=C(NC)c1ccccc1     0.860
*613-94-5 O=C(NN)c1ccccc1     0.190
+614-17-5 O=C(NCC)c1ccccc1     1.280
#614-18-6 O=C(OCC)c1cnccc1     1.320
+614-19-7 O=C(O)CC(N)c1ccccc1    -1.400
#614-30-2 c1ccc(cc1)N(C)Cc2ccccc2     4.220
*614-61-9 O=C(O)COc1ccccc1Cl     1.860
-614-76-6 O=C(Nc1ccccc1Br)C     1.340
#614-80-2 O=C(Nc1ccccc1(O))C     0.720
#614-96-0 c1cc2cc(ccc2([nH]1))C     2.680
*614-99-3 O=C(OCC)c1occc1     1.520
*615-15-6 n1c2ccccc2([nH]c1C)     1.430
#615-22-5 n2c1ccccc1sc2SC     3.150
#615-36-1 Nc1ccccc1Br     2.110
#615-43-0 Nc1ccccc1I     2.320
#615-58-7 Oc1ccc(cc1Br)Br     3.220
*615-60-1 c1cc(c(cc1Cl)C)C     3.820
*615-67-8 Oc1ccc(O)c(c1)Cl     1.400
#615-74-7 Oc1cc(ccc1Cl)C     2.900
+615-77-0 O=C1C=CN(C(=O)N1)C    -1.200
*616-03-5 O=C1NC(=O)C(N1)C    -0.910
#616-44-4 c1cscc1C     2.340
-616-45-5 O=C1NCCC1    -0.850
+616-47-7 n1ccn(c1)C    -0.060
+616-68-2 O=C(Nc1c(cc(cc1C)C)C)CN(CC)CC     2.410
-616-82-0 O=C(O)c1ccc(O)c(c1)[N+](=O)[O-]     1.850
#617-31-2 O=C(O)C(O)CCC     0.450
+617-89-0 o1cccc1CN     0.370
*617-90-3 N#Cc1occc1     0.960
#618-47-3 O=C(N)c1cccc(c1)C     1.180
#618-48-4 O=C(N)c1cccc(c1)Cl     1.510
*618-49-5 O=C(N)c1cccc(O)c1     0.390
+618-51-9 O=C(O)c1cccc(c1)I     3.130
*618-62-2 O=[N+]([O-])c1cc(cc(c1)Cl)Cl     3.090
*618-80-4 O=[N+]([O-])c1cc(c(O)c(c1)Cl)Cl     2.940
-618-87-1 O=[N+]([O-])c1cc(N)cc(c1)[N+](=O)[O-]     1.890
#618-94-0 O=C(NN)c1cccc(c1)[N+](=O)[O-]     0.230
#618-95-1 O=C(OC)c1cccc(c1)[N+](=O)[O-]     1.890
-618-98-4 O=C(OCC)c1cccc(c1)[N+](=O)[O-]     2.350
#619-01-2 OC1CC(C(=C)C)CCC1(C)     3.210
#619-05-6 O=C(O)c1ccc(N)c(N)c1     0.130
-619-17-0 O=C(O)c1ccc(cc1(N))[N+](=O)[O-]     1.910
-619-24-9 N#Cc1cccc(c1)[N+](=O)[O-]     1.170
*619-25-0 O=[N+]([O-])c1cccc(c1)CO     1.210
#619-31-8 O=[N+]([O-])c1cccc(c1)N(C)C     2.160
+619-42-1 O=C(OC)c1ccc(cc1)Br     2.950
#619-45-4 O=C(OC)c1ccc(N)cc1     1.370
*619-50-1 O=C(OC)c1ccc(cc1)[N+](=O)[O-]     1.890
#619-55-6 O=C(N)c1ccc(cc1)C     1.180
*619-56-7 O=C(N)c1ccc(cc1)Cl     1.550
*619-57-8 O=C(N)c1ccc(O)cc1     0.330
-619-58-9 O=C(O)c1ccc(cc1)I     3.020
-619-64-7 O=C(O)c1ccc(cc1)CC     2.890
#619-65-8 N#Cc1ccc(cc1)C(=O)O     1.560
-619-66-9 O=Cc1ccc(cc1)C(=O)O     1.760
#619-72-7 N#Cc1ccc(cc1)[N+](=O)[O-]     1.190
*619-73-8 O=[N+]([O-])c1ccc(cc1)CO     1.260
#619-76-1 O=C(N)c1ccc(cc1)C(C)C     2.140
#619-80-7 O=C(N)c1ccc(cc1)[N+](=O)[O-]     0.820
*619-84-1 O=C(O)c1ccc(cc1)N(C)C     1.280
+619-86-3 O=C(O)c1ccc(OCC)cc1     2.390
#619-90-9 O=C(OCc1ccc(cc1)[N+](=O)[O-])C     1.730
+620-02-0 O=Cc1oc(cc1)C     0.670
*620-08-6 n1ccc(OC)cc1     1.000
#620-17-7 Oc1cccc(c1)CC     2.400
+620-24-6 Oc1cccc(c1)CO     0.490
#620-71-3 O=C(Nc1ccccc1)CC     1.610
#620-79-1 O=C(OCC)C(C(=O)C)Cc1ccccc1     2.520
#620-80-4 O=C(OCC)C(=Cc1ccccc1)C(=O)C     2.210
-620-88-2 O=[N+]([O-])c2ccc(Oc1ccccc1)cc2     3.920
*620-92-8 Oc1ccc(cc1)Cc2ccc(O)cc2     2.910
#621-04-5 O=C(Nc1ccccc1)NCC     1.640
#621-06-7 O=C(Nc1ccccc1)Cc2ccccc2     2.700
-621-08-9 O=S(Cc1ccccc1)Cc2ccccc2     1.990
#621-34-1 Oc1cccc(OCC)c1     1.980
*621-36-3 O=C(O)Cc1cccc(c1)C     1.950
#621-37-4 O=C(O)Cc1cccc(O)c1     0.850
*621-38-5 O=C(Nc1cccc(c1)Br)C     2.310
#621-42-1 O=C(Nc1cccc(O)c1)C     0.730
#621-59-0 O=Cc1ccc(OC)c(O)c1     0.970
-621-64-7 O=NN(CCC)CCC     1.360
-621-65-8 O=[N+]([O-])OCC(O[N+](=O)[O-])CO     0.830
#621-79-4 O=C(N)C=Cc1ccccc1     1.430
*621-84-1 O=C(OCc1ccccc1)N     1.200
*621-88-5 O=C(N)COc1ccccc1     0.760
*622-29-7 N(=Cc1ccccc1)C     1.640
#622-31-1 ON=Cc1ccccc1     1.800
+622-37-7 [N-]=[N+]=Nc1ccccc1     2.590
#622-38-8 c1ccc(cc1)SCC     3.200
+622-44-6 N(c1ccccc1)=C(Cl)Cl     2.540
#622-46-8 O=C(Oc1ccccc1)N     1.080
*622-47-9 O=C(O)Cc1ccc(cc1)C     1.860
-622-50-4 O=C(Nc1ccc(cc1)I)C     2.710
-622-59-3 C(=Nc1ccc(cc1)C)=S     3.920
*622-62-8 Oc1ccc(OCC)cc1     1.810
+622-78-6 C(=NCc1ccccc1)=S     3.160
*622-80-0 c1ccc(cc1)NCCC     2.450
+622-83-3 N#CN=Nc1ccccc1     2.300
+622-85-5 O(c1ccccc1)CCC     3.180
*623-03-0 N#Cc1ccc(cc1)Cl     2.470
-623-05-2 Oc1ccc(cc1)CO     0.250
*623-08-5 c1cc(ccc1NC)C     2.150
*623-12-1 O(c1ccc(cc1)Cl)C     2.780
-623-15-4 O=C(C=Cc1occc1)C     1.350
-623-26-7 N#Cc1ccc(C#N)cc1     0.930
-623-30-3 O=CC=Cc1occc1     1.150
#623-37-0 OC(CC)CCC     1.650
-623-42-7 O=C(OC)CCC     1.290
*623-59-6 O=C(NC(=O)C)NC    -0.700
+623-87-0 O=[N+]([O-])OCC(O)CO[N+](=O)[O-]     0.710
-624-24-8 O=C(OC)CCCC     1.960
-624-38-4 c1cc(ccc1I)I     4.110
+624-45-3 O=C(OC)CCC(=O)C    -0.130
#624-48-6 O=C(OC)C=CC(=O)OC     0.480
-624-73-7 C(CI)I     2.710
*624-78-2 N(C)CC     0.150
+624-84-0 O=CNN    -2.050
#624-92-0 CSSC     1.770
#625-28-5 N#CCC(C)C     1.070
-625-33-2 O=C(C=CC)C     0.520
*625-48-9 O=[N+]([O-])CCO    -0.420
*625-52-5 O=C(N)NCC    -0.740
-625-53-6 NC(NCC)=S    -0.210
*625-74-1 O=[N+]([O-])CC(C)C     1.400
#625-80-9 CC(C)SC(C)C     2.840
*625-84-3 c1cc([nH]c1C)C     1.470
*625-86-5 o1c(ccc1C)C     2.240
-625-89-8 O=NN(CC(F)(F)F)CC(F)(F)F     2.150
+626-01-7 Nc1cccc(c1)I     2.860
-626-02-8 Oc1cccc(c1)I     2.930
-626-16-4 c1cc(cc(c1)CCl)CCl     2.720
-626-17-5 N#Cc1cccc(C#N)c1     0.800
+626-39-1 c1c(cc(cc1Br)Br)Br     4.510
#626-43-7 Nc1cc(cc(c1)Cl)Cl     2.900
#626-55-1 n1cccc(c1)Br     1.600
-626-60-8 n1cccc(c1)Cl     1.330
-626-61-9 n1ccc(cc1)Cl     1.280
#626-67-5 N1(C)CCCCC1     1.300
*626-93-7 OC(C)CCCC     1.760
*627-05-4 O=[N+]([O-])CCCC     1.470
*627-12-3 O=C(OCCC)N     0.360
*627-19-0 C#CCCC     1.980
+627-30-5 OCCCCl     0.500
+627-31-6 C(CI)CI     3.020
#627-35-0 N(C)CCC     0.840
#627-93-0 O=C(OC)CCCCC(=O)OC     1.030
*628-05-7 O=[N+]([O-])CCCCC     2.010
-628-20-6 N#CCCCCl     0.560
#628-28-4 O(C)CCCC     1.660
*628-34-2 O(CC)CCCl     0.980
#628-41-1 C1=CCC=CC1     2.300
-628-55-7 O(CC(C)C)CC(C)C     2.780
*628-73-9 N#CCCCCC     1.660
#628-81-9 O(CC)CCCC     2.030
*628-83-1 N#CSCCCC     2.030
+628-96-6 O=[N+]([O-])OCCO[N+](=O)[O-]     1.160
+629-04-9 CCCCCCCBr     4.360
-629-06-1 CCCCCCCCl     4.150
#629-20-9 C1=CC=CC=CC=C1     3.080
-629-40-3 N#CCCCCCCC#N     0.590
-629-59-4 CCCCCCCCCCCCCC     7.200
*630-18-2 N#CC(C)(C)C     1.080
-630-60-4 O=C1OCC(=C1)C3CCC4(O)(C5CCC6(O)(CC(OC2OC(C)C(O)C(O)C2(O))CC(O)C6(CO)(C5(C(O)CC34(C)))))    -2.000
-630-64-8 O=CC56(CCC(OC1OC(C)C(O)C(O)C1)CC6(O)(CCC3C5(CCC4(C)(C(C2=CC(=O)OC2)CCC34(O)))))     0.300
*631-07-2 O=C1NC(=O)C(N1)(c2ccccc2)CC     1.530
#632-22-4 O=C(N(C)C)N(C)C     0.190
#632-46-2 O=C(O)c1c(cccc1C)C     2.210
-633-72-7 OCc1cnc(c(OC)c1CO)C    -0.100
*634-36-6 O(c1cccc(OC)c1(OC))C     1.530
*634-67-3 Nc1ccc(c(c1Cl)Cl)Cl     3.330
*634-83-3 Nc1cc(c(c(c1Cl)Cl)Cl)Cl     4.270
*634-90-2 c1c(cc(c(c1Cl)Cl)Cl)Cl     4.560
#634-91-3 Nc1cc(c(c(c1)Cl)Cl)Cl     3.320
*634-93-5 Nc1c(cc(cc1Cl)Cl)Cl     3.520
+634-97-9 O=C(O)c1ccc[nH]1     0.850
#635-21-2 O=C(O)c1cc(ccc1(N))Cl     1.570
#635-22-3 O=[N+]([O-])c1cc(N)ccc1Cl     2.060
#635-46-1 c1ccc2c(c1)NCCC2     2.290
*635-90-5 c1ccc(cc1)n2cccc2     3.080
-636-04-4 c1ccc(cc1)NC(c2ccccc2)=S     3.030
-636-28-2 c1c(c(cc(c1Br)Br)Br)Br     5.130
-636-72-6 OCc1cccs1     0.870
*636-97-5 O=C(NN)c1ccc(cc1)[N+](=O)[O-]     0.350
*637-59-2 c1ccc(cc1)CCCBr     3.720
*637-61-6 O=C1C=CC(=NCl)C=C1     1.260
#638-20-0 O=C(NC(=O)C)NC(=O)C    -0.680
-638-42-6 O=C(OCCCCC)N     1.350
+639-58-7 c1ccc(cc1)[Sn](c2ccccc2)(c3ccccc3)Cl     4.190
#640-15-3 O(C)P(OC)(=S)SCCSCC     3.150
*640-61-9 O=S(=O)(NC)c1ccc(cc1)C     1.280
+640-79-9 O=C(O)CNC(=O)CCC(C)C2CCC3C4C(O)CC1CC(O)CCC1(C)C4(CCC23(C))     2.070
-643-15-2 C1=C(C(C(C(C1Cl)Cl)Cl)Cl)Cl     3.720
-644-08-6 c1ccc(cc1)c2ccc(cc2)C     4.630
#644-35-9 Oc1ccccc1CCC     2.930
+644-46-2 O=C1C=C(OC=C1(O))C    -0.590
-645-05-6 n1c(nc(nc1N(C)C)N(C)C)N(C)C     2.730
-645-56-7 Oc1ccc(cc1)CCC     3.200
-645-59-0 N#CCCc1ccccc1     1.720
*646-06-0 O1COCC1    -0.370
-646-14-0 O=[N+]([O-])CCCCCC     2.700
+646-20-8 N#CCCCCCC#N     0.050
*651-06-9 O=S(=O)(Nc1ncc(OC)cn1)c2ccc(N)cc2     0.410
-651-85-4 O=S(=O)(c1c(F)c(F)c(F)c(F)c1(F))C     1.110
-652-32-4 O=C(O)c1c(F)c(F)c(c(F)c1(F))C     3.150
-653-22-5 O=C(Nc1c(F)c(F)c(F)c(F)c1(F))C     1.700
-654-13-7 O=C(O)CC(n2nnc1ccccc12)C    -0.200
#654-42-2 Oc1cc(c(O)c(c1)C)C     1.000
*656-31-5 O=C(N)Nc1ccccc1(F)     0.880
#656-49-5 FC(F)(F)c1nc2cc(ccc2([nH]1))Cl     3.390
#658-43-5 O=S(=O)(Nc1ccccc1)C(F)F     1.950
-660-88-8 O=C(O)CCCCN    -2.630
+664-95-9 O=C(NC1CCCCC1)NS(=O)(=O)c2ccc(cc2)C     2.900
#670-96-2 n1cc[nH]c1c2ccccc2     1.880
*671-03-4 O=C(Oc1cc(c(cc1C)C)C)NC     2.520
+671-16-9 O=C(NC(C)C)c1ccc(cc1)CNNC     0.080
+672-66-2 c1ccc(cc1)P(C)C     2.570
*672-76-4 O=C1C=CC(=CC=C1(O))C(C)C     1.890
*673-31-4 O=C(OCCCc1ccccc1)N     1.960
-675-20-7 O=C1NCCCC1    -0.460
-675-21-8 Fc1cncnc1    -0.030
*678-26-2 FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F     4.400
*680-31-9 O=P(N(C)C)(N(C)C)N(C)C     0.280
*681-57-2 O=C(O)CCC(C(=O)O)(C)C     0.670
-683-18-1 CCCC[Sn](CCCC)(Cl)Cl     1.560
+683-57-8 O=C(N)CBr    -0.520
+683-72-7 O=C(N)C(Cl)Cl     0.190
+684-93-5 O=NN(C(=O)N)C    -0.030
+685-91-6 O=C(N(CC)CC)C     0.340
+687-48-9 O=C(OCC)N(C)C     0.890
*688-04-0 O=C(O)C(CC(=O)C)CCC     1.310
-688-84-6 O=C(OCC(CC)CCCC)C(=C)C     4.540
*692-94-4 O=C(OC)C=CC#CC#CC#CC     3.140
#693-02-7 C#CCCCC     2.730
-693-21-0 O=[N+]([O-])OCCOCCO[N+](=O)[O-]     0.980
-693-54-9 O=C(C)CCCCCCCC     3.730
*693-95-8 n1cscc1C     0.970
*693-98-1 n1cc[nH]c1C     0.240
-694-85-9 O=C1C=CC=CN1C    -0.230
#695-05-6 O=C1C2CC3C1C3(C2)     0.810
+695-19-2 O=C1C=CN(C=C1)C    -1.220
-695-34-1 n1ccc(cc1N)C     0.560
*695-94-3 OCCN1C(=NCC1)C     0.040
+695-99-8 O=C1C=CC(=O)C(=C1)Cl     0.840
#696-44-6 c1cc(cc(c1)C)NC     2.190
*698-63-5 O=Cc1oc(cc1)[N+](=O)[O-]     1.010
*698-67-9 O=C(N)c1ccc(cc1)Br     1.760
#698-87-3 OC(C)Cc1ccccc1     1.970
#699-18-3 O=[N+]([O-])C=Cc1occc1     1.560
#700-00-5 n2cnc1c(ncn1C)c2N    -0.030
-700-12-9 c1c(c(c(c(c1C)C)C)C)C     4.560
*700-13-0 Oc1cc(c(O)c(c1C)C)C     1.690
-700-38-9 O=[N+]([O-])c1ccc(cc1(O))C     2.310
#701-34-8 O=S(=O)(N)c1ccc(cc1)Br     1.360
#701-56-4 O(c1ccc(cc1)N(C)C)C     1.420
+701-65-5 c1ccc(cc1)SC(Cl)(Cl)Cl     3.780
#701-83-7 O=C(Oc1cccc(F)c1)C     1.740
*704-73-4 O=C(Oc1ccccc1(F))NC     1.250
-705-19-1 O=[N+]([O-])c1nc(n(c1)CCO)C    -0.590
#705-48-6 O=C(Oc1cccc(F)c1)NC     1.480
#705-60-2 O=[N+]([O-])C(=Cc1ccccc1)C     2.520
+705-62-4 c1ccc(cc1)NC(N(C)C)=S     1.040
*705-70-4 O=C(Oc1ccc(F)cc1)NC     1.280
+706-07-0 O=[N+]([O-])C=Cc1ccc(cc1)Cl     2.440
#706-14-9 O=C1OC(CC1)CCCCCC     2.720
-707-07-3 O(C)C(OC)(OC)c1ccccc1     2.270
*707-98-2 n2cnc1c(ncn1CCC)c2N     0.740
*709-79-5 N#CC(=Cc1ccccc1)C(=O)N     1.560
*709-98-8 O=C(Nc1ccc(c(c1)Cl)Cl)CC     3.070
*710-15-6 O=S(=O)(N)NCCc1ccccc1     0.810
*710-25-8 O=C(N)C=Cc1oc(cc1)[N+](=O)[O-]     0.650
*711-82-0 OCCOc1cccc2ccccc12     2.500
-713-05-3 O=C(NC)CCC(=O)c1cnccc1    -0.690
#716-79-0 n1c3ccccc3([nH]c1c2ccccc2)     3.240
*718-64-9 FC(F)(F)C(O)(c1ccccc1)C(F)(F)F     3.410
-719-22-2 O=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C     4.420
#721-50-6 O=C(Nc1ccccc1C)C(NCCC)C     2.110
*723-46-6 O=S(=O)(Nc1noc(c1)C)c2ccc(N)cc2     0.890
-723-62-6 O=C(O)c2c3ccccc3(cc1ccccc12)     3.850
+726-78-3 O=C1NC(=O)C(C(=O)N1C)(C2=CCCCC2)CC     2.250
#728-88-1 O=C(c1ccc(cc1)C)C(C)CN2CCCCC2     3.650
*731-27-1 O=S(=O)(N(c1ccc(cc1)C)SC(F)(Cl)Cl)N(C)C     3.900
+732-11-6 O=C1c2ccccc2(C(=O)N1CSP(OC)(OC)=S)     2.780
-732-26-3 Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C     6.060
*738-70-5 n1cc(c(nc1N)N)Cc2cc(OC)c(OC)c(OC)c2     0.910
#741-58-2 O=S(=O)(NCCSP(OC(C)C)(OC(C)C)=S)c1ccccc1     4.200
#742-20-1 O=S(=O)(N)c1cc2c(cc1Cl)NC(NS2(=O)(=O))CC3CCCC3     1.270
+745-65-3 O=C(O)CCCCCCC1C(=O)CC(O)C1(C=CC(O)CCCCC)     3.200
#746-53-2 O=C3c1cc(cc(c1c2c3(cc(cc2[N+](=O)[O-])[N+](=O)[O-]))[N+](=O)[O-])[N+](=O)[O-]     2.400
#749-02-0 O=C2NCN(c1ccccc1)C24(CCN(CCCC(=O)c3ccc(F)cc3)CC4)     3.030
-753-90-2 FC(F)(F)CN     0.240
+756-79-6 O=P(OC)(OC)C    -0.610
+758-96-3 O=C(N(C)C)CC    -0.110
+759-73-9 O=NN(C(=O)N)CC     0.230
+759-94-4 O=C(N(CCC)CCC)SCC     3.210
+760-60-1 O=NN(C(=O)N)CC(C)C     1.040
+764-13-6 C(C=C(C)C)=C(C)C     3.500
+764-42-1 N#CC=CC#N    -0.250
*765-30-0 NC1CC1     0.070
-765-43-5 O=C(C)C1CC1     0.490
*766-09-6 N1(CC)CCCCC1     1.750
*766-77-8 c1ccc(cc1)[Si](C)C     3.990
#767-00-0 N#Cc1ccc(O)cc1     1.600
+768-03-6 O=C(C=C)c1ccccc1     1.880
+768-32-1 c1ccc(cc1)[Si](C)(C)C     4.720
*768-59-2 OCc1ccc(cc1)CC     2.270
#768-66-1 N1C(C)(C)CCCC1(C)C     2.150
*768-94-5 NC23(CC1CC(CC(C1)C2)C3)     2.440
*768-95-6 OC23(CC1CC(CC(C1)C2)C3)     2.140
*769-92-6 Nc1ccc(cc1)C(C)(C)C     2.700
*770-09-2 c1ccc(cc1)C[Si](C)(C)C     4.130
*770-19-4 O=C(N)Nc1cccc(F)c1     1.290
#771-39-1 O=C1N=C(Oc2ccccc12)N     0.270
+771-50-6 O=C(O)c2c[nH]c1ccccc12     1.990
-771-61-9 Fc1c(F)c(F)c(O)c(F)c1(F)     3.230
#771-97-1 Nc1cc2ccccc2(cc1(N))     1.540
*771-99-3 c1ccc(cc1)C2CCNCC2     2.390
*774-40-3 O=C(OCC)C(O)c1ccccc1     1.530
+776-35-2 c1ccc3c(c1)c2ccccc2CC3     4.520
*776-75-0 O=C(c1ccccc1)N2CCCCC2     2.200
-777-59-3 O=NN(C(=O)Nc1ccc(F)cc1)C     1.880
-779-02-2 c1ccc3c(c1)cc2ccccc2c3C     5.070
+780-11-0 O=C(Oc1cccc(c1)C(C)(C)C)NC     2.930
#780-59-6 O=C1NC(=O)C(C(=O)N1C)(CC=C)CC=C     1.550
*780-69-8 O(CC)[Si](OCC)(OCC)c1ccccc1     2.990
-781-43-1 c1ccc3c(c1)c(c2ccccc2c3C)C     5.690
#786-19-6 O(CC)P(OCC)(=S)SCSc1ccc(cc1)Cl     5.330
#790-53-4 O=C(OCC)C(=Cc1ccc(F)cc1)C(=O)OCC     3.100
+791-28-6 O=P(c1ccccc1)(c2ccccc2)c3ccccc3     2.830
*815-24-7 O=C(C(C)(C)C)C(C)(C)C     3.000
+816-57-9 O=NN(C(=O)N)CCC     0.300
+817-99-2 [N-]=[N+]=CC(=O)NCC(=O)N    -1.260
#818-61-1 O=C(OCCO)C=C    -0.210
#819-06-7 FC(F)(F)CN(C)C     1.060
+821-10-3 C(#CCCl)CCl     2.010
-821-55-6 O=C(C)CCCCCCC     3.140
*822-36-6 n1c[nH]cc1C     0.230
#822-84-4 O=[N+]([O-])c1ccsc1     1.550
#822-86-6 C1CCC(C(C1)Cl)Cl     3.200
*823-09-6 n1cccnc1SC     1.010
*824-46-4 Oc1ccc(O)c(OC)c1     0.470
*824-75-9 O=C(N)c1ccc(F)cc1     0.910
+825-44-5 O=S2(=O)(C=Cc1ccccc12)     0.880
*825-56-9 n1nc(oc1)c2ccccc2     1.310
#825-86-5 O=S(=O)(N)c1ccc(cc1)I     1.590
*826-81-3 Oc1cccc2ccc(nc12)C     2.330
*827-42-9 O=C2C=C(c1ccccc1)SS2     3.010
+829-26-5 c1cc(cc2cc(c(cc12)C)C)C     4.730
*830-03-5 O=C(Oc1ccc(cc1)[N+](=O)[O-])C     1.500
#830-07-9 O=[N+]([O-])C=Cc1oc(cc1)[N+](=O)[O-]     1.300
+830-09-1 O=C(O)C=Cc1ccc(OC)cc1     2.680
+830-13-7 O=C1CCCCCCCCCCC1     4.100
#830-81-9 O=C(Oc1cccc2ccccc12)C     2.780
*830-96-6 O=C(O)CCc2c[nH]c1ccccc12     1.750
+831-61-8 O=C(OCC)c1cc(O)c(O)c(O)c1     1.300
+831-71-0 O=[N+]([O-])c1oc(C=NNC(N)=S)cc1     1.640
+831-82-3 Oc2ccc(Oc1ccccc1)cc2     3.350
+832-69-9 c1ccc3c(c1)ccc2c3(cccc2C)     5.080
+832-71-3 c1ccc3c(c1)ccc2ccc(cc23)C     5.150
#833-50-1 n1c(oc2ccccc12)c3ccccc3     3.670
+834-12-8 n1c(nc(nc1NC(C)C)SC)NCC     2.980
#834-91-3 O=C1NC(=O)C(=C(N1)C)N(CCF)CCCl     0.850
-836-30-6 O=[N+]([O-])c1ccc(cc1)Nc2ccccc2     3.740
-838-89-1 O=C(Nc1cccc(c1)C(F)(F)F)N(OC)C     2.640
+841-06-5 n1c(nc(nc1NC(C)C)SC)NCCCOC     2.820
*842-00-2 O=S(=O)(N)c2ccc(c1ccccc12)S(=O)(=O)CC     1.240
-846-49-1 O=C1Nc3ccc(cc3(C(=NC1(O))c2ccccc2Cl))Cl     2.390
-846-53-7 O=C1Nc3ccc(cc3(C(=NC1)c2ccccc2SC))Cl     2.990
-847-25-6 O=C(NC(CO)C(O)c1ccc(cc1)S(=O)(=O)C)C(Cl)Cl    -0.270
+857-62-5 Fc1ccc(cc1)C(O)CCCN3CCN(c2ccccc2(OC))CC3     3.400
#862-26-0 O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)O)Cc2ccc(O)cc2)C(C)C     2.430
+865-21-4 O=C(OC2C(O)(C(=O)OC)C5N(c1cc(OC)c(cc1C45(CCN3CC=CC2(CC)C34))C9(C(=O)OC)(c7[nH]c6ccccc6c7CCN8CC(CC(O)(C8)CC)C9))C)C     3.700
+865-24-7 O=C(OC2C(O)(C(=O)OC)C5N(c1cc(OC)c(cc1C45(CCN3CC=CC2(CC)C34))C9(C(=O)OC)(c7[nH]c6ccccc6c7CCN8CC(CC(O)(C8)CC)C9))C)CN(C)C     4.020
+865-52-1 C[Ge](C)(C)C     3.310
#868-77-9 O=C(OCCO)C(=C)C     0.470
+869-01-2 O=NN(C(=O)N)CCCC     1.040
*869-29-4 O=C(OC(OC(=O)C)C=C)C     0.780
-872-05-9 C=CCCCCCCCC     5.700
*872-31-1 c1cscc1Br     2.620
+872-50-4 O=C1N(C)CCC1    -0.380
*872-55-9 c1cc(CC)sc1     2.870
+872-85-5 O=Cc1ccncc1     0.430
*873-49-4 c1ccc(cc1)C2CC2     3.270
#873-62-1 N#Cc1cccc(O)c1     1.700
*873-63-2 OCc1cccc(c1)Cl     1.940
#873-76-7 OCc1ccc(cc1)Cl     1.960
*874-14-6 O=C1C=CN(C(=O)N1C)C    -0.540
+874-41-9 c1cc(c(cc1C)C)CC     4.470
*874-84-0 O=[N+]([O-])C=Cc1cccs1     1.960
*874-90-8 N#Cc1ccc(OC)cc1     1.700
*876-98-2 O=C(Oc1c(cccc1C)C)C     2.320
*877-11-2 c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)C     5.620
-877-22-5 O=C(O)c1cccc(OC)c1(O)     1.940
+877-95-2 O=C(NCCc1ccccc1)C     1.190
*879-39-0 O=[N+]([O-])c1cc(c(c(c1Cl)Cl)Cl)Cl     3.930
#881-07-2 O=[N+]([O-])c2cccc1ccc(nc12)C     1.990
#881-51-6 O=C(Nc1ccc(cc1[N+](=O)[O-])Cl)C     1.780
#882-06-4 O=C(O)C=Cc1ccc(cc1)[N+](=O)[O-]     2.120
#882-09-7 O=C(O)C(Oc1ccc(cc1)Cl)(C)C     2.570
*882-14-4 O=C(Nc1ccc(c(c1)Cl)Cl)C(C)C     3.720
*882-26-8 O=[N+]([O-])C=Cc1cccc(c1)[N+](=O)[O-]     1.820
#882-33-7 c1ccc(cc1)SSc2ccccc2     4.410
+883-93-2 n2c1ccccc1sc2c3ccccc3     4.260
+885-82-5 O=[N+]([O-])c1cc(ccc1(O))c2ccccc2     3.710
+886-50-0 n1c(nc(nc1NC(C)(C)C)SC)NCC     3.740
#886-59-9 O=C(Nc1ccccc1)NC2CCCCC2     2.770
*890-67-5 O=S(=O)(N)c1cc2c(cc1Cl)NC(NS2(=O)(=O))C     0.080
+891-60-1 O=C(NCCN(CC)CC)c1ccc(N)c(c1)Cl     1.700
+919-86-8 O=P(OC)(OC)SCCSCC     1.020
*920-66-1 FC(F)(F)C(O)C(F)(F)F     1.660
*923-26-2 O=C(OCC(O)C)C(=C)C     0.970
#923-99-9 O(CCC)P(OCCC)OCCC     2.260
+924-16-3 O=NN(CCCC)CCCC     2.630
-924-46-9 O=NN(C)CCC     0.560
+925-15-5 O=C(OCCC)CCC(=O)OCCC     2.160
#925-57-5 O=C(OC)CCCO    -0.060
-925-76-8 O=C(C=C)NCCN(C)C    -0.250
+928-51-8 OCCCCCl     0.850
-929-17-9 O=C(O)CCCCCCN    -3.030
-929-77-1 O=C(OC)CCCCCCCCCCCCCCCCCCCCC    10.200
-930-36-9 n1cccn1C     0.230
#930-55-2 O=NN1CCCC1    -0.190
+930-68-7 O=C1C=CCCC1     0.610
#931-63-5 n1cccnc1OC     0.230
#932-17-2 O=C(N1C(=O)CCC1)C    -0.050
#932-83-2 O=NN1CCCCCC1     0.920
#933-67-5 c2cc1cc[nH]c1c(c2)C     2.560
*933-78-8 Oc1cc(cc(c1Cl)Cl)Cl     3.840
-933-87-9 O=[N+]([O-])c1ncn(c1Br)C     0.360
*933-90-4 O=C(N)c1ncccc1(O)     0.650
-933-98-2 c1cc(c(c(c1)CC)C)C     4.340
*934-32-7 n1c(N)[nH]c2ccccc12     0.910
+934-74-7 c1c(cc(cc1C)CC)C     4.550
+934-80-5 c1cc(c(cc1CC)C)C     4.500
-935-30-8 O=C1NCCCCCCC1     0.670
*935-92-2 O=C1C=C(C(=O)C(=C1C)C)C     1.820
*935-95-5 Oc1c(c(cc(c1Cl)Cl)Cl)Cl     3.880
#936-02-7 O=C(NN)c1ccccc1(O)     0.600
#936-98-1 OCC2CC2(c1ccccc1)     1.950
#937-05-3 OC1CCC(CC1)C(C)(C)C     3.060
*937-40-6 O=NN(C)Cc1ccccc1     1.550
*938-16-9 O=C(c1ccccc1)C(C)(C)C     3.000
#938-22-7 O(c1c(cc(c(c1Cl)Cl)Cl)Cl)C     4.750
#938-33-0 n1cccc2cccc(OC)c12     1.840
*938-56-7 OCCn2nnc1ccccc12     0.500
#938-86-3 O(c1cc(c(c(c1Cl)Cl)Cl)Cl)C     4.510
#938-91-0 O=C(NC)N(c1ccccc1)C     1.020
*939-23-1 n1ccc(cc1)c2ccccc2     2.590
+939-27-5 c1ccc2cc(ccc2(c1))CC     4.380
+939-48-0 O=C(OC(C)C)c1ccccc1     3.180
-940-36-3 O=C(OC)Nc1ccc(cc1)Cl     2.550
+940-43-2 O=C(NC)CCc1ccccc1     1.170
#940-64-7 O=C(O)COc1ccc(cc1)C     1.860
*941-69-5 O=C1C=CC(=O)N1c2ccccc2     1.090
+942-24-5 O=C(OC)c2c[nH]c1ccccc12     2.570
*942-79-0 N#Cc1ccccc1(OC(=O)NC)     0.860
*943-49-7 N#Cc1cccc(OC(=O)NC)c1     0.970
*943-88-4 O=C(C=Cc1ccc(OC)cc1)C     2.250
+944-21-8 O=P(OCC)(CC)Sc1ccccc1     2.110
*944-22-9 O(CC)P(CC)(=S)Sc1ccccc1     3.940
-944-61-6 O(c1c(OC)c(c(c(c1Cl)Cl)Cl)Cl)C     4.860
+945-51-7 O=S(c1ccccc1)c2ccccc2     2.060
+946-76-9 N#CC(C#N)=NNc1ccc(cc1)Cl     3.390
*946-80-5 O(c1ccccc1)Cc2ccccc2     3.790
*947-04-6 O=C1NCCCCCCCCCCC1     2.920
*947-73-9 Nc2cc1ccccc1c3ccccc23     3.560
#947-84-2 O=C(O)c2ccccc2(c1ccccc1)     2.890
-949-67-7 O=C(OCC)C(N)Cc1ccc(O)cc1     0.720
-950-10-7 O=P(N=C1SCC(C)S1)(OCC)OCC     1.040
*950-35-6 O=[N+]([O-])c1ccc(OP(=O)(OC)OC)cc1     1.330
+950-37-8 O=C1N(N=C(OC)S1)CSP(OC)(OC)=S     2.200
#951-78-0 O=C1C=CN(C(=O)N1)C2OC(CO)C(O)C2    -1.510
#952-12-5 n1cccc2nc([nH]c12)c3ccc(cc3)C     3.020
*952-13-6 n1cccc2nc([nH]c12)c3ccc(cc3)Cl     2.950
*952-14-7 Fc1ccc(cc1)c2nc3ncccc3([nH]2)     2.520
*953-17-3 O(C)P(OC)(=S)SCSc1ccc(cc1)Cl     4.820
-959-98-8 O=S1OCC2C(CO1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl     3.830
-961-11-5 O=P(OC(=CCl)c1cc(c(cc1Cl)Cl)Cl)(OC)OC     3.530
#961-22-8 O=C1c2ccccc2(N=NN1CSP(=O)(OC)OC)     0.780
*962-58-3 O=P(Oc1nc(nc(c1)C)C(C)C)(OCC)OCC     2.070
-962-89-0 c1ccc(cc1)[Sn](c2ccccc2)(c3ccccc3)Br     4.500
+968-81-0 O=C(NC1CCCCC1)NS(=O)(=O)c2ccc(cc2)C(=O)C     2.440
+969-99-3 O=S3c1ccccc1N(c2cc(ccc23)Cl)CCCN(C)C     2.320
-976-71-6 O=C1OC4(CC1)(CCC3C5C=CC2=CC(=O)CCC2(C)C5(CCC34(C)))     2.680
-982-24-1 OCCN4CCN(CCC=C2c1ccccc1Sc3ccc(cc23)Cl)CC4     4.180
+987-24-6 O=C(OCC(=O)C3(O)(C(C)CC2C4CCC1=CC(=O)C=CC1(C)C4(F)(C(O)CC23(C))))C     2.770
+992-62-1 O=C3OC(CC)C(O)(C)C(O)C(C(=O)C(C)CC(O)(C)C(OC1OC(C)CC(NC)C1(O))C(C)C(OC2OC(C)C(O)C(OC)(C)C2)C3C)C     2.210
+997-95-5 O=NN(CC(C)C)CC(C)C     2.340
*999-10-0 O=C(OCC)CCCO     0.430
*999-29-1 [N-]=[N+]=CC(=O)NCC(=O)OCC    -0.080
*999-61-1 O=C(OCC(O)C)C=C     0.350
+1000-36-8 O=P(OCCCCC)(OCCCCC)C     3.740
-1000-49-3 CCCC[Si](C)(C)C     4.200
*1001-52-1 CCCC[Si](C)C     3.570
+1002-53-5 CCCC[Sn]CCCC     1.490
-1002-57-9 O=C(O)CCCCCCCN    -2.550
*1003-09-4 c1cc(Br)sc1     2.750
#1003-29-8 O=Cc1ccc[nH]1     0.640
#1003-31-2 N#Cc1cccs1     1.270
+1004-36-0 O=C1C=C(OC(=C1)C)C     0.100
*1006-59-3 Oc1c(cccc1CC)CC     3.030
#1006-94-6 O(c1ccc2[nH]ccc2(c1))C     2.060
-1007-28-9 n1c(nc(nc1NCC)Cl)N     1.150
*1007-36-9 O=C(Nc1ccccc1)NC     1.120
*1008-89-5 n1ccccc1c2ccccc2     2.630
-1009-17-2 O=C(NCCN)c1ccccc1     0.060
+1009-61-6 O=C(c1ccc(cc1)C(=O)C)C     1.340
*1010-60-2 O=C1C=C(C(=O)c2ccccc12)Cl     2.290
*1011-54-7 O=C(O)C=Cc1ccccc1(OC)     2.180
#1013-51-0 O=C(OC)Cn1c(ncc1[N+](=O)[O-])C     0.170
+1014-69-3 n1c(nc(nc1NC(C)C)SC)NC     2.380
-1014-70-6 n1c(nc(nc1NCC)SC)NCC     2.800
-1016-47-3 O=C(NCCc2c[nH]c1ccccc12)C     1.410
-1017-24-9 O=C(c1ccncc1)Cc2ccccc2     1.350
*1022-45-3 O=C1N=C(Nc2ccccc12)c3ccccc3     2.530
#1022-66-8 O=C3Nc1ccccc1CC3(c2ccccc2)     2.930
+1024-57-3 O1C2C1C(C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl)Cl     4.980
+1031-07-8 O=S1(=O)(OCC2C(CO1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)     3.660
+1034-01-1 O=C(OCCCCCCCC)c1cc(O)c(O)c(O)c1     3.660
+1068-57-1 O=C(NN)C    -1.580
-1071-83-6 O=C(O)CNCP(=O)(O)O    -4.000
*1072-83-9 O=C(c1ccc[nH]1)C     0.930
#1073-72-9 Oc1ccc(cc1)SC     1.780
+1074-17-5 c1ccc(c(c1)C)CCC     4.500
+1074-43-7 c1cc(cc(c1)CCC)C     4.670
-1074-55-1 c1cc(ccc1C)CCC     4.600
#1075-49-6 O=C(O)c1ccc(C=C)cc1     2.180
#1076-22-8 O=C1NC(=O)N(c2[nH]cnc12)C    -0.500
*1077-05-0 O(c1ccccc1)P2OCCO2     1.420
+1077-16-3 c1ccc(cc1)CCCCCC     5.520
-1078-71-3 c1ccc(cc1)CCCCCCC     5.370
-1080-06-4 O=C(OC)C(N)Cc1ccc(O)cc1     0.290
-1081-15-8 O=[N+]([O-])c1ccc(NN=C)c(c1)[N+](=O)[O-]     2.330
-1081-34-1 c3cc(c2ccc(c1cccs1)s2)sc3     5.570
+1081-77-2 c1ccc(cc1)CCCCCCCCC     7.110
#1082-23-1 O(c1ccc(c(OC)c1(OC))CC(N)C)C     1.510
#1082-88-8 O(c1cc(cc(OC)c1(OC))CC(N)C)C     1.210
#1083-09-6 O(c1cc(OC)c(cc1(OC))CC(N)C)C     1.740
-1083-27-8 O=C(OCCCCCC)c1ccc(O)cc1     4.350
+1083-41-6 O=C(OCCCC)c1cc(O)c(O)c(O)c1     2.410
*1083-48-3 O=[N+]([O-])c1ccc(cc1)Cc2ccncc2     2.880
+1083-59-6 O=[N+]([O-])c2oc(C=Cc1ncccn1)cc2     1.340
+1085-12-7 O=C(OCCCCCCC)c1ccc(O)cc1     4.830
-1085-98-9 O=S(=O)(N(c1ccccc1)SC(F)(Cl)Cl)N(C)C     3.700
-1087-26-9 O=C(OCCCCCC)c1cc(O)c(O)c(O)c1     3.170
*1088-11-5 O=C1Nc3ccc(cc3(C(=NC1)c2ccccc2))Cl     2.930
+1090-16-0 O=C2c3ccccc3(C(=O)C(=C2(Nc1ccccc1))Cl)     4.220
-1113-02-6 O=C(NC)CSP(=O)(OC)OC    -0.750
+1114-71-2 O=C(N(CC)CCCC)SCCC     3.830
*1116-82-1 N#CCCN(N=O)CCC#N     0.080
+1118-46-3 CCCC[Sn](Cl)(Cl)Cl     0.410
+1118-68-9 O=C(O)CN(C)C    -2.910
*1119-40-0 O=C(OC)CCCC(=O)OC     0.620
-1120-28-1 O=C(OC)CCCCCCCCCCCCCCCCCCC     9.300
+1120-34-9 O=C(OC)CCCCCCCCCCCC=CCCCCCCCC     9.320
#1120-87-2 n1ccc(cc1)Br     1.540
-1120-88-3 n1ncc(cc1)C    -0.320
#1120-90-7 n1cccc(c1)I     1.800
-1120-95-2 n1nc(ccc1)Cl     0.100
+1121-07-9 O=C1N(C(=O)CC1)C    -0.950
+1121-60-4 O=Cc1ncccc1     0.440
-1122-54-9 O=C(c1ccncc1)C     0.480
+1122-61-8 O=[N+]([O-])c1ccncc1     0.330
+1122-62-9 O=C(c1ncccc1)C     0.850
*1122-81-2 n1ccc(cc1)CCC     2.100
*1123-54-2 n1nc2c(ncnc2([nH]1))N    -0.960
+1124-11-4 n1c(c(nc(c1C)C)C)C     1.280
*1125-78-6 Oc1ccc2c(c1)CCCC2     2.900
*1125-80-0 n1cc2ccccc2(cc1C)     2.680
*1126-00-7 n1cccn1c2ccccc2     2.200
-1126-46-1 O=C(OC)c1ccc(cc1)Cl     2.870
-1126-78-9 c1ccc(cc1)NCCCC     3.580
-1127-76-0 c1ccc2c(c1)cccc2CC     4.400
#1128-05-8 O=C(c1csc2ccccc12)C     2.780
#1128-78-5 O=C(Oc1ccccc1C)NC     1.460
*1129-26-6 O=S(=O)(N)c1ccc(OC)cc1     0.470
-1129-37-9 O=[N+]([O-])c1ccc(C=NO)cc1     1.950
#1129-41-5 O=C(Oc1cccc(c1)C)NC     1.700
#1129-48-2 O=C(Oc1ccc(cc1)C)NC     1.660
*1129-50-6 O=C(Nc1ccccc1)CCC     2.050
-1131-64-2 N=C(N)N2Cc1ccccc1CC2     0.750
#1132-18-9 O=S(=O)(N)c1ccc(cc1)CCC     1.640
-1132-21-4 O=C(O)c1cc(OC)cc(OC)c1     2.190
-1134-23-2 O=C(N(CC)C1CCCCC1)SCC     3.880
-1134-47-0 O=C(O)CC(c1ccc(cc1)Cl)CN    -0.960
#1134-61-8 C(#Cc2ccc(c1cccs1)s2)C=C     5.150
-1134-87-8 O=C(C)C(C(=O)C)Cc1ccccc1     1.890
*1135-00-8 O=S(=O)(N)c1ccc(cc1)CCCC     2.450
#1135-24-6 O=C(O)C=Cc1ccc(O)c(OC)c1     1.510
*1135-43-9 O=C(Oc1ccc(cc1)C(=O)C)NC     1.010
-1135-58-6 O=C(N)Nc1cccc(c1)NC(=O)N     0.580
*1137-42-4 O=C(c1ccccc1)c2ccc(O)cc2     3.070
+1137-96-8 [O-][N+](=Cc1ccccc1)c2ccccc2     1.880
#1138-58-5 O=S(=O)(N)c1ccc(OCCCC)cc1     2.050
-1138-60-9 O=C(OC(C)C)c1cc(O)c(O)c(O)c1     1.540
*1141-88-4 Nc1ccccc1SSc2ccccc2(N)     3.050
+1142-70-7 O=C1NC(=O)C(C(=O)N1)(CC(=C)Br)C(C)CC     2.200
*1143-78-8 O=C(OCC)CC(n2nnc1ccccc12)C     2.270
-1145-46-6 O=S(=O)(N)c1ccc(OCCCCCC)cc1     2.930
*1146-98-1 O=C2c3ccccc3(C(=O)C2(c1ccc(cc1)Br))     3.760
*1146-99-2 O=C2c3ccccc3(C(=O)C2(c1ccc(cc1)Cl))     3.610
+1148-79-4 n1ccccc1c2nc(ccc2)c3ncccc3     1.960
-1151-51-5 O=C(Nc1ccc(cc1)Cl)c2cc(cc(c2(O))Cl)Cl     5.150
-1152-72-3 O=C(OCC(C#Cc1ccc(C#CC#CC)s1)Cl)C     4.600
+1155-00-6 O=[N+]([O-])c1ccccc1SSc2ccccc2[N+](=O)[O-]     3.370
+1156-19-0 O=C(NN1CCCCCC1)NS(=O)(=O)c2ccc(cc2)C     2.690
*1159-93-9 O=C2c3ccccc3(Nc1cc(ccc1N2CCN(C)C)Cl)     3.730
-1164-13-2 O=S(=O)(Nc1nc(nc(OCC)c1)OCC)c2ccc(N)cc2     2.400
*1165-48-6 O=C2c3ccc(OC)c(c3(OC(c1ccccc1)=C2C))CN(C)C     3.650
+1182-87-2 O=CC56(CCC(OC1OC(C)C(O)C(OC)C1(O))CC6(CCC3C5(CCC4(C)(C(C2=CC(=O)OC2)CCC34(O)))))     1.050
#1185-97-3 O=P(OC)(OC)C=C(Cl)Cl     1.400
#1188-09-6 O=C(OCCCOC(=O)C(=C)C)C(=C)C     1.860
-1190-48-3 O=CNCCCCC(N)C(=O)O    -2.840
+1192-62-7 O=C(c1occc1)C     0.520
-1193-62-0 O=C(OC)c1ccc[nH]1     1.170
-1193-82-4 O=S(c1ccccc1)C     0.550
*1194-65-6 N#Cc1c(cccc1Cl)Cl     2.740
*1195-08-0 O=CC1=CNC(=O)NC1(=O)    -1.030
*1195-14-8 c1ccc2c(c1)cc(C)s2     3.710
+1195-16-0 O=C(NC1C(=O)SCC1)C    -0.350
#1196-01-6 O=C1C=C(C)C2CC1C2(C)(C)     2.230
#1197-19-9 N#Cc1ccc(cc1)N(C)C     2.200
*1197-22-4 O=S(=O)(Nc1ccccc1)C     0.950
#1197-50-8 ON=CCCc1ccccc1     1.560
+1198-55-6 Oc1c(O)c(c(c(c1Cl)Cl)Cl)Cl     4.290
-1199-98-0 O=C(N)CCCc1ccccc1     1.410
*1199-99-1 c1ccc(cc1)CCCN(C)C     2.730
#1200-06-2 O=C(Oc1ccc(OC)cc1)C     1.540
-1201-56-5 OC(c1ccccc1)C(N(C)C)C     1.700
+1202-04-6 O=C(OC)c1cc2ccccc2([nH]1)     2.450
*1202-32-0 O=[N+]([O-])C(=Cc1ccccc1)CC     2.860
*1207-63-2 O=S2(=O)(NC(=Nc1ccc(cc12)Cl)CC)     1.620
#1209-98-9 c1ccc(cc1)C3C(NCC)C2CCC3(C2)     3.200
*1210-12-4 N#Cc1c3ccccc3(cc2ccccc12)     4.260
*1212-29-9 N(C(NC1CCCCC1)=S)C2CCCCC2     3.690
#1214-32-0 O=[N+]([O-])c2ccc3c1ccc(N)cc1Cc3(c2)     3.060
*1214-39-7 n2cnc(NCc1ccccc1)c3nc[nH]c23     1.570
#1216-40-6 O=C1NC(=O)C(C(=O)N1)(CC(=C)Br)C(C)CCC     2.090
*1220-55-9 O=C(NN1CCCC1)NS(=O)(=O)c2ccc(cc2)C     0.650
#1220-83-3 O=S(=O)(Nc1ncnc(OC)c1)c2ccc(N)cc2     0.700
-1224-47-1 O=C(NN1CCCCC1)NS(=O)(=O)c2ccc(cc2)Cl     0.840
#1225-64-5 c1ccc3c(c1)N(c2cc(ccc2S3)Cl)CCCNC     4.940
#1228-19-9 O=C(NN1CCCCCC1)NS(=O)(=O)c2ccc(cc2)Cl     1.640
+1241-94-7 O=P(Oc1ccccc1)(Oc2ccccc2)OCC(CC)CCCC     5.730
-1401-69-0 O=CCC4CC(C(=O)C=CC(=CC(COC1OC(C)C(O)C(OC)C1(OC))C(OC(=O)CC(O)C(C)C4(OC3OC(C)C(OC2OC(C)C(O)C(O)(C)C2)C(N(C)C)C3(O)))CC)C)C     1.630
+1404-64-4 O=C(C=CC=1C(=O)NC(=O)NC=1C)NC(CO)CS(=O)CSC    -1.710
-1405-86-3 O=C(O)C7OC(OC1C(OC(C(=O)O)C(O)C1(O))OC3CCC4(C)(C5C(=O)C=C2C6CC(C(=O)O)(C)CCC6(C)(CCC2(C)C5(C)(CCC4(C3(C)(C))))))C(O)C(O)C7(O)     2.800
+1420-55-9 c1ccc3c(c1)N(c2cc(ccc2S3)SCC)CCCN4CCN(C)CC4     5.410
+1427-45-8 O=C1Nc3ccc(cc3(C(=NC1)c2ccccc2C(F)(F)F))[N+](=O)[O-]     2.510
*1431-39-6 O=S(=O)(N)c2cccc1c2(cccc1N(C)C)     2.010
#1436-34-6 O1CC1CCCC     1.950
+1436-43-7 N#Cc1nc2ccccc2(cc1)     1.600
+1437-15-6 n1ccccc1C=Cc2ncccc2     2.110
+1441-44-7 n1cccc(c1)CCCCN(C)C     1.490
-1443-80-7 N#Cc1ccc(cc1)C(=O)C     1.220
*1443-94-3 O=C(NN1CCCCC1)NS(=O)(=O)c2ccc(cc2)C     1.340
*1448-87-9 n1cc(nc2ccccc12)Cl     2.230
+1451-20-3 O(c1cc(cc2OC(C)(C)C3CC=C(C)CC3(c12))CCCCC)C     8.060
*1452-77-3 O=C(N)c1ncccc1     0.150
-1453-82-3 O=C(N)c1ccncc1    -0.280
+1454-80-4 Nc1ccccc1c2ccccc2(N)     1.340
*1455-77-2 n1[nH]c(nc1N)N    -1.610
+1455-84-1 n1oc(nc1C)c2ncccc2     0.890
#1456-28-6 O=NN1CC(OC(C)C1)C     0.320
*1457-85-8 O=C(OCC)C(=O)Nc1ccccc1     1.480
-1460-57-7 OC1CCCCC1(O)     0.160
*1461-22-9 CCCC[Sn](CCCC)(CCCC)Cl     4.760
#1461-23-0 CCCC[Sn](CCCC)(CCCC)Br     5.070
+1464-44-4 OCC2OC(Oc1ccccc1)C(O)C(O)C2(O)    -0.820
#1466-76-8 O=C(O)c1c(OC)cccc1(OC)     0.660
*1467-23-8 O=C(NCC)NS(=O)(=O)c1ccc(cc1)C     1.140
*1467-34-1 O=C(Nc1cc(c(c(c1)C)C)C)C     2.500
#1467-79-4 N#CN(C)C    -0.150
+1468-83-3 O=C(c1ccsc1)C     1.240
#1468-95-7 OCc2c3ccccc3(cc1ccccc12)     3.040
#1470-44-6 O=C2c3ccccc3(C(=O)C2(c1cccc(c1)Cl))     3.610
-1477-50-5 O=C(O)c1cc2ccccc2([nH]1)     2.310
*1480-19-9 O=C(c1ccc(F)cc1)CCCN3CCN(c2ccccc2(OC))CC3     3.600
#1483-24-5 O=C(c1ccccc1)N(N)C     0.700
*1492-96-2 O=C1Nc3ccc(cc3(C(=NC1)c2ccc(F)cc2))Cl     2.900
+1498-96-0 O=C(O)c1ccc(OCCCC)cc1     3.570
-1499-10-1 c1ccc(cc1)c5c2ccccc2c(c3ccccc3)c4ccccc45     8.460
#1501-05-9 O=C(O)CCCC(=O)c1ccccc1     1.490
#1502-22-3 O=C1CCCCC1C2=CCCCC2     3.170
*1504-26-3 O=C(Nc1ccccc1[N+](=O)[O-])Cc2ccccc2     2.730
+1510-24-3 C(=Nc1ccc(cc1)c2ccccc2)=S     4.660
-1513-31-1 O=S(=O)(Nc1ccc(cc1)Cl)C(F)F     2.840
+1513-65-1 Fc1nc(F)ccc1     1.170
+1515-85-1 N#Cc1ccc(cc1)COC     1.230
-1517-63-1 OC(c1ccccc1)c2ccc(cc2)C     3.130
+1517-69-7 OC(c1ccccc1)C     1.420
*1523-06-4 O=C(Oc1cccc(c1)[N+](=O)[O-])C     1.820
*1532-84-9 n1ccc2ccccc2(c1N)     1.900
*1535-61-1 O=S(=O)(N)c2cc1c(N=CNS1(=O)(=O))cc2(F)    -0.290
+1538-74-5 O=C(OCCCC)Nc1ccccc1     3.300
#1542-59-2 Fc1ccc(cc1)N2C(=NC(=NC2(C)C)N)N     0.370
#1547-10-0 O=S(=O)(N)c1cc2c(cc1Cl)NC(NS2(=O)(=O))C(F)(F)F     0.490
*1551-06-0 c1c[nH]c(c1)CC     1.590
*1552-94-9 O=C(O)C=CC=Cc1ccccc1     3.150
#1553-60-2 O=C(O)Cc1ccc(cc1)CC(C)C     3.350
*1555-94-8 n1cccc2cccc(OCC)c12     2.250
+1558-17-4 n1cnc(cc1C)C     0.620
+1563-66-2 O=C(Oc2cccc1c2(OC(C)(C)C1))NC     2.320
+1565-17-9 O=C(c1ccc(cc1)S(=O)(=O)N)C     0.200
+1567-89-1 O=[N+]([O-])c1ccc(NN=C(C)C)c(c1)[N+](=O)[O-]     3.050
-1568-70-3 O=[N+]([O-])c1cc(OC)ccc1(O)     2.020
*1570-45-2 O=C(OCC)c1ccncc1     1.430
*1570-64-5 Oc1ccc(cc1C)Cl     2.630
*1571-33-1 O=P(O)(O)c1ccccc1     0.540
*1571-92-2 O=[N+]([O-])c1ccc2[nH]c(nc2(c1))c3ccccc3C     3.420
+1574-10-3 O=C(N)NN=Cc1ccccc1     1.270
#1574-41-0 C=CC=CC     2.420
#1576-17-6 O=C(Nc1ccccc1)N(OC)C     1.290
-1576-42-7 O=C(N)c1cccc(c1)S(=O)(=O)N    -0.840
*1576-43-8 O=S(=O)(N)c1ccc(O)cc1     0.060
+1582-09-8 O=[N+]([O-])c1cc(cc(c1N(CCC)CCC)[N+](=O)[O-])C(F)(F)F     5.340
+1582-75-8 O=C1OC4(CC1)(CCC3C5CCC2=CC(=O)CCC2(C)C5(F)(C(O)CC34(C)))     2.400
#1585-79-1 O=C(OCC)CN1C(=O)C=CC1(=O)     0.490
+1592-38-7 OCc1ccc2ccccc2(c1)     2.210
-1592-82-1 O=[N+]([O-])c1ccc(OP(OC)(OC)=S)cc1C(C)C     4.050
+1596-84-5 O=C(O)CCC(=O)NN(C)C    -1.500
*1603-41-4 n1cc(ccc1N)C     1.020
+1606-67-3 Nc1ccc2ccc3cccc4ccc1c2c34     4.310
*1608-68-0 O=C(Oc1ccccc1C(C)C)C     2.780
+1610-17-9 n1c(nc(nc1NCC)NC(C)C)OC     2.690
+1610-18-0 n1c(nc(nc1NC(C)C)NC(C)C)OC     2.990
+1611-38-7 O=C(C=Cc1ccc(F)cc1)C     2.220
+1611-63-8 O=C(Nc1ccccc1)NC2(C)(CCCCC2)     3.600
-1612-15-3 O=C(OCC)CC(n1nc2ccccc2(n1))C     2.700
+1615-06-1 O=S1(=O)(Nc2ccccc2(N1))     1.120
-1617-93-2 n1nc(oc1N)CCc2ccccc2     1.190
-1620-75-3 N#Cc1nc(ccc1)C     0.840
#1622-57-7 n1c(N)n(c2ccccc12)C     0.950
#1622-61-3 O=C1Nc3ccc(cc3(C(=NC1)c2ccccc2Cl))[N+](=O)[O-]     2.410
+1622-62-4 O=C1N(c3ccc(cc3(C(=NC1)c2ccccc2(F)))[N+](=O)[O-])C     2.060
#1623-19-4 O=P(OCC=C)(OCC=C)OCC=C     1.760
#1627-73-2 N(=Cc1ccccc1)NC(N)=S     1.860
*1628-89-3 n1ccccc1OC     1.340
-1632-76-4 n1nc(ccc1)C    -0.350
-1633-44-9 N#Cc1cnccc1(C#N)     0.240
#1634-04-4 O(C)C(C)(C)C     0.940
+1636-33-5 C(=Nc1ccc2ccccc2(c1))=S     4.340
-1638-22-8 Oc1ccc(cc1)CCCC     3.650
-1639-32-3 O=C(Nc1ccc(c(c1C)C)C)C     1.760
#1642-81-5 O=C(O)c1ccc(cc1)CCl     2.120
#1643-15-8 O=C(O)COc1cccc(c1)C     1.780
+1643-16-9 O=C(O)COc1ccc(cc1)C(C)C     2.690
*1646-27-1 O=C(OC)c1oc2ccccc2(c1)     2.530
#1646-88-4 O=C(ON=CC(C)(C)S(=O)(=O)C)NC    -0.570
#1649-18-9 O=C(c1ccc(F)cc1)CCCN3CCN(c2ncccc2)CC3     3.300
#1668-19-5 O3c1ccccc1C(=CCCN(C)C)c2ccccc2C3     4.290
+1670-14-0 N=C(N)c1ccccc1     0.650
#1670-84-4 O=C(N)c1cc2ccccc2([nH]1)     1.610
-1670-86-6 O=C(N)c2cccc1[nH]ccc12     0.660
#1670-87-7 O=C(N)c1ccc2[nH]ccc2(c1)     0.870
+1671-82-5 O=[N+]([O-])c1nccn1C    -0.170
-1672-46-4 O=C1OCC(=C1)C3CCC4(O)(C5CCC2CC(O)CCC2(C)C5(CC(O)C34(C)))     1.100
*1673-47-8 O=C(NN)c1cccc(c1)Cl     1.180
-1675-02-1 O=C3OC(CC)C(O)(C)C(O)C(C(=O)C(C)CC(O)(C)C(OC1OC(C)CC(N(C)C)C1(O))C(C)C(OC2OC(C)C(O)C(O)(C)C2)C3C)C     1.260
*1677-27-6 O=C2c1ccccc1SS2     2.730
*1678-25-7 O=S(=O)(Nc1ccccc1)c2ccccc2     2.580
-1678-91-7 CCC1CCCCC1     4.560
*1680-21-3 O=C(OCCOCCOCCOC(=O)C=C)C=C     0.960
#1680-44-0 n1nc(c[nH]1)c2ccccc2     1.910
#1689-09-4 O=C1OC(c2ccccc12)(C)C     1.730
+1689-83-4 N#Cc1cc(c(O)c(c1)I)I     3.430
-1689-99-2 N#Cc1cc(c(OC(=O)CCCCCCC)c(c1)Br)Br     6.100
*1695-04-1 O(c1ccccc1)c2ccccc2(OC)     2.920
-1696-17-9 O=C(c1ccccc1)N(CC)CC     1.250
*1698-60-8 O=C1C(=C(N)C=NN1c2ccccc2)Cl     1.140
+1698-62-0 O=C1C(=C(C=NN1c2ccccc2)NC)Cl     1.190
+1701-69-5 O=C(c1ccncc1)CC     0.770
-1702-17-6 O=C(O)c1nc(ccc1Cl)Cl     1.060
*1708-29-8 O1CC=CC1     0.460
#1709-52-0 O=S(=O)(NC)c1ccc(N)cc1    -0.010
*1709-59-7 O=S(=O)(c1ccc(N)cc1)N(C)C     0.670
*1722-10-7 n1nc(ccc1OC)Cl     0.890
+1722-12-9 n1cccnc1Cl     0.360
*1722-18-5 n1cnc(nc1)c2ccccc2     1.930
+1726-94-9 C(=NC(c1ccccc1)(c2ccccc2)c3ccccc3)=S     7.020
-1730-37-6 c1ccc3c(c1)c2cccc(c2C3)C     4.970
-1731-84-6 O=C(OC)CCCCCCCC     4.320
#1732-08-7 O=C(OC)CCCCCC(=O)OC     1.380
-1737-06-0 O=C(Nc1ccc(OC(F)(F)F)cc1)C     2.620
+1740-57-4 O=C(N)c1cccc(c1)C(=O)N    -0.210
+1746-01-6 O1c3cc(c(cc3(Oc2cc(c(cc12)Cl)Cl))Cl)Cl     6.800
#1746-13-0 O(c1ccccc1)CC=C     2.940
+1746-25-4 n1c([nH]c(c1I)I)I     2.780
+1746-81-2 O=C(Nc1ccc(cc1)Cl)N(OC)C     2.300
+1747-53-1 O=C(OCC)C1=CC(=O)NC(=O)N1     0.680
+1752-26-7 O=C(O)C3N2C(=O)C(NC(=O)CCOc1ccccc1)C2SC3(C)(C)     2.280
-1752-96-1 O=C(Nc1ccccc1)c2cnccc2     1.730
+1758-88-9 c1cc(c(cc1C)CC)C     4.430
+1759-02-0 O=C(Oc1ccc(cc1)Cl)N2CCCC2     3.380
#1759-53-1 O=C(O)C1CC1     0.630
+1762-26-1 CC[Pb](C)(C)C     3.880
-1762-27-2 CC[Pb](C)(C)CC     4.040
*1771-65-9 O=C(O)C(C)CC(=O)c1ccccc1     1.620
-1783-81-9 Nc1cccc(c1)SC     1.450
*1792-40-1 O=[N+]([O-])c1ccc2[nH]c(nc2(c1))C     1.940
-1798-03-4 O=C(O)COc1ccccc1CC     2.530
+1798-06-7 O=C(O)Cc1ccc(cc1)I     2.640
#1798-09-0 O=C(O)Cc1cccc(OC)c1     1.500
-1798-11-4 O=C(O)COc1ccc(cc1)[N+](=O)[O-]     1.480
-1798-99-8 O=C(O)COc1cccc(c1)Br     2.220
#1801-72-5 O=C(NCC=C)NCC=C     0.640
*1805-02-3 n1c(N)n(c2ccc(OC)cc12)C     0.870
*1805-32-9 OCc1ccc(c(c1)Cl)Cl     2.740
*1812-30-2 O=C1Nc3ccc(cc3(C(=NC1)c2ncccc2))Br     2.050
+1817-47-6 O=[N+]([O-])c1ccc(cc1)C(C)C     3.450
*1821-12-1 O=C(O)CCCc1ccccc1     2.420
-1821-33-6 O=C(Nc1ccccc1)NC(=O)c2ccccc2     3.390
#1824-46-0 O=S(=O)(N)c1cc2c(cc1C)NCNS2(=O)(=O)    -0.220
*1824-47-1 O=S(=O)(N)c1cc2c(cc1Cl)NC(NS2(=O)(=O))CCl     0.110
#1824-50-6 O=S(=O)(N)c1cc2c(cc1Cl)NC(NS2(=O)(=O))Cc3ccccc3     0.930
*1824-58-4 O=S(=O)(N)c1cc2c(cc1Cl)NC(NS2(=O)(=O))CC     0.300
#1825-21-4 O(c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)C     5.450
#1825-30-5 c2cc1c(cccc1Cl)c(c2)Cl     4.670
#1825-31-6 c1ccc2c(c1)c(ccc2Cl)Cl     4.660
#1826-11-5 n1ccsc1c2ccccc2     2.770
*1828-76-8 O=C1OC(O)(c2ccccc12)C     0.810
#1829-37-4 O=C(Oc1ccccc1Br)C     2.200
-1832-68-4 O=P(OCCCCCCCC)(OCCCCCCCC)C     6.130
#1836-75-5 O=[N+]([O-])c2ccc(Oc1ccc(cc1Cl)Cl)cc2     4.640
#1836-77-7 O=[N+]([O-])c2ccc(Oc1c(cc(cc1Cl)Cl)Cl)cc2     4.970
*1841-19-6 O=C2NCN(c1ccccc1)C25(CCN(CCCC(c3ccc(F)cc3)c4ccc(F)cc4)CC5)     5.860
#1861-32-1 O=C(OC)c1c(c(c(C(=O)OC)c(c1Cl)Cl)Cl)Cl     4.280
-1861-40-1 O=[N+]([O-])c1cc(cc(c1N(CC)CCCC)[N+](=O)[O-])C(F)(F)F     5.290
*1864-94-4 O=COc1ccccc1     1.260
-1867-66-9 O=C2CCCCC2(NC)(c1ccccc1Cl)     2.180
+1871-96-1 N#CCCCCCCCCC#N     1.750
#1874-12-0 O=C(OCC)C=Cc1oc(cc1)[N+](=O)[O-]     2.100
-1874-22-2 O=CC=Cc1oc(cc1)[N+](=O)[O-]     0.960
#1874-24-4 O=C(OC)C=Cc1oc(cc1)[N+](=O)[O-]     1.650
-1877-71-0 O=C(O)c1cccc(c1)C(=O)OC     1.830
*1877-72-1 N#Cc1cccc(c1)C(=O)O     1.480
#1877-73-2 O=C(O)Cc1cccc(c1)[N+](=O)[O-]     1.450
#1877-75-4 O=C(O)COc1ccc(OC)cc1     1.230
-1878-49-5 O=C(O)COc1ccccc1C     1.980
#1878-51-9 O=C(O)COc1cccc(c1)CC     2.250
-1878-52-0 O=C(O)COc1cccc(c1)C(C)C     2.590
-1878-53-1 O=C(O)COc1cccc(c1)CCCC     3.180
-1878-55-3 O=C(O)COc1cccc(c1)C(C)(C)C     2.960
+1878-56-4 O=C(O)COc1ccc(cc1)C2CCCCC2     3.790
#1878-57-5 O=C(O)COc1cccc(c1)c2ccccc2     3.180
+1878-58-6 O=C(O)COc1ccc2c(c1)CCC2     2.330
-1878-59-7 O=C(O)COc1ccc2c(c1)CCCC2     2.670
-1878-61-1 O=C(O)c1cccc(OCC(=O)O)c1     1.110
#1878-62-2 O=C(O)COc1ccccc1(C(=O)C)     1.250
#1878-65-5 O=C(O)Cc1cccc(c1)Cl     2.090
#1878-66-6 O=C(O)Cc1ccc(cc1)Cl     2.120
*1878-67-7 O=C(O)Cc1cccc(c1)Br     2.370
*1878-68-8 O=C(O)Cc1ccc(cc1)Br     2.310
+1878-69-9 O=C(O)Cc1cccc(c1)I     2.620
#1878-71-3 N#Cc1cccc(c1)CC(=O)O     1.180
*1878-76-8 O=C(O)COc1cccc(c1)SC     1.900
*1878-80-4 O=C(O)COc1cccc(c1)C(=O)C     0.980
*1878-81-5 O=C(O)COc1ccc(cc1)C(=O)C     0.870
#1878-82-6 N#Cc1ccc(OCC(=O)O)cc1     0.930
#1878-83-7 O=C(O)COc1cccc(O)c1     0.760
#1878-84-8 O=C(O)COc1ccc(O)cc1     0.650
*1878-85-9 O=C(O)COc1ccccc1(OC)     0.980
#1878-87-1 O=C(O)COc1ccccc1[N+](=O)[O-]     1.130
*1878-88-2 O=C(O)COc1cccc(c1)[N+](=O)[O-]     1.370
#1878-89-3 O=C(O)COc1cccc(c1)NC(=O)c2ccccc2     1.990
-1878-91-7 O=C(O)COc1ccc(cc1)Br     2.450
+1878-92-8 O=C(O)COc1ccccc1I     2.330
+1878-93-9 O=C(O)COc1cccc(c1)I     2.440
#1879-56-7 O=C(O)COc1ccccc1Br     2.040
*1879-58-9 N#Cc1cccc(OCC(=O)O)c1     0.950
-1879-77-2 O=C1C=CC3(C(=C1)CCC2C4CC(C)C(O)(C(=O)C)C4(C)(CC(O)C23(F)))(C)     2.350
#1882-26-4 O=C(OCc1nc(ccc1)COC(=O)NC)NC     0.240
#1883-15-4 O=P(O)(O)Oc1cnc(c(O)c1CO)C    -0.640
*1885-29-6 N#Cc1ccccc1(N)     1.400
+1885-38-7 N#CC=Cc1ccccc1     1.960
*1885-87-6 N(=Cc1ccccc1)N2CCCCC2     3.040
#1891-90-3 O=C(N)c1ccc(cc1)C(F)(F)F     1.710
-1893-33-0 O=C(N)C3(N1CCCCC1)(CCN(CCCC(=O)c2ccc(F)cc2)CC3)     2.020
+1897-45-6 N#Cc1c(c(C#N)c(c(c1Cl)Cl)Cl)Cl     3.050
#1899-48-5 n1c(nc2ccccc2(c1N))N     1.000
#1899-94-1 O=S(=O)(N)c1cccc(c1)C     0.850
*1904-58-1 O=C(NN)c1ccccc1(N)    -0.180
+1912-24-9 n1c(nc(nc1NC(C)C)Cl)NCC     2.610
+1912-25-0 n1c(nc(nc1N(CC)CC)Cl)NC(C)C     3.940
+1912-26-1 n1c(nc(nc1N(CC)CC)Cl)NCC     3.340
#1918-00-9 O=C(O)c1c(OC)c(ccc1Cl)Cl     2.210
+1918-16-7 O=C(N(c1ccccc1)C(C)C)CCl     2.180
+1918-18-9 O=C(OC)Nc1ccc(c(c1)Cl)Cl     3.320
#1929-29-9 O=C(O)CCc1ccc(OC)cc1     1.900
-1929-77-7 O=C(N(CCC)CCC)SCCC     3.840
-1929-82-4 n1c(cccc1Cl)C(Cl)(Cl)Cl     3.410
-1934-92-5 O=C(c1ccccc1)N(c2ccccc2)C     2.360
*1939-21-5 O=C(Nc1cccc(c1)C(F)(F)F)Cc2ccccc2     3.840
+1942-48-9 O=C(CC(=O)CCCC)CCCC     3.560
#1943-79-9 O=C(Oc1ccccc1)NC     1.240
-1943-87-9 O=C(OC)Nc1ccc(cc1)[N+](=O)[O-]     2.120
*1948-92-1 O=[N+]([O-])c1ccc(cc1)S(=O)(=O)c2ccc(N)cc2     2.040
-1951-25-3 O=C(c1cc(c(OCCN(CC)CC)c(c1)I)I)c2c3ccccc3(oc2CCCC)     7.800
+1951-56-0 O=C(C=Cc1oc(cc1)[N+](=O)[O-])NC(C)C     1.340
-1953-33-9 O=C1NC(=O)C(C(=O)N1)CCCC     0.770
#1953-54-4 Oc1ccc2[nH]ccc2(c1)     1.110
-1959-97-3 O=C1N(c3ccc(F)cc3(C(=NC1)c2ccc(cc2)Cl))C     3.100
-1962-75-0 O=C(OCCCC)c1ccc(cc1)C(=O)OCCCC     5.530
+1967-25-5 O=C(N)Nc1ccc(cc1)Br     1.980
#1967-27-7 O=C(N)Nc1cccc(c1)Cl     1.820
#1972-71-0 O=C(NC(=O)c1ccccc1(O))c2ccccc2(O)     1.920
-1978-59-2 Fc1ccc(cc1)C2=CCNCC2     2.370
+1982-37-2 c1ccc3c(c1)N(c2ccccc2S3)CC4CN(C)CC4     5.230
-1982-47-4 O=C(Nc2ccc(Oc1ccc(cc1)Cl)cc2)N(C)C     3.700
*1984-59-4 O(c1cccc(c1Cl)Cl)C     3.240
#1984-65-2 O(c1c(cccc1Cl)Cl)C     3.140
*1985-51-9 O=C(OCC(C)(C)COC(=O)C(=C)C)C(=C)C     2.790
*1989-33-9 O=C(O)C2c3ccccc3(c1ccccc12)     2.800
-1991-78-2 O=C(O)C(N)Cc1ccc(cc1)Cl    -0.480
+2002-29-1 O=C1C=CC3(C(=C1)C(F)CC2C4CC(C)C(O)(C(=O)COC(=O)C(C)(C)C)C4(C)(CC(O)C23(F)))(C)     3.860
#2002-36-0 n2cnc1c(ncn1CCCCC)c2N     1.790
-2008-41-5 O=C(N(CC(C)C)CC(C)C)SCC     4.150
-2008-58-4 O=C(N)c1c(cccc1Cl)Cl     0.770
-2008-73-3 O=C(Nc1ccccc1)Nc2ccc(c(c2)Cl)Cl     4.700
+2011-57-6 O=C(Nc1ccc(O)c(c1C)C)C     0.570
*2011-67-8 O=C1N(c3ccc(cc3(C(=NC1)c2ccccc2))[N+](=O)[O-])C     2.160
*2012-81-9 N#CC(c1ccc(cc1)Cl)C(C)C     3.410
*2018-61-3 O=C(O)C(NC(=O)C)Cc1ccccc1     0.930
-2021-26-3 O=C1NC(=O)c2cc(ccc12)c3ccccc3     2.970
*2021-28-5 O=C(OCC)CCc1ccccc1     2.730
-2024-34-2 O=C1N(c3ccc(F)cc3(C(=NC1)c2ccccc2(F)))C     2.410
-2027-47-6 O=C(O)CCCCCCCC=CCCCCCCCC     7.640
-2029-64-3 O=C(OCCCCCCCC)N     2.840
+2030-63-9 N=3c1ccccc1N(c2ccc(cc2)Cl)C4=CC(=NC(C)C)C(=CC=34)Nc5ccc(cc5)Cl     7.660
*2032-59-9 O=C(Oc1ccc(c(c1)C)N(C)C)NC     1.900
*2032-65-7 O=C(Oc1cc(c(c(c1)C)SC)C)NC     2.920
*2034-22-2 n1c([nH]c(c1Br)Br)Br     1.960
+2035-15-6 Oc5ccc1c(OCC2c3cc4OCOc4(cc3(OC12)))c5     2.610
+2036-41-1 n1cncc(c1)C     0.010
+2038-57-5 NCCCc1ccccc1     1.830
#2038-62-2 FCCCc1ccccc1     2.950
+2042-14-0 O=[N+]([O-])c1cc(O)ccc1C     2.180
*2046-17-5 O=C(OC)CCCc1ccccc1     2.770
-2046-18-6 N#CCCCc1ccccc1     2.210
-2046-19-7 O=C(O)C(N)CCCc1ccccc1    -0.360
#2046-21-1 O=C(OC)CCCCC(=O)C     0.550
#2046-23-3 O=C(C)CCC1CC1     1.500
*2046-33-5 O(C)CCCc1ccccc1     2.700
+2050-43-3 O=C(Nc1ccc(cc1C)C)C     1.460
*2050-45-5 O=C(Nc1cc(cc(c1)C)C)C     2.170
*2050-67-1 c1cc(cc(c1)Cl)c2cccc(c2)Cl     5.270
*2050-68-2 c1cc(ccc1c2ccc(cc2)Cl)Cl     5.230
*2050-69-3 c1ccc2c(c1)ccc(c2Cl)Cl     4.420
#2050-73-9 c2cc1ccc(cc1c(c2)Cl)Cl     4.560
#2050-74-0 c2cc1cccc(c1c(c2)Cl)Cl     4.300
*2050-75-1 c1ccc2cc(c(cc2(c1))Cl)Cl     4.420
*2050-76-2 Oc2c1ccccc1c(cc2Cl)Cl     4.230
+2050-85-3 O=C(Nc1ccccc1(NC(=O)C))C    -0.030
-2051-24-3 c2(c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c(c(c(c(c2Cl)Cl)Cl)Cl)Cl     8.270
#2051-60-7 c1ccc(cc1)c2ccccc2Cl     4.530
*2051-61-8 c1ccc(cc1)c2cccc(c2)Cl     4.580
*2051-62-9 c1ccc(cc1)c2ccc(cc2)Cl     4.610
#2051-95-8 O=C(O)CCC(=O)c1ccccc1     1.300
*2052-07-5 c1ccc(cc1)c2ccccc2Br     4.590
+2052-14-4 O=C(OCCCC)c1ccccc1(O)     4.630
-2055-14-3 n1cccc(c1)CN(CC)CC     1.010
+2055-21-2 n1cccc(c1)CN(C)C     0.490
-2055-46-1 N1C(NCCC1)=S    -0.680
#2058-74-4 O=C1C(=O)N(c2ccccc12)C     0.580
+2059-76-9 C(=Nc1ccc(cc1)I)=S     4.220
-2060-58-4 OCC(C=CC#CC#CC#CC=CC)Cl     3.910
#2065-23-8 O=C(OC)COc1ccccc1     1.410
#2065-37-4 O=C1C=C(C(=O)c2ccccc12)Br     2.440
*2070-61-3 O=S(=O)(Nc1ccccc1)CF     1.350
-2077-99-8 O=[N+]([O-])c1cc(cc(c1(NCCC))[N+](=O)[O-])C(F)(F)F     3.650
#2078-54-8 Oc1c(cccc1C(C)C)C(C)C     3.790
#2084-13-1 O=C(O)c1cccc(c1)CC(=O)O     1.140
-2088-24-6 O=C(O)COc1cccc(OC)c1     1.380
*2095-17-2 NCCCN3c1ccccc1Sc2ccc(cc23)Cl     4.470
*2100-42-7 O(c1ccc(OC)c(c1)Cl)C     2.690
+2104-64-5 O=[N+]([O-])c2ccc(OP(OCC)(c1ccccc1)=S)cc2     4.780
-2104-96-3 O(c1cc(c(cc1Cl)Br)Cl)P(OC)(OC)=S     5.210
+2113-47-5 O=C(Nc2ccccc2(c1ccccc1))C     2.020
*2113-57-7 c1ccc(cc1)c2cccc(c2)Br     4.850
#2113-58-8 O=[N+]([O-])c1cccc(c1)c2ccccc2     3.870
+2114-20-7 O=C(OCCCCCC)N     1.850
-2122-63-6 O=C(O)c1ccc(N)c(c1)I     2.360
#2124-31-4 O=C(c1ccc(cc1)N(C)C)C     2.100
+2131-41-1 c1cc2c(c(c1)C)c(ccc2C)C     4.900
+2131-55-7 C(=Nc1ccc(cc1)Cl)=S     3.910
+2131-59-1 C(=Nc1cccc(c1)Br)=S     4.120
-2131-60-4 Oc1ccc(N=C=S)cc1     2.740
+2131-62-6 O=C(O)c1ccc(N=C=S)cc1     3.520
-2131-64-8 C(=Nc1ccc(cc1)N(C)C)=S     3.960
-2135-17-3 O=C1C=CC3(C(=C1)C(F)CC2C4CC(C)C(O)(C(=O)CO)C4(C)(CC(O)C23(F)))(C)     1.940
+2136-99-4 c2c(c(c(c1c(c(cc(c1Cl)Cl)Cl)Cl)c(c2Cl)Cl)Cl)Cl     7.730
+2140-61-6 O=C1N=C(N)C(=CN1C2OC(CO)C(O)C2(O))C    -2.010
*2142-63-4 O=C(c1cccc(c1)Br)C     2.470
-2142-68-9 O=C(c1ccccc1Cl)C     2.090
+2143-80-8 O=C(C=Cc1ccccc1(F))C     2.340
#2144-41-4 O1C(C)CCC1C     1.280
-2150-88-1 O=C(OC)Nc1cccc(c1)Cl     2.580
#2150-93-8 O=C(Nc1ccc(c(c1)Cl)Cl)C     3.000
#2150-95-0 O=C(Nc1ccc(c(c1)Cl)Cl)CCC     3.770
#2150-96-1 O=C(Nc1ccc(c(c1)Cl)Cl)CCCC     4.170
-2152-44-5 O=C1C=CC3(C(=C1)CCC2C4CC(C)C(OC(=O)CCCC)(C(=O)CO)C4(C)(CC(O)C23(F)))(C)     3.600
#2156-14-1 O=C3c4ccccc4(C(=O)C3(c1ccc(cc1)c2ccccc2))     4.790
*2157-98-4 O=C(C=C(OP(=O)(OC)OC)C)NC    -0.200
+2169-64-4 O=C1C=NN(C(=O)N1)C2OC(COC(=O)C)C(OC(=O)C)C2(OC(=O)C)    -0.200
-2176-16-1 O(c2cc(cc(OC)c2(OCc1ccccc1))CCN)C     2.400
+2176-62-7 n1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl     3.530
*2183-54-2 Oc1c(cc(cc1Br)Br)CO     2.720
-2189-60-8 c1ccc(cc1)CCCCCCCC     6.300
+2189-61-9 O=C(OC)Nc1cccc(c1)[N+](=O)[O-]     2.000
+2198-53-0 O=C(Nc1c(cccc1C)C)C     1.070
#2198-54-1 O=C(Nc1ccc(c(c1)C)C)C     2.100
#2198-77-8 c1cc(cc2cc(ccc12)Cl)Cl     4.810
-2199-43-1 O=C(OCC)c1ccc[nH]1     1.730
-2199-49-7 O=C(OCC)c1c[nH]cc1C     2.140
*2202-79-1 O=C1C=CC(=O)c2cc(c(cc12)C)C     2.490
#2211-33-8 O=C2NC(=O)N(c1ccccc1)C2(=O)     0.600
-2212-67-1 O=C(N1CCCCCC1)SCC     3.210
-2213-43-6 NN1CCCCC1    -0.280
*2213-70-9 O=P(Oc1cc(c(cc1Cl)Cl)Cl)(OC)NC     3.060
*2213-84-5 O=P(Oc1cc(c(cc1Cl)Cl)Cl)(OC)NCC     3.180
#2213-85-6 O=P(Oc1cc(c(cc1Cl)Cl)Cl)(OC)NCCC     3.700
*2213-87-8 O=P(Oc1cc(c(cc1Cl)Cl)Cl)(OC)NCCCC     4.180
*2213-88-9 O=P(Oc1cc(c(cc1Cl)Cl)Cl)(OC)NCC(C)C     3.860
*2214-33-7 O=P(Oc1cc(c(cc1Cl)Cl)Cl)(OC)NC(C)(C)C     3.830
*2214-34-8 O=P(Oc1cc(c(cc1Cl)Cl)Cl)(OC)N     2.530
-2214-53-1 N#Cc1ccnc(c1)C     0.810
+2215-77-2 O=C(O)c2ccc(Oc1ccccc1)cc2     3.910
*2216-45-7 O=C(OCc1ccc(cc1)C)C     2.440
*2216-68-4 c1ccc2c(c1)cccc2(NC)     2.880
-2216-69-5 O(c1cccc2ccccc12)C     3.450
-2217-02-9 OC2C(C)(C)C1CCC2(C)(C1)     3.170
-2217-08-5 O=C1NC(=O)C(C(=O)N1)(CCC)CCC     1.750
#2221-13-8 O=C2NCC(=O)N2(c1ccccc1)     0.040
+2227-79-4 NC(c1ccccc1)=S     1.490
-2235-83-8 O=C(C)CCCc1ccccc1     2.420
*2237-30-1 N#Cc1cccc(N)c1     1.070
#2240-28-0 O=C1C=CC3(C(=C1)CCC2C4CC(C)C(O)(C(=O)COC(=O)CCCC)C4(C)(CC(O)C23(F)))(C)     3.870
-2240-41-7 O=P(OC)(OC)c1ccccc1     0.950
+2240-88-2 FC(F)(F)CCO     0.390
+2243-42-7 O=C(O)c2ccccc2(Oc1ccccc1)     3.110
+2243-62-1 Nc1cccc2c(N)cccc12     0.890
*2243-81-4 O=C(N)c2cccc1ccccc12     1.880
*2251-64-1 O=S2(=O)(NC(=Nc1cc(ccc12)Cl)C(F)(F)F)     1.650
-2252-63-3 Fc1ccc(cc1)N2CCNCC2     1.280
*2255-15-4 O=[N+]([O-])c1ccc(OP(=O)(OC)OC)cc1Cl     1.830
#2255-17-6 O=[N+]([O-])c1ccc(OP(=O)(OC)OC)cc1C     1.690
+2256-16-8 O=C(NC(C(O)C)C1OC(C(O)C(O)C1(O))SC)C2NCC(CCC)C2     0.040
+2256-17-9 O=C(NC(C(O)C)C1OC(C(O)C(O)C1(O))SC)C2N(CC)CC(CCC)C2     1.020
+2257-09-2 C(=NCCc1ccccc1)=S     3.470
-2259-96-3 O=S(=O)(N)c1cc2c(cc1Cl)NC(NS2(=O)(=O))C4CC3C=CC4(C3)     1.950
*2262-52-4 O=C(OCC)C(=Cc1ccccc1(F))C(=O)OCC     3.040
#2265-94-3 O=[N+]([O-])c1cc(F)cc(F)c1     2.030
#2270-20-4 O=C(O)CCCCc1ccccc1     2.940
+2274-01-3 O=C(N)NC(=O)C(CC)CC     0.910
*2274-08-0 O=C(N)NC(=O)CC(C)C     0.450
+2274-42-2 N#CCS(=O)(=O)C    -1.420
+2274-67-1 O=P(OC(=CCl)c1ccc(cc1Cl)Cl)(OC)OC     3.130
-2284-20-0 C(=Nc1ccc(OC)cc1)=S     3.580
*2285-16-7 O=C1Nc3ccc(cc3(C(=NC1)c2ccccc2))C(F)(F)F     3.100
-2295-35-4 N1C(CCC1)=S    -0.050
#2298-99-9 O=C1C=C(OC(=C1(O))C)C     0.440
#2301-40-8 O=C1NCC(=O)N1Cc2ccccc2     0.820
*2303-16-4 O=C(N(C(C)C)C(C)C)SCC(=CCl)Cl     4.490
#2303-17-5 O=C(N(C(C)C)C(C)C)SCC(=C(Cl)Cl)Cl     4.600
+2303-25-5 O=[N+]([O-])c2ccc(Oc1cccc(c1)C)cc2     4.400
#2307-68-8 O=C(Nc1ccc(c(c1)Cl)C)C(C)CCC     4.310
-2310-17-0 O=C2Oc1cc(ccc1N2CSP(OCC)(OCC)=S)Cl     4.380
+2312-35-8 O=S(OCC#C)OC2CCCCC2(Oc1ccc(cc1)C(C)(C)C)     5.000
*2314-09-2 O=C(OCCCC)C2(O)(c3ccccc3(c1ccccc12))     3.700
-2314-79-6 O=C2N(c1ccc(cc1)C)C(=O)CC2     0.580
+2314-80-9 O=C2N(c1ccc(OC)cc1)C(=O)CC2     0.150
-2315-68-6 O=C(OCCC)c1ccccc1     3.010
+2316-26-9 O=C(O)C=Cc1ccc(OC)c(OC)c1     2.340
#2316-64-5 Oc1ccc(cc1CO)Br     1.720
-2327-02-8 O=C(N)Nc1ccc(c(c1)Cl)Cl     2.650
+2338-10-5 n1[nH]nc2c1c(c(c(c2Cl)Cl)Cl)Cl     4.170
+2338-12-7 O=[N+]([O-])c1ccc2[nH]nnc2(c1)     1.950
#2338-25-2 FC(F)(F)c1nc2cc(c(cc2([nH]1))Cl)Cl     3.490
#2338-27-4 FC(F)(F)c2nc1c(cc(c(c1Cl)Cl)Cl)[nH]2     3.870
#2338-30-9 FC(F)(F)c1nc2c([nH]1)c(c(c(c2Br)Br)Br)Br     4.810
*2338-31-0 FC(F)(F)c2nc1c(cccc1Cl)[nH]2     2.930
+2345-34-8 O=C(O)c1ccc(OC(=O)C)cc1     1.480
*2348-74-5 O=C1C=C(NC(=O)C)C(=O)c2ccccc12     1.290
#2348-81-4 O=C1C=C(N)C(=O)c2ccccc12     1.770
*2348-82-5 O=C1C=C(OC)C(=O)c2ccccc12     1.350
#2362-62-1 NC(c1ccc(cc1)C)=S     2.010
#2362-64-3 O(c1ccc(cc1)C(N)=S)C     1.630
*2364-46-7 O=[N+]([O-])c2cc1cccc(c1c(c2)[N+](=O)[O-])[N+](=O)[O-]     2.300
*2364-50-3 O=C(Nc1ccccc1)CC(C)C     2.510
-2365-30-2 O=NN(C(=O)N)CCCl     0.570
-2366-52-1 FCCCC     2.580
+2373-80-0 O=C(O)C=Cc1ccc2OCOc2(c1)     2.590
*2373-84-4 O=C1NC(=O)C(C(=O)N1)(CC=C)CC     0.950
#2374-03-0 O=C(O)c1ccc(N)c(O)c1     0.500
-2380-78-1 Oc1ccc(cc1(OC))CCO     0.470
+2385-77-5 O=CCC(C)CCC=C(C)C     3.830
-2385-85-5 C13(C4(C2(C5(C(C1(C2(Cl)Cl)Cl)(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl     7.180
+2387-16-8 c1ccc(cc1)C(c2ccccc2)C(Cl)Cl     4.510
#2388-47-8 O=P(Oc1cc(c(cc1Cl)Cl)Cl)(OC)NC(C)CC     3.990
+2389-37-9 O=C(Nc1ccccc1)c2cc(ccc2(O))[N+](=O)[O-]     3.660
#2392-68-9 C(=Nc1cccc(c1)Cl)=S     3.360
-2398-37-0 O(c1cccc(c1)Br)C     3.030
+2400-00-2 c1ccc(cc1)C(CC)CCCCCCCCC     8.100
-2402-77-9 n1cccc(c1Cl)Cl     2.110
-2402-78-0 n1c(cccc1Cl)Cl     2.150
+2402-79-1 n1c(c(cc(c1Cl)Cl)Cl)Cl     3.320
*2403-22-7 c1ccc(cc1)CNCCCC     2.590
+2404-73-1 O=P(OCCCC)(OCCCC)C     3.260
+2410-24-4 O=C(O)C(N)Cc1ccc(N)cc1    -2.200
*2416-94-6 Oc1c(ccc(c1C)C)C     2.670
*2424-02-4 C=CCNCC     0.810
-2425-06-1 O=C1N(C(=O)C2CC=CCC12)SC(C(Cl)Cl)(Cl)Cl     3.800
#2425-10-7 O=C(Oc1ccc(c(c1)C)C)NC     2.090
-2426-08-6 O(CCCC)CC1OC1     0.630
#2427-90-9 O=C(OCC)c1nccnc1(C(=O)OCC)     0.650
*2431-96-1 O=C(N(CC)CC)Cc1ccccc1     2.400
#2436-66-0 O=C1c2ccccc2(N=CN1C)     0.690
-2437-49-2 Oc1c(cc(c(O)c1Br)Br)Br     4.370
#2437-79-8 c1cc(cc(c1c2ccc(cc2Cl)Cl)Cl)Cl     6.290
+2438-05-3 O=C(O)c1ccc(cc1)CCC     3.420
*2438-72-4 O=C(NO)Cc1ccc(OCCCC)cc1     2.080
+2438-76-8 O=S(=O)(N)c1cnccc1    -0.490
+2439-01-2 O=C2Sc1nc3ccc(cc3(nc1S2))C     3.780
#2439-77-2 O=C(N)c1ccccc1(OC)     0.860
+2440-79-1 O=C(OC)C(NC(=O)C)Cc1ccc(O)cc1     0.330
#2443-62-1 O=C(NN)CCCCC     0.480
+2444-89-5 O(c1ccc(cc1)Cl)c2ccc(cc2)Cl     5.250
#2446-62-0 O=C1c3ccccc3(N=C2N1CCCC2)     1.520
*2447-57-6 O=S(=O)(Nc1ncnc(OC)c1(OC))c2ccc(N)cc2     0.700
+2450-08-0 O=C(OC)c1ncncc1    -0.270
-2454-39-9 Nc1ccccc1C(N)=S     0.990
#2455-15-4 O(c1cccc(c1)C)CCN(C)C     2.050
*2457-47-8 n1cc(cc(c1)Cl)Cl     2.560
*2457-76-3 O=C(O)c1ccc(N)cc1Cl     1.330
+2459-07-6 O=C(OC)c1ncccc1     0.360
*2459-09-8 O=C(OC)c1ccncc1     0.870
-2460-49-3 Oc1cc(c(cc1(OC))Cl)Cl     3.260
+2463-84-5 O=[N+]([O-])c1ccc(OP(OC)(OC)=S)c(c1)Cl     3.580
+2466-76-4 O=C(n1cncc1)C    -0.340
*2474-50-2 O=C1Nc2cc(c(cc2(NC1(=O)))C)C     1.340
+2481-53-0 O=C(C=Cc1cccc(F)c1)C     2.250
-2486-02-4 O=C(OCCC(C)C)c1cc(O)c(O)c(O)c1     2.800
*2486-52-4 O=C(O)c1ccc(N)cc1Br     1.490
*2486-70-6 O=C(O)c1ccc(N)c(c1)C     1.370
*2486-75-1 O=C(O)c1ccc(N)cc1C     1.140
#2486-77-3 O=C(O)c1ccc(N)cc1(OCC=C)     1.250
#2486-79-5 O=C(O)c1ccc(N)cc1(OCCC)     1.530
*2486-80-8 O=C(O)c1ccc(N)cc1(OC)     0.450
+2488-78-0 O=C1OCC(=C1)C3CCC4(O)(C5CCC2CC(OS(=O)(=O)O)CCC2(C)C5(CCC34(C)))    -0.180
+2489-77-2 N(C(N(C)C)=S)C     0.100
#2492-87-7 O=[N+]([O-])c2ccc(OC1OC(CO)C(O)C(O)C1(O))cc2    -0.340
*2495-37-6 O=C(OCc1ccccc1)C(=C)C     2.530
#2497-06-5 O=S(=O)(CC)CCSP(OCC)(OCC)=S     1.870
+2497-07-6 O=S(CC)CCSP(OCC)(OCC)=S     1.730
-2498-66-0 O=C1c4ccccc4(C(=O)c2c3ccccc3(ccc12))     4.400
+2504-18-9 O=NN(C)C(C)(C)C     0.810
#2510-86-3 O=P(Oc1ccccc1)(OCC)OCC     1.640
+2511-10-6 O=P(OCC)(C)SCC     0.710
+2511-17-3 O=P(N(C)C)(N(C)C)C    -0.670
*2513-25-9 O1c2ccccc2(C=CC1(C)C)     3.310
#2516-95-2 O=C(O)c1cc(ccc1[N+](=O)[O-])Cl     2.130
*2516-96-3 O=C(O)c1cc(ccc1Cl)[N+](=O)[O-]     2.030
+2518-42-5 [O-][n+]1onc(c1C)C     0.230
#2518-72-1 O=C1NC(=O)C(C(=O)N1)CC    -0.350
*2519-75-7 c1cc(c(cc1NCCN(CC)CC)Cl)C     4.140
*2521-24-6 NC(c1ccc(cc1)Cl)=S     2.400
#2524-52-9 O=C(OCC)c1ncccc1     0.870
+2525-05-5 Oc1ccc(cc1(O))CCCC     2.960
#2527-99-3 O=C(OC)c1oc(cc1)Br     1.840
+2528-36-1 O=P(Oc1ccccc1)(OCCCC)OCCCC     4.270
+2530-26-9 O=[N+]([O-])c1cnccc1     0.600
+2531-84-2 c1ccc3c(c1)ccc2cc(ccc23)C     4.860
+2534-77-2 C1CC2CC1CC2Br     3.540
*2537-29-3 O=C1NC(=O)C(C(=O)N1)(CC=C)CC(O)C    -0.050
+2539-17-5 Oc1c(OC)c(c(c(c1Cl)Cl)Cl)Cl     4.590
-2539-26-6 Oc1c(OC)c(c(c(c1(OC))Cl)Cl)Cl     3.740
+2540-82-1 O=CN(C(=O)CSP(OC)(OC)=S)C     1.480
-2550-28-9 O=C(C)CCC#C     0.580
#2553-19-7 O(CC)[Si](OCC)(c1ccccc1)c2ccccc2     4.920
#2557-81-5 FS(F)(F)(F)(F)c1ccccc1     3.360
#2565-47-1 O=C1NC(=O)CC(=O)N1C    -0.850
+2571-81-5 O=C1OC2C(C1(=C))CCC(C)C3(O)(CCC(=O)C23(C))     0.830
-2581-34-2 O=[N+]([O-])c1ccc(O)cc1C     2.480
-2588-03-6 O=S(CC)CSP(OCC)(OCC)=S     1.780
+2588-06-9 O=P(OCC)(OCC)SCS(=O)(=O)CC     1.980
*2589-65-3 O=C(Oc1ccc(c(c1)C)Cl)NC     2.570
*2593-15-9 n1c(nsc1OCC)C(Cl)(Cl)Cl     3.370
+2594-17-4 O=C(OCCCCC)NC     1.960
#2597-03-7 O=C(OCC)C(c1ccccc1)SP(OC)(OC)=S     3.690
*2598-29-0 O=C(Oc1cccc2cccnc12)C     2.030
*2600-69-3 O=P(OCC)(OCC)SCSCC     2.070
+2603-10-3 O=C(OC)Nc1ccccc1     1.750
#2604-08-2 O=[N+]([O-])C=Cc1ccc(cc1)N(C)C     2.670
*2617-79-0 O=CNc1ccc(cc1)Cl     2.040
+2618-96-4 O=S(=O)(NS(=O)(=O)c1ccccc1)c2ccccc2     0.520
*2620-53-3 O=C(Oc1ccc(cc1)Cl)NC     2.010
-2620-63-5 O=C(N)CNC(=O)C    -1.830
*2622-07-3 O=P(N(CC)CC)(N(CC)CC)N(CC)CC     2.530
*2622-26-6 N#Cc1ccc3c(c1)N(c2ccccc2S3)CCCN4CCC(O)CC4     3.520
#2623-33-8 O=C(Oc1ccc(cc1)NC(=O)C)C     1.050
*2626-81-5 O=C(Oc1ccccc1C(C)(C)C)NC     2.650
-2626-83-7 O=C(Oc1ccc(cc1)C(C)(C)C)NC     3.060
+2627-77-2 O=C(Nc1ccc(cc1)Br)c2ccccc2(O)     4.510
-2628-58-2 c1ccc(cc1)C(N(c2ccccc2)C)=S     3.120
+2629-72-3 OCCCc1ccncc1     0.580
#2631-30-3 O=C(Oc1ccc(cc1)CC)NC     2.230
-2631-37-0 O=C(Oc1cc(cc(c1)C(C)C)C)NC     3.100
#2631-39-2 O=C(Oc1cccc(c1)N(C)C)NC     1.430
*2631-40-5 O=C(Oc1ccccc1C(C)C)NC     2.310
*2631-42-7 O=C(Oc1ccccc1CC)NC     1.930
-2636-26-2 N#Cc1ccc(OP(OC)(OC)=S)cc1     2.710
-2642-71-9 O=C1c2ccccc2(N=NN1CSP(OCC)(OCC)=S)     3.400
+2642-98-0 Nc1cc3c4ccccc4(ccc3(c2ccccc12))     4.990
#2644-96-4 O=C(OC)CNC(=O)c1ccc(cc1)[N+](=O)[O-]     0.980
*2646-26-6 O=C(NN)Nc1ccc(cc1)Br     1.000
#2648-00-2 O=C1Nc3ccc(F)cc3(C(=NC1)c2ccccc2)     2.320
*2648-01-3 O=C1Nc3ccccc3(C(=NC1)c2ccccc2(F))     2.380
+2652-13-3 O([Si](O[Si](O[Si](O[Si](O[Si](C)(C)C)(C)C)(C)C)(C)C)(C)C)[Si](O[Si](O[Si](O[Si](C)(C)C)(C)C)(C)C)(C)C     8.300
*2652-77-9 O=C3N(c1ccccc1)N(c2ccccc2)C(=O)C3     1.450
*2655-14-3 O=C(Oc1cc(cc(c1)C)C)NC     2.230
*2664-63-3 Oc1ccc(cc1)Sc2ccc(O)cc2     3.340
*2668-24-8 Oc1c(OC)cc(c(c1Cl)Cl)Cl     3.720
#2670-77-1 O(c1ccc(cc1C)SC)P(OCC)(OCC)=S     4.160
+2686-99-9 O=C(Oc1cc(c(c(c1)C)C)C)NC     2.660
+2687-91-4 O=C1N(CC)CCC1    -0.040
#2687-96-9 O=C1N(CCC1)CCCCCCCCCCCC     4.200
#2688-84-8 O(c1ccccc1)c2ccccc2(N)     2.460
-2689-07-8 O(c1ccccc1)c2ccccc2Cl     4.450
*2689-47-6 O=C(Oc1cccc(c1)C(=O)C)N(C)C     1.180
+2693-46-1 Nc2ccc4c1ccccc1c3cccc2c34     4.200
*2696-84-6 Nc1ccc(cc1)CCC     2.400
*2700-22-3 N#CC(C#N)=Cc1ccccc1     2.180
-2702-58-1 O=C(OC)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]     1.840
*2706-22-1 O=C(NNC(=O)C)Nc1ccc(cc1)Br     1.380
+2706-56-1 n1ccccc1CCN     0.080
-2709-56-0 FC(F)(F)c1ccc4c(c1)C(=CCCN2CCN(CCO)CC2)c3ccccc3S4     4.340
#2715-70-0 n2cnc1c(ncn1CCCC)c2N     1.250
#2719-08-6 O=C(OC)c1ccccc1(NC(=O)C)     1.650
#2719-21-3 O=C(Nc1ccc(cc1)C(=O)C)C     1.240
#2719-23-5 O=C(Nc1nccs1)C     0.760
+2719-61-1 c1ccc(cc1)C(C)CCCCCCCCCC     8.190
-2719-62-2 c1ccc(cc1)C(CCCCC)CCCCCC     8.010
+2719-63-3 c1ccc(cc1)C(CCCC)CCCCCCC     8.010
+2719-64-4 c1ccc(cc1)C(CCC)CCCCCCCC     8.070
-2724-69-8 c1ccc(cc1)NC(NC)=S     0.850
-2728-04-3 O=C(c1ccccc1C)N(CC)CC     2.020
#2728-05-4 O=C(c1ccc(cc1)C)N(CC)CC     2.380
+2730-67-8 FC(F)(F)CNC     0.550
+2740-94-5 c1ccc(cc1)CNC(NC)=S     1.350
-2741-06-2 c1ccc(cc1)NC(NCC)=S     1.420
-2741-14-2 c1ccc(cc1)CNC(N(C)C)=S     1.590
+2745-25-7 N#CCc1occc1     0.850
*2752-68-3 O=C(Oc1cc(c(cc1Cl)Cl)C)NC     3.000
+2756-85-6 O=C(O)C1(N)(CCCCC1)    -1.870
*2757-10-0 O=C(C=Cc1ccccc1)NC     1.810
#2759-71-9 O=C(Nc1ccc(c(c1)Cl)Cl)C2CC2     3.830
+2763-96-4 O=C1C=C(ON1)CN    -2.390
*2772-46-5 O(c1cc(c(cc1(OC))Cl)Cl)C     3.110
+2782-91-4 C(N(C)C)(N(C)C)=S     0.490
*2784-27-2 O=C1NC(=O)C(N1)(c2ccccc2)c3ccc(O)cc3     1.700
#2786-62-1 O=C2N(c1ccccc1S2)C     1.980
#2790-16-1 O=C(Nc1ccc(c(c1)Cl)Cl)C2(C)(CC2)     3.630
#2797-37-7 O=C(OCc1ccc(cc1)Cl)NC     2.420
#2797-51-5 O=C1C(N)=C(C(=O)c2ccccc12)Cl     2.120
#2798-54-1 O=C(Oc1cc(ccc1C(C)(C)C)C)NC     3.140
+2799-07-7 O=C(O)C(N)CSC(c1ccccc1)(c2ccccc2)c3ccccc3     2.060
*2801-68-5 O(c1ccc(OC)c(c1)CC(N)C)C     1.720
#2809-69-0 C(C#CC)#CC     2.240
+2810-04-0 O=C(OCC)c1cccs1     2.330
-2816-24-2 O=[N+]([O-])c2ccccc2(OC1OC(CO)C(O)C(O)C1(O))    -0.780
#2826-25-7 N#CC(C#N)=Cc1ccc(cc1)C     2.400
-2827-47-6 n1c(nc(nc1N(C)C)N(C)C)N     1.200
-2835-68-9 O=C(N)c1ccc(N)cc1    -0.410
#2845-79-6 O=C(N)NNC(=O)c1ccccc1    -0.500
#2845-89-8 O(c1cccc(c1)Cl)C     2.980
*2847-30-5 n1ccnc(c1OC)C     1.240
+2854-98-0 O=S(=O)(N)c2cc1c(N=C(NS1(=O)(=O))CCCCC)cc2Cl     2.010
*2854-99-1 O=S(=O)(N)c2cc1c(N=C(NS1(=O)(=O))CCC)cc2Cl     1.210
-2859-67-8 OCCCc1cnccc1     0.600
-2859-68-9 OCCCc1ncccc1     0.580
-2862-51-3 O=C1NC(C(=O)NC1Cc2ccccc2)Cc3ccccc3     1.590
-2870-04-4 c1cc(c(c(c1)C)CC)C     4.280
+2872-48-2 O=C1c3ccccc3(C(=O)c2c(N)c(OC)cc(N)c12)     3.500
+2872-52-8 O=[N+]([O-])c2ccc(N=Nc1ccc(cc1)N(CC)CCO)cc2     4.300
+2880-58-2 O=C1C=CC(=O)C(OC)=C1    -0.060
#2882-20-4 n1ccnc(c1C)SC     1.810
+2886-65-9 O=C1Nc3ccc(cc3(C(=NC1)c2ccccc2(F)))Cl     2.700
*2891-09-0 O=C1N(c3ccc(cc3(C(=NC1)c2ccccc2))N(C)C)C     2.630
#2894-61-3 O=C1Nc3ccc(cc3(C(=NC1)c2ccccc2))Br     3.110
-2894-67-9 O=C1Nc3ccc(cc3(C(=NC1)c2ccccc2Cl))Cl     3.150
-2894-68-0 O=C1N(c3ccc(cc3(C(=NC1)c2ccccc2Cl))Cl)C     3.120
-2896-70-0 O=C1CC(N(O)C(C)(C)C1)(C)C     0.120
#2898-08-0 O=C1Nc3ccccc3(C(=NC1)c2ccccc2)     2.180
#2898-12-6 N3=C(c1ccccc1)c2cc(ccc2N(C)CC3)Cl     4.410
#2904-53-2 OCCNc1nc(nc(n1)Cl)NC(C)C     0.780
-2905-65-9 O=C(OC)c1cccc(c1)Cl     2.850
#2916-31-6 O1CCOC1(C)C     0.460
+2917-98-8 O1CC1CN2CCN(CC2)CC3OC3    -0.840
-2921-88-2 n1c(OP(OCC)(OCC)=S)c(cc(c1Cl)Cl)Cl     4.960
-2922-40-9 O=C(O)C(N)Cc1ccc(cc1)[N+](=O)[O-]    -1.250
*2924-27-8 FC(F)(F)CN(c1ccccc1)CC(F)(F)F     3.690
+2933-44-0 OC(COc1cccc(c1)C)CNC(C)C     1.930
#2933-75-7 OCCNc1ccccc1(OC)     1.500
*2955-38-6 O=C1N(c3ccc(cc3(C(=NC1)c2ccccc2))Cl)CC4CC4     3.730
-2961-50-4 n1ccc(cc1)CCCCC     3.750
-2971-22-4 c1ccc(cc1)C(c2ccccc2)C(Cl)(Cl)Cl     4.870
#2973-27-5 N#Cc1ccnc2ccccc12     1.980
*2973-78-6 O=Cc1ccc(O)c(c1)Br     1.830
*2974-90-5 c1cc(cc(c1)Cl)c2ccc(cc2)Cl     5.150
*2974-92-7 c1ccc(cc1)c2ccc(c(c2)Cl)Cl     5.290
-2976-32-1 O=[N+]([O-])c1cccc(c1)S(=O)(=O)C     0.500
*2979-53-5 O=C(Oc1cccc(c1)[N+](=O)[O-])CNC(=O)c2ccccc2     2.460
*2979-54-6 O=C(Oc1ccccc1)CNC(=O)c2ccccc2     2.310
+2987-53-3 Nc1ccccc1SC     1.200
*2989-17-5 O=C(OC)COc1ccccc1C     2.080
+2989-98-2 O=C(N)Nc1cccc(c1)Br     2.080
#2990-01-4 O=C(N(c1ccccc1)c2ccccc2)N(C)C     2.800
+3000-74-6 n1cccc(c1)CCCCNC     0.910
+3000-75-7 n1cccc(c1)CNCC     0.760
*3006-96-0 O=C(O)c1ccc(cc1)CO     0.930
*3011-34-5 O=Cc1ccc(O)c(c1)[N+](=O)[O-]     1.480
+3012-37-1 N#CSCc1ccccc1     1.990
#3023-44-7 O=C1Nc3ccc(cc3(C(=NC1)c2ccccc2(OC)))Cl     2.630
-3034-34-2 N#Cc1ccc(cc1)C(=O)N     0.480
*3034-38-6 O=[N+]([O-])c1nc[nH]c1    -0.060
-3034-41-1 O=[N+]([O-])c1ncn(c1)C    -0.440
#3034-42-2 O=[N+]([O-])c1cncn1C     0.130
#3040-44-6 OCCN1CCCCC1     0.960
#3042-22-6 c1ccc(cc1)c2ccc[nH]2     2.760
#3055-86-5 N#CCCOc1ccccc1     1.610
#3056-17-5 O=C1NC(=O)N(C=C1C)C2OC(C=C2)CO    -0.720
#3056-59-5 O=C(Oc1ccccc1CC)C     2.420
#3056-60-8 O=C(Oc1cccc(c1)CC)C     2.450
#3056-73-3 O=C(C=Cc1ccccc1)Nc2ccccc2     3.610
+3060-89-7 O=C(Nc1ccc(cc1)Br)N(OC)C     2.380
#3066-90-8 Oc1cc(c(O)c(OC)c1(OC))C     1.050
#3070-13-1 O=P(Oc1ccc(cc1)SC)(OCC)OCC     2.790
+3070-15-3 O(c1ccc(cc1)SC)P(OCC)(OCC)=S     4.160
+3077-12-1 OCCN(c1ccc(cc1)C)CCO     1.090
*3085-54-9 O=CNc1ccc(cc1)C     1.610
#3093-23-0 FC(F)(F)c1ccc3c(c1)N(c2ccccc2S3)CCCN4CCN(CCOCCO)CC4     4.490
#3097-21-0 O=C2N(c1ccccc1N2C)C     1.460
+3112-85-4 O=S(=O)(c1ccccc1)C     0.500
-3112-88-7 O=S(=O)(c1ccccc1)Cc2ccccc2     2.050
+3115-28-4 O=C(O)C(CCCC)CCCC     3.200
*3116-76-5 O=C(O)C4N3C(=O)C(NC(=O)c1c(noc1C)c2c(cccc2Cl)Cl)C3SC4(C)(C)     2.910
*3117-02-0 O=C1C=CC(=O)C(OC)=C1(OC)     0.340
*3117-05-3 O=C1C=C(OC)C(=O)C(OC)=C1(OC)     0.220
#3117-06-4 O=C1C(OC)=C(OC)C(=O)C(OC)=C1(OC)     0.410
*3118-68-1 N#Cc1cccc(c1)S(=O)(=O)N     0.240
#3119-02-6 N#Cc1ccc(cc1)S(=O)(=O)N     0.230
-3123-89-5 O=C1C=C3C(=CC=C1(N))c2c(OC)c(OC)c(OC)cc2CCC3(NC(=O)C)     0.300
-3125-63-1 Oc1cccc(N=C=S)c1     3.230
+3125-64-2 C(=Nc1cccc(OC)c1)=S     3.680
+3125-78-8 N#Cc1cccc(N=C=S)c1     3.130
-3126-90-7 O=C(OCCCC)c1cccc(c1)C(=O)OCCCC     4.260
#3132-64-7 O1CC1CBr     0.850
-3140-74-7 n1c(nc(nc1N(C)C)Cl)N(C)C     2.310
*3140-93-0 c1csc(c1Br)Br     3.530
+3141-42-2 c1ccc(cc1)C3(c2ccccc2)(CC3(Cl)Cl)     4.880
#3146-39-2 O2C3C1CCC(C1)C23     1.580
*3149-01-7 O=C(NC(C)C)NS(=O)(=O)c1ccccc1     1.340
*3149-28-8 n1ccnc(OC)c1     0.730
*3150-53-6 N#Cc1ccc(n1CCO)[N+](=O)[O-]     0.600
#3153-44-4 O=C(O)CCC(=O)c1ccc(OC)cc1     1.380
*3156-34-1 O=[N+]([O-])C=Cc1ccccc1Cl     2.850
#3156-35-2 O=[N+]([O-])C=Cc1cccc(c1)Cl     2.570
#3156-39-6 O=[N+]([O-])C=Cc1ccccc1[N+](=O)[O-]     1.800
*3156-41-0 O=[N+]([O-])C=Cc1ccc(cc1)[N+](=O)[O-]     1.890
*3156-44-3 O=[N+]([O-])C=Cc1cccc(O)c1     2.070
*3160-35-8 O=C(C=Cc1ccc(O)cc1)C     1.860
*3160-38-1 O=C(C=Cc1ccc(cc1)C)C     2.650
-3160-40-5 O=C(C=Cc1ccc(cc1)Cl)C     2.800
*3163-07-3 O=[N+]([O-])c1ccc(O)cc1(O)     1.050
+3178-22-1 CC(C)(C)C1CCCCC1     5.040
*3179-08-6 O=[N+]([O-])C=Cc1ccc(O)cc1     2.120
*3179-09-7 O=[N+]([O-])C=Cc1cccc(OC)c1     2.370
#3179-10-0 O=[N+]([O-])C=Cc1ccc(OC)cc1     2.200
+3199-61-9 O=C(OCC)c1oc2ccccc2(c1)     3.050
*3201-53-4 O=C(NC(=O)c1ccccc1)NC     1.270
#3208-16-0 o1cccc1CC     2.400
#3209-22-1 O=[N+]([O-])c1cccc(c1Cl)Cl     3.050
*3211-40-3 O=S(=O)(N)c3cc1c(N=C(NS1(=O)(=O))Cc2ccccc2)cc3Cl     1.700
+3215-24-5 O=C2N6c1ccc(N)cc1C57(CCN4CC3=CCOC(C2)C(C3CC45)C67)     0.540
*3229-00-3 C(C(CBr)(CBr)CBr)Br     3.990
+3235-02-7 ON=Cc1ccc(cc1)C     2.400
#3237-22-7 N#CC(C#N)=Cc1occc1     1.400
#3245-23-6 O=C(Oc1ccc(cc1)CC)C     2.560
+3253-62-1 O=C1OCC(=C1)C3CCC4(O)(C5CCC6(O)(CC(OC2OC(C)C(O)C(O)C2(O))CCC6(CO)(C5(CCC34(C)))))    -0.620
*3256-99-3 O=S(=O)(N)c2cc1c(N=CNS1(=O)(=O))cc2C    -0.320
#3261-53-8 O=COC6CC7(O)(C8CCC4CC(OC3OC(C)C(OC2OC(C)C(OC1OC(C)C(O)C(O)C1)C(O)C2)C(O)C3)CCC4(C)C8(CCC7(C)(C6(C5=CC(=O)OC5))))     2.040
+3261-62-9 NCCc1ccc(cc1)C     1.830
+3267-78-5 O=C(O[Sn](CCC)(CCC)CCC)C     1.680
-3268-87-9 O1c3c(Oc2c1c(c(c(c2Cl)Cl)Cl)Cl)c(c(c(c3Cl)Cl)Cl)Cl     8.200
#3271-01-0 O=S(=O)(Nc1ncc(cn1)CC)c2ccc(N)cc2     0.900
-3274-28-0 O=C(O)C(CCC)CCCC     3.010
+3290-92-4 O=C(OCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)CC)C(=C)C     4.390
*3290-99-1 O=C(NN)c1ccc(OC)cc1     0.250
-3296-90-0 OCC(CO)(CBr)CBr     1.060
*3307-39-9 O=C(O)C(Oc1ccc(cc1)Cl)C     2.310
-3316-09-4 O=[N+]([O-])c1ccc(O)c(O)c1     1.660
-3324-76-3 O=C1C=CC=CC(O)=C1     0.810
*3326-88-3 O=C1C=CSS1     0.820
*3337-71-1 O=C(OC)NS(=O)(=O)c1ccc(N)cc1    -0.270
-3343-19-9 Oc1ccc(cc1(O))C(O)CO    -1.010
-3343-22-4 O=C(OCC2OC(N1C=C(F)C(=O)NC1(=O))CC2(OC(=O)CCC))CCC     1.900
*3347-22-6 N#CC2=C(C#N)SC=1C(=O)c3ccccc3(C(=O)C=1S2)     2.840
+3354-37-8 c1ccc(cc1)C2=CSSC2=S     3.200
#3354-39-0 C1(=C(C)SSC1=S)C     2.450
-3354-40-3 C1=C(C)SSC1=S     1.890
*3354-41-4 C1=C(C(=S)SS1)C     2.180
#3354-42-5 c1ccc2c(c1)C(=S)SS2     3.570
*3357-42-4 n1nc([nH]c1)c2ccccc2     1.540
#3360-41-6 OCCCCc1ccccc1     2.350
+3366-95-8 O=[N+]([O-])c1cnc(n1CC(O)C)C     0.220
*3373-86-2 O=C(Oc1ccccc1[N+](=O)[O-])N(C)C     1.350
-3376-24-7 [O-][N+](=Cc1ccccc1)C(C)(C)C     1.260
*3380-34-5 Oc2cc(ccc2(Oc1ccc(cc1Cl)Cl))Cl     4.760
-3382-56-7 O=[N+]([O-])c1ccc(cc1)C(C)(C)C     3.890
+3383-96-8 O(c1ccc(cc1)Sc2ccc(OP(OC)(OC)=S)cc2)P(OC)(OC)=S     5.960
#3393-59-7 FC(F)(F)c1nc2c([nH]1)c(cc(c2Cl)Cl)Cl     3.780
#3397-78-2 n2nc1ccccc1c(OC)c2     1.410
*3416-05-5 O=C1NC(=O)N(C=C1C)C2OC(CO)CC2    -0.600
+3416-26-0 O=C(Nc1c(cccc1C)C)CN2CCN(CC2)CCCC(c3ccc(F)cc3)c4ccc(F)cc4     5.600
#3424-93-9 O=C(N)c1ccc(OC)cc1     0.860
*3435-28-7 n1cnc(cc1N)C     0.190
-3438-46-8 n1cnc(cc1)C     0.160
*3438-48-0 n1cnc(cc1)c2ccccc2     1.920
-3441-01-8 N#Cc1cccc(c1)C(=O)N     0.520
*3445-76-9 c1ccc(cc1)C2=CC(=S)SS2     3.670
#3453-64-3 O=C1OC(c2ccccc12)C     1.410
-3454-07-7 C=Cc1ccc(cc1)CC     4.190
#3456-79-9 O=C3Nc1ccccc1C3(c2ccccc2)     2.590
*3467-29-6 c1cc(ccc1C2=CSSC2=S)C     3.730
*3467-32-1 O=C1C(=CSS1)c2ccccc2     2.640
-3469-69-0 n1cc(c[nH]1)I     1.700
+3475-63-6 O=NN(C(=O)N(C)C)C     0.360
+3476-50-4 O=C1C=C3C(=CC=C1(OC))c2c(OC)c(OC)c(OC)cc2CCC3(N)     1.100
#3478-94-2 O=C(OCCCN1CCCCC1C)c2ccc(c(c2)Cl)Cl     4.310
#3481-20-7 Nc1c(c(cc(c1Cl)Cl)Cl)Cl     4.100
#3483-39-4 O1CC1C2CCCCC2     2.430
#3485-14-1 O=C(O)C3N2C(=O)C(NC(=O)C1(N)(CCCCC1))C2SC3(C)(C)     1.310
-3489-59-6 N#Cc1ccc2c(c1)C(=NCC(=O)N2C)c3ccccc3     1.800
-3490-37-7 O=C(C=Cc1ccc(cc1)[N+](=O)[O-])C     1.900
+3510-70-1 CCC[Si](C)(C)C     3.840
*3530-82-3 O=C1NC(=O)C(N1)Cc2ccccc2     0.600
#3538-65-6 O=C(NN)CCC    -0.620
+3544-24-9 O=C(N)c1cccc(N)c1    -0.330
*3544-35-2 O=C(NNC(C)C)COc1ccc(cc1)Cl     2.020
*3547-33-9 OCCSCCCCCCCC     3.640
+3550-21-8 C(=NC(c1ccccc1)c2ccccc2)=S     5.090
+3555-18-8 O=[N+]([O-])c1cc(ccc1(O))C(C)CC     3.840
*3558-69-8 n1c(cccc1c2ccccc2)c3ccccc3     4.820
#3566-00-5 O=C(Oc1ccc(c(c1)C)SC)NC     2.470
#3567-38-2 O=C(OC(C#C)c1ccccc1)N     1.590
-3567-62-2 O=C(Nc1ccc(c(c1)Cl)Cl)NC     2.940
#3567-84-8 N=1C(=NC(N(C=1N)c2ccc(cc2)Br)(C)C)N     1.090
#3572-34-7 O=S(=O)(c1ccc(N)cc1)c2ccc(cc2)NCC     1.980
+3585-93-1 [O-][N+](=Cc1ccc(OC)cc1)c2ccccc2     1.940
#3593-96-2 O=C(OCC(=O)C3(O)(CCC2C4CCC1=CC(=O)CCC1(C)C4(C(O)CC23(C))))CCCCC     4.480
+3599-76-6 n1c(nc(nc1C(Cl)(Cl)Cl)SC)C(Cl)(Cl)Cl     4.420
*3615-21-2 FC(F)(F)c2nc1c(ccc(c1Cl)Cl)[nH]2     3.490
#3619-01-0 O=C(OC)C(NC(=O)C)CC    -0.170
*3619-02-1 O=C(OC)C(NC(=O)C)C    -0.570
#3619-17-8 O=C(NN)C(C)C    -0.630
#3619-22-5 O=C(NN)c1ccc(cc1)C     0.720
+3625-25-0 O=C1NC(=O)C(C(=O)N1)(C2=CC3CCC(C2)C3)CC     2.530
#3626-62-8 O=C(N1CCCCC1)Cc2ccccc2     2.440
+3642-85-1 O=C4C=C3C(C)CC1C(C(=O)CC2(C)(C(C(=O)C)CCC12))C3(C)CC4     2.750
#3663-20-5 O=C(Nc1ccc(cc1)CCCC)C     3.300
#3663-21-6 O=C(Nc1ccc(cc1[N+](=O)[O-])CCCC)C     3.100
#3663-34-1 O=C(Nc1ccc(cc1)CC)C     2.200
+3671-60-1 FC(F)(F)c1nc2cc(ccc2([nH]1))Br     3.570
-3679-63-8 O=C(Nc1ccc(cc1)Cl)c2ccccc2(O)     4.500
+3679-64-9 O=C(Nc1ccc(cc1)Cl)c2cc(ccc2(O))Br     5.020
-3681-78-5 O=C(OCCC)CCCCCCCCCCC     6.110
+3688-53-7 O=C(N)C(=Cc1oc(cc1)[N+](=O)[O-])c2occc2     0.150
*3688-82-2 O=C(c1ccccc1(OCC))N(CC)CC     2.500
-3689-24-5 O(CC)P(OCC)(OP(OCC)(OCC)=S)=S     3.990
+3689-50-7 O=S3(=O)(c1ccccc1N(c2ccccc23)CC(C)CN(C)C)     2.510
-3690-04-8 O=C2C(NC(=O)C(N(C)C)C)=C(N(N2(c1ccccc1))C)C    -0.050
+3690-53-7 O=C(NCCN(CC)CC)c1ccccc1     1.990
#3694-52-8 O=[N+]([O-])c1cccc(N)c1(N)     1.270
*3695-86-1 N#CC(=Cc1occc1)C(=O)OC     1.650
#3701-01-7 O=S(=O)(N)c1cccc(c1)S(=O)(=O)N    -0.550
-3704-09-4 O=C4C=C3CC(C)C2C(CCC1(C)(C2(CCC1(O)(C))))C3CC4     3.190
+3707-98-0 O=C1C(=C(C=NN1c2ccccc2)N(C)C)Cl     1.550
-3722-12-1 N#CC(C#N)=NNc1ccc(cc1)[N+](=O)[O-]     2.370
-3724-16-1 O=C(N)Cc1cnccc1    -0.710
#3724-65-0 O=C(O)C=CC     0.720
+3731-51-9 n1ccccc1CN    -0.210
+3731-52-0 n1cccc(c1)CN    -0.320
+3734-48-3 C1=CC2C(C1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl     5.570
*3735-01-1 O(c1ccc(N)cc1)P(OCC)(OCC)=S     2.600
-3736-81-0 O=C(Oc1ccc(cc1)N(C(=O)C(Cl)Cl)C)c2occc2     2.240
-3737-09-5 O=C(N)C(c1ncccc1)(c2ccccc2)CCN(C(C)C)C(C)C     2.580
-3739-38-6 O=C(O)c2cccc(Oc1ccccc1)c2     3.910
#3739-82-0 n1cccnc1OCC     0.740
*3740-92-9 n1c(nc(cc1Cl)Cl)c2ccccc2     4.170
*3741-15-9 O=[N+]([O-])c2ccnc1ccccc12     2.060
-3758-59-6 O=C(NN)c1ccnc(c1)C    -0.370
*3759-90-8 O=C1OCC(=O)N1c2ccccc2     0.930
+3760-54-1 O=CN1CCCC1    -0.320
*3761-48-6 O=C(NCCN(CC)CC)c1ccc(N)cc1(OC)     1.400
#3766-60-7 O=C(Nc1ccc(cc1)Cl)N(C)C(C#C)C     3.000
*3766-81-2 O=C(Oc1ccccc1C(C)CC)NC     2.780
-3766-82-3 O=C(Oc1ccc(c(c1)C)C(C)C)NC     3.110
+3769-57-1 O=[N+]([O-])c2ccc(N=Nc1ccc(cc1C)N(CCO)CCO)c(c2)Cl     4.300
-3770-50-1 O=C(OCC)c1cc2ccccc2([nH]1)     3.220
+3771-14-0 O=S(=O)(O)c1cc(O)c2ccccc2(c1)    -0.180
#3772-76-7 O=S(=O)(Nc1nc(nc(OC)c1)C)c2ccc(N)cc2     0.610
+3775-60-8 n1nc(oc1)N    -1.440
-3775-61-9 n1nc(oc1N)CC    -0.300
-3778-73-2 O=P1(OCCCN1(CCCl))(NCCCl)     0.860
-3780-85-6 N#CC(C#N)=NNc1c(cccc1Cl)Cl     4.510
#3786-76-3 O=C1OCC(C1)C6CCC7(O)(C8CCC5CC(OC4OC(C)C(OC3OC(C)C(OC2OC(C)C(O)C(O)C2)C(O)C3)C(O)C4)CCC5(C)C8(CCC67(C)))     2.900
-3811-49-2 O2c1ccccc1COP2(OC)=S     2.670
*3813-05-6 O=C(O)CN2C(=O)Sc1cccc(c12)Cl     1.340
#3829-78-5 O=C(N(CC=C)C(C)C)C     1.140
+3845-76-9 O=C(C=C)NCCCN(C)C     0.000
#3846-73-9 Oc2cccc1c2(nccc1C)     2.410
-3848-36-0 ON=Cc1ccc(cc1)Cl     2.670
+3856-05-1 O=C(OCC(C)C)c1cc(O)c(O)c(O)c1     2.460
-3858-83-1 N=C(N)c1ccc(N)cc1    -0.370
-3861-41-4 N#Cc1cc(c(OC(=O)CCC)c(c1)Br)Br     3.940
#3864-49-1 O=C1Nc3ccccc3(C(=NC1)c2cccc(c2)C(F)(F)F)     3.190
*3878-19-1 n1c3ccccc3([nH]c1c2occc2)     2.670
*3894-63-1 O=C1Nc3ccccc3(C(=NC1)c2ccc(cc2)C(F)(F)F)     3.340
+3896-29-5 O=C(Nc1c(F)cccc1(F))C     0.690
+3900-31-0 O=C1N(c3ccc(cc3(C(=NC1)c2ccccc2(F)))Cl)C     2.750
+3915-60-4 O=N1CCCCC1SCc2ccccc2     1.240
+3922-90-5 O=C4OC(C)C(C)C(O)C(C(=O)C1(OC1)CC(C)C(OC2OC(C)CC(N(C)C)C2(O))C(C)C(OC3OC(C)C(O)C(OC)C3)C4C)C     1.690
#3926-67-8 Oc1ccc3c(c1)N(c2cc(ccc2S3)Cl)CCCN(C)C     4.630
+3930-20-9 O=S(=O)(Nc1ccc(cc1)C(O)CNC(C)C)C     0.240
+3930-83-4 O=C(N)c1ccccc1I     0.930
*3938-20-3 O=C(Oc1cccc(OC(C)C)c1)NC     1.960
#3938-24-7 O=C(Oc1ccccc1(OC))NC     0.810
#3938-28-1 O=C(Oc1cccc(OC)c1)NC     1.300
#3938-29-2 O=C(Oc1ccc(OC)cc1)NC     1.200
#3938-34-9 O=C(Oc1ccc(cc1)SC)NC     1.920
+3942-51-6 O=C(Oc1ccc(cc1)C(C)CC)NC     3.200
#3942-54-9 O=C(Oc1ccccc1Cl)NC     1.640
*3942-71-0 O=C(Oc1cc(ccc1C(C)C)C)NC     2.840
#3956-07-8 O=C(N)c1ccc(cc1)I     1.990
#3957-74-2 O=C(Oc1ccc(cc1)NC(=O)C(Cl)Cl)C     1.900
-3964-58-7 O=C(O)c1ccc(O)c(c1)Cl     2.410
+3964-81-6 n1cccc3c1C(c2ccccc2CC3)=C4CCN(C)CC4     3.590
*3971-99-1 O=C(Oc1cc(ccc1C)C)NC     2.030
-3978-68-5 O=C(Oc1cccc(OCCCC)c1)NC     2.960
+3978-69-6 O=C(Oc1ccc(OCCCC)cc1)NC     2.860
*3988-76-9 O=C(C=Cc1occc1)c2occc2     2.340
-3994-23-8 N#CC(=NNc1ccccc1Cl)C(=O)OCC     3.380
+4001-73-4 O=C(N)c1ccccc1Br     0.770
-4005-51-0 n1nc(N)sc1    -0.570
#4008-48-4 O=[N+]([O-])c2ccc(O)c1ncccc12     1.990
*4016-11-9 O(CC)CC1OC1     0.360
#4022-58-6 N=1C(=NC(N(C=1N)c2ccccc2)(C)C)N     0.280
#4043-23-6 O=C(Oc1cccc(c1)CC)NC     2.200
#4052-30-6 O=C(O)c1ccc(cc1)S(=O)(=O)C     0.670
+4053-42-3 O=N2c1ccc(cc1CCC2)C     0.950
-4054-88-0 OC1C2CC3C1C3(C2(O))    -0.420
-4070-75-1 O=C(C=CC(=O)c1ccccc1)c2ccccc2     3.160
#4075-58-5 O=C(OCC)C(=O)c1cccs1     1.770
#4081-02-1 Oc1ccc(cc1)C(c2ccccc2)c3ccc(O)cc3     4.300
*4089-04-7 O=C(Oc1ccc2ccccc2(c1))NC     2.560
#4089-99-0 O=C(Oc1ccc(cc1)C(C)C)NC     2.570
#4090-00-0 O=C(Oc1cccc(c1)Cl)NC     2.030
#4093-35-0 O=C(NCCN(CC)CC)c1cc(c(N)cc1(OC))Br     2.830
#4093-42-9 O=C(NCCN(CC)CC)c1cc(c(N)cc1(OC))[N+](=O)[O-]     2.110
#4094-38-6 O=S(=O)(c1ccc(N)cc1)c2ccc(cc2)C     2.400
*4096-20-2 c1ccc(cc1)N2CCCCC2     2.980
-4096-21-3 c1ccc(cc1)N2CCCC2     3.560
-4101-68-2 C(CCCCCBr)CCCCBr     6.120
-4104-75-0 NC(N(c1ccccc1)C)=S     0.850
#4119-41-9 c1ccc(cc1)CCCI     3.900
#4122-57-0 O=C1OC(OC)c2ccccc12     1.000
-4143-63-9 O=C1C=C(Oc2ccccc12)c3ccc(O)cc3     3.200
-4144-64-3 O=C(O)Cn2nnc1ccccc12    -1.880
+4147-51-7 n1c(nc(nc1NC(C)C)SCC)NC(C)C     3.810
*4151-47-7 O=C(Nc1ccc(O)c(c1)C(C)(C)C)C     2.360
*4201-24-5 N(=C1NCCN1)c2c(cccc2Cl)C     1.710
+4201-33-6 N(=C1NCCN1)c2c(cc(cc2Cl)C)Cl     1.920
#4201-34-7 N(=C1NCCN1)c2c(cc(cc2Cl)Cl)C     2.380
#4201-36-9 N(=C1NCCN1)c2c(cc(cc2Cl)C)C     2.100
#4201-38-1 N(=C1NCCN1)c2c(cc(cc2C)Cl)C     2.500
#4201-40-5 N(=C1NCCN1)c2c(cc(cc2C)C)C     2.320
-4202-14-6 O=C(C)CP(=O)(OC)OC    -0.860
#4205-93-0 N(=C1NCCN1)c2c(cccc2Br)Br     1.960
#4214-76-0 O=[N+]([O-])c1cnc(N)cc1     0.650
#4224-00-4 O=C3NC(c1ccccc1)(c2ccccc2)C(=O)N3C     2.280
*4228-88-0 FC(F)(F)c2nc1c(cc(cc1Cl)Cl)[nH]2     3.490
-4228-89-1 FC(F)(F)c1nc2c([nH]1)c(ccc2Cl)Cl     2.870
-4233-61-8 O=C(O)C(n2nnc1ccccc12)(C)C    -0.200
-4238-66-8 n1ccc3c(c1)cc2c4ccccc4([nH]c2c3C)     4.060
*4241-40-1 O=C1NC(=O)C(C(=O)N1)(CC)C(C)CC(O)C     0.350
+4248-18-4 O=C(O)CC(n1nc2ccccc2(n1))C     0.340
#4248-19-5 O=C(OC(C)(C)C)N     0.480
+4248-20-8 O=C(OCCCCCCC)N     2.360
+4249-64-3 OC(c1ccccc1)CN(CC)CC     2.020
#4261-14-7 n3cnc1c(ncn1Cc2ccccc2)c3N     1.700
*4265-25-2 o1c2ccccc2(cc1C)     3.220
-4267-05-4 O=S(=O)(N)c1cc2c(cc1Cl)NC(NS2(=O)(=O))C(Cl)(Cl)Cl     0.820
+4275-43-8 NC(Cc1ccccc1)Cc2ccccc2     3.350
+4282-40-0 CCCCCCCI     4.700
#4284-51-9 O=S(=O)(Nc1ccc(cc1)Cl)C     1.850
-4290-62-4 O=C(OC(COc1cccc2ccccc12)CNC(C)C)C     4.340
*4300-27-0 C(#CC#CC)C#Cc1ccccc1     4.910
+4304-12-5 OCC2OC(OCc1ccccc1)C(O)C(O)C2(O)    -0.700
+4314-66-3 O=C(NCC)c1cnccc1     0.310
*4318-15-4 O=C1C(=CSS1)CC     1.900
-4335-90-4 O=C(C(=Cc1ccccc1)C(=O)C)C     1.590
+4343-96-8 OCCCCCc1ccncc1     1.390
#4346-64-9 c1ccc(cc1)[Se]C     2.870
+4351-48-8 O=C1C=CC3(C(=C1)CCC2C4CC(C)C(OC(=O)CC)(C(=O)C)C4(C)(CC(O)C23(F)))(C)     3.090
-4351-59-1 O=C1C=CC3(C(=C1)CCC2C4CC(C)C(OC(=O)CC)(C(=O)C)C4(C)(CC(=O)C23(F)))(C)     3.090
+4358-63-8 O=S(=O)(Oc1ccccc1)c2ccccc2     3.060
*4360-12-7 OC1N5C3CC(C1(CC))C6C(O)C4(c2ccccc2N(C)C34)(CC56)     1.810
+4368-68-7 n1nn(cc1)Cc2ccccc2     1.270
*4371-23-7 O=S(=O)(N)c1ccc(cc1)c2ccccc2     2.240
*4376-18-5 O=C(O)c1ccccc1(C(=O)OC)     1.130
*4383-07-7 Oc1ccc(cc1CO)C     0.970
+4388-79-8 O=C1NC(NC(=O)C1(CC)CCC(C)C)=S     2.980
+4394-00-7 O=C(O)c2cccnc2(Nc1cccc(c1)C(F)(F)F)     4.430
*4406-41-1 O=C(Nc1ccccc1)C(C)C     1.950
*4412-35-5 O=C2c3cccc(c3(OC(c1ccccc1)=C2C))CC=C     4.670
+4412-91-3 OCc1cocc1     0.300
+4423-58-9 O=C(NC(CO)C(O)c1ccc(cc1)[N+](=O)[O-])C    -0.030
*4425-56-3 N#CC1=CNC(=O)NC1(=O)    -0.930
-4426-79-3 C(=NC(C)CC)=S     2.810
*4426-90-8 O=S(=O)(N)c1ccc(cc1)NS(=O)(=O)C    -0.400
#4439-24-1 OCCOCC(C)C     0.750
+4450-00-4 O=C(OCCCCC)C1=CC(=O)NC(=O)N1     1.620
+4450-26-4 O=C(OCCC)C1=CC(=O)NC(=O)N1     1.100
-4461-29-4 O=C(N)Cc1cccs1     0.330
-4465-61-6 O=C(Oc1ccc(OC)cc1)c2ccc(N)cc2(O)     3.070
#4478-92-6 C(=NC(c1ccccc1)C)=S     3.460
+4493-18-9 O=C(O)C2N1C(=O)C(NC(=O)CCCCC)C1SC2(C)(C)     2.370
#4498-32-2 O=C3c1ccccc1N(c2ccccc2N3CCN(C)C)C     2.500
#4513-94-4 N#Cc1ccc[nH]1     1.130
+4514-53-8 n1c(nc(nc1N)c2ccc(cc2)Cl)N     2.330
+4514-54-9 n1c(nc(nc1N)c2cccc(c2)Cl)N     2.330
*4521-28-2 O=C(O)CCCc1ccc(OC)cc1     2.330
#4525-75-1 O=C(Oc1ccccc1Cl)C     2.180
-4531-54-8 O=[N+]([O-])c1ncn(c1(N))C    -1.000
-4534-49-0 c1ccc(cc1)C(CCCCC)CCCCCCC     8.560
+4534-50-3 c1ccc(cc1)C(CCCC)CCCCCCCC     8.560
+4534-51-4 c1ccc(cc1)C(CCC)CCCCCCCCC     8.620
-4534-52-5 c1ccc(cc1)C(CC)CCCCCCCCCC     8.650
-4534-53-6 c1ccc(cc1)C(C)CCCCCCCCCCC     8.770
+4534-55-8 c1ccc(cc1)C(CCCCC)CCCCCCCC     9.160
-4534-56-9 c1ccc(cc1)C(CCCC)CCCCCCCCC     9.160
+4534-57-0 c1ccc(cc1)C(CCC)CCCCCCCCCC     9.250
+4534-58-1 c1ccc(cc1)C(CC)CCCCCCCCCCC     9.290
-4534-59-2 c1ccc(cc1)C(C)CCCCCCCCCCCC     9.290
-4536-86-1 c1ccc(cc1)C(CCC)CCCCCCC     7.590
+4536-87-2 c1ccc(cc1)C(CC)CCCCCCCC     7.530
-4536-88-3 c1ccc(cc1)C(C)CCCCCCCCC     7.630
+4537-11-5 c1ccc(cc1)C(CCCC)CCCCC     6.900
-4537-12-6 c1ccc(cc1)C(CCC)CCCCCC     7.000
+4537-13-7 c1ccc(cc1)C(C)CCCCCCCC     7.060
+4537-14-8 c1ccc(cc1)C(CCCCC)CCCCC     7.450
-4537-15-9 c1ccc(cc1)C(CCCC)CCCCCC     7.450
-4537-73-9 n1cccnc1C(N)=S    -0.340
*4546-55-8 O=C(Nc3ncnc1c3(ncn1C2OC(CO)C(O)C2(O)))c4ccccc4    -0.100
-4546-70-7 OCC3OC(n2cnc1c(nc(nc12)N)N)CC3(O)    -0.520
*4546-72-9 O=C(Nc3ncnc1c3(ncn1C2OC(CO)C(O)C2))c4ccccc4     0.220
-4548-15-6 O=[N+]([O-])c2cnc(c1ccc(F)cc1)n2CCO     1.330
+4549-44-4 O=NN(CC)CCCC     1.630
*4551-72-8 O=C(N)c1ccc[nH]1     0.090
*4551-76-2 O=C(N)c1cc(c(c(c1)[N+](=O)[O-])C)[N+](=O)[O-]     0.680
-4559-87-9 O=C(N)N(c1ccccc1)C     0.420
#4562-36-1 O=C1OCC(=C1)C6C(O)CC7(O)(C8CCC5CC(OC4OC(C)C(OC3OC(C)C(OC2OC(C)C(O)C(O)C2)C(O)C3)C(O)C4)CCC5(C)C8(CCC67(C)))     1.670
-4563-33-1 O=S(=O)(N)Cc1ccccc1     0.130
*4564-87-8 O=CCC3CC(C(=O)C=CC4OC4(CC(OC(=O)CC(OC(=O)C)C(OC)C3(OC2OC(C)C(OC1OC(C)C(OC(=O)CC(C)C)C(O)(C)C1)C(N(C)C)C2(O)))C))C     3.040
+4568-93-8 O=C(OCCCCC)c1cc(O)c(O)c(O)c1     2.670
#4570-41-6 n1c(oc2ccccc12)N     1.530
#4570-45-0 n1ccoc1N    -0.180
+4595-59-9 n1cncc(c1)Br     0.720
-4595-60-2 n1cccnc1Br     0.500
*4597-87-9 n1ccccc1NC     1.120
+4598-39-4 O=C(OCC(C)C)C1=CC(=O)NC(=O)N1     1.010
-4608-25-7 O=C(NN)c1ccnc(c1)CC     0.120
#4609-10-3 O=C(O)CCCC(=O)c1ccc(OC)cc1     1.630
#4620-70-6 OCCNC(C)(C)C     0.410
-4621-36-7 c1ccc(cc1)C(CC)CCCCCCC     7.000
+4621-66-3 n1cccc(c1)C(N)=S     0.670
-4637-59-6 O=N2c1ccccc1C(CC2)Cl     1.080
+4638-48-6 O=C(Nc1ccccc1)c2cc(ccc2(O))Cl     4.050
+4653-73-0 N=1C(=NC(N(C=1N)c2ccc(cc2)CCCC)(C)C)N     2.660
+4655-34-9 O=C(OC(C)C)C(=C)C     2.250
+4658-28-0 [N-]=[N+]=Nc1nc(nc(n1)SC)NC(C)C     3.000
*4671-97-0 O=C(Nc1ccccc1)CN2CCCCC2     2.710
-4678-45-9 OC2CC1C(O)(C)C4CCC3C(O)C4(CC(O)C1(O)C2(C)(C))(CC3(O)(C))     0.270
#4684-94-0 O=C(O)c1nc(ccc1)Cl     1.500
#4697-36-3 O=C(O)C(C(=O)NC2C(=O)N1C(C(=O)O)C(C)(C)SC12)c3ccccc3     1.130
#4699-82-5 O=C1Nc3ccc(cc3(C(=NC1C)c2ccccc2))Cl     3.330
+4756-30-3 OCC2OC(Oc1ccc(cc1)Cl)C(O)C(O)C2(O)     0.260
#4759-24-4 O=C(O)C3N2C(=O)C(NC(=O)C(O)c1ccccc1)C2SC3(C)(C)     1.400
*4764-17-4 O1c2ccc(cc2(OC1))CC(N)C     1.640
#4770-31-4 O=C1OC(c2ccccc12)(CC)CC     2.690
+4774-14-5 n1cc(nc(c1)Cl)Cl     1.530
+4774-15-6 n1cc(nc(OC)c1)OC     1.580
*4774-24-7 n1c3ccccc3(ccc1N2CCNCC2)     2.040
+4780-24-9 O=C(O)C3N2C(=O)C(NC(=O)C(Oc1ccccc1)(C)C)C2SC3(C)(C)     2.760
*4780-79-4 OCc2cccc1ccccc12     2.370
#4783-68-0 n1ccccc1Oc2ccccc2     2.390
#4793-56-0 O=C(OCC)c2cc(c(cc2(NCc1occc1))Cl)S(=O)(=O)N     2.670
*4794-83-6 N(c1ccc(cc1C)C)=C2NCCN2     1.790
-4795-31-7 O=P(O)(Oc1ccc(cc1)Cl)Oc2ccc(cc2)Cl     2.640
*4796-68-3 O=C(OC2C1C=CC2(C=C1))c3ccccc3     3.030
#4799-59-1 O=P(Oc1ccc(c(c1)C)SC)(OCC)OCC     3.280
#4812-20-8 Oc1ccccc1(OC(C)C)     2.090
-4824-78-6 O(c1cc(c(cc1Cl)Br)Cl)P(OCC)(OCC)=S     6.150
#4826-22-6 O=C(O)CCC1=NS(=O)(=O)c2ccccc2(N1)    -0.180
+4826-24-8 O=C(O)CCCC1=NS(=O)(=O)c2ccccc2(N1)    -0.150
*4836-13-9 O=C1N=C(C=CN1C2OC(CO)C(O)C2)NC(=O)c3ccccc3     0.670
+4837-88-1 O=[N+]([O-])c1cccc(OC)c1C     2.680
#4838-65-7 O=C1N(CCC1)CCCCCC     2.600
#4849-32-5 O=C(Oc1cccc(c1)NC(=O)N(C)C)NC(C)(C)C     1.660
*4849-46-1 O=C(Nc1cccc(O)c1)N(C)C     0.510
*4871-13-0 O=C1NC(=O)N(C=C1(F))Cc2ccccc2     0.890
*4871-30-1 O=C(OC)CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]     2.050
#4888-33-9 O=C3Nc1ccccc1C(c2ccccc2)C3     2.790
#4891-98-9 n1cc(c(nc1N)N)Cc2cc(OC)c(OCCC)cc2Br     2.840
+4894-75-1 O=C2CCC(c1ccccc1)CC2     2.300
#4897-25-0 O=[N+]([O-])c1ncn(c1Cl)C     1.060
-4897-31-8 O=[N+]([O-])c1c(ncn1C)Cl     0.690
#4901-51-3 Oc1cc(c(c(c1Cl)Cl)Cl)Cl     4.210
+4914-62-9 O=C(O)C4N3C(=O)C(NC(=O)c1c(noc1CO)c2ccccc2)C3SC4(C)(C)     1.800
-4917-89-9 O=C(O)COc1ccc(cc1)C(C)CC     3.120
#4919-33-9 O=C(O)Cc1ccc(OCC)cc1     1.950
-4920-77-8 O=[N+]([O-])c1c(O)cccc1C     2.290
*4925-19-3 O=C(NCCN(CC)CC)c1cc(F)cc(c1(OC))Cl     3.180
+4928-02-3 O=C1Nc3ccc(N)cc3(C(=NC1)c2ccccc2)     1.000
+4930-03-4 O=C(Oc1ccccc1)Nc2ccccc2     3.300
#4932-53-0 O=C(NCCC)NS(=O)(=O)c1ccccc1     1.440
#4940-11-8 O=C1C=COC(=C1(O))CC     0.630
-4940-39-0 O=C(O)C=1Oc2ccccc2(C(=O)C=1)     1.630
*4941-45-1 O=C2Nc1c(cc(cc1C)[N+](=O)[O-])C(=NC2)c3ccccc3     2.440
+4949-13-7 Fc1nccnc1     0.290
-4959-16-4 O=C1N(c3ccc(N)cc3(C(=NC1)c2ccccc2))C     1.460
#4964-76-5 n1cccc2ccc(OC)cc12     2.370
#4965-26-8 O=[N+]([O-])c2ccc1c(ccs1)c2     2.920
#4975-21-7 n1onc(c1C)C     0.710
*4980-73-8 O=C1Nc3ccc(cc3(C(=NC1)c2ccccc2[N+](=O)[O-]))[N+](=O)[O-]     1.610
-5001-33-2 Oc1ccc(cc1(OC))C(O)CNC    -0.640
*5003-48-5 O=C(Oc1ccc(cc1)NC(=O)C)c2ccccc2(OC(=O)C)     2.150
#5004-45-5 O=C2NN=C(c1ccccc1)c3ccccc23     2.480
+5006-67-7 O=[N+]([O-])c1nccn1CCO    -0.470
-5006-90-6 O=C(Nc1ccc(c(c1)Cl)Cl)NCC(C)C     4.480
#5018-16-6 O=S(=O)(Nc1ncnc(OC)c1(OC(C)C))c2ccc(N)cc2     1.030
+5018-56-4 O=S(=O)(Nc1ncnc(OCC)c1(OC))c2ccc(N)cc2     1.180
*5021-43-2 n1cc(nc2ccccc12)c3ccccc3     3.480
*5048-08-8 c1cc(ccc1C2=CCN(C)CC2)Cl     3.320
#5049-61-6 n1ccnc(N)c1    -0.070
-5053-43-0 n1cccnc1C    -0.050
+5075-92-3 O=C1N(C)C(C)CC1    -0.070
#5102-79-4 O=C1c4ccccc4(C(=NN)C1C(=O)C(c2ccccc2)c3ccccc3)     3.620
-5103-73-1 C2(=C(C3(C1C(C(C(C1Cl)Cl)Cl)C2(C3(Cl)Cl)Cl)Cl)Cl)Cl     6.220
*5104-49-4 O=C(O)C(c1ccc(c(F)c1)c2ccccc2)C     4.160
#5108-54-3 O=S2(=O)(NC(=Nc1c(cc(cc12)Cl)Br)C)     1.650
+5124-25-4 O=[N+]([O-])c2cc(ccc2(Nc1ccccc1))S(=O)(=O)Nc3ccccc3     4.600
-5131-24-8 O=C1c2ccccc2(C(=O)N1P(OCC)(OCC)=S)     3.480
-5131-60-2 Nc1ccc(c(N)c1)Cl     0.850
#5152-83-0 n2nc1ccccc1c(N)c2     1.040
#5162-44-7 C=CCCBr     2.530
*5182-90-1 O=C(N)c1nc2ccccc2(nc1)     0.980
*5183-78-8 O=S(=O)(NC)c1ccccc1     0.920
-5192-03-0 Nc1ccc2[nH]ccc2(c1)     0.700
-5194-50-3 C(C=CC)=CC     2.910
#5213-49-0 O=[N+]([O-])c1nc([nH]c1)[N+](=O)[O-]     0.200
-5213-50-3 O=[N+]([O-])c1nc(n(c1)C)[N+](=O)[O-]    -0.170
+5215-26-9 O=C(Nc1ccccc1(F))Cc2ccccc2     2.620
*5215-27-0 O=C(Nc1cccc(F)c1)Cc2ccccc2     3.100
*5215-28-1 O=C(Nc1ccc(F)cc1)Cc2ccccc2     2.860
#5221-42-1 O=C(Nc1ccncc1)C     0.500
#5231-96-9 O=C(Nc1ncccc1)C     0.610
#5234-26-4 O=C(Nc1ccccc1C(=O)C)C     1.500
*5234-68-4 O=C(Nc1ccccc1)C2=C(OCCS2)C     2.140
*5240-72-2 OCC2CC1CCC2(C1)     1.990
*5250-39-5 O=C(O)C4N3C(=O)C(NC(=O)c1c(noc1C)c2c(F)cccc2Cl)C3SC4(C)(C)     2.580
*5251-93-4 O=C(O)CONC(=O)c1ccccc1    -0.270
-5259-86-9 O=C(OC)CNC(=O)c1ccc(N)cc1    -0.230
-5259-88-1 O=C(Nc1ccccc1)C2=C(OCCS2(=O)(=O))C     0.740
#5263-87-6 n1cccc2cc(OC)ccc12     2.200
+5264-15-3 OCCCCc1ccncc1     0.900
-5270-94-0 n1cnc(OC)cc1OC     0.960
+5284-99-1 OCC2OC(OC1CCCCC1)C(O)C(O)C2(O)    -0.630
*5285-87-0 N#CSc1ccccc1     2.540
-5292-53-5 O=C(OCC)C(=Cc1ccccc1)C(=O)OCC     3.130
#5296-64-0 C=CCSc1ccccc1     3.510
-5297-05-2 O=C1OCC(=C1)C5CCC6(O)(C7CCC4CC(OC3OC(C)C(OC2OC(C)C(O)C(O)C2)C(O)C3)CCC4(C)C7(CC(O)C56(C)))     1.200
-5297-10-9 O=C1OCC(C1)C6CCC7(O)(C8CCC5CC(OC4OC(C)C(OC3OC(C)C(OC2OC(C)C(O)C(O)C2)C(O)C3)C(O)C4)CCC5(C)C8(CC(O)C67(C)))     1.360
*5305-00-0 O=C2ON(c1ccccc1)C(=O)C2     0.540
#5307-14-2 O=[N+]([O-])c1cc(N)ccc1(N)     0.530
-5319-71-1 O=C1c2ccccc2(N=CN1(O))    -0.450
+5326-47-6 O=C(O)c1cc(ccc1(N))I     2.060
-5327-00-4 O=C(NCC)CBr     0.340
#5330-38-1 Oc1ccc(cc1CO)Cl     1.440
*5332-25-2 n1cccc2cc(ccc12)Br     2.830
*5334-39-4 O=[N+]([O-])c1c[nH]nc1C     1.020
#5335-75-1 n1ccc(cc1)CCCC     3.130
+5344-27-4 OCCc1ccncc1     0.100
*5344-49-0 O=C(O)c1c(cccc1Cl)[N+](=O)[O-]     1.560
#5345-54-0 O(c1ccc(N)cc1Cl)C     1.850
*5346-38-3 n1ccccc1C(N)=S     1.240
#5348-42-5 Nc1cc(c(cc1(N))Cl)Cl     2.000
*5348-75-4 O=C(O)COc1ccccc1c2ccccc2     2.830
*5350-57-2 N(N)=C(c1ccccc1)c2ccccc2     2.790
-5351-17-7 O=C(NN)c1ccc(N)cc1    -0.750
*5351-23-5 O=C(NN)c1ccc(O)cc1    -0.330
-5352-63-6 O=C1OCC(=C1)C4CCC5(O)(C6CCC3CC(OC2OC(C)C(O)C(O)C2)CCC3(C)C6(CC(O)C45(C)))     1.090
*5355-16-8 n1cc(c(nc1N)N)Cc2ccc(OC)c(OC)c2     0.970
+5358-34-9 O=C1N(c3ccc(cc3(C(=NC1)c2ccccc2C))Cl)C     3.030
#5358-35-0 O=C1Nc3ccc(cc3(C(=NC1)c2ccccc2C))Cl     3.120
#5358-92-9 O=C1Nc3ccc(cc3(C(=NC1)c2cccc(OC)c2))Cl     3.140
#5358-96-3 O=C1Nc3ccc(OC)cc3(C(=NC1)c2ccccc2)     2.240
#5363-32-6 O=C(N)c1ccccc1(NC(C)C)     2.070
*5363-33-7 O=C(N)c1ccccc1(NCCCC)     2.330
#5380-42-7 O=C(OC)c1cccs1     1.830
+5382-47-8 O=C(NN)c1ccc2ncccc2(c1)     0.350
#5398-11-8 O=C2OC(c1ccccc1)c3ccccc23     2.640
-5401-94-5 O=[N+]([O-])c1ccc2[nH]ncc2(c1)     2.030
*5405-53-8 O=[N+]([O-])c2ccc3c1ccc(cc1Cc3(c2))[N+](=O)[O-]     3.350
*5406-33-7 O=C(OCc1ccc(cc1)Cl)C     2.590
-5407-61-4 OC(c1ccccc1)CN2CCCC2     1.380
*5415-68-9 O=C(Nc1cc(F)cc(c1Cl)C(F)(F)F)C     2.860
*5416-18-2 O=C1C(OC)=C(C(=O)c2ccccc12)C     2.140
#5417-50-5 O=C(Nc1cnc2ccccc2(c1))C     1.920
#5418-93-9 n1c(N)[nH]c2cc(ccc12)Cl     1.880
-5419-96-5 N(=Cc1occc1)NC(N)=S     1.640
*5422-81-1 O=C(C=Cc1ccccc1)N2CCCCC2     2.740
#5424-05-5 n1cc(nc2ccccc12)N     1.500
+5424-19-1 O=C(c1cnccc1)c2ccccc2     1.880
-5428-54-6 O=[N+]([O-])c1ccc(c(O)c1)C     2.470
#5429-42-5 O=C(Nc1ccc(cc1)C)CN2CCCCC2     2.960
+5432-28-0 O=NN(C)C1CCCCC1     1.430
#5432-53-1 O=C(C=Cc1ccc(cc1)N(C)C)C     2.660
-5438-19-7 O=C(O)c1ccc(OCCC)cc1     3.090
*5446-77-5 O=C(OCC)c1ccc(cc1)S(=O)(=O)N     1.170
*5446-92-4 O=[N+]([O-])c1cnc(OC)cc1     1.550
-5447-87-0 N#CC(C#N)=C(c1ccccc1)C     2.100
#5448-36-2 O=C(c1cccc(c1)C)N(C(C)C)C(C)C     3.000
#5448-43-1 n1ccnc2cc(ccc12)Cl     2.100
-5450-54-4 O=C(N)c1nnccc1    -0.730
-5451-39-8 O=C(N)Cc1ncccc1    -0.650
#5451-83-2 O=C(Oc1cccc(OC)c1)C     1.610
*5455-59-4 O=[N+]([O-])c1ccccc1S(=O)(=O)N     0.340
#5462-24-8 O=C(NCCC)c1ccc(cc1)S(=O)(=O)N     0.510
+5465-00-9 O=C(NCC)Cc1ccccc1     1.000
+5469-69-2 n1nc(ccc1N)Cl     0.350
#5470-34-8 O=CNc1ccc(OC)cc1     1.030
+5470-49-5 O=S(=O)(c1ccc(N)cc1)C    -0.120
*5470-96-2 O=Cc1nc2ccccc2(cc1)     2.140
-5472-13-9 OC(c1ccccc1)c2ccccc2C     3.060
*5493-24-3 O=C(OCN1C(=O)c2ccccc2(C1(=O)))C     1.150
#5500-21-0 N#CC1CC1     0.680
*5510-99-6 Oc1c(cccc1C(C)CC)C(C)CC     4.360
-5519-23-3 O=C(O)c1ccc(OCCCCCCCCCC)cc1     6.290
#5521-56-2 n1cc(nc(c1)C)N     0.350
+5522-43-0 O=[N+]([O-])c4ccc1ccc2cccc3ccc4(c1c23)     5.060
-5532-90-1 O=C(OCCC)Nc1ccccc1     2.800
#5536-17-4 OCC3OC(n2cnc1c(ncnc12)N)C(O)C3(O)    -1.110
#5541-67-3 Oc1ccc(c2cccnc12)C     2.370
-5558-66-7 O=C(O)C(c1ccccc1)(c2ccccc2)C     2.690
#5571-62-0 O=C2Nc1c(cc(cc1C)C)C(=NC2)c3ccccc3     2.940
*5571-63-1 O=C1Nc3ccc(cc3(C(=NC1)c2ccccc2))C     2.620
*5581-75-9 O=C(O)CCCCCc1ccccc1     3.270
#5585-14-8 [O-][n+]3onc(c1ccccc1)c3(c2ccccc2)     3.640
#5588-16-9 O=S(=O)(N)c1cc2c(cc1Cl)NC(NS2(=O)(=O))CSCC=C     1.170
*5593-20-4 O=C1C=CC3(C(=C1)CCC2C4CC(C)C(OC(=O)CC)(C(=O)COC(=O)CC)C4(C)(CC(O)C23(F)))(C)     4.070
#5594-16-1 O=C(Nc1nc(cnc1)C)C     0.380
-5602-96-0 O=C(OC)Nc1ccc(cc1)C     2.290
*5621-02-3 n1cccnc1N(C)C     1.070
+5632-47-3 O=NN1CCNCC1     0.180
+5638-76-6 n1ccccc1CCNC     0.680
+5663-74-1 O=C(NC(=O)c1ccccc1(O))c2ccccc2     1.380
*5666-21-7 C=CCNCCC     1.330
+5673-07-4 O(c1cccc(OC)c1C)C     2.870
+5681-57-2 O=C(NO)NCCCC     0.320
#5683-33-0 n1ccccc1N(C)C     1.650
-5692-23-9 O=C(NCCCCN)c1ccccc1     0.580
#5710-11-2 O=C(NO)NCC    -0.760
*5710-12-3 O=C(NO)NCCC    -0.220
*5715-02-6 N#Cc1ccccc1(OC(=O)C)     1.330
+5722-68-9 O=[N+]([O-])c1ccc(O)cc1C(C)(C)C     3.650
+5725-96-2 ON(C)C    -1.150
#5728-21-2 n1c(c(ns1)C)C     1.280
-5739-82-2 O=C(OC)C=COc1ccccc1     2.680
#5741-22-0 OC(COc1ccccc1(OC))CNC(C)C     1.690
+5765-44-6 n1oc(cc1)C     0.450
#5785-06-8 O=C(NN)c1cccc(OC)c1     0.400
+5794-03-6 C=C2C1CCC(C1)C2(C)C     4.220
#5813-86-5 O=C(N)c1cccc(OC)c1     0.850
#5813-89-8 O=C(N)c1cccs1     0.520
#5813-92-3 O=C(N)C=Cc1ccc2OCOc2(c1)     1.400
+5814-05-1 O=C(NN)c1ccccc1Cl     0.140
*5818-06-4 O=C(NN)c1cccc(O)c1    -0.080
+5819-21-6 O=C(Oc1ccc(cc1)[N+](=O)[O-])NC     1.470
*5830-33-1 O=C(N(C)C)CC1CCCCC1     2.190
#5841-62-3 O=C1OC(C(=O)N1)Cc2ccccc2     1.200
#5841-63-4 O=C1OC(C(=O)N1)c2ccccc2     1.090
*5841-66-7 O=C1OC(C(=O)N1C)c2ccccc2     1.060
-5867-45-8 O=C(Nc1cnccc1)C     0.410
*5884-48-0 O=C(O)Cc2ccc(OCc1ccccc1)c(c2)Br     3.510
*5888-34-6 OC1CC2CCC1C2(O)     0.400
+5900-55-0 O=C(Nc1cc(ccc1C)Cl)C     1.820
#5902-51-2 O=C1NC(=C(C(=O)N1C(C)(C)C)Cl)C     1.890
-5910-89-4 n1ccnc(c1C)C     0.540
+5915-41-3 n1c(nc(nc1NC(C)(C)C)Cl)NCC     3.210
#5933-32-4 O=C(NN)c1ccc(cc1)Br     1.280
#5944-41-2 n1ccccc1C(C)(C)C     2.400
+5945-41-5 O=C1OC2CC(C)C3C=CC(=O)C3(C)(C(O)C2(C1(=C)))     0.620
-5945-42-6 O=C1OC2CC(C)C3C=CC(=O)C3(C)(CC2(C1(=C)))     1.170
+5957-75-5 Oc1cc(cc2OC(C)(C)C3CC=C(C)CC3(c12))CCCCC     7.410
-5974-93-6 O=C1C=CN(C(=O)N1)C2OC(C=C2)CO    -1.070
+5980-06-3 O=C2NC(c1cnccc1)CC2    -0.300
-5983-08-4 O=C1NC(C(=CN1C2OC(C=C2)CO)C)=S     0.090
*5983-09-5 O=C1C=CN(C(=O)N1)C2OC(CO)CC2    -1.000
*6032-29-7 OC(C)CCC     1.190
-6032-32-2 OCC2OC(Oc1ccc(OC)cc1)C(O)C(O)C2(O)    -0.730
#6051-53-2 O=C(C=Cc1ccccc1(O))C     2.190
-6059-31-0 n2ccc(Nc1ccc(OC)cc1)c3ccc(cc23)Cl     4.940
#6066-49-5 O=C1OC(c2ccccc12)CCCC     2.800
#6083-47-2 O=C(N)c1ccc(cc1)N(C)C     1.140
#6091-81-2 O=C1c2ccccc2(C=NN1C)     0.610
-6092-24-6 OCC2OC(Oc1ccccc1(OC))C(O)C(O)C2(O)    -1.040
-6092-25-7 OCC2OC(Oc1cccc(c1)C)C(O)C(O)C2(O)    -0.200
#6104-41-2 n1cnc(OC)cc1     0.540
-6108-74-3 O=C(NCCCN)c1ccccc1     0.300
#6125-24-2 O=[N+]([O-])CCc1ccccc1     2.080
*6125-89-9 C12(=C(CCCCC1)SSC2=S)     3.270
#6125-90-2 C1(=C(CC)SSC1=S)C     2.950
*6130-75-2 O(c1cc(c(cc1Cl)Cl)Cl)C     3.850
#6132-21-4 O=C(Oc1cccc(c1)[N+](=O)[O-])NC     1.390
+6136-68-1 N#Cc1cccc(c1)C(=O)C     1.160
#6140-12-1 O=C(Nc1ccccc1C(=O)C)C(Cl)Cl     2.650
*6141-18-0 n1cc2ccccc2(nc1SC)     2.500
*6141-57-7 O=C(OC)c1occc1C     1.510
+6146-52-7 O=[N+]([O-])c1ccc2[nH]ccc2(c1)     2.530
*6149-23-1 O=C1c3ccccc3(C(=O)C1c2cccc(OC)c2)     2.880
+6154-30-9 O=[N+]([O-])c1[nH]c(nc1Br)Br     2.820
#6164-77-8 O=C(OC)c1nccnc1(C(=O)OC)    -0.020
+6164-79-0 O=C(OC)c1nccnc1    -0.230
#6164-98-3 N(=CN(C)C)c1ccc(cc1C)Cl     2.890
+6174-95-4 O=C(OCC)C(C(=O)OCC)=C(C(=O)OCC)C(=O)OCC     2.630
*6178-42-3 O=[N+]([O-])C=Cc1ccc(O)c(OC)c1     1.880
-6190-65-4 n1c(nc(nc1NC(C)C)Cl)N     1.510
-6231-18-1 n1c(OC)cccc1OC     2.300
*6236-05-1 O=[N+]([O-])c1oc(C=NO)cc1     0.300
-6265-73-2 O=C(NCCO)c1cnccc1    -0.110
-6270-45-7 O=C1NC(=O)C(C(=O)N1C)(CC)CCC(C)C     2.450
*6280-88-2 O=C(O)c1ccc(cc1[N+](=O)[O-])Cl     2.080
*6281-23-8 O=C(O)C=Cc1oc(cc1)[N+](=O)[O-]     0.680
-6282-02-6 O=C(NCO)c1ccccc1     0.400
*6285-68-3 n1c(N)[nH]c2cc(ccc12)C     1.110
#6292-90-6 O=C(OCCCC)C(N)Cc1ccc(O)cc1     1.800
-6293-55-6 O=C1C=C(C(=O)C(=C1)Br)C     1.210
+6293-56-7 OCCc1cnccc1     0.120
*6298-37-9 n1ccnc2cc(N)ccc12     0.900
+6304-27-4 n1ccccc1CCN(C)C     1.120
*6304-39-8 O=C(NN)CCCCCCC     1.000
-6306-24-7 O=C(N)c1ccc(cc1)S(=O)(=O)N    -0.830
+6306-25-8 O=C(O)c1ccc(cc1)NC(=O)N     0.730
-6310-41-4 O=C(Nc1ccccc1SC)C     1.530
#6312-87-4 O=C(Nc2ccc(Oc1ccccc1)cc2)C     3.130
#6317-89-1 O=C(Oc1cccc(c1)NC(=O)C)C     1.030
#6321-94-4 N#Cc1ccc(cc1)NC=O     1.080
#6324-11-4 O=C(O)COc1ccccc1(O)     0.850
*6325-93-5 O=[N+]([O-])c1ccc(cc1)S(=O)(=O)N     0.640
#6326-19-8 O=C(OCCc1ccccc1)N     1.500
#6333-79-5 O=S(=O)(NC)c1ccc(cc1)Cl     1.920
*6335-39-3 O=S(=O)(N)c1ccc(cc1)C(C)C     1.840
+6337-56-0 O=C(Nc1c(cc(O)cc1C)C)C     0.310
#6339-04-4 O=C(O)COc1cccc(c1)NC(=O)C     0.480
*6344-63-4 Nc2cccc3c1ccccc1Cc23     3.180
#6358-09-4 O=[N+]([O-])c1cc(N)c(O)c(c1)Cl     1.530
+6367-14-2 O=C(NC(C(=O)NC)Cc1ccc(O)cc1)C    -0.320
*6415-07-2 O=P(N1CCCC1)(N2CCCC2)N3CCCC3     1.670
+6427-66-3 [N-]=[N+]=Nc1ccc(cc1)C(=O)O     2.540
+6448-55-1 O=[N+]([O-])c2oc(C=Cc1nc(cs1)C)cc2     1.530
+6452-49-9 O(c1ccccc1)c2cccc(c2)Cl     4.750
-6452-71-7 OC(COc1ccccc1(OCC=C))CNC(C)C     2.100
*6457-92-7 O=C2Oc1c3ccoc3(ccc1C(=C2)C)     2.320
+6476-18-2 O=C2NC(=O)C(c1ccccc1)C2(=O)     2.260
#6479-18-1 O=C2C=Nc1ccccc1N2C     0.790
*6479-24-9 O=C(Nc1nc2ccccc2(nc1))C     1.530
-6480-67-7 O=C(N)c1cnc2ccccc2(c1)     1.060
#6485-40-1 O=C1C(=CCC(C(=C)C)C1)C     2.710
#6493-05-6 O=C2c1c(ncn1C)N(C(=O)N2CCCCC(=O)C)C     0.290
+6497-78-5 O=[N+]([O-])c1ncn(c1)CCN2CCOCC2    -0.380
-6513-23-1 O=C(N)C(NC(=O)C)CSSCC(NC(=O)C)C(=O)N    -1.700
*6514-54-1 O=C(NC2c1ccccc1CC2)CN(CC)CC     2.740
+6526-67-6 O=C(c1ccccc1Cl)N(C)C     1.540
#6526-72-3 O=[N+]([O-])c1ccccc1C(C)C     3.340
#6528-85-4 n1c3ccccc3([nH]c1c2ccccc2(OC))     3.020
-6539-57-7 Oc1ccc(cc1(O))C(O)C(N)C    -1.430
*6547-53-1 O=C(O)Cc2ccc(OCc1ccccc1)cc2     2.720
#6549-64-0 O=C3c1ccccc1C(=O)C3(c2cc(cc(c2)C)C)     4.020
*6560-83-4 n1c2ccccc2(ccc1I)     3.040
-6574-15-8 O=[N+]([O-])c1ccc(cc1)N2CCCCC2     3.260
-6577-34-0 O=C(Nc2ccccc2(c1ccccc1))C3=C(OCCS3)C     2.540
+6577-49-7 O(C)C(c1ccccc1)CN2CCCC2     1.880
-6577-69-1 O=C(O)C1=C(OCCS1)C     0.040
-6587-21-9 FC(F)(F)c1nc2cc(c(cc2([nH]1))Br)Br     4.150
+6600-40-4 O=C(O)C(N)CCC    -2.110
*6609-40-1 O=[N+]([O-])c1cc2[nH]c(nc2(cc1Cl))C(F)(F)F     3.210
*6625-74-7 O=C(Nc1ccccc1)C(C)(C)C     1.990
#6626-22-8 O=S(=O)(c1ccc(N)cc1)c2ccc(cc2)Br     2.850
#6626-84-2 O=C(OC)C(=Cc1ccccc1)C(=O)OC     2.240
*6628-97-3 O=C2C=C(Nc1ccccc1)C(=O)c3ccccc23     2.840
*6631-37-4 n1ccccc1Nc2ccccc2     2.750
-6636-22-2 O=C(O)C(N)Cc1ccc(OC(=O)C)cc1    -1.330
#6638-60-4 Nc2ccc3c1ccc(cc1Cc3(c2))Br     3.920
#6639-06-1 O=C(O)CCn2ccc1ccccc12     2.200
#6639-30-1 c1c(c(cc(c1Cl)Cl)Cl)C     4.560
*6640-24-0 c1cc(cc(c1)Cl)N2CCNCC2     2.110
#6641-02-7 Oc1c(cc(cc1Cl)Cl)CO     2.300
#6642-30-4 O=C(OC)NC    -0.060
#6647-92-3 O=C(Nc1cn[nH]c1)C    -0.380
-6652-04-6 O=NN2CCC(c1ccccc1)CC2     2.590
+6657-33-6 N#CCCN(c2ccc(N=Nc1ccc(cc1Cl)[N+](=O)[O-])cc2)CCO     4.000
+6665-86-7 O=C1C=C(Oc2cc(O)ccc12)c3ccccc3     3.620
+6673-35-4 O=C(Nc1ccc(OCC(O)CNC(C)C)cc1)C     0.790
-6673-38-7 O=C(Nc1cccc(OCC(O)CNC(C)C)c1)C     0.740
#6674-22-2 N1=C2N(CCC1)CCCCC2     1.380
#6677-98-1 O=C(OCC(=O)C3(O)(CCC2C4CCC1=CC(=O)CCC1(C)C4(C(O)CC23(C))))CC     2.800
#6677-99-2 O=C(OCC(=O)C3(O)(CCC2C4CCC1=CC(=O)CCC1(C)C4(C(O)CC23(C))))CCC     2.910
*6678-00-8 O=C(OCC(=O)C3(O)(CCC2C4CCC1=CC(=O)CCC1(C)C4(C(O)CC23(C))))CCCC     3.620
-6678-14-4 O=C(OCC(=O)C3(O)(CCC2C4CCC1=CC(=O)CCC1(C)C4(C(O)CC23(C))))CCCCCCC     5.490
*6723-40-6 O=C1c3ccccc3(C(=O)C1c2ccc(cc2)C(F)(F)F)     3.780
*6742-07-0 O=C1N=C(N)C=CN1C2OC(COC(=O)C)C(OC(=O)C)C2(OC(=O)C)    -0.800
-6742-54-7 c1ccc(cc1)CCCCCCCCCCC     8.140
+6755-13-1 O=C(C=Cc1oc(cc1)[N+](=O)[O-])N(C)C     0.820
#6755-16-4 O=C(C=Cc1oc(cc1)[N+](=O)[O-])NCC     1.390
#6756-33-8 O=[N+]([O-])c2oc(C=Cc1ncc[nH]1)cc2     1.320
*6768-20-3 O=C(OCC)C(=Cc1ccccc1Cl)C(=O)OCC     3.150
*6768-21-4 O=C(OCC)C(=Cc1cccc(c1)Cl)C(=O)OCC     3.490
-6768-22-5 O=C(OCC)C(=Cc1ccccc1(OC))C(=O)OCC     3.290
+6768-23-6 O=C(OCC)C(=Cc1ccc(OC)cc1)C(=O)OCC     3.280
-6770-38-3 O(C)Cc1ccc(cc1)COC     1.280
+6771-54-6 O=C(OCC)C(=Cc1cccc(OC)c1)C(=O)OCC     3.180
#6777-05-5 O=C1NC(=O)CN1Cc2ccccc2     0.760
+6781-42-6 O=C(c1cccc(c1)C(=O)C)C     1.430
+6815-52-7 O=C(NC(=O)C1CCC1)CCC     0.410
+6827-40-3 O=C(OCC)C(=Cc1ccc(cc1)Cl)C(=O)OCC     3.960
#6829-82-9 O=[N+]([O-])c1ccc(cc1)NS(=O)(=O)c2ccc(N)cc2     2.140
+6842-62-2 O(c1ccc(cc1)Cl)c2cccc(c2)Cl     5.130
*6850-22-2 O=[N+]([O-])c1ccc2cn(nc2(c1))C     1.760
+6853-14-1 OC(c1ccccc1)CN(C)C     1.540
+6863-74-7 N#Cc1nc(cnc1)Cl     0.790
#6876-65-9 O=C(N(c1ccccc1)c2ccc(cc2)C)C     3.050
*6898-86-8 [O-][n+]2onc(c1ccccc1)c2C     2.170
*6898-87-9 [O-][n+]2onc(c2(c1ccccc1))C     2.160
+6905-47-1 n1cc(nc(N)c1)OC     0.730
*6915-15-7 O=C(O)CC(O)C(=O)O    -1.260
+6921-29-5 C#CCN(CC#C)CC#C     1.270
*6921-83-1 c1cc(ccc1C2=CC(=S)SS2)C     4.260
#6924-68-1 O=C(OCC)c1nccnc1     0.280
#6926-58-5 NNC(N(C)C)=S    -0.300
*6933-10-4 Nc1ccc(c(c1)C)Br     2.530
+6935-65-5 O=C(c1cccc(c1)C)N(C)C     1.600
*6936-40-9 O(c1c(c(cc(c1Cl)Cl)Cl)Cl)C     4.680
+6937-52-6 O=C(c1ccc(cc1)C)N(C(C)C)C(C)C     2.500
#6938-06-3 O=C(OCCCC)c1cnccc1     2.270
+6943-00-6 O=C2N(c1ccc(cc1)Cl)C(=O)CC2     0.960
#6947-77-9 O=C1NC(=O)C2(C(=O)N1)(CC2)    -0.530
*6954-35-4 O=[N+]([O-])c1ncn(c1S(=O)(=O)Oc2ccccc2)C     1.080
+6960-42-5 O=[N+]([O-])c2cccc1cc[nH]c12     2.630
-6961-82-6 O=S(=O)(N)c1ccccc1Cl     0.740
*6963-65-1 O=[N+]([O-])c1[nH]cnc1Br     0.850
#6963-66-2 O=[N+]([O-])c1[nH]cnc1Cl     0.780
#6966-38-7 O=S(=O)(Nc1cccc(c1)NS(=O)(=O)C)C     0.070
*6969-90-0 O=C(Oc1ccccc1)N(C)C     1.560
+6971-38-6 O=Nc1ccc(O)c(c1)C     1.710
-6972-05-0 NC(N(C)C)=S    -0.430
+6972-69-6 O=C(c1cnccc1)N(C)C    -0.480
-6975-29-7 O=C(Nc1ccc(cc1Cl)Cl)C     2.180
#6981-04-0 n1cc(c(nc1N)N)Cc2ccc(OC)c(OC)c2(OC)     1.520
*6981-18-6 n1cc(c(nc1N)N)Cc2cc(OC)c(OC)cc2C     1.230
-6987-59-3 O=C1OC4(CC1)(CCC3C5CC6(C2=CC(=O)CCC2(C)C5(CCC34(C)))(CC6))     3.150
#6988-21-2 O=C(Oc1ccccc1C2OCCO2)NC     0.670
#6996-81-2 O(CC)P(OCC)(C)=S     2.080
-7005-72-3 O(c1ccccc1)c2ccc(cc2)Cl     4.700
*7011-98-5 O=C1OC(c2ccccc12)Cc3ccccc3     3.120
*7012-37-5 c1cc(ccc1c2ccc(cc2Cl)Cl)Cl     5.620
*7057-48-9 OCC1OC(C=C1)n3cnc2c(ncnc23)N    -0.500
+7068-83-9 O=NN(C)CCCC     1.080
#7073-42-9 O=C(Nc1ccc(OC)c(c1)Cl)C     1.810
-7090-25-7 O=NN(C(=O)Oc1cccc2ccccc12)C     2.850
#7090-41-7 c1c2c(cc(c1Cl)Cl)c3cc(c(cc23)Cl)Cl     6.140
-7093-67-6 O=C(O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN    -3.310
-7101-51-1 O=C(OC)C(N)Cc1ccc(O)c(O)c1    -0.210
*7113-30-6 C1=C(C(=S)SS1)CC     2.670
-7116-95-2 c1ccc(cc1)c2ccc(cc2)C(C)C     5.510
+7145-60-0 n1nc(ccc1N(C)C)Cl     0.980
#7146-68-1 O=S(=O)(c1ccc(N)cc1)c2ccc(cc2)Cl     2.570
+7147-89-9 O=[N+]([O-])c1cc(c(cc1(O))C)Cl     2.930
#7149-79-3 O=C(Nc1ccc(c(c1)Cl)C)C     2.690
*7151-19-1 O=C(NC)c1cccn1C     0.710
#7153-23-3 n1ccnc2cc(c(cc12)C)C     2.290
#7154-31-6 O=C(Nc1ccccc1)c2ccc(cc2)C(=O)Nc3ccccc3     3.720
-7154-73-6 NCCN1CCCC1     0.080
#7159-97-9 O=C(Nc1ccc(cc1)[N+](=O)[O-])N(C)C     1.510
#7159-98-0 O=C(Nc1cccc(c1)[N+](=O)[O-])N(C)C     1.460
*7160-01-2 O=C(Nc1ccc(cc1)C)N(C)C     1.330
#7160-02-3 O=C(Nc1ccc(OC)cc1)N(C)C     0.830
#7160-22-7 O=C(Nc1ccc(c(c1)Cl)Cl)C(C)(C)C     3.880
#7195-27-9 O=S(=O)(N)c1cc(ccc1Cl)S(=O)(=O)N(C)CC2(OCCC2)(C)     1.540
-7203-91-0 O=C(O)c1ccc(N=NN(C)C)cc1     2.330
+7205-98-3 O=S(=O)(c1ccccc1)CCl     1.240
+7207-62-7 O=C(OCC2OC(N1C=C(F)C(=O)NC1(=O))CC2(OC(=O)CCCC))CCCC     2.720
-7209-38-3 NCCCN1CCN(CC1)CCCN    -1.430
-7225-96-9 O=C(Oc1cccc(OCC)c1)NC     1.750
-7227-91-0 N(=NN(C)C)c1ccccc1     2.590
-7234-31-3 OCC2OC(Oc1ccccc1C)C(O)C(O)C2(O)    -0.160
*7236-57-9 O=C1NC(C(=CN1C2OC(CO)C(O)C2)C)=S    -0.070
-7242-04-8 O=C1OCC(=C1)C6C(OC(=O)C)CC7(O)(C8CCC5CC(OC4OC(C)C(OC3OC(C)C(OC2OC(C)C(OC(=O)C)C(OC(=O)C)C2)C(OC(=O)C)C3)C(OC(=O)C)C4)CCC5(C)C8(CCC67(C)))     3.460
*7242-07-1 O=C1OCC(=C1)C6C(OC(=O)C)CC7(O)(C8CCC5CC(OC4OC(C)C(OC3OC(C)C(OC2OC(C)C(O)C(O)C2)C(O)C3)C(O)C4)CCC5(C)C8(CCC67(C)))     2.160
#7244-70-4 O=C(Oc1ccc(cc1)[N+](=O)[O-])N(C)C     1.500
+7244-78-2 O=[N+]([O-])c1ccc(OCCCC)cc1     3.500
*7247-89-4 O=NN1CCCCC1C     0.710
#7251-61-8 n1cc(nc2ccccc12)C     1.610
-7261-97-4 O=C3NC(=O)CN3(N=Cc1oc(cc1)c2ccc(cc2)[N+](=O)[O-])     1.700
-7265-01-2 OCC2OC(Oc1ccccc1(N))C(O)C(O)C2(O)    -1.230
-7287-19-6 n1c(nc(nc1NC(C)C)SC)NC(C)C     3.510
#7287-36-7 O=C(Nc1ccc(cc1)Cl)C(C)(C)CCC     3.830
-7290-99-5 O=C(c1cccc(OC)c1)N(C)C     1.000
-7291-00-1 O=C(c1ccc(OC)cc1)N(C)C     0.960
+7291-34-1 O=C(c1ccccc1(OC))N(C)C     0.710
#7292-16-2 O=P(Oc1ccc(cc1)SC)(OCCC)OCCC     3.670
#7295-76-3 n1cccc(OC)c1     0.990
#7305-03-5 O=C(Oc1ccc(cc1)Cl)N(C)C     2.270
#7305-06-8 O=C(Oc1ccccc1C)N(C)C     1.860
#7305-08-0 O=C(Oc1ccc(cc1)C)N(C)C     2.030
*7305-10-4 O=C(Oc1ccc(OC)cc1)N(C)C     1.530
*7307-04-2 O=C(C)CC(=O)C(C)(C)C     1.670
#7319-45-1 n1cc(c(nc1N)N)Cc2ccccc2     1.580
#7320-97-0 O=C(O)CC(C)CC(=O)c1ccc(cc1)c2ccccc2     3.820
#7335-35-5 O=C(NO)Nc1ccccc1     0.410
-7336-36-9 O=C1C=C3C(=CC=C1(OC))c2c(OC)c(O)c(OC)cc2CCC3(NC(=O)C)     0.480
#7359-72-0 c1cc(c(c(c1C)Cl)Cl)Cl     4.560
#7374-06-3 O=C(Oc1ccccc1[N+](=O)[O-])NC     1.020
-7376-90-1 O=C(N)C(NC(=O)C)Cc1ccccc1    -0.040
+7388-31-0 O(c1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)Cl)C     4.470
*7391-69-7 O=C1NC(=O)C(C(=O)N1)C(C)C    -0.020
+7402-22-4 O=C2N(c1ccccc1Cl)C(=O)CC2     0.560
#7403-41-0 O=C(NCC)c1ccc(OC)cc1     1.140
*7409-30-5 O=[N+]([O-])c1ccc(cc1)CN     1.060
+7411-23-6 n1[nH]c(nc1Br)Br     2.240
+7411-79-2 O=S(=O)(Nc1cnc(nc1C)C)c2ccc(N)cc2     0.590
+7413-36-7 O=[N+]([O-])c1ccc(cc1)C(O)CNC(C)C     1.280
+7420-37-3 Oc1cccc(C=NNC(N)=S)c1     1.610
#7423-55-4 O=C(O)CCN1C(=O)C=CC1(=O)     0.040
#7424-54-6 O=C(CC(=O)CC)CC     1.120
+7433-42-3 O=C(N)N(O)CC    -0.100
-7433-43-4 O=C(N)N(O)C    -0.460
*7443-52-9 OC1CCCCC1(C)     1.830
-7463-28-7 O=C(Nc1ccc(cc1)N(C)C)C     1.000
+7463-31-2 O=C(Nc1cccc(c1)C(=O)C)C     1.060
+7463-35-6 O=C(Nc1cccc(c1C)Cl)C     1.820
+7464-68-8 O=[N+]([O-])c1ncn(c1C)C    -0.110
+7466-48-0 O=C(C=Cc1cccc(c1)[N+](=O)[O-])C     1.880
*7466-54-8 O=C(NN)c1ccccc1(OC)     0.250
#7474-95-5 O=C(Nc1cccc(c1)N(C)C)C     1.290
-7481-88-1 O=C1N=C(N)C=CN1C2OC(C=C2)CO    -1.550
+7481-89-2 O=C1N=C(N)C=CN1C2OC(CO)CC2    -1.300
+7487-94-7 Cl[Hg]Cl    -0.220
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#7495-11-6 O=C(Nc1ccc(cc1)Br)Cc2ccccc2     3.700
#7520-68-5 n1cc(c(nc1N)N)Cc2cc(c(c(c2)Cl)Cl)Cl     3.640
-7547-18-4 O=C(O[Sn](c1ccccc1)(c2ccccc2)c3ccccc3)COc4ccccc4Cl     2.670
-7547-20-8 O=C(O[Sn](c1ccccc1)(c2ccccc2)c3ccccc3)COc4ccc(cc4Cl)Cl     3.400
-7556-99-2 n1cnc2cc(ccc2(c1))Cl     1.740
*7559-36-6 O=[N+]([O-])C=Cc1ccc(cc1)C     2.660
*7560-83-0 N(C)(C1CCCCC1)C2CCCCC2     3.710
*7561-67-3 O=C3c1ccccc1C(=O)C3(c2ccc(cc2)CC)     3.920
+7576-65-0 O=C1c4ccccc4(C(=O)C1c2nc3ccccc3(cc2(O)))     5.000
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-7598-61-0 O=P(OCC)(OCC)CC(OCC)OCC     0.690
-7612-96-6 C(=Nc2ccc(N=Nc1ccccc1)cc2)=S     5.550
-7658-80-2 O=C(NN)c1ccccc1C     0.220
#7681-15-4 O=C(OCCC)c1cnccc1     1.940
*7681-76-7 O=C(OCc1ncc(n1C)[N+](=O)[O-])N    -0.380
#7682-32-8 FC(F)(F)c2nc1c(cc(c(c1Br)Br)Br)[nH]2     4.080
*7682-34-0 n1c([nH]c2c1c(c(c(c2Cl)Cl)Cl)Cl)Cl     4.530
*7682-38-4 n1c([nH]c(c1Cl)Cl)Cl     1.850
*7692-57-1 n1c2ccc(cc2([nH]c1SC))Cl     3.220
*7695-63-8 OC(COc1ccccc1)CNC(C)C     1.720
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+7700-17-6 O=C(OC(c1ccccc1)C)C=C(OP(=O)(OC)OC)C     3.300
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#7729-78-4 O=C1NC(NC(=O)C1(C)C)=S     0.500
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*7752-27-4 O=C(Nc1ccccc1S(=O)(=O)N)C(CC)CC     1.620
*7756-44-7 O=S(=O)(Nc1nc(nc(OC)c1)CC)c2ccc(N)cc2     1.000
*7761-45-7 n1c(nc(c(c1N)c2ccc(c(c2)Cl)Cl)C)N     2.820
#7764-50-3 O=C1CC(C(=C)C)CCC1C     2.850
*7778-06-5 O=P1(N(C)C)(N(C)CCN1(C))     0.020
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#7786-34-7 O=C(OC)C=C(OP(=O)(OC)OC)C     0.130
+7787-20-4 O=C2C1(C)(CCC(C1)C2(C)C)     3.520
-8003-22-3 O=C1c4ccccc4(C(=O)C1c2nc3ccccc3(cc2))     4.100
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#10051-63-5 O=C(Oc1cccc(c1)C(=O)CC)NC     1.490
#10057-27-9 O=C(C(F)(F)F)C(F)(F)F     1.460
#10061-01-5 C(=CCl)CCl     2.050
*10061-64-0 O=C(N)C(NC(=O)C)CS    -0.290
#10075-50-0 c1cc2cc(ccc2([nH]1))Br     3.000
*10078-46-3 O=C(C=CN1CC=CC1)c2cc(OC)c(OC)c(OC)c2     1.770
#10113-28-7 O=P(Oc1ccccc1)(OC)OC     1.220
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-10176-63-3 N#Cc2cc(c1ccccc1)c(nc2Cl)C     3.240
#10206-21-0 N#CCC(=O)NC2C(=O)N1C(C(=O)O)=C(COC(=O)C)CSC12    -0.450
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#10222-01-2 N#CC(C(=O)N)(Br)Br     0.820
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*10249-33-9 O=C(C=CC)Nc1ccc(c(c1)Cl)Cl     3.630
*10264-18-3 O=C(Nc1ccccc1)CCCC     2.610
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#10269-25-7 c1ccc(cc1)C2=C(C(=S)SS2)C     3.950
#10286-75-6 O=C(Nc1ccc(c(c1)Cl)Cl)c2ccccc2     4.420
*10290-38-7 O=C(Nc1cc(cc(c1)Cl)Cl)N(C)C     3.070
-10311-84-9 O=C1c2ccccc2(C(=O)N1C(CCl)SP(OCC)(OCC)=S)     4.690
*10315-98-7 O1CCN(CC1)CC(C)C     1.170
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-10319-35-4 C(=Nc1ccc(cc1)C=Cc2ccccc2)=S     5.850
+10338-69-9 c1ccc(cc1)C2=CCNCC2     1.990
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#10342-85-5 O=C(c1ccc(cc1)N2CCCCC2)C     3.130
+10345-79-6 O=C(c1ccccc1Cl)N(CC)CC     2.100
-10346-41-5 O=C(N)C(NC(=O)C)Cc2c[nH]c1ccccc12     0.420
#10349-09-4 n1onc(c1c2ccccc2)C     2.590
#10349-14-1 n1onc(c1N)c2ccccc2     1.810
-10350-68-2 n1oc(nc1c2ncccc2)C     0.790
#10352-44-0 O=C(Nc1ccc(cc1)SC)C     2.030
+10354-48-0 O=C(NCc1ccccc1)c2occc2     1.810
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#10363-40-3 O=P(Oc1ccc(cc1Cl)Cl)(OC)NC     2.410
*10369-88-7 O=C(OCCN(CC)CC)C=Cc1ccccc1     3.610
#10379-14-3 O=C1N(c3ccc(cc3(C(=NC1)C2=CCCCC2))Cl)C     3.200
#10390-44-0 O=C(O)C3=C(COC(=O)C)CSC2N3(C(=O)C2(NC(=O)COc1ccccc1))     0.260
-10394-96-4 N#CC(C#N)=C(c1ccccc1)c2ccccc2     3.550
+10397-59-8 O=C(N(C)C)COc1ccccc1     0.800
+10443-70-6 O=C(OCC)CCCOc1ccc(cc1C)Cl     4.260
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*10502-44-0 O=C(O)C(O)c1ccc(OC)cc1     0.630
*10507-52-5 O=C(OCc1ccccc1)N(C)C     2.160
+10518-85-1 O=C(NC)c1ccc(cc1)S(=O)(=O)N    -0.310
#10533-83-2 O=C(c1ccccc1)N(C)S(=O)(=O)c2ccc(cc2)C     2.950
#10542-87-7 O=C(C=Cc1ccccc1(OC))C     2.420
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-10548-10-4 O=S(CSP(OCC)(OCC)=S)C(C)(C)C     2.210
#10552-94-0 O=NN1CC=CC1     0.260
+10605-21-7 O=C(OC)Nc1nc2ccccc2([nH]1)     1.520
*11039-70-6 OC1(C)(CCC(C(=C)C)C1(C))     2.870
-11141-17-6 O=C(OC1CC(OC(=O)C)C3(C(=O)OC)(COC2C(O)C(C)(C4C(O)(OCC14(C23))C(=O)OC)C78(OC8(C)(C6CC7(OC5OC=CC56(O))))))C(=CC)C     1.090
+12192-57-3 OCC1OC(C(O)C(O)C1(O))S[Au]    -2.500
*12771-68-5 OC(c1cncnc1)(c2ccc(OC)cc2)C3CC3     1.910
#13004-52-9 Oc1ccc(cc1)C(c2ccc(O)cc2)c3nccs3     2.960
-13010-47-4 O=NN(C(=O)NC1CCCCC1)CCCl     2.830
#13017-11-3 O=C(OC2CC1=CC(OC1(=O))CC4(OC4(C3OC(=O)C(=C)C23))(C))C(=C)C     0.690
-13021-15-3 c1c(cc(c(c1C)N(C)C)C)C     4.410
#13029-08-8 c1ccc(c(c1)c2ccccc2Cl)Cl     4.970
#13031-39-5 O=C(Oc1cccc(c1)Cl)C     2.320
*13031-43-1 O=C(Oc1ccc(cc1)C(=O)C)C     1.290
-13042-33-6 O=C(O)CNC(=O)CCC(C)C1CCC2C3CC(O)C4CC(O)CCC4(C)(C3(CCC12(C)))     2.150
*13050-41-4 O=C(NN)NCC    -1.620
#13050-47-0 O=C(NN)c1cccc(c1)C     0.740
#13053-81-1 O=C(Nc1cccs1)C     1.100
-13053-88-8 O=C(Nc1ncccn1)C    -0.750
#13067-93-1 N#Cc2ccc(OP(OCC)(c1ccccc1)=S)cc2     4.290
+13070-01-4 N1C(CCCC1)=S     0.130
-13071-79-9 O(CC)P(OCC)(=S)SCSC(C)(C)C     4.480
+13074-09-4 O=[N+]([O-])c1ccc(OP(OC)(OC)=S)cc1CC     3.740
+13074-11-8 O=[N+]([O-])c1ccc(OP(=O)(OC)OC)cc1C(C)C     2.570
-13080-90-5 OC2CC1C=CC2(C1)     0.990
#13087-49-5 O=C1NC(=O)N(C=2NC(=O)N(C1=2)C)C    -1.330
-13089-48-0 O=C1N=C(C=CN1C2OC(CO)C(O)C2(O))NC(=O)c3ccccc3     0.300
+13114-87-9 O=C(N)Nc1cccc(c1)C(F)(F)F     2.310
-13116-53-5 C(C(CCl)(Cl)Cl)Cl     2.720
*13129-23-2 O=C(OC)c1cocc1     1.280
#13132-25-7 Oc1ccc(cc1)[Si](C)(C)C     3.840
*13136-29-3 O=C(c1ccccc1)N(NC(Nc2ccccc2)=S)C     2.470
#13140-73-3 O=C(Nc1cccc(c1)Br)Cc2ccccc2     3.770
*13140-76-6 O=C(Nc1cccc(c1)[N+](=O)[O-])Cc2ccccc2     2.930
#13140-77-7 O=C(Nc1ccc(cc1)[N+](=O)[O-])Cc2ccccc2     3.180
*13140-86-8 O=C(Nc1ccccc1)NC2CC2     1.650
-13140-89-1 O=C(Nc1ccccc1)NC2CCCC2     2.650
+13156-74-6 O=C(C=Cc1ccccc1)N(C)C     1.730
-13156-75-7 O=C(c1occc1)N(C)C     0.410
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*13194-48-4 O=P(OCC)(SCCC)SCCC     3.590
-13205-48-6 O=C(O)c1ccc(cc1)SC     2.740
-13206-67-2 O=NN(C(=O)Nc1ccccc1)CCCl     2.490
*13207-50-6 c1ccc(cc1)NNC(NC)=S     1.170
+13207-66-4 Oc1ccc(N)c2cccnc12    -0.110
#13214-66-9 NCCCCc1ccccc1     2.400
#13229-35-1 O=S(=O)(N(c1ccccc1)C)C     1.020
+13256-06-9 O=NN(CCCCC)CCCCC     3.860
-13258-63-4 n1ccc(cc1)CCN    -0.010
-13276-17-0 O=C(C=C)NCCN1CCOCC1    -0.550
+13278-36-9 O=C(O)c2ccccc2(Nc1cccc(c1)Cl)     5.430
#13290-48-7 O=C(c1cccc(c1)C)N2CCCCC2     2.600
#13311-84-7 O=C(Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-])C(C)C     3.350
*13314-63-1 c1ccc(cc1)C2=CCN(CC)CC2     3.180
*13351-73-0 n1nn(c2ccccc12)C     1.130
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+13360-45-7 O=C(Nc1ccc(c(c1)Cl)Br)N(OC)C     3.090
#13373-32-5 O=[N+]([O-])c1nc([nH]c1)C(C)C     0.900
+13389-42-9 C(=CCCCCC)C     4.510
+13410-84-9 O=C2NC(=S)SC2(=Cc1oc(cc1)[N+](=O)[O-])     0.740
-13411-16-0 O=[N+]([O-])c2oc(C=Cc1nc(ccc1)CO)cc2     1.370
+13414-55-6 O=[N+]([O-])c2cccc1c2(OC(C)(C)C1)     3.330
-13425-98-4 O=S(=O)(OCCCNCCCOS(=O)(=O)C)C    -1.710
+13438-65-8 O=C(N)c1cccnc1(N)     0.880
+13441-66-2 O=C(NC(C1OC(C(O)C(O)C1(O))SC)C(C)Cl)C2N(CC)CC(CCC)C2     2.510
-13450-66-3 n1cccc(c1)CCN2CCCCC2     1.660
#13460-15-6 O=S2(=O)(NC(=Nc1ccc(cc12)Br)C)     1.370
#13460-16-7 O=S2(=O)(NC(=Nc1ccc(cc12)Cl)C(C)(C)C)     2.400
#13460-17-8 O=S2(=O)(NC(=Nc1cc(ccc12)Cl)C3CC3)     1.980
-13466-78-9 C1=C(C)CC2C(C1)C2(C)(C)     4.380
-13476-55-6 O=C(OCCCCCC)c1ccc(N)cc1     3.960
#13481-25-9 N#Cc1nccnc1(C#N)     0.380
*13491-47-9 O=C1N=C(C=CN1C2OC(CO)C(O)C2(O))NC(=O)C    -1.350
*13509-38-1 O=C(Nc1ccccc1)SC     2.400
#13523-86-9 OC(COc1cccc2[nH]ccc12)CNC(C)C     1.750
#13538-14-2 O=[N+]([O-])c1ccc(OP(=O)(OCC)C(C)(C)C)cc1     2.400
+13538-26-6 O=C(Oc1cc(cc(c1)Cl)Cl)NC     3.030
#13538-27-7 O=C(Oc1ccccc1Br)NC     1.770
-13538-28-8 O=C(Oc1ccccc1I)NC     1.940
*13538-50-6 O=C(Oc1ccc(cc1)Br)NC     2.170
+13538-51-7 O=C(Oc1ccc(cc1)I)NC     2.460
#13538-54-0 O=C(Oc1ccc(OCC)cc1)NC     1.630
+13538-60-8 O=C(Oc1cccc(c1)Br)NC     2.250
-13540-50-6 c1ccc(cc1)Cc2cc(ccc2C)C     5.650
-13551-86-5 O=[N+]([O-])c1nccn1CC(O)CCl     0.150
+13551-87-6 O=[N+]([O-])c1nccn1CC(O)COC    -0.370
-13551-89-8 O=[N+]([O-])c1nccn1CC(O)CF    -0.520
-13551-91-2 O=[N+]([O-])c1nccn1CC(O)C    -0.160
-13551-92-3 O=[N+]([O-])c1nccn1CC(O)CO    -0.960
#13552-46-0 O=C(c1ccc(cc1)C)CCN2CCCCC2     3.550
+13575-92-3 OC2c1ccccc1CCC2(N)     0.840
+13584-27-5 O=C(N)C1=C(OCCS1)C    -0.220
-13593-03-8 n1cc(nc2ccccc12)OP(OCC)(OCC)=S     4.440
#13603-07-1 O=NN1CCCC(C)C1     0.990
*13609-67-1 O=C(OC3(C(=O)CO)(CCC2C4CCC1=CC(=O)CCC1(C)C4(C(O)CC23(C))))CCC     3.180
+13641-62-8 OCC=CC#CC#Cc1ccccc1     2.480
#13655-52-2 OC(COc1ccccc1CC=C)CNC(C)C     3.100
*13671-00-6 O=C(OC)c1c(F)cccc1(F)     1.960
-13674-84-5 O=P(OC(C)CCl)(OC(C)CCl)OC(C)CCl     2.590
+13674-87-8 O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl     3.650
#13678-98-3 C(C#Cc1ccccc1)#CC=CC     4.760
+13684-56-5 O=C(Oc1cccc(c1)NC(=O)OCC)Nc2ccccc2     3.390
+13684-63-4 O=C(Oc1cccc(c1)NC(=O)OC)Nc2cccc(c2)C     3.590
*13707-23-8 O=C(c1ccc(cc1)C)N2CCCCC2     2.800
*13708-12-8 n1ccnc2c1cccc2C     2.040
+13725-30-9 O=C(OC)Nc1ccccc1[N+](=O)[O-]     2.100
#13780-91-1 O=C(Nc1ccc(O)c(c1)C(C)C)C     1.710
-13781-53-8 N#CCc1ccsc1     1.260
-13781-66-3 O=C(N)Cc1ccsc1     0.310
*13797-63-2 FC(F)(F)c1nc2ncccc2([nH]1)     1.380
*13815-60-6 O=C(c1ccccc1)N(N=CC)c2ccccc2     2.760
*13838-16-9 FC(F)OC(F)(F)C(F)Cl     2.100
*13858-89-4 n1c(oc2ccccc12)N(C)C     2.100
+13871-68-6 O=C(Oc1ccc(N)cc1)C     0.450
-13907-57-8 O=NN(C(=O)NC1CCC(NC(=O)N(N=O)CCCl)CC1)CCCl     2.740
+13907-78-3 O=NN(C(=O)Nc1ccc(cc1)Cl)CCCl     3.160
+13908-92-4 O=NN(C(=O)NCCCl)CCF     0.960
+13908-98-0 O=NN(C(=O)NC1CCC(NC(=O)N(N=O)CCF)CC1)CCF     1.340
+13909-02-9 O=NN(C(=O)NC1C(=O)NC(=O)CC1)CCCl     0.370
-13909-03-0 O=NN(C(=O)NC1CCCC1)CCCl     2.200
+13909-09-6 O=NN(C(=O)NC1CCC(C)CC1)CCCl     3.300
+13909-11-0 O=NN(C(=O)NC1CCCCC1Cl)CCCl     2.730
+13909-13-2 O=NN(C(=O)NC2CC1CCC2(C1))CCCl     2.980
+13909-14-3 O=NN(C(=O)NC1CCCCCCCCCCC1)CCCl     5.640
+13909-21-2 O=NN(C(=O)Nc1cccc(OC)c1)CCCl     2.660
-13909-63-2 O=C(Nc1ccccc1)NS(=O)(=O)c2ccc(cc2)C     3.110
-13909-64-3 O=C(NCCCC)NS(=O)(=O)c1ccc(cc1)Cl     2.810
*13909-69-8 O=C(NC)NS(=O)(=O)c1ccc(cc1)C     0.950
#13909-73-4 O=C(c1ccc(OC)c(OC)c1(OC))C     1.630
-13925-00-3 n1ccnc(c1)CC     0.690
#13925-06-9 n1ccnc(c1C)CC(C)C     1.960
+13932-40-6 n1cc(c(nc1N)N)Cc2ccc3OCOc3(c2)     1.510
*13935-94-9 O=C3c1ccccc1C(=O)C3(c2cccc(c2)C(C)C)     4.430
*13935-95-0 O=C3c1ccccc1C(=O)C3(c2cccc(c2)C(C)(C)C)     4.880
#13935-96-1 O=C3c1ccccc1C(=O)C3(c2ccc(cc2)C(C)(C)C)     4.880
-13936-01-1 O=C3c1ccccc1C(=O)C3(c2cc(cc(c2)C(C)(C)C)C(C)(C)C)     6.860
+13941-09-8 O=C(Oc1cccc(c1)I)NC     2.520
*13961-64-3 O=C2N=C(c1ccccc1)c3cc(ccc3(N2))C     2.320
*13993-02-7 O=C(Nc1ccccc1C)CN2CCCCC2     2.260
*14001-64-0 n1c(cc(nc1SC)C)C     1.860
#14005-50-6 n2c(nc(c1ccccc1)c3ccccc23)N     2.950
-14008-60-7 O=C(N)c1cccc(c1(O))C     2.120
+14039-10-2 O=NN(C(=O)NC23(CC1CC(CC(C1)C2)C3))CCCl     3.560
*14061-27-9 O=C(Oc1cccc(c1)C(F)(F)F)NC     2.370
-14062-34-1 O=C(NN)c1cccc(N)c1    -0.860
-14062-61-4 OCC2OC(Oc1cccc(OC)c1)C(O)C(O)C2(O)    -0.520
*14062-78-3 O=C(c1ccc(cc1)C)N(C)C     1.720
*14073-97-3 O=C1CC(C)CCC1C(C)C     3.050
+14080-23-0 N#Cc1ncccn1    -0.310
+14080-32-1 O=[N+]([O-])c1cncnc1    -0.050
*14085-33-7 C12(=C(CCC1)SSC2=S)     2.530
#14088-71-2 OC(c1ccc(cc1)Cl)(c2ccc(cc2)Cl)C3CC3     5.500
*14090-88-1 O=C(CC(=O)CCC)CCC     2.230
*14098-20-5 NC3C2c1ccccc1C3(CC2)     2.110
-14098-24-9 O1c2ccccc2(OCCOCCOCCOCCOCC1)     0.580
+14098-44-3 O1c2ccccc2(OCCOCCOCCOCC1)     0.910
*14174-09-5 O1c3ccccc3(OCCOCCOCCOc2ccccc2(OCCOCCOCC1))     2.110
#14187-32-7 O1c3ccccc3(OCCOCCOc2ccccc2(OCCOCC1))     2.200
*14214-32-5 O=C(Nc2ccc(Oc1ccc(OC)cc1)cc2)N(C)C     2.540
+14243-64-2 c1ccc(cc1)P(c2ccccc2)(c3ccccc3)=[Au]Cl     2.500
*14255-72-2 O=S(=O)(c1ccc(OP(OCC)(OCC)=S)cc1)C     2.560
*14293-44-8 O=C(Nc1c(cccc1C)C)c2cc(c(cc2(O))Cl)S(=O)(=O)N     2.190
-14294-09-8 NC(N1CCCCC1)=S     0.730
*14300-33-5 OC(C1CC1)C2CC2     1.070
#14308-65-7 O=C(C=Cc1oc(cc1)[N+](=O)[O-])NC     0.980
+14309-40-1 O=C(OCCCCCCC)c1ccc(N)cc1     4.500
+14309-41-2 O=C(OCCCCCCCC)c1ccc(N)cc1     5.020
#14315-11-8 c1cc(c2ccsc2(c1))C     3.570
+14315-15-2 c2cc1ccsc1c(c2)C     3.850
+14321-27-8 c1ccc(cc1)CNCC     1.820
*14339-54-9 O=C(NN)c1ccnc(c1)CCC     0.630
#14342-36-0 NC3CC2c1ccccc1C3(CC2)     2.310
*14377-19-6 O=C(O)Cc1ccc(cc1)CCCC     3.250
#14377-21-0 O=C(O)Cc1ccc(cc1)CCCCC     3.750
+14377-22-1 O=C(O)Cc1ccc(cc1)CCCCCC     4.250
*14387-10-1 O=C(O)Cc1ccc(cc1)CC     2.250
*14417-01-7 O=S(=O)(c1ccccc1)N(C)C     1.350
-14433-36-4 O=C(NC(CO)C(O)c1ccc(cc1)C(=O)C)C(Cl)Cl     0.570
*14440-78-9 OC2C1CCC(C1)C2(O)     0.440
-14488-51-8 CC[Sn]CC    -1.400
+14496-34-5 o1cccc1CN(C)C     1.190
-14508-49-7 n1ccnc(c1)Cl     0.700
*14521-96-1 Oc6ccc5c2c6(OC3C1(OC)(C=CC4(CC1C(O)(C)CCC)(C(N(C)CCC234)C5)))     2.790
*14529-53-4 n1ccccc1OCC     1.810
+14548-30-2 O=C(c1ccncc1)c2ccc(cc2)C     2.510
+14548-46-0 O=C(c1ccncc1)c2ccccc2     1.980
-14548-47-1 O=C(c1ccncc1)c2ccc(OC)cc2     1.940
-14556-46-8 OC(COc1cc(ccc1Cl)C)CNC(C)(C)C     2.970
#14559-54-7 O=S2(=O)(NC(=Nc1cc(ccc12)Cl)C)     1.210
*14559-55-8 O=S2(=O)(NC(=Nc1cc(ccc12)Cl)CC)     1.610
#14598-72-2 O=C(OC)CS(=O)(=O)c1ccc(cc1[N+](=O)[O-])Cl     1.300
-14659-10-0 c1ccc(cc1)CC2=CC(=S)SS2     3.430
-14667-55-1 n1cc(nc(c1C)C)C     0.950
*14676-37-0 O=C(Nc1ccccc1(OC))C(Cl)Cl     2.410
*14680-18-3 O=C(NCc1ccccc1(O))c2ccccc2     2.550
+14698-29-4 O=C(O)C1=CN(c2cc3OCOc3(cc2(C1(=O))))CC     0.940
-14757-80-3 O=C(c1cocc1)N(C)C     0.240
#14769-09-6 O=C(OC)CS(=O)(=O)c1ccc(cc1)[N+](=O)[O-]     0.780
#14769-73-4 N2=C1N(CCS1)CC2c3ccccc3     1.840
#14773-50-3 n1cccc(OCC)c1     1.440
-14803-72-6 O=C(OC)Nc1ccc(OC)cc1     1.730
-14803-73-7 O=C(OC)Nc1ccccc1(OC)     1.840
-14804-32-1 O(c1ccccc1CC)C     3.180
-14805-91-5 O=C(c1ncccc1)N(C)C    -0.450
+14816-18-3 N#CC(=NOP(OCC)(OCC)=S)c1ccccc1     4.390
+14838-15-4 OC(c1ccccc1)C(N)C     0.750
#14884-01-6 n1cc(OC)c[nH]1     0.370
*14884-03-8 n1cc(OC(C)C)c[nH]1     1.130
#14885-29-1 O=[N+]([O-])c1cnc(n1C)C(C)C     1.360
+14896-01-6 O=C(OCC5C=2C(=O)C(Nc1ccccc1)=C(C(=O)C=2N4CC3NC3C45(OC))C)N     1.300
#14901-07-6 O=C(C=CC1=C(C)CCCC1(C)C)C     3.840
#14908-48-6 O=C(c1ccc(OC)cc1)N(N)C     1.000
*14908-49-7 O=C(c1ccc(cc1)[N+](=O)[O-])N(N)C     0.750
#14920-81-1 O=C(OC)c1c(cccc1C)C     2.550
*14920-87-7 O=C(OC)c1c(cccc1Cl)Cl     2.790
+14930-96-2 O=C2OC34(C(=O)NC(Cc1ccccc1)C4(C(C(=C)C(O)C3(C=CCC(C)CCCC(O)C=C2))C))     3.370
+14938-35-3 Oc1ccc(cc1)CCCCC     4.060
#14946-02-2 n1c(nc(nc1C(Cl)(Cl)Cl)SC)N     3.120
*14949-00-9 O=S(=O)(N)c1nnc(N)s1    -0.900
#14983-92-7 O=C(OC)Nc1ccccc1C     1.690
#14984-65-7 O=P(OCC)(N1CC1(C)C)N2CC2(C)C     1.020
*14985-34-3 O=C1C=CN(C(=O)N1Cc2ccccc2)C3OC(CO)C(O)C3(O)     0.330
#15006-14-1 O=C2N3c1ccccc1C46(CCN5CC7CCOC(C2)C(C34)C7(CC56))     1.620
+15009-91-3 O=[N+]([O-])c1ncccc1     0.480
#15011-28-6 Oc2ccc(c1c2(nccc1C))C     2.710
*15018-66-3 n1cnc2ccccc2(c1N)     1.280
*15045-43-9 O1C(C)(C)CCC1(C)C     2.060
-15062-75-6 O=C2Oc1c(cc(cc1S2)C)C     3.250
+15104-03-7 O=NN1CCC(C)CC1     1.050
+15104-61-7 C(C(Cl)Cl)(C(Cl)Cl)Cl     3.230
-15210-60-3 NC12(CC3(C)(CC(C)(C1)CC(C)(C2)C3))     4.010
*15233-37-1 N=1C(=NC(N(C=1N)c2ccc(cc2)C)(C)C)N     0.850
-15258-73-8 OCc1c(cccc1Cl)Cl     2.020
*15267-77-3 O=C(O)COc1ccc(c(c1)C)S(=O)(=O)C     0.540
*15299-99-7 O=C(N(CC)CC)C(Oc1cccc2ccccc12)C     3.360
*15301-48-1 N#CC(c1ccccc1)(c2ccccc2)CCN5CCC(N4C(=O)N(C(=O)CC)c3ccccc34)CC5     4.800
+15307-71-8 O=C(O)Cc2ccccc2(Nc1c(ccc(c1Cl)C)Cl)     4.930
#15307-86-5 O=C(O)Cc2ccccc2(Nc1c(cccc1Cl)Cl)     4.510
*15327-44-3 N(c1cccc(c1Cl)Cl)=C2NCCN2     1.940
*15327-50-1 N(c1cc(ccc1Cl)Br)=C2NCCN2     2.050
-15379-32-5 O=C1NC(=O)C(C(=O)N1)(CC)C(C)(C)C     1.380
*15386-80-8 N#CCC(=O)Nc1ccc(c(c1)Cl)Cl     2.720
-15386-99-9 O=C2N(c1cccc(c1)Cl)C(=O)CC2     0.980
*15402-79-6 O(c1cc(OC)c(c(OC)c1)CC(N)C)C     1.570
*15402-81-0 O(c1cccc(c1(OC))CC(N)C)C     1.490
#15414-78-5 O=C2NC(=O)CN2(c1ccccc1)     0.830
*15422-25-0 O=C(NC)COc1ccccc1     1.020
#15432-98-1 O=C3c1ccccc1C(=O)C3(c2cccc(c2)C)     3.460
#15446-25-0 O=C(OC)CS(=O)(=O)c1ccc(cc1)Cl     1.310
#15457-05-3 O=[N+]([O-])c2ccc(Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F)cc2     3.650
-15468-86-7 n1c(nc(nc1NCC=C)Cl)NCC=C     2.750
*15482-11-8 O=C(Oc1ccccc1CCC)NC     2.400
+15529-90-5 CCP(CC)(CC)=[Au]Cl     0.750
*15545-48-9 O=C(Nc1ccc(c(c1)Cl)C)N(C)C     2.410
-15582-85-1 O=C(N)CCCc1ncccc1    -0.010
+15583-16-1 n1ccccc1CCCN     0.490
-15676-16-1 O=C(NCC1N(CC)CCC1)c2cc(ccc2(OC))S(=O)(=O)N     0.570
+15686-71-2 O=C(O)C3=C(C)CSC2N3(C(=O)C2(NC(=O)C(N)c1ccccc1))    -0.580
+15687-27-1 O=C(O)C(c1ccc(cc1)CC(C)C)C     3.970
+15707-23-0 n1ccnc(c1C)CC     1.070
-15707-24-1 n1ccnc(c1CC)CC     1.510
-15725-14-1 O=C(C(=Cc1ccccc1Cl)C(=O)C)C     2.190
-15725-15-2 O=C(C(=Cc1cccc(c1)Cl)C(=O)C)C     2.260
-15725-16-3 O=C(C(=Cc1ccccc1(OC))C(=O)C)C     1.730
+15725-17-4 O=C(C(=Cc1ccc(OC)cc1)C(=O)C)C     1.730
+15725-18-5 O=C(C(=Cc1ccc(OC)cc1(OC))C(=O)C)C     1.880
*15725-21-0 O=C(OCC)C(=Cc1cccc(F)c1)C(=O)C     2.460
#15725-22-1 O=C(OCC)C(=Cc1ccccc1Cl)C(=O)C     2.840
*15725-23-2 O=C(OCC)C(=Cc1cccc(c1)Cl)C(=O)C     2.970
*15725-24-3 O=C(OCC)C(=Cc1ccccc1(OC))C(=O)C     2.390
*15725-25-4 O=C(OCC)C(=Cc1cccc(OC)c1)C(=O)C     2.340
#15725-26-5 O=C(OCC)C(=Cc1ccc(OC)cc1)C(=O)C     2.460
#15725-27-6 O=C(OCC)C(=Cc1cccc(OCC)c1)C(=O)C     2.710
*15725-28-7 O=C(OCC)C(=Cc1cccc(OCCC)c1)C(=O)C     3.340
#15725-29-8 O=C(OCC)C(=Cc1ccc(cc1Cl)Cl)C(=O)C     3.670
-15725-30-1 O=C(OCC)C(=Cc1c(cccc1Cl)Cl)C(=O)C     2.860
#15725-31-2 O=C(OCC)C(=Cc1ccc(c(c1)Cl)Cl)C(=O)C     3.920
#15725-32-3 O=C(OCC)C(=Cc1ccc(OC)cc1(OC))C(=O)C     2.410
-15725-33-4 O=C(OCC)C(=Cc1cccc(c1)C)C(=O)OCC     3.550
+15725-37-8 O=C(OCC)C(=Cc1cccc(OCC)c1)C(=O)OCC     3.390
-15725-38-9 O=C(OCC)C(=Cc1cccc(OCCC)c1)C(=O)OCC     4.000
+15725-39-0 O=C(OCC)C(=Cc1cccc(OCCCC)c1)C(=O)OCC     4.030
*15753-84-1 O=C(C=Cc1cccc(c1)C)C     2.680
-15795-19-4 O=C(C(=Cc1ccc(cc1)Br)C(=O)C)C     2.750
*15798-77-3 O=C1Oc3c(C=C1)ccc2oc(cc23)C     2.550
*15804-61-2 N#CC(=Cc1ccccc1)C(=O)Nc2ccccc2     3.410
+15804-68-9 O=C(N)C(=Cc1cccc(OC)c1)C(=O)N     0.010
-15806-38-9 O=C(Oc1ccccc1)CC(C)C     3.180
-15818-09-4 O=C(C(=Cc1ccc(cc1)C)C(=O)C)C     2.140
-15818-10-7 O=C(C(=Cc1cccc(OC)c1)C(=O)C)C     1.790
-15818-13-0 O=C(OCC)C(=Cc1ccc(OC)c(OC)c1)C(=O)OCC     2.890
-15851-93-1 O=[N+]([O-])C=Cc1cc(ccc1Cl)[N+](=O)[O-]     2.230
-15851-94-2 O=C(C(=Cc1ccc(F)cc1)C(=O)C)C     1.650
*15861-24-2 N#Cc1ccc2[nH]ccc2(c1)     2.380
#15861-36-6 N#Cc1ccc2cc[nH]c2(c1)     2.380
*15862-07-4 c1ccc(cc1)c2cc(c(cc2Cl)Cl)Cl     5.810
*15879-93-3 OCC(O)C2OC1OC(OC1C2(O))C(Cl)(Cl)Cl     1.020
+15888-02-5 O=C(N)C(=Cc1cccc(c1)C)C(=O)N     0.400
+15893-46-6 O=C(N)C(NC(=O)C(N)Cc1ccccc1)Cc2ccccc2     1.130
#15907-82-1 O=C(Nc1ccc(c(c1)Cl)Cl)C2CCCC2     4.470
*15907-85-4 O=C(Nc1ccc(c(c1)Cl)Cl)C2CCCCC2     4.720
-15913-35-6 O=C2C(=Cc1oc(cc1)[N+](=O)[O-])SC(N2C)=S     1.060
*15940-62-2 O=C(NN)Nc1cccc(c1)C     0.680
*15940-63-3 O=C(NN)Nc1ccccc1C     0.360
-15948-56-8 O=C(N)C(=Cc1cccc(F)c1)C(=O)N     0.100
#15950-66-0 Oc1ccc(c(c1Cl)Cl)Cl     3.800
#15959-53-2 O=S(=O)(N)Nc1ccccc1     0.400
-15962-47-7 O=C(N)C(NC(=O)C)C    -1.520
#15968-05-5 c2cc(c(c1c(cccc1Cl)Cl)c(c2)Cl)Cl     5.940
#15972-60-8 O=C(N(c1c(cccc1CC)CC)COC)CCl     3.520
-15981-93-8 O=C1N=C(C=CN1C2OC(COC(=O)C)C(OC(=O)C)C2(OC(=O)C))NC(=O)C    -0.160
*15986-80-8 n1ccnc(c1C)CCC     1.570
*15987-00-5 n1ccnc(c1C)CCCC     2.100
-16018-79-4 O=C(NC(=N)N)Nc1cccc(c1)[N+](=O)[O-]     1.280
*16051-77-7 O=[N+]([O-])OC1COC2C(O)COC12    -0.280
#16053-34-2 O=C(Nc1cccc(OCC)c1)Cc2ccccc2     3.230
+16063-69-7 n1c(cc(cc1Cl)Cl)Cl     2.680
*16063-70-0 n1cc(cc(c1Cl)Cl)Cl     3.110
#16096-32-5 c2cc1[nH]ccc1c(c2)C     2.540
#16110-09-1 n1cc(ccc1Cl)Cl     2.400
+16110-51-3 O=C(O)C=3Oc4cccc(OCC(O)COc2cccc1OC(=CC(=O)c12)C(=O)O)c4(C(=O)C=3)     1.920
*16135-31-2 O=CNc1ccc(cc1)[N+](=O)[O-]     1.430
#16136-52-0 N#Cc1cccc2[nH]ccc12     2.460
-16141-40-5 O=C2N(c1cccc(OC)c1)C(=O)CC2     0.180
*16143-84-3 O=C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C     3.720
#16166-22-6 O=C(Nc1ncncc1)C     0.030
-16219-75-3 C(=C1CC2C=CC1C2)C     3.820
-16268-75-0 n1c(nc(nc1N(C)C)N(CC)CC)N(C)C     3.450
-16271-10-6 O=P(OCC)(N)SCC     0.150
#16271-16-2 O=P(OC)(NCCC)SC     0.650
-16310-37-5 O=S(=O)(c1nc2ccccc2(nc1))C     0.790
-16339-04-1 O=NN(CC)C(C)C     0.900
-16339-07-4 O=NN1CCN(C)CC1     0.200
+16339-18-7 N#CCN(N=O)CC#N     0.040
#16347-95-8 n1cnc2ccccc2(c1OC)     1.970
-16350-99-5 O=CN(c1ccccc1)Cc2ccccc2     2.620
#16375-90-9 O=C(Nc1ccc(O)c(c1)C)C     0.790
+16395-58-7 O=C(N)C1N(C(=O)C)CCC1    -1.340
+16409-45-3 O=C(OC1CC(C)CCC1C(C)C)C     4.000
*16463-74-4 O=C(OC3(C(=O)CO)(CCC2C4CCC1=CC(=O)CCC1(C)C4(C(O)CC23(C))))C     2.300
+16479-50-8 O=C1OCC(=C1)C5CCC6(O)(C7CCC4CC(OC3OC(C)C(OC2OC(C)C(O)C(O)C2)C(O)C3)CCC4(C)C7(CCC56(C)))     2.150
-16524-22-4 O=C(O)c2ccccc2(Nc1cccc(c1)C)     4.880
+16533-50-9 Oc1cccc(OCCC)c1     2.590
+16563-41-0 O=C(O)CCOc1cccc2ccccc12     3.000
+16563-45-4 O=C(O)CCCOc1cccc2ccccc12     3.500
#16566-20-4 n1ccnc2c1cccc2(N)     1.290
*16583-98-5 O=C(O)C(n1nc2ccccc2(n1))(C)C     0.640
#16584-02-4 n1nn(c2ccccc12)CCC     2.130
*16584-05-7 n1nn(c2ccccc12)CC     1.580
#16590-41-3 O=C1CCC5(O)(C4N(CCC25(c3c(OC12)c(O)ccc3C4))CC6CC6)     1.920
*16605-91-7 c1ccc(cc1)c2cccc(c2Cl)Cl     5.020
*16606-02-3 c1cc(ccc1c2cc(ccc2Cl)Cl)Cl     5.690
*16620-75-0 N=C(c1ccc(cc1)C)c2ccc(cc2)C     3.710
-16637-13-1 O=C(Nc1c(cccc1C(C)C)C(C)C)C     2.410
*16664-12-3 O=C(OC)Nc1ccccc1(F)     1.660
+16665-89-7 O=C(Nc1c(cccc1CC)CC)C     1.850
-16672-87-0 O=P(O)(O)CCCl    -0.220
+16681-63-3 O=[N+]([O-])c1nc(n(c1)C)Br     0.330
#16697-83-9 O=C(N(C)S(=O)(=O)c1ccc(cc1)C)C     1.730
+16744-99-3 O=C(OC)Nc1ccc(F)cc1     1.950
-16752-77-5 O=C(ON=C(C)SC)NC     0.600
+16758-34-2 OCC1OC(C(O)C(O)C1(O))Sc2ccccc2    -0.560
#16766-29-3 O(c1cc(c(c(c1(OC))Cl)Cl)Cl)C     4.010
#16803-92-2 O=S(=O)(Nc1ccc(cc1)Cl)c2ccc(N)cc2     2.710
#16803-95-5 O=S(=O)(Nc1ccc(cc1)C)c2ccc(N)cc2     2.110
#16803-96-6 O=S(=O)(Nc1ccccc1C)c2ccc(N)cc2     2.030
*16805-99-5 O=S(=O)(Nc1ncc(cc1)Br)c2ccc(N)cc2     2.300
*16822-80-3 N(c1cc(ccc1C)Br)=C2NCCN2     1.940
#16822-82-5 N(c1cc(ccc1Cl)C)=C2NCCN2     1.830
*16822-85-8 N(c1cc(ccc1C)Cl)=C2NCCN2     1.830
#16822-94-9 N(c1cccc(c1C)Br)=C2NCCN2     1.940
#16822-97-2 N(c1cccc(c1Cl)C)=C2NCCN2     1.830
-16825-54-0 Oc1ccc(c(O)c1)CCCCCCCCCCCCCCC     8.290
*16839-97-7 O(c1cccs1)C     2.130
*16859-59-9 O=C1OC(O)c2ccccc12     0.570
*16867-29-1 O=C1C(=C(N=C2C=CC=CN12)C)C     1.000
*16867-53-1 O=C(OCC)C2=CN=C1C=CC=C(N1C2(=O))C     0.960
#16891-79-5 O=S(=O)(N)c1ccc(cc1)NC     0.080
*16926-87-7 O=C(OCC(O)COc1ccccc1)C(=C)C     2.270
*16927-82-5 O=C(C=Cc1ccccc1C)C     2.600
*16935-34-5 O=C1NC(=O)C(N1)C(C)C    -0.360
+16956-42-6 O=C(NN)NCc1ccccc1    -0.220
#16993-45-6 O=S(=O)(N)c1ccc(cc1)S(=O)(=O)N    -0.960
+17004-62-5 O=C(O)CCCCCCC=CCCCCCCC     6.580
-17012-22-5 O=C(OC)c1ccc(cc1)NC(=O)C     1.790
+17013-41-1 O=C1NC(=O)C(C(=O)N1)(CCCC)CCCC     2.700
#17057-68-0 O=C(NC(C(O)C)C1OC(C(O)C(O)C1(O))SC)C2N(CC)CC(CCCC)C2     1.760
-17066-68-1 O=C1OC2C(C1(=C))C(O)CC(C)C3CCC(=O)C23(C)     0.230
*17075-29-5 O=C(NNC(=O)C)Nc1ccc(cc1)C     0.670
*17075-30-8 O=C(NNC(=O)C)Nc1ccc(OC)cc1     0.110
*17075-31-9 O=C(NNC(=O)C)Nc1ccc(cc1)Cl     1.120
#17078-72-7 O=S(=O)(c1ccc(OC)cc1)c2ccc(N)cc2     1.960
+17109-49-8 O=P(OCC)(Sc1ccccc1)Sc2ccccc2     3.480
+17112-82-2 C(=NCc2cccc1ccccc12)=S     4.420
+17174-98-0 N#Cc1ccccc1(C(=O)N)     0.000
-17180-93-7 n1cnc(cc1)Cl     0.470
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+17199-55-2 OC(CC)C(c1ccccc1)(c2ccccc2)CC(N(C)C)C     4.270
*17220-38-1 n1onc(N)c1N    -0.490
*17249-80-8 c1cscc1Cl     2.550
+17258-31-0 n1nc(ccc1)N(C)C     0.290
+17258-38-7 n1ncc(cc1)N(C)C    -0.090
#17260-71-8 O=S(=O)(N)c1cccc(c1)Cl     1.290
+17278-57-8 O=C(NC(CO)C(O)c1ccc(cc1)[N+](=O)[O-])CCl     0.590
*17306-43-3 O=[N+]([O-])c1nccn1C2OC(CO)C(O)C2(O)    -1.150
-17331-11-2 O=C1N=C(N=CN(C)C)C=CN1C2OC(CO)C(O)C2    -1.540
*17348-59-3 O(C(C)C)C(C)(C)C     2.140
#17357-04-9 O=C(NCN1CCOCC1)c2ccccc2(O)     1.270
+17371-30-1 O=C(NC(CO)C(O)c1ccc(cc1)[N+](=O)[O-])C(Br)Br     1.360
#17372-79-1 n1nc2ccccc2(cc1N)     1.000
#17394-14-8 O=C(O)C3c1ccccc1Sc2ccccc23     2.570
+17404-90-9 n1nc(cc2ccccc12)Cl     1.570
#17413-90-0 O=C(O)C(Oc1ccc(cc1)Cl)(C)CC     2.900
#17422-33-2 c1cc2ccc(cc2([nH]1))Cl     3.250
*17422-56-9 O=C(OCC)C(=Cc1ccccc1[N+](=O)[O-])C(=O)OCC     2.540
+17433-31-7 O=C(NNC(=O)C)c1ncccc1    -0.570
*17433-92-0 O=C(NN)Nc1cccc(c1)[N+](=O)[O-]    -0.130
*17433-93-1 O=C(NN)Nc1ccc(cc1)[N+](=O)[O-]    -0.180
#17433-94-2 O=C(NN)Nc1ccccc1[N+](=O)[O-]    -0.470
+17455-13-9 O1CCOCCOCCOCCOCCOCC1    -0.680
+17455-25-3 O1c3ccccc3(OCCOCCOCCOCCOc2ccccc2(OCCOCCOCCOCC1))     1.800
-17562-53-7 N#Cc2ccc3NC(=O)CN=C(c1ccccc1)c3(c2)     1.820
+17570-26-2 O=C(O)C=Cc1cccc(OC)c1     2.370
-17575-20-1 O=C1OCC(=C1)C7CCC8(O)(C9CCC6CC(OC5OC(C)C(OC4OC(C)C(OC3OC(C)C(OC2OC(CO)C(O)C(O)C2(O))C(OC(=O)C)C3)C(O)C4)C(O)C5)CCC6(C)C9(CCC78(C)))     1.230
+17575-22-3 O=C1OCC(=C1)C7CCC8(O)(C9CCC6CC(OC5OC(C)C(OC4OC(C)C(OC3OC(C)C(OC2OC(CO)C(O)C(O)C2(O))C(OC(=O)C)C3)C(O)C4)C(O)C5)CCC6(C)C9(CC(O)C78(C)))     0.070
#17576-53-3 O=[N+]([O-])c1cnc2ccccc2(c1)     1.970
*17584-90-6 O=C1c2ccccc2(OC(=C1C)C)     2.310
+17598-02-6 O(c1ccc2C=CC(Oc2(c1))(C)C)C     3.350
-17606-31-4 O=S(=O)(c1ccccc1)SCC(N(C)C)CSS(=O)(=O)c2ccccc2     3.360
#17629-01-5 n2cnc(c1ccccc1)c3ccccc23     2.710
-17629-04-8 O=C3N=C(c1ccccc1)c2ccccc2N3C     1.790
#17629-09-3 n2c(nc(c1ccccc1)c3ccccc23)OC     3.500
*17647-69-7 n1onc(c1C)CC     1.180
*17647-70-0 n1onc(c1N)C     0.090
*17650-76-9 O=[N+]([O-])c1ccc(OP(=O)(OC)OC)c(c1)Cl     1.830
-17659-57-3 O=[N+]([O-])c1cccc(c1)c2nc3c(ncnc3([nH]2))N     1.930
-17671-76-0 O=C(OCCC)NC     0.950
-17696-95-6 O=C(NN)NC    -2.200
*17700-09-3 O=[N+]([O-])c1ccc(c(c1Cl)Cl)Cl     3.610
-17700-54-8 O=C(Nc1c(cccc1Cl)Cl)C     1.320
#17711-74-9 O=[N+]([O-])c1cccc(c1)N2C(=NC(=NC2(C)C)N)N     0.060
-17720-22-8 n1cnc2[nH]c(nc2(c1N))c3ccccc3     2.310
-17721-95-8 O=NN1C(C)CCCC1C     1.360
+17751-47-2 n1cccc(c1)CN2CCOCC2     0.040
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*17781-16-7 O=C1c2cccc(O)c2(OC1(C)C)     1.870
#17795-32-3 O=P(Oc1ccc(OC)cc1)(OC)NC     1.060
-17804-35-2 O=C(OC)Nc2nc1ccccc1n2(C(=O)NCCCC)     2.120
#17812-07-6 O=C(O)C=CC(=O)c1ccccc1     1.530
-17849-38-6 OCc1ccccc1Cl     1.770
+17870-85-8 O=C(O)c2ccc(cc2(Nc1cccc(c1)Cl))Cl     5.000
#17883-59-9 O=C(NN)C(C)(C)C    -0.350
*17902-23-7 O=C1NC(=O)N(C=C1(F))C2OCCC2    -0.270
*17942-66-4 O=C(O)C4=C(COC(=O)C)CSC3N4(C(=O)C3(NC(=O)Cc2cc1ccccc1s2))     1.680
-17945-79-8 OCCCCc1ncccc1     0.860
#18031-40-8 O=CC1=CCC(C(=C)C)CC1     3.130
+18035-92-2 O=C(OC2N=C(c1ccccc1)c3cc(ccc3(NC2(=O)))Cl)c4cc(OC)c(OC)c(OC)c4     3.750
-18046-21-4 O=C(O)Cc2c(nc(c1ccccc1)s2)c3ccc(cc3)Cl     5.190
-18048-95-8 O=C(NC(CO)C(O)c1ccc(cc1)[N+](=O)[O-])C(C)C     0.790
-18063-03-1 O=C(N)c1c(F)cccc1(F)     0.250
*18109-43-8 O=C(Nc1cccc(c1)Cl)Cc2ccccc2     3.610
-18109-55-2 O=C(N(c1c(cccc1C)C)CCCN(CC)CC)Cc2ccccc2     4.940
*18138-04-0 n1cc(nc(c1CC)CC)C     1.950
#18143-31-2 CCC[Si](C)C     3.220
+18181-70-9 O(c1cc(c(cc1Cl)I)Cl)P(OC)(OC)=S     5.510
*18181-80-1 O=C(OC(C)C)C(O)(c1ccc(cc1)Br)c2ccc(cc2)Br     5.400
#18259-05-7 c1ccc(cc1)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl     6.750
*18315-50-9 O=C(Oc1ccc(c(c1)Cl)Cl)NC     2.800
*18315-52-1 N#Cc1ccc(OC(=O)NC)cc1     0.950
*18315-62-3 O=C(Oc1cc(ccc1Cl)Cl)NC     2.440
-18323-44-9 O=C(NC(C1OC(C(O)C(O)C1(O))SC)C(C)Cl)C2N(C)CC(CCC)C2     2.160
-18356-28-0 O=C2N1C(=O)CCC1CC2    -1.110
#18362-64-6 O=C(CC(=O)C(C)C)C(C)C     2.220
+18377-52-1 O=C1N(C(=O)CC1)c2ccccc2[N+](=O)[O-]     0.360
#18381-45-8 N#CCCC(OCC)OCC     0.750
-18404-43-8 O=C1OCC(=C1)C4CCC5(O)(C6CCC3CC(OC2OC(C)C(O)C(O)C2)CCC3(C)C6(CCC45(C)))     2.510
#18438-38-5 n1ccccc1SC     1.710
+18453-07-1 n1ccsc1CCN     0.160
+18467-77-1 O=C(O)C23(OC1COC(OC1C3(OC(O2)(C)C))(C)C)     1.350
#18489-25-3 n1n[nH]c(n1)Cc2ccccc2     1.360
+18495-00-6 O=C(N1CCOCC1)COc2ccccc2     0.740
+18542-37-5 O=C2OCC3(C=C)(CC(O)C1C(=C)C(=O)OC1C3(C2(=C)))     0.310
+18584-93-5 O=C(OC)Nc1cccc(c1)C(F)(F)F     2.740
#18588-57-3 n1c(nc(c(c1N)c2ccc(c(c2)Cl)Cl)CC)N     3.030
#18597-53-0 O=C2C=C(NN2(c1nc(cc(n1)C)C))C     0.720
#18597-55-2 O=C1C=C(NN1c2nc(nc(OC)c2)C)C     0.720
*18597-57-4 O=C1C=C(NN1c2nc(nc(c2)C)C)C     0.890
-18648-91-4 c1ccc(cc1)C2=C(C)SSC2=S     3.170
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-18659-33-1 O=C(Oc1cc(cc(c1)C(C)(C)C)C)NC     3.350
#18690-91-0 O=C2c4ccccc4(C(=O)C(=C2(Nc1ccccc1))S(=O)(=O)c3ccccc3)     3.380
-18691-97-9 O=C(NC)N(c2nc1ccccc1s2)C     2.640
#18694-40-1 n1c(OC)cc(nc1n2nc(cc2(OC))C)C     1.260
*18694-41-2 n1cnc(cc1)n2nc(cc2(OC))C     0.500
+18694-42-3 n1cnc(cc1OC)n2nc(cc2(OC))C     1.530
+18694-43-4 n1c(nc(cc1C)C)n2nc(cc2(OC))C     0.730
#18697-50-2 O=C1C=C(N(N1)c2nc(cc(n2)C)C)C     1.290
-18697-64-8 O=C1C=C(N(N1)c2ncncc2)C     1.400
*18698-96-9 O=C(O)Cc1ccccc1I     2.330
#18705-01-6 O=C(Nc1ccccc1)COc2ccccc2     2.730
-18705-45-8 C(=Nc1ccc(cc1)c2ccc(N=C=S)cc2)=S     5.500
#18708-70-8 O=[N+]([O-])c1c(cc(cc1Cl)Cl)Cl     3.690
*18740-23-3 n1cnc(c2c1ccs2)N3CCOCC3     1.650
#18774-47-5 N#Cc1c(N)sc2ccccc12     2.170
#18818-44-5 O=S2(=O)(NC(=Nc1ccccc12)c3ccccc3)     1.780
#18826-96-5 O=C1C(=NN=C(N1(N))SC)C    -0.160
-18826-97-6 O=C1C(=NN=C(OC)N1(N))C(C)C    -0.060
-18832-83-2 OC(C)C[Hg]Br     0.020
+18839-88-8 O=C(N)CCC(NC(=O)C)C(=O)N    -2.050
-18854-01-8 n1oc(cc1OP(OCC)(OCC)=S)c2ccccc2     3.730
-18859-21-7 O=C(N(c1ccccc1)C)COc2ccccc2     2.250
*18874-52-7 O=[N+]([O-])c1[nH]c(nc1Br)C     1.140
-18881-04-4 OC1C=C(C)C2CC1C2(C)(C)     3.160
#18883-05-1 c1ccc2c(c1)C3CCC2C(NC)C3     2.640
-18883-66-4 O=NN(C(=O)NC1C(O)OC(CO)C(O)C1(O))C    -1.070
-18925-69-4 O=C(N(C)C)Cc1ccccc1     1.480
#18936-17-9 N#CC(C)CC     1.050
+18960-16-2 O=C(NC(C)C)c1cnccc1     0.590
*18979-50-5 Oc1ccc(OCCC)cc1     2.330
-18979-53-8 Oc1ccc(OCCCCC)cc1     3.500
+18979-73-2 Oc1cccc(OCCCCC)c1     3.630
*18984-21-9 O=[N+]([O-])C=Cc1ccc(cc1Cl)Cl     3.260
+18997-88-1 OCC1OC(OCC)C(O)C(O)C1(O)    -2.280
+19044-88-3 O=[N+]([O-])c1cc(cc(c1N(CCC)CCC)[N+](=O)[O-])S(=O)(=O)N     3.730
*19055-50-6 O=C1c3ccccc3(C(=O)C1c2cc(OC)cc(OC)c2)     2.860
#19055-70-0 O=C1c3ccccc3(C(=O)C1c2cccc(c2)C(F)(F)F)     3.780
-19064-18-7 Fc1cccc(F)c1CO     1.120
#19064-65-4 n1nc(OC)ccc1     0.080
#19064-69-8 n1nc(N)c2ccccc2(c1)     0.820
*19096-41-4 O=C(NC(C1OC(C(O)C(O)C1(O))SC)C(C)Cl)C2NCC(CCCCC)C2     2.740
#19111-80-9 [O-][N+]#Cc1c(cc(cc1C)Br)C     3.630
-19130-96-2 OCC1NCC(O)C(O)C1(O)    -1.800
+19183-14-3 O=[N+]([O-])c1nc[nH]c1[N+](=O)[O-]     0.650
#19183-15-4 O=[N+]([O-])c1ncn(c1[N+](=O)[O-])C     0.410
*19183-16-5 O=[N+]([O-])c1nc([nH]c1[N+](=O)[O-])C     0.770
*19183-17-6 O=[N+]([O-])c1nc(n(c1[N+](=O)[O-])C)C     0.490
-19184-65-7 OCC(CO)(CO)CBr    -0.700
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-19213-65-1 O=C1NN=C(C(=O)N1)CC     0.220
-19216-39-8 O=C(Nc1c(cccc1C)C)C(N(C)C)C     1.530
-19218-88-3 O=C(O)c2ccc(cc2(Nc1ccccc1))Cl     4.250
-19230-45-6 O=C(Nc1cccc(c1)I)C     2.640
+19271-90-0 O=C(O)COc1ccccc1C(C)(C)C     3.330
-19340-77-3 O=C(NCc1ccccc1)CO     0.550
+19343-24-9 OC(COCc1ccccc1)CNC(C)C     1.620
#19353-97-0 O=C(NN)c1ccnc(OC)c1    -0.100
*19353-98-1 O=C(NN)c1ccnc(c1)N(CC)CC     1.120
-19365-01-6 O=C1C(O)=CC=CN1C    -0.400
+19387-91-8 O=[N+]([O-])c1cnc(n1CCS(=O)(=O)CC)C    -0.350
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+19387-94-1 O=[N+]([O-])c1cnc(n1CCS(=O)(=O)C)C    -0.820
-19388-12-6 n1c(nc(nc1N)c2ccc(cc2)C)N     1.920
+19390-40-0 O=[N+]([O-])c1cnc(n1CCS(=O)(=O)C(C)C)C     0.130
#19398-61-9 c1cc(c(cc1Cl)C)Cl     3.970
-19411-71-3 O=C(C(=Cc1ccccc1C)C(=O)C)C     1.980
-19411-75-7 O=C(C(=Cc1ccc(cc1)Cl)C(=O)C)C     2.320
*19411-80-4 O=C(OCC)C(=Cc1ccc(cc1)Cl)C(=O)C     3.040
+19411-83-7 O=C(N)C(=Cc1ccccc1)C(=O)N    -0.130
#19432-68-9 O=C(OC)Cc1cccs1     1.510
+19438-10-9 O=C(OC)c1cccc(O)c1     1.890
#19477-31-7 O=S2(=O)(NC=Nc1cc(ccc12)Cl)     1.010
#19485-85-9 c1ccc2c(c1)CCC(NC)C2     2.380
-19495-05-7 C(=NCc1ccc2ccccc2(c1))=S     4.420
#19541-20-9 O=C(OCC)n2c(nc1ccccc12)c3ncsc3     2.510
#19590-04-6 O=P(Oc1ccc(cc1)C(C)(C)C)(OC)NC     2.710
*19590-05-7 O=P(Oc1cccc(c1)C(C)(C)C)(OC)NC     2.650
*19591-17-4 O=C(Nc1ccccc1I)C     1.620
*19607-41-1 O=C(OCC)C(C(=O)OCC)=C1SCCS1     2.450
#19608-64-1 O=P(Oc1ccccc1Cl)(OC)NC     1.610
-19666-30-9 O=C1OC(=NN1c2cc(OC(C)C)c(cc2Cl)Cl)C(C)(C)C     4.800
*19670-19-0 O=P(Oc1ccc(cc1)Cl)(OC)NC     1.850
+19701-84-9 O=C(NC(C(=O)NC)C(C)C)C    -0.350
#19723-86-5 O=C(OC)C(C(=O)OC)=C1SCCS1     1.510
*19727-83-4 O=[N+]([O-])c1ccc2c(c1)NCC2     1.920
-19730-12-2 n1cccc(c1)CNC(C)C     0.820
-19730-13-3 n1cccc(c1)CNCCC     0.900
-19730-15-5 n1cccc(c1)CCNCC     0.540
*19745-07-4 n1cc(ncc1Cl)Cl     1.580
#19768-02-6 n1onc(c1c2ccccc2)c3ccccc3     3.830
#19776-98-8 n1c(oc2ccccc12)NC     1.820
+19789-60-7 O=C(N)C(NC(=O)C)CCCCN    -2.820
-19797-08-1 O=C1N(CC)CCCCC1     0.650
-19829-29-9 C1=CC(C=CN1)=S     0.200
*19837-74-2 O=S(=O)(Nc1ccc(OC)cc1)c2ccc(N)cc2     1.510
*19837-84-4 O=S(=O)(Nc1ccccc1(OC))c2ccc(N)cc2     1.560
#19837-85-5 O=S(=O)(Nc1ccccc1Cl)c2ccc(N)cc2     2.000
*19837-88-8 O=[N+]([O-])c2ccccc2(NS(=O)(=O)c1ccc(N)cc1)     2.110
+19847-12-2 N#Cc1nccnc1    -0.010
-19852-25-6 O=C1C=C(Oc2cccc(O)c12)c3ccc(O)c(O)c3     3.310
+19860-27-6 O=C2NC(c1ccccc1)C(=O)C2     0.480
+19865-55-5 [O-][N+](=Cc1ccc(cc1)C)c2ccccc2     2.410
-19918-36-6 FC(F)(F)c1nc2cnccc2([nH]1)     0.940
-19934-51-1 O=C(NC(CO)C(O)c1ccc(cc1)[N+](=O)[O-])C(Cl)(Cl)Cl     1.970
#19937-59-8 O=C(Nc1ccc(OC)c(c1)Cl)N(C)C     1.640
#19961-27-4 N(CC)C(C)C     0.930
-19982-08-2 NC13(CC2CC(C)(C1)CC(C)(C2)C3)     3.280
#20020-02-4 c1ccc2c(c1)c(c(c(c2Cl)Cl)Cl)Cl     5.750
*20037-50-7 O=C(NS(=O)(=O)c1ccc(N)cc1)c2cc(ccc2C)C     2.190
*20046-63-3 O=S2(=O)(NC(=Nc1ccc(cc12)C(F)(F)F)C)     1.510
-20056-71-7 Oc1ccccc1CCCCCCCCCCC     7.170
-20056-72-8 Oc1cccc(c1)CCCCCCCCCCC     6.980
+20056-73-9 Oc1ccc(cc1)CCCCCCCCCCC     7.180
+20057-31-2 C=C(c1ccccc1)CC(Cl)(Cl)Cl     4.560
*20071-53-8 O=C1OC3C(C1(=C))C(OC(=O)C(=CC)C)CC(=C)C4C(O)C2OC2(C)C34(O)     1.690
*20149-84-2 O=C(Nc1ccc(c(c1)Cl)Cl)CCl     3.290
-20173-04-0 n1cccc(c1)CNC     0.390
+20173-12-0 n1cccc(c1)CNCCCC     1.340
+20173-18-6 n1cccc(c1)CN(C(C)C)C(C)C     2.270
+20173-26-6 n1cccc(c1)CCN(C)C     0.820
-20173-28-8 n1cccc(c1)CCN2CCCC2     1.340
+20173-34-6 n1cccc(c1)CCN(CC)CC     1.230
#20193-21-9 N(CCC)CCCC     2.120
-20225-24-5 O=C(O)C(CC)CCC     2.230
-20240-99-7 N(=NN(C)C)c1ccccc1(OC)     2.340
-20241-00-3 N(=NN(C)C)c1ccccc1Cl     3.030
+20241-03-6 N(=NN(C)C)c1cccc(c1)C     2.850
+20241-05-8 N(=NN(C)C)c1cccc(c1)Cl     3.440
+20241-06-9 O=[N+]([O-])c1cccc(N=NN(C)C)c1     2.750
-20241-07-0 O=C(O)c1cccc(N=NN(C)C)c1     2.030
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#20252-43-1 O=C(OCC=CC#CC#Cc1ccccc1)C     3.880
-20274-94-6 OCC2OC(Oc1ccc(cc1)C)C(O)C(O)C2(O)    -0.160
+20282-30-8 c1ccc(cc1)c2cccc(c2)C(C)C     5.330
*20285-70-5 n1cc(c(nc1N)N)Cc2ccc(OC)cc2     1.340
*20285-74-9 n1cc(c(nc1N)N)Cc2cc(OC)c(OC)c(c2)Cl     1.920
+20292-08-4 O=C(OCC(CC)CCCC)CCCCCCCCCCC     8.030
+20300-02-1 NC(c1cccs1)=S     1.340
#20308-67-2 O=C(c1ccccc1(OCC))N2CCCCC2     2.600
#20330-45-4 O=C(Nc1ccc(cc1)C(C)(C)C)C     3.050
#20330-99-8 O=C(Nc1ccc(cc1)CCC)C     2.750
*20344-69-8 n1cc(c(nc1N)N)Cc2cc(OC)cc(OC)c2     1.570
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-20417-83-8 O=C(ON=C(C)C([N+](=O)[O-])(C)C)NC     0.660
*20434-64-4 O=S2(=O)(NC(=Nc1ccccc12)C3CCCC3)     1.830
*20434-66-6 O=S2(=O)(NC(=Nc1ccccc12)Cc3ccccc3)     1.890
#20451-62-1 O=C(OCC)C(=Cc1ccc(OC)c(OC)c1)C(=O)C     2.020
-20501-52-4 O=C1OC2C(C1(=C))C(OC(=O)C(=CC)C)CC(O)(CCl)C3C(OC(=O)C)C=C(C)C23(O)     1.420
*20511-04-0 O=C(C=Cc1ccc(cc1)Br)C     3.030
#20587-61-5 O=C(OCCOCCO)c1ccccc1     1.160
#20605-19-0 O=C(NN)NCCCC    -0.600
*20634-92-8 N(CC)(CCC)CCC     2.680
+20651-71-2 O=C(O)c1ccc(cc1)CCCC     3.970
#20668-13-7 O=C(OC)Nc1ccccc1Cl     2.160
#20682-52-4 O=CN(c1c(cccc1C)C)CCN(CC)CC     3.210
*20725-03-5 O=C2c3ccc(O)cc3(OC(c1ccc(O)c(O)c1)C2(O))     0.870
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#20766-31-8 O=C(C=Cc1cccc(OC)c1)C     2.270
+20766-36-3 O=C(C=Cc1cccc(c1)Cl)C     2.810
+20766-37-4 O=C(C=Cc1ccccc1Cl)C     2.850
-20772-21-8 OCC2OC(Oc1cc(cc(c1)C)C)C(O)C(O)C2(O)     0.260
#20772-23-0 OCC2OC(Oc1cc(ccc1C(C)C)C)C(O)C(O)C2(O)     1.070
-20772-25-2 FC(F)(F)c2cccc(OC1OC(CO)C(O)C(O)C1(O))c2     0.490
#20782-57-4 O=C(Nc1ccc(OC)c(c1)Cl)NC     1.760
-20818-25-1 OCC2OC(Oc1ccc(N)cc1)C(O)C(O)C2(O)    -2.670
-20829-53-2 O=C1NC(C(=O)NC1Cc2ccc(O)cc2)Cc4c[nH]c3ccccc34     1.050
+20830-75-5 O=C1OCC(=C1)C6CCC7(O)(C8CCC5CC(OC4OC(C)C(OC3OC(C)C(OC2OC(C)C(O)C(O)C2)C(O)C3)C(O)C4)CCC5(C)C8(CC(O)C67(C)))     1.260
-20830-81-3 O=C1c5cccc(OC)c5(C(=O)c2c(O)c4c(c(O)c12)CC(O)(C(=O)C)CC4(OC3OC(C)C(O)C(N)C3))     1.830
-20838-34-0 OCC2OC(Oc1cccc(c1)CC)C(O)C(O)C2(O)     0.310
-20838-36-2 OCC2OC(Oc1cccc(c1)C(C)(C)C)C(O)C(O)C2(O)     1.010
*20838-40-8 OCC2OC(Oc1ccc(cc1)I)C(O)C(O)C2(O)     0.750
-20838-44-2 O=[N+]([O-])c2cccc(OC1OC(CO)C(O)C(O)C1(O))c2    -0.510
#20863-54-1 o1ccc(c1CN(C)C)C     1.630
+20893-30-5 N#CCc1cccs1     1.260
-20917-49-1 O=NN1CCCCCCC1     1.480
-20917-50-4 O=NN1CCCCCCCC1     2.040
*20940-43-6 O=C(Nc1ccc(cc1)Br)N(C)C     2.190
#20980-22-7 n1cccnc1N2CCNCC2     0.490
*20991-71-3 O=C1OCC(=C1)C6CCC7(O)(C8CCC5CC(OC4OC(C)C(OC3OC(C)C(OC2OC(C)C(O)C(O)C2)C(O)C3)C(O)C4)CCC5(C)C8(CC(OC(=O)C)C67(C)))     2.290
+21003-78-1 O=C(O)c2ccccc2(Nc1cccc(O)c1)     3.490
+21085-18-7 O=C1C(=NN=C(N1(N))SC)CCC(C)C     1.850
-21085-19-8 O=C1C(=NN=C(N1(N))SC)C2CCCCC2     2.140
-21085-20-1 O=C1C(=NN=C(N1(N))SC)CCCCCC     2.680
*21085-65-4 O=C(NC(C(O)C)C1OC(C(O)C(O)C1(O))SCC)C2N(CC)CC(CCC)C2     1.910
+21087-57-0 O=C1C(=NN=C(NC)N1(N))C(C)C     0.300
*21087-58-1 O=C1C(=NN=C(N1(N))SC)C2OCCCC2     0.380
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-21087-60-5 O=C1C(=NN=C(N1(N))SC)CCC     0.930
-21087-61-6 O=C1C(=NN=C(N1(N))SC)C(C)C     1.010
-21087-62-7 O=C1C(=NN=C(N1(N))SC)CC(C)C     1.390
+21087-63-8 O=C1C(=NN=C(N1(N))SC)c2ccccc2     1.660
+21087-64-9 O=C1C(=NN=C(N1(N))SC)C(C)(C)C     1.700
#21117-51-1 O=[N+]([O-])OCCn1c(ncc1[N+](=O)[O-])C     0.810
-21117-52-2 O=[N+]([O-])c1nc(n(c1Br)C)C     0.440
-21149-88-2 O=C1NC(=O)C(C(=O)N1)(CC=C(C)C)CC     1.730
#21154-18-7 n1c2ccccc2(ccc1N(C)C)     2.810
-21156-62-7 O=C(OC)C(NC(=O)C)Cc1ccccc1     0.920
*21203-68-9 O=[N+]([O-])c1cnc(cc1)C     0.990
*21227-47-4 n1c(nc(nc1C)C(Cl)(Cl)Cl)N     1.770
-21236-52-2 O=C(Nc1c(cccc1C)C)CCN(CC)CC     2.210
-21236-53-3 O=C(Nc1c(cccc1C)C)CCCN(CC)CC     2.060
+21236-54-4 O=C(Nc1c(cccc1C)C)CN(C)C     0.940
+21238-30-2 O=CCC3CC(C(=O)C=CC=CCC(OC(=O)CC(OC(=O)C)C(OC)C3(OC2OC(C)C(OC1OC(C)C(OC(=O)CC(C)C)C(O)(C)C1)C(N(C)C)C2(O)))C)C     3.520
-21244-66-6 O=C(N)c1[nH]cnc1(N=NN(CCO)CCO)    -1.090
#21253-58-7 Oc1c(OC)cc(cc1(OC))Cc2cnc(nc2(N))N     0.370
*21256-18-8 O=C(O)CCc1nc(c(o1)c2ccccc2)c3ccccc3     4.190
-21270-93-9 O=C(NC1CC(C)(C)N(=O)C(C)(C)C1)CCC     1.350
-21306-55-8 N=C(N)NC(=N)NCCCCC    -1.020
*21316-30-3 N=1C(=NC(N(C=1N)c2ccc(OC)cc2)(C)C)N     0.400
#21327-86-6 O=C(O)c1c(cccc1Cl)C     2.310
+21352-09-0 O=C(Nc1c(cccc1Cl)C)C     1.220
#21352-21-6 O=C(Nc1nccnc1)C    -0.030
#21392-61-0 c1ccc(cc1)[Hg]C     1.860
+21402-86-8 O=C(NCC)c1occc1     0.610
#21413-25-2 O=C2NC(=O)C(c1ccccc1)(N2S(=O)(=O)c3ccccc3)CC     2.440
-21413-28-5 O=C3NC(=O)C(c1ccccc1)(c2ccccc2)N3S(=O)(=O)c4ccccc4     4.040
-21413-53-6 O=C3NC(=O)C(c1ccccc1)(c2ccccc2)N3S(=O)(=O)c4ccc(cc4)[N+](=O)[O-]     4.040
+21431-58-3 O=[N+]([O-])c1c(nc(n1C)C)Br     0.870
*21507-14-2 Oc1ccc2c(c1)CCC3C2C(OC)CC4(C)(C(O)CCC34)     2.720
+21561-99-9 O=NN(C(=O)Nc1ccccc1)C     1.720
#21564-17-0 N#CSCSc2nc1ccccc1s2     3.300
-21577-72-0 N1C(CCCCCCC1)=S     1.440
+21593-23-7 O=C(O)C3=C(COC(=O)C)CSC2N3(C(=O)C2(NC(=O)CSc1ccncc1))    -1.150
*21609-90-5 O(c1cc(c(cc1Cl)Br)Cl)P(OC)(c2ccccc2)=S     6.310
+21704-31-4 Oc1cccc(c1(O))CCCCCCCCCCC     6.300
+21724-58-3 O=C(NC(=N)N)Nc1ccc(c(c1)Cl)Cl     2.390
+21725-46-2 N#CC(Nc1nc(nc(n1)Cl)NCC)(C)C     2.220
#21738-42-1 O=[N+]([O-])c1cc2NC(CNC(C)C)CCc2(cc1CO)     2.240
+21787-89-3 O=[N+]([O-])c1nccn1CC(O)COCC=C     0.400
-21787-91-7 O=[N+]([O-])c1nccn1CC(O)COCC(F)(F)F     0.520
+21787-95-1 O=C(COC)Cn1ccnc1[N+](=O)[O-]    -0.260
#21788-11-4 O=[N+]([O-])c1nccn1CC(O)COc2ccccc2     1.430
*21822-34-4 n1cc(c(nc1N)N)Cc3cc(OC)c(OCc2ccccc2)c(OC)c3     2.460
*21839-33-8 O=C(OCC)N1C=C(F)C(=O)NC1(=O)    -0.170
+21840-66-4 O(c1ccc(c(c1)Cl)SC)P(OCC)(OCC)=S     5.060
-21864-67-5 O=C(N)c1c(OC)cccc1(OC)    -0.220
*21888-98-2 O=C2NC(=O)C(c1ccccc1)(CC2)C4CCN(Cc3ccccc3)CC4     3.550
#21899-50-3 O=C(OC2CC1=CC(OC1(=O))CC4(OC4(C3OC(=O)C(=C)C23))(C))C=C(C)C     1.050
+21905-82-8 O=[N+]([O-])c1nnc2ccccc2(c1)     0.730
*21914-07-8 O=C3NC(=O)C(c1ccccc1)(c2ccccc2)C(=O)N3     1.960
-21919-05-1 O=C(N)c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])N2CC2    -0.020
*21948-70-9 n1ccnc(c1)SC     1.170
*21948-73-2 n1cc(nc2ccccc12)SC     2.790
*21959-57-9 O=[N+]([O-])c2oc(C=Cc1noc(n1)N)cc2     1.300
#21988-05-6 O=[N+]([O-])c1ccc(cc1C(F)(F)F)S(=O)(=O)N     1.730
-21998-12-9 O=C(Oc1ccc(cc1)C(=O)OC)NC     1.500
#22004-32-6 O(c1cc(c(OC)cc1CC)CC(N)C)C     2.810
#22010-25-9 O=C(Nc1ccc(c(c1)Cl)Cl)CN2CCCCC2     3.650
+22020-28-6 O=C(OCCCC)C=Cc1ccc(O)c(O)c1     3.530
-22026-39-7 O=C(NN)c1ccc2OCOc2(c1)     1.160
#22037-28-1 o1ccc(c1)Br     2.180
*22042-71-3 O=Cc1ccc(OCC(=O)O)cc1     0.790
+22059-21-8 O=C(O)C1(N)(CC1)    -2.780
#22071-15-4 O=C(O)C(c1cccc(c1)C(=O)c2ccccc2)C     3.120
*22131-79-9 O=C(O)Cc1ccc(OCC=C)c(c1)Cl     2.480
+22138-39-2 C1C(C(C(C(C1Cl)Cl)Cl)Cl)Cl     3.450
+22175-22-0 O=C(Nc1ccc(c(c1)Cl)C)NC     2.610
#22181-94-8 O=C(OCC)CNC(=O)CCCCSc2ncnc1[nH]cnc12     0.910
*22189-31-7 O=S(=O)(c1ccc4c(c1)C(=CCCN2CCN(C)CC2)c3ccccc3S4)N(C)C     3.780
*22204-53-1 O=C(O)C(c1ccc2cc(OC)ccc2(c1))C     3.180
#22224-92-6 O=P(Oc1ccc(c(c1)C)SC)(OCC)NC(C)C     3.230
*22274-42-6 O(c1ccccc1)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl     6.370
*22275-34-9 O=C2NC(=O)C(c1ccccc1)C(=O)N2    -0.170
-22278-77-9 O=C1C(=NN=C(N1(N))S)C(C)C     1.220
-22305-44-8 O=C1c2ccccc2(N=NN1C)     0.840
+22316-47-8 O=C3N(c1ccccc1)c2cc(ccc2N(C(=O)C3)C)Cl     2.120
#22342-21-8 O=C(c1ccccc1Cl)N2CCCCC2     2.800
*22371-32-0 O=C(NN)CCCCCC     0.970
-22374-89-6 NC(C)CCc1ccccc1     2.120
*22385-99-5 O=C(c1ccccc1)C(C)CN2CCCCC2     3.510
-22399-00-4 O=C(OCC)C(=Cc1ccc(cc1)[N+](=O)[O-])C(=O)OCC     3.030
-22399-01-5 O=C(OCC)C(=Cc1ccc(cc1)Br)C(=O)OCC     4.020
#22409-37-6 O=C(N)CCOc1ccccc1     0.800
*22433-76-7 O=C(Nc1ccc2ncccc2(c1))C     1.550
-22494-42-4 O=C(O)c1cc(ccc1(O))c2ccc(F)cc2(F)     4.440
#22526-29-0 O=C(c1ccncc1)c2ccccc2(O)     2.130
*22609-88-7 O=C1OC(C(=O)C1)c2ccccc2     1.470
-22627-00-5 N=C(c1ccccc1)c2ccccc2C     3.210
+22627-01-6 N=C(c1ccccc1C)c2ccccc2C     3.310
+22627-02-7 N=C(c1ccccc1)c2c(cccc2C)C     3.530
*22639-24-3 O=C1C=C(OC(=C1(O))CC)C     1.070
#22664-55-7 O=C(Oc1c(cc(OCC(O)CNC(C)C)c(c1C)C)C)C     2.660
-22680-31-5 O=S2(=O)(NC(=Nc1cccc(c12)Cl)C)     0.620
#22707-38-6 O=C(N1C(=O)CCC1)CCC     1.180
+22715-68-0 O=C(NC(C(=O)NC)C)C    -1.210
#22726-00-7 O=C(N)c1cccc(c1)Br     1.650
+22731-28-8 O=C(c1ccccc1)c2ccc(cc2)NS(=O)(=O)C(F)(F)F     4.280
*22736-85-2 O=C(c1ccccc1)c2cccc(c2)NS(=O)(=O)C(F)F     2.860
-22754-37-6 O=C(OCCCC)C1=CC(=O)NC(=O)N1     1.060
-22781-23-3 O=C(Oc1cccc2OC(Oc12)(C)C)NC     1.700
#22808-73-7 O=C(OC)c1ccc(cc1)S(=O)(=O)N     0.640
#22813-31-6 O=C(OC)Cn1ccnc1[N+](=O)[O-]    -0.090
-22821-80-3 O=C(Nc1ccc(cc1)S(=O)(=O)C)C     0.580
#22900-79-4 O=C(Nc1cc(c(O)c(c1)C)C)C     1.110
+22903-73-7 O=C(N)Cn1ccnc1[N+](=O)[O-]    -1.220
*22913-26-4 O=C(OC)c1ccsc1     1.760
-22928-63-8 N1C(CCCCCC1)=S     1.000
+22936-75-0 n1c(nc(nc1NC(C)C(C)C)SC)NCC     3.900
+22936-85-2 n1c(nc(nc1NC2CC2)Cl)NCC     2.170
-22936-86-3 n1c(nc(nc1NC2CC2)Cl)NC(C)C     3.060
-22994-85-0 O=C(NCc1ccccc1)Cn2ccnc2[N+](=O)[O-]     0.910
*23022-51-7 O=C(OCCOCCOCCO)c1ccccc1     1.090
+23031-25-6 Oc1cc(O)cc(c1)C(O)CNC(C)(C)C     0.900
#23031-36-9 O=C(OC1C(=C(C(=O)C1)CC#C)C)C2C(C=C(C)C)C2(C)(C)     4.490
-23046-86-8 O=CNC(=O)C1CCC1    -0.700
+23046-87-9 O=C(NC(=O)C1CCC1)CC    -0.040
+23046-88-0 O=C(NC(=O)C1CCC1)C(C)C     0.260
-23068-36-2 O=C(Nc1cccc(c1Cl)Cl)C     2.090
+23088-24-6 N#Cc1ccc2nccnc2(c1)     1.010
#23092-17-3 O=C1N(c3ccc(cc3(C(=NC1)c2ccccc2))Cl)CC(F)(F)F     3.970
*23099-85-6 n1nc(c3ccccc3(c1c2ccccc2))N(C)C     3.220
-23103-98-2 O=C(Oc1nc(nc(c1C)C)N(C)C)N(C)C     1.700
-23120-99-2 C[Sn]C    -3.100
*23135-22-0 O=C(ON=C(C(=O)N(C)C)SC)NC    -0.480
*23138-95-6 O=C(Nc1cccc(c1)CC)NC     2.100
#23138-98-9 O=C(Nc1cccc(OC)c1)NC     1.260
*23141-75-5 O=S(=O)(N)c1ccc2N=CNS(=O)(=O)c2(c1)    -0.700
*23141-80-2 O=S(=O)(N)c2cc1c(N=CNS1(=O)(=O))cc2C(F)(F)C(F)(F)F     1.050
-23141-81-3 O=[N+]([O-])c1cc2N=CNS(=O)(=O)c2(cc1S(=O)(=O)N)     0.080
#23141-82-4 O=S(=O)(N)c1ccc2NCNS(=O)(=O)c2(c1)    -0.520
#23141-83-5 O=S(=O)(N)c1cc2c(cc1Br)NCNS2(=O)(=O)     0.080
+23141-84-6 O=S(=O)(N)c1cc2c(cc1Cl)NC(NS2(=O)(=O))C(C)(C)C     0.360
-23141-86-8 O=S(=O)(N)c1ccc2NC(NS(=O)(=O)c2(c1))CC3CCCC3     1.240
#23141-87-9 O=S(=O)(N)c1ccc2NC(NS(=O)(=O)c2(c1))C(Cl)Cl     0.510
-23141-88-0 O=[N+]([O-])c1cc2NCNS(=O)(=O)c2(cc1S(=O)(=O)N)     0.200
*23186-94-9 O=C1NC(=O)C(N1)(Cc2ccccc2)Cc3ccccc3     2.460
-23189-28-8 O=C(O)Cc2ccccc2(Nc1c(cccc1Cl)C)     4.370
+23193-98-8 O=C1N(c3ccc(cc3(C(=NC1)c2ccccc2))SC)C     2.950
-23214-92-8 O=C1c5cccc(OC)c5(C(=O)c2c(O)c4c(c(O)c12)CC(O)(C(=O)CO)CC4(OC3OC(C)C(O)C(N)C3))     1.270
-23222-62-0 O1CCN(CC1c2ccccc2)C(C)C     2.300
-23246-36-8 C(=Nc1ccc(cc1)Nc2ccccc2)=S     4.940
#23251-68-5 O=C1OC(=CC#CC=CC)C=C1     2.090
+23261-20-3 OC(C(O)C1OC1)C2OC2    -1.290
+23264-57-5 O=NN1C(C)C(N(N=O)C(C)C1C)C     0.910
-23361-37-7 O=C(N)C(NC(=O)C)CCSC    -0.600
-23361-38-8 O=C(NC(C(=O)N)CO)C    -1.870
#23374-49-4 O=C(OCCCC)CNC(=O)CCCCSc2ncnc1[nH]cnc12     1.390
*23374-51-8 O=C(OCC)C(NC(=O)CCCCSc2ncnc1[nH]cnc12)C     1.510
-23375-06-6 O=S(=O)(Nc1ccc(cc1)SC)C(F)(F)F     3.740
#23375-08-8 O=S(=O)(Nc1cccc(c1)S(=O)(=O)C)C(F)(F)F     1.850
-23375-10-2 O=S(=O)(Nc1ccc(cc1)S(=O)(=O)C)C(F)(F)F     1.990
-23375-11-3 O=C(c1cccc(c1)NS(=O)(=O)C(F)(F)F)C     2.780
-23375-12-4 O=S(=O)(Nc1cccc(O)c1)C(F)(F)F     2.510
+23383-94-0 O=C(c1ccc(cc1)NS(=O)(=O)C(F)(F)F)C     2.830
+23383-96-2 O=S(=O)(Nc1ccc(cc1Cl)Cl)C(F)(F)F     3.880
-23384-00-1 O=S(=O)(Nc1ccc(F)cc1)C(F)(F)F     3.250
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*23401-43-6 O=C(OCC)C(NC(=O)CCCCSc2ncnc1[nH]cnc12)C(C)C     1.890
*23404-73-1 O=C(OCC)CC(NC(=O)CCCCSc2ncnc1[nH]cnc12)C(=O)OCC     1.330
#23409-17-8 O=C(Oc1ccccc1(OCC))NC     1.240
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#23441-75-0 O=C2N=C(c1ccccc1)c3ccccc3(N2)     1.910
#23443-12-1 O=C1C=CN=C2C(=CC=CN12)C     0.790
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-23456-95-3 N#Cc1ccc(N=NN(C)C)cc1     2.390
#23478-26-4 O=C(Nc1cccc(O)c1)Cc2ccccc2     2.220
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#23549-54-4 O=C(N)NC(=O)C(C)C     0.040
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#23571-34-8 O=[N+]([O-])c1ncc(n1C)C(C)C     1.090
#23571-38-2 O=[N+]([O-])c1ncc(n1CCO)C     0.180
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*23611-75-8 O=C(OC)c1nc(cnc1)Cl     0.470
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*23694-81-7 OC(COc1cccc2[nH]c(cc12)C)CNC(C)C     2.300
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#23742-02-1 O=C(N)C(c1ccc2OCOc2(c1))(CC)CC     1.590
#23757-42-8 FC(F)(F)C1(N=C(N)C(N1)(C(F)(F)F)C(F)(F)F)C(F)(F)F     3.350
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*23813-24-3 O=C(OC)c1nc(OC)cnc1     0.690
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*23898-95-5 O=C2C=C(N(c1nc(nc(OC)c1)C)N2C)C     0.380
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#23903-42-6 n1c(OC)cc(nc1C)n2nc(cc2(OC))C     1.540
#23905-77-3 n1c(nc(cc1C)C)n2nc(OC)cc2C     1.820
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*23906-03-8 O=C1C=C(N(N1c2ncnc(OC)c2)C)C     0.300
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*23917-24-0 n1ccc(nc1n2nc(cc2(OC))C)OC     1.010
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*23976-66-1 OCCOc1c(cc(cc1Br)Br)Br     3.420
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#24106-05-6 O=C(Nc1ccc(cc1C)Br)C     2.030
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*24151-93-7 O=C(N1CCCCC1C)CSP(OCCC)(OCCC)=S     4.040
*24240-65-1 O=[N+]([O-])c2cnc(N=C1OCCN1CCO)s2     0.430
*24240-67-3 O=[N+]([O-])c2cnc(N=C1N(CCO)CCS1)s2     1.280
#24279-91-2 O=C(OCC(OC)C=1C(=O)C(=C(C(=O)C=1N2CC2)C)N3CC3)N    -0.150
*24282-71-1 O=C(NCCC)c1oc2ccccc2(c1)     2.650
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#24310-18-7 O=C(NN)CC(C)C    -0.310
#24324-17-2 OCC2c3ccccc3(c1ccccc12)     2.890
*24331-75-7 O=C(OCC)C(=Cc1ccccc1C)C(=O)OCC     3.220
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*24448-94-0 O=C1NC(=O)C(C(=O)N1)(C)C    -0.440
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*24478-72-6 o2c1ccccc1c3c2c(c(c(c3Cl)Cl)Cl)Cl     6.170
*24493-78-5 O=P(Oc1ccc(cc1Cl)SC)(OCC)OCC     3.050
#24535-70-4 O=C(NCC)NS(=O)(=O)c1ccc(cc1)Cl     1.790
#24544-04-5 Nc1c(cccc1C(C)C)C(C)C     3.180
#24550-11-6 O=C(Nc2ccc(Oc1ncccc1)cc2)C     1.570
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*24568-14-7 O=C(OCC)c1ccc(cc1)NC(=O)C(F)(F)F     2.250
#24570-14-7 O=C(NC)c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])N2CC2     0.440
#24570-16-9 O=C(NC1CC1)c2cc(c(cc2[N+](=O)[O-])[N+](=O)[O-])N3CC3     0.740
*24579-73-5 O=C(OCCC)NCCCN(C)C     1.120
-24632-47-1 O=C(NN=Cc1oc(cc1)[N+](=O)[O-])CN2CCN(C)CC2    -0.100
-24759-34-0 O=C3NC(=O)C(c1ccccc1)(c2ccccc2)N3S(=O)(=O)c4ccc(N)cc4     3.270
-24759-38-4 O=C3NC(=O)C(c1ccccc1)(c2ccccc2)N3S(=O)(=O)c4ccc(cc4)Cl     4.480
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#24798-19-4 n1cc(c(nc1N)N)Cc2cc(OC)c(OC)c(c2)C     1.620
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#24803-52-9 n1c(nc(nc1C)C(Cl)(Cl)Cl)NCCC     3.290
-24809-26-5 O=C(N)C(NC(=O)C(NC(=O)C)Cc1ccccc1)Cc2ccccc2     1.190
#24830-33-9 n1c(nc(nc1C)C(Cl)(Cl)Cl)NC     2.430
-24847-46-9 O=C(NC)C1N(C(=O)C)CCC1    -1.190
-24847-58-3 O=C(OCC(CC)CC)N     1.980
#24849-83-0 n1cc(c(nc1N)N)Cc2cc(OC)c(OC)cc2Br     1.640
*24903-72-8 n1cnc(OCC)cc1     0.970
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-24910-73-4 O(c1ccc(cc1)Cl)c2cc(cc(c2)Cl)Cl     5.770
-24964-64-5 N#Cc1cccc(C=O)c1     1.180
#25006-32-0 O=P(Oc1cc(c(cc1Cl)Br)Cl)(OC)c2ccccc2     4.580
#25007-30-1 O=C(Oc1ccccc1C(C)C)N(C)C     2.650
#25021-08-3 O=C(O)CN1C(=O)C=CC1(=O)    -0.140
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-25057-89-0 O=C1c2ccccc2(NS(=O)(=O)N1C(C)C)     2.340
*25059-80-7 O=C(OCC)CN2C(=O)Sc1cccc(c12)Cl     2.500
-25116-00-1 N#Cc1ccccc1(NC(=O)C)     0.570
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-25122-43-4 O=C1C=CC3(C(=C1)CCC2C4CC(C)C(OC(=O)CC)(C(=O)CBr)C4(C)(CC(=O)C23(F)))(C)     3.550
-25122-46-7 O=C1C=CC3(C(=C1)CCC2C4CC(C)C(OC(=O)CC)(C(=O)CCl)C4(C)(CC(O)C23(F)))(C)     3.500
-25122-47-8 O=C1C=CC3(C(=C1)CCC2C4CC(C)C(OC(=O)CCC)(C(=O)CCl)C4(C)(CC(O)C23(F)))(C)     3.630
-25122-49-0 O=C1C=CC3(C(=C1)CCC2C4CC(C)C(OC(=O)CC)(C(=O)CCl)C4(C)(CC(O)C23Cl))(C)     3.280
-25122-56-9 O=C1C=CC3(C(=C1)CCC2C4CC(C)C(OC(=O)CC)(C(=O)CCl)C4(C)(CC(=O)C23(F)))(C)     3.460
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#25186-47-4 c1c(cc(cc1Cl)Cl)C     3.990
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#25209-50-1 O=C(O)Cc1ccc(cc1)C2CCCC2     3.440
+25216-70-0 O=C(OC)Nc1ccccc1Br     2.300
-25216-72-2 O=C(OC)Nc1cccc(c1)Br     2.750
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*25277-05-8 O=C(N)Nc1ccc(OC)c(c1)Cl     1.370
-25283-63-0 O=C(c1cnc2ccccc2(c1))N(C)C     0.990
+25311-71-1 O=C(OC(C)C)c1ccccc1(OP(OCC)(NC(C)C)=S)     4.120
#25314-91-4 O=C(c2c[nH]c1ccccc12)C     2.060
*25319-90-8 O=C(COc1ccc(cc1C)Cl)SCC     4.050
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-25371-75-9 O(CCC)P(OCCC)(C)=S     3.260
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-25405-65-6 O=C3OC(CC)C(O)(C)C(O)C(C(=O)C(C)CC(O)(C)C(OC1OC(C)C(O)C(N(C)C)C1(O))C(C)C(OC2OC(C)C(O)C(OC)(C)C2)C3C)C     1.440
+25413-64-3 O=NN(CCC)CCCC     2.090
#25414-22-6 o1cccc1OC     1.440
-25423-22-7 [N-]=[N+]=NC1C(O)C(OC(C)C1(O))OC3C(C)C(OC2OC(C)C(O)C(OC)(C)C2)C(C(=O)OC(CC)C(O)(C)C(O)C(C(=O)C(C)CC3(O)(C))C)C     1.790
#25429-23-6 C(=CBr)Br     1.760
*25444-83-1 N(C(NC23(CC1CC(CC(C1)C2)C3))=S)C     2.670
*25445-77-6 n1nscc1c2ccccc2     2.420
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#25526-93-6 O=C1NC(=O)N(C=C1C)C2OC(CO)C(F)C2    -0.280
*25569-80-6 c1ccc(c(c1)c2cccc(c2)Cl)Cl     5.020
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#25580-69-2 O=C2C(=Cc1oc(cc1)[N+](=O)[O-])SC(=N)N2C     1.440
#25602-39-5 O=CNc1nccs1     0.540
#25603-06-9 O=C2N=C(NC)SC2(=Cc1oc(cc1)[N+](=O)[O-])     1.160
*25603-07-0 O=C2C(=Cc1oc(cc1)[N+](=O)[O-])SC(=O)N2C     1.780
*25603-08-1 O=C2C(=Cc1oc(cc1)[N+](=O)[O-])SC(=N)N2CC     1.440
#25603-09-2 O=C2C(=Cc1oc(cc1)[N+](=O)[O-])SC(=NC)N2C     1.420
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*25603-14-9 O=C2C(=Cc1oc(cc1)[N+](=O)[O-])SC(=O)N2CC=C     2.220
*25612-07-1 N#Cc1ccc(cc1)NS(=O)(=O)c2ccc(N)cc2     1.830
*25680-58-4 n1ccnc(c1OC)CC     1.800
*25694-31-9 O=C2N=C(N(C)C)SC2(=Cc1oc(cc1)[N+](=O)[O-])     1.140
*25784-00-3 O=C(O)c1ccccc1(NCCO)     1.350
*25800-28-6 O=C(OCCC)c1ccccc1Cl     3.450
#25855-20-3 n1cc3ccccc3(nc1c2ccccc2)     3.420
*25905-77-5 n2nc(NCCN1CCOCC1)c(cc2c3ccccc3)C     2.030
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*25953-19-9 O=C(O)C4=C(CSc1nnc(C)s1)CSC3N4(C(=O)C3(NC(=O)Cn2nnnc2))    -0.580
#25963-47-7 O=S(=O)(c1ccc(O)cc1)c2ccc(N)cc2     1.570
+25998-87-2 O=C(Nc2ccc(OCc1ccccc1)cc2)N(OC)C     3.110
*26019-17-0 c1cc(CN(C)C)sc1     1.670
#26019-18-1 c1cc(CCN(C)C)sc1     1.990
*26060-30-0 O=[N+]([O-])c1ccc(cc1)C(N)=S     1.750
+26074-74-8 O=C(OC)C(=CC1C(C(=O)OC)C1(C)(C))C     2.670
#26087-47-8 O=P(OC(C)C)(OC(C)C)SCc1ccccc1     3.340
#26114-12-5 O=C(O)Cc1ccc(cc1)CCC     3.000
*26114-14-7 O=C(O)Cc1ccc(cc1)C(C)(C)CC     3.480
#26116-56-3 O=C3OC(CC)C(O)(C)C(O)C(C)C(N)C(C)CC(O)(C)C(OC1OC(C)CC(N(C)C)C1(O))C(C)C(OC2OC(C)C(O)C(OC)(C)C2)C3C     3.000
#26118-57-0 O=C(O)Cc1ccc(OCCC)cc1     2.310
*26171-23-3 O=C(c1ccc(cc1)C)c2ccc(n2C)CC(=O)O     2.790
+26232-35-9 c1cc2c(c(c1)Cl)CCNCC2     2.400
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*26455-31-2 O=[N+]([O-])c1ccc(OC(C)C)cc1     2.800
#26512-63-0 O=P(Oc1ccc(cc1C)SC)(OCC)OCC     3.210
*26512-71-0 O(c1ccc(cc1Cl)SC)P(OCC)(OCC)=S     4.400
*26530-20-1 O=C1C=CSN1CCCCCCCC     2.450
*26537-53-1 O=C(O)CC1=NNOC1(=O)    -1.660
*26541-51-5 O=NN1CCSCC1     0.400
*26556-23-0 O=C(Nc2cccc1nccnc12)C     1.060
+26621-45-4 O=[N+]([O-])c1ncn(n1)C    -0.680
+26644-46-2 O=CNC(N1CCN(CC1)C(NC=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl     2.200
#26675-46-7 FC(F)OC(C(F)(F)F)Cl     2.060
*26707-54-0 O=P(Oc1c(cc(cc1Cl)SC)Cl)(OCC)OCC     3.720
+26722-85-0 O=C(O)C3=C(CSC)CSC2N3(C(=O)C2(NC(=O)Cc1cccs1))     1.010
+26766-27-8 OC(c1cncnc1)(c2ccccc2)c3ccc(cc3Cl)Cl     2.560
-26787-78-0 O=C(O)C3N2C(=O)C(NC(=O)C(N)c1ccc(O)cc1)C2SC3(C)(C)    -0.560
#26798-03-8 O=P(Oc1ccc(c(c1)Cl)SC)(OCC)OCC     2.940
-26807-64-7 O=S(=O)(Nc1ncccc1Cl)c2ccc(N)cc2     0.820
-26819-07-8 O=C(NCC)c1cccc(c1)C     1.320
+26819-08-9 O=C(NCC)c1ccc(cc1)C     1.380
+26839-75-8 OC(COc1nsnc1N2CCOCC2)CNC(C)(C)C     1.830
#26891-02-1 O=C(C=Cc1cccc(c1)Br)C     3.020
+26970-95-6 O=C(O)C4=C(CSc1nnc(C)s1)CSC3N4(C(=O)C3(NC(=O)Cc2cccs2))     0.670
*26973-24-0 O=C(O)C4=C(CSc1nncs1)CSC3N4(C(=O)C3(NC(=O)Cn2nnnc2))    -0.670
+26973-80-8 O=C(O)C2=C(COC(=O)C)CSC1N2(C(=O)C1(NC(=O)CBr))    -0.700
#27016-91-7 O=C(NC)N3C(=O)CN=C(c1ccccc1)c2cc(ccc23)[N+](=O)[O-]     1.760
*27052-09-1 O=C2NC(c1ccccc1)S(=O)(=O)C2     0.800
*27091-58-3 O=C(Nc1ccccc1)c2cc(c(cc2[N+](=O)[O-])[N+](=O)[O-])N3CC3     2.230
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#27314-13-2 O=C1C(=C(C=NN1c2cccc(c2)C(F)(F)F)NC)Cl     2.300
#27325-36-6 OC(COc1ccccc1C2CC2)CNC(C)C     3.070
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#27471-82-5 O=C(Nc1ccc(cc1)Cl)CN2CCCCC2     3.340
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*27472-85-1 O=C2N=C(NCC)SC2(=Cc1oc(cc1)[N+](=O)[O-])     1.160
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#27489-28-7 O=C(OC)CS(=O)(=O)c1ccccc1[N+](=O)[O-]     0.780
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#27545-04-6 O=C(N)c1ccccc1(NCC(=O)C)     0.610
#27550-11-4 O=C2C(=Cc1oc(cc1)[N+](=O)[O-])SC(=O)N2C(C)C     2.420
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#27653-63-0 O=C1NC(=O)C(C(=O)N1)(C)CC     0.080
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#27810-94-2 n1cc(c(nc1N)N)Cc3cc(OC)c(OC)c(OCc2ccccc2)c3     2.370
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#28165-71-1 O=C(Oc1c(cccc1Cl)Cl)C     2.940
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#28167-45-5 O=P(OCCC)(N)SCCC     1.230
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#28177-48-2 Fc1cccc(F)c1(O)     1.960
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#28289-54-5 c1ccc(cc1)C2=CCN(C)CC2     2.710
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*28354-25-8 N#CCNc1ccccc1(OC)     1.300
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*28419-69-4 O(c1ccccc1)c2c(cccc2Cl)Cl     4.640
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*28783-31-5 O=[N+]([O-])C=Cc1ccsc1     1.940
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*28856-77-1 n1cccc(c1)Sc2ccccc2     3.150
#28879-93-8 O=C2N3c1cc(OC)c(OC)cc1C46(CCN5CC7CCOC(C2)C(C34)C7(CC56))     0.840
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*29027-76-7 O=C(c1ccc(cc1)C)N(N)c2ccccc2     3.000
#29074-04-2 OCC2OC(Oc1ccc(cc1)C(C)(C)C)C(O)C(O)C2(O)     1.180
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#29094-61-9 O=C(NC1CCCCC1)NS(=O)(=O)c2ccc(cc2)CCNC(=O)c3ncc(nc3)C     1.910
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#29230-99-7 O=C(Oc1ccccc1C(=O)C)N(C)C     0.930
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#29247-87-8 O=C(NN)c1ccnc(c1)I     0.520
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#29366-77-6 n1c(nc(nc1N)c2ccccc2Cl)N     1.190
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*29442-59-9 O=C1N(c3ccc(cc3(C(=NC1)c2ccccc2))Cl)COC     2.860
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#29507-66-2 C1(=C(CCC)SSC1=S)CC     3.760
#29526-42-9 n1cccc2cccc(c12)N(C)C     2.730
*29529-66-6 O=C2N(c1cccc(OC)c1)CCN2CCN(C)C     1.760
#29604-73-7 n1nc(ccc1N(C)C)N(C)C     0.990
#29650-44-0 O=C(Oc1ccccc1(F))C     1.760
#29682-39-1 O=[N+]([O-])c1ccc(c(c1)Cl)Br     3.250
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*29726-60-1 c1ccc2c(c1)CNC(C)C2     1.930
*29736-20-7 O=C(Oc1ccc(cc1)C)CNC(=O)c2ccccc2     2.830
#29736-21-8 O=C(Oc1ccc(OC)cc1)CNC(=O)c2ccccc2     2.280
#29736-22-9 O=C(Oc1ccc(F)cc1)CNC(=O)c2ccccc2     2.460
#29849-15-8 O=C(NN)c1ccnc(c1)Br     0.250
#29854-52-2 O=C2N6c1ccc(cc1C57(CCN4CC3=CCOC(C2)C(C3CC45)C67))[N+](=O)[O-]     1.610
#29945-54-8 [O-][n+]1onc(c1(N))c2ccccc2     1.420
*29973-13-5 O=C(Oc1ccccc1CSCC)NC     2.040
#29973-91-9 O=C(O)Cc2ccc(OCc1ccccc1)c(OC)c2     2.590
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#30059-86-0 [O-][n+]2onc(N)c2(c1ccccc1)     1.470
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-30101-52-1 n1c(nc(nc1N)c2cccc(c2)Br)N     2.440
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#30144-56-0 O=C1Nc3ccc(cc3(C(=NC1)c2ccccc2))N(C)C     2.430
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#30195-30-3 O=C1Nc3ccc(cc3(C(=NC1)c2ccc[nH]2))Cl     2.590
-30345-85-8 O=C1NC(=O)N(C1(=O))Cc2ccccc2     1.190
#30379-59-0 O=C(OCc1ccccc1)NC     1.680
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#30516-87-1 [N-]=[N+]=NC1CC(OC1(CO))N2C=C(C(=O)NC2(=O))C     0.050
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*30530-48-4 n1c(nc(nc1N)c2ccccc2Br)N     1.260
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#30652-18-7 O=C1C=CN(C(=C1(O))C)CCCCCC     1.900
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#30826-80-3 C1(N(CC)CCN1CC)=S     1.130
*30826-88-1 C1(N(CCC)CCCN1CCC)=S     2.830
-30922-52-2 O=Nc1c(O)c2ccccc2(cc1Br)     2.930
*30961-36-5 O=S(=O)(Nc1ncc(cc1)Cl)c2ccc(N)cc2     1.820
-30961-38-7 O=S(=O)(Nc1ncc(cc1Cl)Cl)c2ccc(N)cc2     1.970
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#30961-41-2 O=S(=O)(Nc1ncc(cc1Br)Br)c2ccc(N)cc2     2.740
#30961-42-3 O=S(=O)(Nc1ncc(cc1C)Br)c2ccc(N)cc2     2.050
*30961-43-4 O=S(=O)(Nc1ncc(cc1Br)C)c2ccc(N)cc2     1.790
-31017-40-0 c1ccc(cc1)C2=CCCCC2     4.530
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*31052-79-6 O=[N+]([O-])c2cnc(N=C1N(C)CCN1C)s2     0.950
-31080-39-4 O=C(O)C(CCC)CCCCC     3.200
-31088-06-9 O=C1N=C(N)C=CN1C2OC(COC(=O)CCCCCCCCCCCCCCC)C(O)C2(O)     5.030
#31108-57-3 N#Cc1cn[nH]c1     0.240
+31112-62-6 O=C(NC1C(O)OC(CO)C(O)C1(O))c2c(c(NC(=O)C)c(c(c2I)N(C(=O)C)C)I)I    -1.890
+31121-11-6 OCCCNc1ccccc1     0.570
+31122-82-4 O=C(c1c(c(C(=O)N(C)CC(O)CO)c(c(c1I)N(C(=O)C)CCO)I)I)N(C)CC(O)CO    -2.280
+31122-84-6 O=C(Nc1c(c(C(=O)N(C)CC(O)CO)c(c(C(=O)N(C)CC(O)CO)c1I)I)I)C    -2.710
-31218-83-4 O=C(OC(C)C)C=C(OP(OC)(NCC)=S)C     3.820
+31357-16-1 O=COC3C(OC(OC2C(C(=O)OC(CC)C(O)(C)C(O)C(C(=O)C(C)CC(O)(C)C(OC1OC(C)CC(N(C)C)C1(O))C2(C))C)C)CC3(OC)(C))C     2.640
-31357-18-3 O=C(OC3C(OC(OC2C(C(=O)OC(CC)C(C)C(O)C(C(=O)C(C)CC(O)(C)C(OC1OC(C)CC(N(C)C)C1(O))C2(C))C)C)CC3(OC)(C))C)C     3.230
-31357-41-2 O=COC3C(OC(OC2C(C(=O)OC(CC)C(C)C(O)C(C(=O)C(C)CC(O)(C)C(OC1OC(C)CC(N(C)C)C1(O))C2(C))C)C)CC3(OC)(C))C     3.050
-31357-44-5 O=C(OC3C(C(=O)C(C)CC(O)(C)C(OC1OC(C)CC(N(C)C)C1(O))C(C)C(OC2OC(C)C(O)C(OC)(C)C2)C(C(=O)OC(CC)C3(C))C)C)C     3.320
*31363-85-6 O=S2(=O)(NC(=Nc1c(cccc12)Cl)C)     0.720
*31363-88-9 O=S2(=O)(NC(=Nc1cc(ccc12)C)C)     0.740
*31363-89-0 O=S2(=O)(NC(=Nc1ccc(cc12)C)C)     0.810
#31365-74-9 O=S2(=O)(NC(=Nc1ccc(F)cc12)C)     0.620
*31365-75-0 O=[N+]([O-])c1cc2N=C(NS(=O)(=O)c2(cc1Cl))C     1.420
*31365-88-5 O=S2(=O)(NC(=Nc1c(cccc12)C)C)     0.520
-31378-03-7 O=C(c1ccccc1)CS(=O)(=O)c2ccc(cc2)C     2.450
*31401-45-3 n1cnc(cc1)N(C)C     0.580
*31401-46-4 n1cncc(c1)N(C)C     0.460
-31431-39-7 O=C(OC)Nc1nc2cc(ccc2([nH]1))C(=O)c3ccccc3     2.830
*31458-33-0 n1cncc(OC)c1     0.070
*31508-00-6 c1cc(c(cc1c2cc(c(cc2Cl)Cl)Cl)Cl)Cl     7.120
-31542-48-0 O=C2c1[nH]cnc1N(C(=O)N2C)CCCC     1.290
#31551-45-8 O=C1c3cc(ccc3(c2ccc(cc12)[N+](=O)[O-]))[N+](=O)[O-]     2.840
#31592-84-4 O=C(Nc1cc(cc(c1)Cl)Cl)C     3.170
-31599-68-5 FC(F)(F)c1cccc(c1)C2OCCNC2     2.180
#31604-28-1 c2cc(c1c(cc(cc1Cl)Cl)c2Cl)Cl     5.760
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-31710-30-2 O(c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl     8.160
#31777-46-5 O=C1C=C2C=CC=CC2(=NN1)     0.680
+31790-44-0 c1ccc(cc1)C3(N2CCCCC2)(CCC(CC3)C(C)(C)C)     6.670
-31803-00-6 n1nc(oc1N)Cc2ccccc2     0.950
-31820-22-1 O=NN(C)CC(C)(C)C     1.340
*31822-03-4 O=C(NN)c1ccccc1I     0.470
*31828-71-4 O(c1c(cccc1C)C)CC(N)C     2.150
#31835-53-7 n2c1ccccc1c(OC)cc2C     2.810
#31842-01-0 O=C(O)C(c1ccc(cc1)N3C(=O)c2ccccc2C3)C     2.770
*31876-68-3 O=[N+]([O-])c1ncn(c1(OC))C     0.190
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#31898-94-9 O=C3NC(Oc1ccc2ccccc2(c1))C3     2.290
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*31991-99-8 O=C2C(=C(N(C(=O)N2(c1ccccc1))C)C)N(CC)CC     2.110
#31992-01-5 O=C2NC(=O)N(c1ccccc1)C(=C2N(C)C)C     1.400
*32092-14-1 O=C(OCC)C1=CN=C2N(C1(=O))C(C)CCC2     0.620
-32092-29-8 O=C1C=CN=C2N1C(C)CCC2     0.300
*32094-40-9 O=C(NS(=O)(=O)N)Cc1ccccc1     0.310
*32111-28-7 n1ccnc(c1)NC     0.560
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*32150-38-2 O=C2C(=C(N(c1ccccc1)C(=O)N2C)C)N(CC)CC     2.190
*32150-60-0 O=C1C(=C(N(C(=O)N1CC=C)c2ccccc2)C)N(C)C     1.980
*32150-73-5 O=C2C(=C(N(C(=O)N2(c1ccccc1))C)C)N3CCCC3     2.260
#32150-74-6 O=C1C(=C(N(C(=O)N1c2ccccc2)C)C)N3CCOCC3     0.690
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*32156-26-6 O(c1cc(c(OC)cc1CC(N)C)Br)C     2.580
#32226-54-3 OC1C(=CCC(C1)C(O)(C)C)C     1.810
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*32324-41-7 O=C(NCC)NS(=O)(=O)c1ccccc1     0.900
*32324-42-8 O=C(NS(=O)(=O)c1ccccc1)N(C)C     0.280
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#32387-21-6 O=C(O)c1cn(c2ccccc12)C     2.000
#32451-61-9 O=C(N)Nc2cccc1cccnc12     1.620
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*32551-33-0 O=C(N)c1nonc1C     0.310
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#32598-10-0 c1cc(c(cc1c2ccc(cc2Cl)Cl)Cl)Cl     6.310
*32598-11-1 c1cc(c(cc1c2cc(ccc2Cl)Cl)Cl)Cl     6.230
*32598-13-3 c1cc(c(cc1c2ccc(c(c2)Cl)Cl)Cl)Cl     6.630
#32598-14-4 c1cc(c(cc1c2ccc(c(c2Cl)Cl)Cl)Cl)Cl     6.790
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*32620-72-7 O=C(OCN1C(=O)CCC1(=O))c2ccccc2(OC(=O)C)     0.500
*32669-06-0 O(CCCl)C(c1ccccc1)c2ccccc2     4.380
#32690-93-0 c1cc(ccc1c2cc(c(cc2Cl)Cl)Cl)Cl     6.670
*32692-19-6 O=[N+]([O-])c1ccc2NCCc2(c1)     2.070
#32695-27-5 O=S(=O)(c1ccc(N)cc1)c2ccc(cc2)NO     0.880
*32723-67-4 O=Cc1ccc(OC)c(c1)C     2.230
*32737-14-7 n1ccnc(c1OCC)C     1.820
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*32745-69-0 O=C(Nc1ccc(cc1)C(C)(C)C)N(C)C     3.100
-32747-08-3 O=C(O)CNC(=O)CCC(C)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)(C3(CCC12(C)))     1.900
#32768-54-0 c1cc(c(c(c1)Cl)Cl)C     3.960
#32774-16-6 c1c(cc(c(c1Cl)Cl)Cl)c2cc(c(c(c2)Cl)Cl)Cl     7.410
*32783-20-3 O(C(=C)C)Cc1ccccc1     2.410
#32809-16-8 O=C2N(c1cc(cc(c1)Cl)Cl)C(=O)C3(C)(CC23(C))     3.080
*32830-01-6 O=C1N=C(N)C=CN1C3OC2COC3(C2(O))    -1.640
*32857-62-8 O=C(O)Cc1ccc(cc1)C(F)(F)F     2.450
#32857-63-9 O=C(O)Cc1ccc(cc1)C(C)(C)C     2.980
-32865-61-5 O=C(Oc1ccccc1I)C     2.550
-32889-48-8 N#CC(Nc1nc(nc(n1)Cl)NC2CC2)(C)C     1.990
*32924-66-6 O=C(O)C4=C(CSc1nnnn1C)CSC3N4(C(=O)C3(NC(=O)Cc2cccs2))     0.000
-32954-58-8 O=C(c1cocc1)CCC(O)C     0.840
#32968-43-7 N1=C(OC(C1)COc2ccccc2)N     1.270
-33021-53-3 O=C(c1cnc2ccccc2(c1))C     1.760
+33021-93-1 O=NN(C(=O)NC(C)(C)Cc1ccccc1)CCCl     3.730
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#33022-02-5 O=NN(C(=O)NC1CCS(=O)(=O)CC1)CCCl     0.190
+33022-04-7 O=NN(C(=O)NC1CSCSC1)CCCl     2.080
#33022-05-8 O=NN(C(=O)NC1CS(=O)(=O)CS(=O)(=O)C1)CCCl    -0.940
-33024-47-4 O=NN(C(=O)NC1CSCSC1)CCF     1.540
#33025-41-1 c1cc(ccc1c2ccc(c(c2Cl)Cl)Cl)Cl     5.840
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+33098-80-5 O=C(Nc1c(cccc1Br)Br)C     1.530
-33100-27-5 O1CCOCCOCCOCCOCC1    -0.480
-33101-81-4 O=C1ON(C(=O)N1)c2ccccc2     1.740
-33103-93-4 NC13(CC2CC(C1)CC(C)(C2)C3)     3.010
#33130-54-0 O=CN(C=1C(=O)NC(=O)N(C=1(N))C)C    -1.300
#33130-55-1 O=CN(C=1C(=O)N(C(=O)N(C=1(N))C)C)C    -1.320
-33138-16-8 n1c3cc(ccc3([nH]c1Cc2ccc(cc2)Br))Cl     5.380
*33146-45-1 c1ccc(cc1)c2c(cccc2Cl)Cl     4.980
*33225-17-1 O=C(N)c1cccc(c1)N(C)C     0.950
*33228-44-3 Nc1ccc(cc1)CCCCC     3.390
*33284-50-3 c1ccc(cc1)c2ccc(cc2Cl)Cl     5.160
#33284-52-5 c1c(cc(cc1Cl)Cl)c2cc(cc(c2)Cl)Cl     6.600
*33284-53-6 c1ccc(cc1)c2cc(c(c(c2Cl)Cl)Cl)Cl     6.410
-33286-22-5 O=C(OC3C(=O)N(c1ccccc1SC3(c2ccc(OC)cc2))CCN(C)C)C     2.700
#33321-31-2 O=C1NC(=O)SC1Cc2ccccc2     1.980
+33330-89-1 O=C(N)c1ccccc1(N=NN(C)C)     1.730
-33330-91-5 O=C(N)c1ccc(N=NN(C)C)cc1     1.200
#33332-28-4 n1cc(nc(c1)Cl)N     0.950
*33332-29-5 n1cc(ncc1N)Cl     0.670
#33332-30-8 n1cc(nc(c1)Cl)OC     1.650
#33332-31-9 n1cc(ncc1OC)Cl     1.520
#33332-53-5 O(c1ccccc1(OCCOC))CCOC     1.120
+33368-89-7 O=N2c1ccc(cc1N(=O)CC2)C    -0.350
*33376-25-9 O=C1NC(=O)C(C(=O)N1)(CC)CCC     0.660
+33419-42-0 O=C5OCC6C(OC1OC2COC(OC2(C(O)C1(O)))C)c3cc7OCOc7(cc3C(c4cc(OC)c(O)c(OC)c4)C56)     0.600
#33443-53-7 O=C2N=C(c1ccccc1)c3cc(ccc3(N2))Br     2.710
*33484-38-7 O=C(OC)C1=CN=C2N(C1(=O))C(C)CCC2     0.160
#33484-45-6 O=C(N)C1=CN=C2N(C1(=O))C(C)CCC2     0.040
+33489-27-9 C1(C(C(C(C(C1Cl)Cl)I)Cl)Cl)Cl     4.010
+33576-92-0 O(c1ccccc1)P(OC)(OC)=S     3.030
#33597-78-3 O=S(=O)(c1ccc(N)cc1)c2c(cc(cc2C)C)C     3.060
+33602-03-8 O=C1N(C(=O)CCCCCCCCC)CCC1     4.330
*33607-91-9 O=C(O)C1Oc2ccc(cc2(C(=O)C1))Cl     1.770
-33629-47-9 O=[N+]([O-])c1cc(cc(c1(NC(C)CC))[N+](=O)[O-])C(C)(C)C     4.930
+33665-20-2 O=C1C(=NN=C(N1(N))C)C(C)(C)C     1.030
-33665-71-3 O=C1C(=NN=C(NCCCC)N1(N))C(C)C     1.780
+33671-46-4 O=C2N(c1c(cc(CC)s1)C(=NC2)c3ccccc3Cl)C     3.180
+33693-04-8 n1c(nc(nc1NCC)NC(C)(C)C)OC     3.100
#33715-62-7 O=C(Nc1cc(c(c(c1)Cl)Cl)Cl)C     3.760
-33719-74-3 O(c1cc(cc(c1)Cl)Cl)C     3.800
*33721-54-9 O=C(Nc1cc(ccc1(OC))[N+](=O)[O-])C     1.600
#33757-42-5 O=C(Nc2cccc1cccnc12)C     1.910
*33809-77-7 O=C(N)c1ccccc1(NC(=O)C)     0.320
-33854-15-8 O=C1OC2C=C(C)C(OC(=O)C)CC(O)C(=CC(OC(=O)C(=CC)C)C2(C1(=C)))C     1.160
+33857-26-0 O1c3ccc(cc3(Oc2ccc(cc12)Cl))Cl     5.750
#33862-44-1 O=P(Oc1ccccc1)(Oc2ccccc2)NN     1.510
-33870-85-8 n1cc(nc(OCC)c1)OCC     2.550
*33873-09-5 Fc1nc(F)cnc1     0.740
#33873-10-8 Fc1nc(cnc1)Cl     1.160
#33979-03-2 c2c(cc(c(c1c(cc(cc1Cl)Cl)Cl)c2Cl)Cl)Cl     7.550
#34014-18-1 O=C(NC)N(c1nnc(C(C)(C)C)s1)C     1.790
-34017-16-8 O=C(N)C(NC(=O)CNC(=O)C)Cc1ccccc1    -0.560
-34017-17-9 O=C(N)C(NC(=O)CNC(=O)C)CC(C)C    -0.780
+34017-18-0 O=C(N)C(NC(=O)CNC(=O)C)C(C)C    -1.330
#34037-45-1 O=C(OC)c1ccc(cc1)S(=O)(=O)c2ccc(N)cc2     2.130
+34084-50-9 O=C1N(c3ccc(N)cc3(C(=NC1)c2ccccc2(F)))C     1.300
#34097-60-4 O=C(OC)CS(=O)(=O)c1ccccc1     0.930
*34123-59-6 O=C(Nc1ccc(cc1)C(C)C)N(C)C     2.870
-34175-79-6 O=C2OC3C=C(C)C1(O)(OC(C=C1)(C)CC(OC(=O)C(=CC)COC(=O)C)C3(C2(=C)))     1.190
+34190-59-5 O=C(NCc1cccc(OCC(O)CNC(C)C)c1)C     0.340
*34197-26-7 O=[N+]([O-])C(C)C(c1ccc(OC)cc1)c2ccc(OC)cc2     3.870
-34205-21-5 O=C1OC(=NN1c2ccc(cc2Cl)NC(=O)N(C)C)C(C)(C)C     2.510
+34206-60-5 OC2C(O)C45(CC(O)(C)C(CCC4(O)(C(O)(C)C3C1OC1C(C)(C)C23(O)))C5(O))    -0.570
*34213-80-4 OCC2OC(Oc1cc(cc(c1)C(C)(C)C)C(C)(C)C)C(O)C(O)C2(O)     2.730
#34222-71-4 O=[N+]([O-])C=Cc1ccccc1C     2.630
-34231-77-1 O=C(OC)c1cnncc1    -0.270
*34251-46-2 O=C(N(C(C)C)C(C)C)Cc1ccccc1     3.100
*34253-01-5 O=C(OC)c1cncnc1     0.030
+34253-02-6 O=C(OC)c1nnccc1    -0.430
-34253-03-7 O=C(OC)c1ncccn1    -0.710
+34256-82-1 O=C(N(c1c(cccc1CC)C)COCC)CCl     3.030
+34262-32-3 O=S(=O)(c1ccc(N)cc1)c2cccc(N)c2     1.030
#34378-65-9 O=C(OC)CCC(NC(=O)c1ccc(cc1)N(C)Cc2nc3c(nc2)nc(nc3(N))N)C(=O)OC     0.540
-34380-54-6 O=C(O)COc1ccc(cc1)S(=O)(=O)F     1.820
-34385-93-8 O=C(O)C1Oc2ccccc2(OC1)     1.400
*34385-94-9 O=C(O)C2Oc1ccc(cc1C2)Cl     2.110
*34392-61-5 O=S(=O)(Nc1ccc(cc1)N(C)C)c2ccc(N)cc2     1.570
#34392-79-5 O=S(=O)(Nc1cccnc1Cl)c2ccc(N)cc2     1.580
*34392-82-0 O=S(=O)(Nc1cnc(cc1)Cl)c2ccc(N)cc2     2.240
#34444-01-4 O=C(O)C4=C(CSc1nnnn1C)CSC3N4(C(=O)C3(NC(=O)C(O)c2ccccc2))     0.500
-34569-18-1 O=C1NC(=O)C(C(=O)N1C)CCCC     1.100
*34622-58-7 O=C(N(CC)CC)SCc1ccccc1Cl     3.430
#34643-46-4 O(c1ccc(cc1Cl)Cl)P(OCC)(=S)SCCC     5.670
+34645-84-6 O=C(O)Cc2ccccc2(Oc1ccc(cc1Cl)Cl)     4.800
*34661-75-1 O=C3C=C(NCCCN2CCN(c1ccccc1(OC))CC2)N(C(=O)N3C)C     1.600
*34675-53-1 O=C(OC)n2c(nc1ccccc12)c3ncsc3     2.050
#34681-10-2 O=C(ON=C(C)C(C)SC)NC     1.100
-34691-02-6 O=C(O)C3=C(C)CSC2N3(C(=O)C2(NC(=O)Cc1cccs1))     0.610
+34781-59-4 O=N3(c1ccccc1Sc2ccccc23)CCCN(C)C     1.900
+34803-66-2 n1ccccc1N2CCNCC2     0.740
-34816-55-2 C#CC3(O)(CCC2C4CCc1cc(O)ccc1C4(C(OC)CC23(C)))     3.010
+34834-67-8 O=C2N(C)C(c1cnccc1)CC2(O)    -1.470
*34835-05-7 O=C(O)CC[Se]Cc1ccc(cc1)[N+](=O)[O-]     1.630
+34839-70-8 n1c[nH]c(c1CSCCNC(NC)=S)C     0.500
-34846-64-5 N#Cc1cnc2ccccc2(c1)     1.570
-34861-40-0 O=C(Nc1ccc(cc1)C(C)C)N(OC)C     2.950
*34883-39-1 c1ccc(cc1)c2cc(ccc2Cl)Cl     5.100
*34883-41-5 c1ccc(cc1)c2cc(cc(c2)Cl)Cl     5.410
*34883-43-7 c1ccc(c(c1)c2ccc(cc2)Cl)Cl     5.090
-34915-68-9 N#Cc1ccccc1(OCC(O)CNC(C)(C)C)     1.600
-34918-50-8 O=C(NC)COc1cccc(OCC(O)CNC(C)C)c1     0.350
*34919-98-7 O=C(NC)COc1ccccc1(OCC(O)CNC(C)(C)C)     1.360
*34932-78-0 O=C1N(c3ccc(cc3(C(=NC1)c2ccccc2(F)))I)C     3.140
*34933-71-6 Fc1ccc(cc1)SCCCN3CCC(O)(c2ccc(O)cc2)CC3     4.170
+34939-39-4 O=C(NC)COc1ccc(OCC(O)CNC(C)C)cc1     0.560
+34970-69-9 n1c[nH]cc1CCCCNC(NC)=S     0.390
+34974-00-0 n1ccccc1CCCCN     0.860
-34993-08-3 O=NN2CCOC(c1ccccc1)C2C     2.090
*35065-27-1 c2c(c1cc(c(cc1Cl)Cl)Cl)c(cc(c2Cl)Cl)Cl     7.750
*35065-28-2 c1cc(c(c(c1c2cc(c(cc2Cl)Cl)Cl)Cl)Cl)Cl     7.440
+35203-88-4 O=C(c1cccc(c1)S(=O)(=O)N)C     0.210
+35203-91-9 O=S(=O)(N)c2cccc1cccnc12     0.420
+35204-11-6 O=C(Nc1ccccc1[N+](=O)[O-])CN2CCCCC2     2.750
*35207-08-0 O=C(N)NS(=O)(=O)c1ccccc1     0.280
#35231-36-8 Oc1cc(c(OCCN(C)C)cc1C)C(C)C     2.930
+35256-85-0 O=C(N(Cc1ccccc1)C(C)C)C(C)(C)C     3.000
+35367-38-5 O=C(NC(=O)c1c(F)cccc1(F))Nc2ccc(cc2)Cl     3.880
*35367-40-9 O=C(NC(=O)c1c(F)cccc1(F))Nc2ccc(F)cc2     3.200
#35386-24-4 O(c1ccccc1N2CCNCC2)C     1.670
+35400-43-2 O(c1ccc(cc1)SC)P(OCC)(=S)SCCC     5.480
-35407-50-2 O=C(OC)Nc1ccc(OCC)cc1     2.150
-35413-85-5 O=C2OCC3(C=C)(CC(OC(=O)C(=C)C)C1C(=C)C(=O)OC1C3(C2(=C)))     1.560
*35480-26-3 O=C(OCc1cccc(OC)c1)C     2.020
-35488-92-7 O=C2N(c1ccc(cc1)[N+](=O)[O-])C(=O)CC2     0.460
-35509-27-4 N#Cc1cccc2cccnc12     1.390
#35520-41-3 N#CC=CN(C)C     0.470
+35531-88-5 O=C(O)C5N4C(=O)C(NC(=O)C(C(=O)Oc1ccc2c(c1)CCC2)c3ccccc3)C4SC5(C)(C)     3.770
-35554-44-0 n1ccn(c1)CC(OCC=C)c2ccc(cc2Cl)Cl     3.820
#35575-96-3 O=C2Oc1cc(cnc1N2CSP(=O)(OC)OC)Cl     1.050
*35580-76-8 O=C(NN)Nc1ccccc1Cl     0.450
#35607-66-0 O=C(OCC3=C(C(=O)O)N2C(=O)C(OC)(NC(=O)Cc1cccs1)C2SC3)N    -0.020
#35659-69-9 O=C1C(=C(C)SS1)C     1.730
#35681-63-1 O=[N+]([O-])c1ncn(c1I)C     1.000
*35687-42-4 O=[N+]([O-])c1[nH]c(nc1(OC))C     0.210
+35687-44-6 O=[N+]([O-])c1nc(n(c1(OC))C)C    -0.090
#35693-92-6 c1ccc(cc1)c2c(cc(cc2Cl)Cl)Cl     5.470
#35693-99-3 c1cc(c(cc1Cl)c2cc(ccc2Cl)Cl)Cl     6.090
*35694-04-3 c2c(c1cc(cc(c1Cl)Cl)Cl)c(c(cc2Cl)Cl)Cl     7.070
#35694-06-5 c1cc(cc(c1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl     7.440
#35694-08-7 c2c(c1cc(c(c(c1Cl)Cl)Cl)Cl)c(c(c(c2Cl)Cl)Cl)Cl     8.680
*35704-19-9 N#Cc1ccc(cc1)NC(=O)C     1.370
*35763-43-0 O=C(Nc1cccc(c1)[N+](=O)[O-])CN2CCCCC2     2.590
-35813-38-8 O=C(N(c1ccc(OC)cc1)C)C     0.720
-35822-46-9 O1c3cc(c(c(c3(Oc2c1c(c(c(c2Cl)Cl)Cl)Cl))Cl)Cl)Cl     8.200
+35834-26-5 O=CCC2CC(C(=O)C=CC3(OC3(C(C)C(OC(=O)CC(O)C(C)C2(OC1OC(C)CC(N(C)C)C1(O)))CC))(C))C     2.190
+35880-91-2 O=S(=O)(c1ccc(N)cc1)c2ccc(N)cc2(N)     0.380
-35889-00-0 O=C(O)Cc1ccc(cc1)C2CCCCC2     3.910
*35975-00-9 O=[N+]([O-])c2ccc1ncccc1c2(N)     1.610
#35990-32-0 O=C(NN1CC=CCC1)C     0.520
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#36070-79-8 O=C(N)c1nc(cnc1)Cl     0.280
*36070-86-7 O=C(N)c1nc(OC)cnc1     0.130
#36092-88-3 Nc2cc1ccccc1n2C     1.720
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*36164-42-8 O=C(Nc1ccc2cccnc2(c1))C     1.550
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*36405-75-1 O=C(N1CCCCC1)COc2ccccc2     1.810
*36505-84-7 O=C1N(C(=O)CC2(C1)(CCCC2))CCCCN4CCN(c3ncccn3)CC4     2.630
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*36627-56-2 O=C(Nc1cc(cc(c1)C)C)N(C)C     1.900
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#36637-18-0 O=C(Nc1c(cccc1C)C)C(N(CC)CCC)CC     3.690
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*36756-79-3 O=C(N(C(C)CC)C(C)CC)SCc1ccccc1     4.400
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-36874-67-6 N#CC(=NNc1cccc(c1)Cl)C(=O)OCC     3.940
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#36894-69-6 O=C(N)c1cc(ccc1(O))C(O)CNC(C)CCc2ccccc2     3.090
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#36975-20-9 O=C(c1c(nc(N)s1)C)CCN(C)C     1.470
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*37080-10-7 O=C(C=Cc1ccc(OCC)cc1)C     2.730
#37148-00-8 O=S2(=O)(NC(=Nc1cc(ccc12)Br)C)     1.370
-37148-02-0 O=S2(=O)(NC(=Nc1ccc(cc12)I)C)     1.610
#37148-03-1 O=S2(=O)(NC(=Nc1cc(ccc12)CC)C)     1.250
*37148-07-5 O=[N+]([O-])c1ccc2N=C(NS(=O)(=O)c2(c1))C     0.650
#37148-08-6 O=S2(=O)(NC(=Nc1cc(N)c(cc12)Cl)C)     0.630
*37148-09-7 O=C(Nc1cc2N=C(NS(=O)(=O)c2(cc1Cl))C)C     0.530
*37148-13-3 O=S2(=O)(NC(=Nc1c(cc(cc12)Cl)I)C)     1.810
*37148-19-9 O=S2(=O)(NC(=Nc1cc(ccc12)Cl)CCC)     2.040
*37148-20-2 O=S2(=O)(NC(=Nc1cc(ccc12)Cl)C(C)C)     2.000
#37148-21-3 O=S2(=O)(NC(=Nc1cc(ccc12)Cl)CC(C)C)     2.350
*37148-22-4 O=S2(=O)(NC(=Nc1ccc(cc12)Cl)C(C)CC)     2.470
*37148-24-6 O=S2(=O)(NC(=Nc1ccc(cc12)Cl)C3CCC3)     2.240
#37157-54-3 O=S2(=O)(NC(=Nc1ccc(cc12)Cl)CC(C)(C)C)     2.710
#37157-57-6 O=S2(=O)(NC(=Nc1cc(ccc12)Cl)CCl)     1.680
*37157-59-8 O=S2(=O)(NC(=Nc1cc(ccc12)Cl)C=CC)     1.960
#37157-71-4 O=S2(=O)(NC(=Nc1cc(ccc12)Cl)COC)     1.120
*37157-79-2 O=[N+]([O-])c2cc(cc1c2(N=C(NS1(=O)(=O))C))Cl     0.850
#37157-82-7 O=S2(=O)(NC(=Nc1ccc(cc12)S(=O)(=O)N(C)C)C)     0.320
#37157-85-0 O=S2(=O)(NC(=Nc1ccc(cc12)Cl)CCCC)     2.520
*37157-88-3 O=S2(=O)(NC(=Nc1ccccc12)C3CCCCC3)     2.200
*37157-89-4 O=S2(=O)(NC(=Nc1ccccc12)C3=CCCC3)     1.690
*37157-90-7 O=S2(=O)(NC(=Nc1ccccc12)C3CC=CC3)     1.530
*37157-91-8 O=S2(=O)(NC(=Nc1ccccc12)C3CC=CCC3)     2.050
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*37157-95-2 O=S2(=O)(NC(=Nc1ccccc12)c3cccs3)     1.680
*37157-96-3 O=S2(=O)(NC(=Nc1ccccc12)c3occc3)     1.060
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#37157-99-6 O=S2(=O)(N=C(N)Nc1cc(ccc12)Cl)     0.910
#37158-00-2 O=S2(=O)(NC(=Nc1cc(ccc12)Cl)CSCC)     2.260
*37163-41-0 O=C(Nc1ccc(F)cc1)CN2CCCCC2     2.700
#37174-09-7 FC(F)(F)CN(CC)CC     1.880
-37178-37-3 O=C(OCC)C(N)Cc1ccc(O)c(O)c1     0.280
-37183-26-9 O=C(Nc1ccccc1[N+](=O)[O-])c2ccccc2(O)     2.870
-37350-58-6 OC(COc1ccc(cc1)CCOC)CNC(C)C     1.880
#37385-07-2 O=[N+]([O-])c2cnc(N=C1N(C)CC(O)CN1C)s2     0.160
-37394-79-9 O=[N+]([O-])c2cnc(N=C1NCC(O)CN1)s2     0.740
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#37422-15-4 O=[N+]([O-])c2cnc(N1C(=NCC1)SC)s2     1.780
-37427-69-3 O=C(OCCN2C(=Nc1ncc([N+](=O)[O-])s1)SCC2)C     1.880
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-37595-73-6 O=S(=O)(Nc1ccc(cc1)C)C(F)(F)F     3.600
#37640-71-4 c1ccc(cc1)N(CCCN(CC)CC)C3Cc2ccccc2C3     4.860
#37680-65-2 c1ccc(c(c1)c2cc(ccc2Cl)Cl)Cl     5.550
*37680-66-3 c1ccc(c(c1)c2ccc(cc2Cl)Cl)Cl     5.760
#37680-73-2 c1cc(c(cc1Cl)c2cc(c(cc2Cl)Cl)Cl)Cl     6.800
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*37813-54-0 n1nc(ccc1SC)SC     1.850
*37865-86-4 O(c1ccc2cc[nH]c2(c1))CC     2.530
*37895-44-6 O=C(N)c1no[n+]([O-])c1C     0.030
-37933-88-3 O=C(N)C(NC(=O)C)C(C)C    -0.610
-37941-84-7 O=C(OCC)C(NC(=O)CNC(=O)CNC(=O)CCCCSc2ncnc1[nH]cnc12)CC(C)C     1.070
-37984-36-4 O=C(O)Cc2ccccc2(Nc1cccc(c1C)Cl)     4.640
*37989-04-1 n1ccccc1c2nc(N)c3ccccc3(c2)     2.740
#38035-81-3 O=C2Nc3ccccc3(C=C2(c1ccccc1))     2.990
-38064-90-3 O(c1ccc(c(OC)c1)C)C     2.760
#38087-61-5 O=C(O)C3N2C(=O)C(NC(=O)C(NC(=O)C)c1ccccc1)C2SC3(C)(C)     0.900
-38099-11-5 O=C1NC(=O)N(C=C1(N=NN(C)C))C2OC(CO)C(O)C2(O)    -1.820
*38103-61-6 O=C(N)c2ccc(OCCNCC(O)COc1ccccc1C)cc2     2.220
+38191-26-3 O=C(NN)Nc1ccccc1(O)     0.330
-38194-50-2 O=C(O)CC=2c3cc(F)ccc3(C(=Cc1ccc(cc1)S(=O)C)C=2C)     3.420
*38196-44-0 O=C1C=CC3(C(=C1)CCC2C4CC(C)C(OC(=O)CCCC)(C(=O)COC(=O)CCCC)C4(C)(CC(O)C23(F)))(C)     5.260
#38196-45-1 O=C1C=CC4(C(=C1)CCC3C4(C(=O)CC2(C)(C3(CCC2(OC(=O)CCCC)(C(=O)CO)))))(C)     3.820
*38212-33-8 c1cc(ccc1N2CCNCC2)Cl     2.010
-38212-89-4 O=C(O)C4N3C(=O)C(NC(=O)C(C(=O)Oc1ccccc1)c2ccccc2)C3SC4(C)(C)     3.140
#38291-82-6 O=C(NN)CCCC    -0.110
+38326-36-2 O=C(OCC)C1=CN=C2N(C1(=O))CCCC2     0.150
#38353-69-4 O=C(OCCOC(=O)C)c1ccccc1     1.850
#38363-40-5 OC(COc1ccccc1C2CCCC2)CNC(C)(C)C     4.150
#38367-19-0 O=C(Nc1cccc(c1)Cl)CN2CCCCC2     3.450
*38367-20-3 O=C(Nc1cccc(c1)C)CN2CCCCC2     2.970
#38367-22-5 O=C(Nc1ccc(cc1)[N+](=O)[O-])CN2CCCCC2     2.720
*38367-23-6 O=C(Nc1ccccc1Cl)CN2CCCCC2     2.760
*38379-99-6 c1cc(c(cc1Cl)c2c(ccc(c2Cl)Cl)Cl)Cl     6.550
*38380-01-7 c1cc(cc(c1c2cc(c(cc2Cl)Cl)Cl)Cl)Cl     7.210
*38380-02-8 c1cc(c(c(c1c2cc(ccc2Cl)Cl)Cl)Cl)Cl     6.850
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#38380-04-0 c2cc(c(c(c1cc(c(cc1Cl)Cl)Cl)c2Cl)Cl)Cl     7.280
*38380-05-1 c1cc(c(c(c1c2c(ccc(c2Cl)Cl)Cl)Cl)Cl)Cl     7.040
#38380-07-3 c1cc(c(c(c1c2ccc(c(c2Cl)Cl)Cl)Cl)Cl)Cl     7.310
*38380-08-4 c1cc(c(cc1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl     7.600
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#38411-22-2 c2cc(c(c(c1c(ccc(c1Cl)Cl)Cl)c2Cl)Cl)Cl     7.120
#38444-73-4 c1ccc(c(c1)c2c(cccc2Cl)Cl)Cl     5.480
*38444-77-8 c2cc(c(c1ccc(cc1)Cl)c(c2)Cl)Cl     5.750
#38444-78-9 c1ccc(c(c1)c2cccc(c2Cl)Cl)Cl     5.310
*38444-81-4 c1cc(cc(c1)Cl)c2cc(ccc2Cl)Cl     5.760
#38444-84-7 c1cc(cc(c1)Cl)c2cccc(c2Cl)Cl     5.570
*38444-85-8 c2cc(c1ccc(cc1)Cl)c(c(c2)Cl)Cl     5.420
#38444-86-9 c1ccc(c(c1)c2ccc(c(c2)Cl)Cl)Cl     5.870
*38444-87-0 c1cc(cc(c1)Cl)c2cc(cc(c2)Cl)Cl     5.810
#38444-90-5 c1cc(ccc1c2ccc(c(c2)Cl)Cl)Cl     5.900
*38444-93-8 c2cc(c1cccc(c1Cl)Cl)c(c(c2)Cl)Cl     6.180
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-38557-71-0 n1cc(nc(c1)Cl)C     1.040
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-38603-64-4 O=C(NC)NCCSCc1[nH]cnc1C    -0.060
*38604-70-5 O=C(N(Nc1ccccc1)C)C     1.310
+38695-60-2 O=S(=O)(c1cccs1)C     0.380
*38696-40-1 C1=C(C(=S)SS1)CCC     3.180
#38717-44-1 n1nc(cc(c1)N(C)C)N(C)C     0.840
-38726-90-8 [N-]=[N+]=CC(=O)NCC(=O)NC    -0.870
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*38727-55-8 O=C(OCC)CN(C(=O)CCl)c1c(cccc1CC)CC     3.600
-38776-76-0 OC2CC1C(C)C4CCC3C(O)C4(CC(O)C1(O)C2(C)(C))(CC3(O)(C))     1.510
*38941-33-2 N(=C1NCCN1)c2c(cc(cc2Br)Br)Br     2.750
-38954-41-5 O=C(NC2CC2(c1ccccc1))C     1.430
*39000-84-5 O=C(Nc1c(cccc1C)C)C(N(CC)CC)C     2.730
*39001-02-0 o1c3c(c2c1c(c(c(c2Cl)Cl)Cl)Cl)c(c(c(c3Cl)Cl)Cl)Cl     8.600
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-39076-18-1 O=C(OC)Nc1cccc(c1)C     2.290
*39080-46-1 O=C1C(=CN=C2C=CC=C(N12)C)C     1.260
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#39080-57-4 O=C1C(=CN=C2C=CC=CN12)C     0.770
*39080-62-1 O=C(OCC)C1=CNC2N(C1(=O))CCCC2     0.570
#39115-94-1 O=C(NN)c1cccc(c1)I     1.530
#39115-95-2 O=C(NN)c1ccc(cc1)I     1.550
*39115-96-3 O=C(NN)c1cccc(c1)Br     1.260
#39123-39-2 O=C(OCC)c1cnncc1     0.230
*39170-83-7 OC1C(C)CCCC1(C)     2.280
#39190-66-4 N(CCC)CC(C)C     2.070
*39190-67-5 N(CCC)C(C)CC     1.910
#39201-78-0 O(c1cc(cc(OC)c1(OCCC))CCN)C     1.700
-39201-82-6 O(c1cc(cc(OC)c1(OCC))CCN)C     1.110
-39209-88-6 n1cc(nc2ccccc12)OC     2.310
-39227-53-7 O1c3ccccc3(Oc2c1cccc2Cl)     4.750
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+39227-58-2 O1c3ccccc3(Oc2c1c(cc(c2Cl)Cl)Cl)     6.350
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*39512-51-1 c1ccc(c(c1)N2CCNCC2)C     2.140
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#39515-51-0 O=Cc2cccc(Oc1ccccc1)c2     3.380
-39552-01-7 O=C(c1oc2c(OCC(O)CNC(C)C)cccc2(c1))C     2.020
-39617-16-8 O=C(NCc1ccc(OCC(O)CNC(C)C)cc1)C     0.320
*39635-34-2 c1c(cc(c(c1Cl)Cl)Cl)c2cc(cc(c2Cl)Cl)Cl     7.470
#39635-35-3 c1c(cc(cc1Cl)Cl)c2cc(c(c(c2Cl)Cl)Cl)Cl     7.430
#39638-51-2 O=C(OCCC)C(N)Cc1ccc(O)c(O)c1     0.760
+39640-62-5 O=C(N)Cc1ccncc1    -0.650
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#39791-38-3 O=C(OC3(C(=O)CO)(CCC2C4CCC1=CC(=O)CCC1(C)C4(C(=O)CC23(C))))C     2.450
*39807-15-3 O=C1OC(=NN1c2cc(OCC#C)c(cc2Cl)Cl)C(C)(C)C     3.950
-39824-09-4 OCC1OC(OCCCC)C(O)C(O)C1(O)    -1.040
-39824-10-7 OCC1OC(OCCCCC)C(O)C(O)C1(O)    -0.420
*39824-11-8 OCC1OC(OCCCCCC)C(O)C(O)C1(O)     0.160
*39835-28-4 O=[N+]([O-])c1ccc2oncc2(c1)     1.460
#39845-47-1 C#CC3(O)(CCC2C4CCc1cc(O)ccc1C4(C(CC)CC23(C)))     4.280
*39856-64-9 O=C(OCc1coc(c1)Cc2ccccc2)C     3.240
#39860-12-3 n1c(N)n(c2ccc(cc12)C)C     1.470
*39880-77-8 O=C(NC)c1cccs1     0.840
-39923-25-6 O=C1c2ccccc2(N=NN1CSP(=O)(OCC)OCC)     1.630
*39928-74-0 O=Cc1cnc(n1C)[N+](=O)[O-]    -0.100
-39938-79-9 O=C(Nc1cccc(N)c1)N(C)C    -0.100
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-39961-07-4 O=C(N)Nc1ccc(cc1)C(O)C(NC(=O)C(Cl)Cl)CO    -0.600
*39965-42-9 O=C(C=Cc1oc(cc1)[N+](=O)[O-])NC(C)(C)C     2.330
-40016-42-0 O=[N+]([O-])c2cnc(N1C(NCC1)=S)s2     1.700
#40026-24-2 O=C(O)C2Oc1ccc(cc1CC2)Cl     2.400
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*40027-73-4 O=C(NC(CO)C(O)c1ccc(cc1)[N+](=O)[O-])CI     1.030
#40065-00-7 FC(F)(F)c2ccccc2(N=C1NCCN1)     1.420
#40065-09-6 N(=C1NCCN1)c2c(cc(cc2Cl)Br)Cl     2.660
+40089-90-5 n1ccc(cc1)CCCCCCC     5.000
-40117-28-0 [O-][N+](=Cc1ccc(OC)cc1)C(C)(C)C     1.210
-40117-29-1 [O-][N+](=Cc1ccc(cc1)C)C(C)(C)C     1.740
*40186-72-9 c2c(c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c(c(c(c2Cl)Cl)Cl)Cl     9.140
*40228-90-8 O=C(O)CCCCCCc1ccccc1     3.630
#40246-14-8 O=C1OCC(=C1)C6CCC7(O)(C8CCC5CC(OC4OC(C)C(OC3OC(C)C(OC2OC(C)C(O)C(OC(=O)C)C2)C(O)C3)C(OC(=O)C)C4)CCC5(C)C8(CC(O)C67(C)))     2.450
*40256-75-5 O=C(NCCN(CC)CC)c1cc(ccc1(OC))Cl     3.110
-40257-94-1 N#CC(C#N)=NNc1ccc(cc1)C     3.200
#40262-48-4 N#Cc1nc(cnc1)N(C)C     1.120
*40262-54-2 O=C(OC)c1nc(cnc1)N(C)C     0.900
*40262-55-3 O=C(N)c1nc(cnc1)N(C)C     0.380
+40274-67-7 O=C(O)c1ccc2Oc3ccccc3(C(=O)c2(c1))     3.120
#40279-26-3 n1c2ccccc2(ccc1SC)     3.040
#40295-80-5 OC(c1ccc2ccccc2(c1))C     2.680
*40297-47-0 O=C(Nc1cccc(OC)c1)CN2CCCCC2     2.710
-40321-76-4 O1c3cc(c(cc3(Oc2c1cc(c(c2Cl)Cl)Cl))Cl)Cl     6.640
*40361-79-3 O=C(OC)c1cnc(n1C)[N+](=O)[O-]     0.510
#40427-75-6 OCC1OC(OCCCCCCCC)C(O)C(O)C1(O)     1.460
-40487-42-1 O=[N+]([O-])c1cc(c(c(c1(NC(CC)CC))[N+](=O)[O-])C)C     5.180
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*40673-68-5 O=C(c1ccccc1(NCCO))C     1.590
*40725-71-1 O=P(N(C)C)(N(C)C)N1CCCC1     0.820
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#40852-07-1 n1cc(cc2nc([nH]c12)SC)Cl     2.390
*40861-87-8 O=C1C=C(OC(=C1(O))CCC)C     1.400
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*40929-50-8 O=C(OCC)c1cncnc1     0.520
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-41020-77-3 O=C1OC4(CC1)(CCC3C5C(C(=O)OCC)CC2=CC(=O)CCC2(C)C5(CCC34(C)))     2.540
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-41078-01-7 O=C1NC(=O)N(c2[nH]cnc12)CC    -0.110
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-41078-03-9 O=C1NC(=O)N(c2[nH]cnc12)CCCC     0.840
-41083-11-8 n1cnn(c1)[Sn](C2CCCCC2)(C3CCCCC3)C4CCCCC4     5.300
-41100-45-2 NC13(CC2CC(C1)CC(CC)(C2)C3)     3.400
*41107-56-6 O=C1C=CN(C(=O)N1)C2OC(CO)C(F)C2    -0.490
#41110-33-2 O=C(OC)c1ncc(nc1)C     0.170
#41110-34-3 O=C(OCC)c1ncc(nc1)C     0.610
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*41110-39-8 O=C(OCC)c1nc(cnc1)C     0.510
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*41198-08-7 O=P(Oc1ccc(cc1Cl)Br)(OCC)SCCC     4.680
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*41229-10-1 n1cnc(c2ccccc12)N3CCCCC3     2.920
*41394-05-2 O=C1C(=NN=C(N1(N))C)c2ccccc2     0.830
*41410-39-3 N#CNC(=N)Nc1ccccc1     1.050
#41411-63-6 c1cc(ccc1c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl     7.310
*41451-75-6 O=C(OC3C(=O)OC2CC1C(=C(O)C(=O)CC1(C)C5C(O)C(O)C4(OCC25(C34))(C(=O)OC))C)C=C(C)C(C)C     1.660
*41464-39-5 c2cc(c1cc(ccc1Cl)Cl)c(c(c2)Cl)Cl     5.810
*41464-40-8 c1cc(cc(c1c2cc(ccc2Cl)Cl)Cl)Cl     6.220
#41464-49-7 c2cc(c1cc(cc(c1)Cl)Cl)c(c(c2)Cl)Cl     6.170
#41464-51-1 c2cc(c1cc(c(cc1Cl)Cl)Cl)c(c(c2)Cl)Cl     6.670
+41483-43-6 O=S(=O)(Oc1nc(nc(c1CCCC)C)NCC)N(C)C     2.700
*41532-81-4 O(c1ccccc1)CCOC     1.730
*41536-80-5 n1cc(nc(N)c1)N    -0.450
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#41643-81-6 O=C(OCC)COc1cccc2ccccc12     2.900
#41656-75-1 O=CNc1ccc(cc1)C(=O)C     0.940
-41708-72-9 O=C(Nc1c(cccc1C)C)C(N)C     0.760
#41744-40-5 O=C(O)C3N2C(=O)C(NC(=O)C(c1ccccc1)S(=O)(=O)O)C2SC3(C)(C)     0.590
+41859-85-2 O=C(NCc1ccc(O)cc1)c2ccccc2     1.870
+41941-66-6 O=P4(O)(OCC5OC(n1c3ncnc(N)c3(nc1Sc2ccc(cc2)Cl))C(O)C5(O4))    -0.980
-41992-17-0 O=C1CC[Ge](CC)(CC)CC1     3.320
+42013-74-1 O=N1C(C)(C)CC(N(C)CCO)CC1(C)(C)     0.530
-42103-65-1 O=C(O)C=COc1ccccc1     2.270
*42116-76-7 O=[N+]([O-])c1cnc(n1CCNC(OC)=S)C     1.150
+42126-84-1 c1ccc2c(c1)c3ccc4C=CCc5ccc2c3c45     5.780
#42135-22-8 O=C2c1ccccc1c3cc(ccc23)[N+](=O)[O-]     3.060
*42144-78-5 n1c(OCC)cccc1Cl     2.550
+42175-93-9 O=C(NCc1ccccc1)CN2CCCC2     1.690
-42200-33-9 OC(COc1cccc2c1CC(O)C(O)C2)CNC(C)(C)C     0.810
*42270-37-1 n1ccsc1N2CCNCC2     0.610
-42288-41-5 O=C(O)COc1ccc(cc1)S(=O)(=O)C     0.060
-42307-14-2 O=[N+]([O-])c1cncn1CC#C     0.520
*42322-29-2 O=C(Oc1cccc2cccnc12)OCC     1.730
+42327-99-1 O=C(C)C(C)CN1CCCCC1     1.280
+42346-68-9 O=C(O)C1CC(=O)N(C)C1    -1.500
-42464-80-2 O=C(Nc2cccc1ncccc12)C     0.710
#42471-28-3 O=NN(C(=O)NCc1cnc(nc1(N))C)CCCl     0.390
+42509-80-8 n1c(nn(c1Cl)C(C)C)OP(OCC)(OCC)=S     3.820
*42548-73-2 O=C(N)c1ccc(N=NN(O)C)cc1    -0.220
-42558-93-0 O=NN(C(=O)NC1CCC(C(=O)O)CC1)CCCl     1.610
-42576-02-3 O=C(OC)c2cc(Oc1ccc(cc1Cl)Cl)ccc2[N+](=O)[O-]     4.480
-42583-67-5 O=C(NC(CO)C(O)c1ccc(cc1)[N+](=O)[O-])C(F)(F)F     1.070
+42585-33-1 O=N1C(C)(C)CC(NC)CC1(C)(C)     0.840
-42609-73-4 O=C(NC(c1ccccc1)(C)C)N(c2ccccc2)C     3.020
+42755-32-8 n1nc(sc1C)SCc2ccccc2     2.350
*42835-25-6 O=C(O)C3=CN2c1c(cc(F)cc1CCC2C)C3(=O)     1.600
-42839-04-3 N#Cc1ncncc1    -0.080
+42839-08-7 O=C(OCC)c1ncccn1    -0.310
#42865-65-6 O=C(Nc1cccc(c1)C(=O)C)N(C)C     0.950
*42874-01-1 O=[N+]([O-])c2ccc(Oc1ccc(cc1Cl)C(F)(F)F)cc2     4.540
#42874-03-3 O=[N+]([O-])c2ccc(Oc1ccc(cc1Cl)C(F)(F)F)cc2(OCC)     4.730
#42924-53-8 O=C(C)CCc1ccc2cc(OC)ccc2(c1)     3.080
+43013-70-3 O=C(OCC)C=COc1ccccc1     3.180
+43032-67-3 O=S(=O)(c1cccc(OC)c1)C     0.760
*43121-43-3 O=C(C(Oc1ccc(cc1)Cl)n2ncnc2)C(C)(C)C     2.770
#43170-88-3 O=C(OCC)CCC(NC(=O)c1ccc(cc1)N(C)Cc2nc3c(nc2)nc(nc3(N))N)C(=O)OCC     0.980
+43170-96-3 n1c(cn2c1CCCC2)CCN     0.590
+45810-14-8 O=C(Nc1cncnc1)C    -0.220
+46061-25-0 O=NN1CCC(CC1)C(C)(C)C     2.540
#46114-16-3 NC(Cc1ccccc1)C(C)C     2.590
-46209-39-6 n1cnn(c1)Cc2ccc(cc2)Cl     1.840
+46348-76-9 O=C(C=C)NCCCN1CCOCC1    -0.530
#46781-41-3 N=1C(=NC(N(C=1N)c2ccc(cc2)I)(C)C)N     1.390
+46833-92-5 O=C(NC(=N)N)Nc1ccc(c(c1)Cl)[N+](=O)[O-]     1.790
#47071-11-4 FC(F)(F)c1ccc(cc1)N2C(=NC(=NC2(C)C)N)N     1.220
-47082-97-3 C#CCOc1ccccc1(OCC(O)CNC(C)(C)C)     2.320
+47141-42-4 O=C2c1cccc(OCC(O)CNC(C)(C)C)c1CCC2     2.400
-49540-85-4 O=C(Oc1ccc(N=C=S)cc1)c2ccccc2     4.900
#49547-83-3 o1cccc1CCCN(C)C     2.080
*49558-02-3 O=[N+]([O-])c1no[n+]([O-])c1C     0.780
-49561-47-9 O=[N+]([O-])c2oc(C=Cc1nccs1)cc2     1.970
+49606-44-2 O=C1N(c3ccc(cc3(C(=NC1)c2ccccc2(F)))Cl)CC(F)(F)F     3.360
+49648-35-3 O=C(NC(CO)C(O)c1ccc(cc1)[N+](=O)[O-])C(C)Cl     0.980
-49648-37-5 O=C(NC(CO)C(O)c1ccc(cc1)[N+](=O)[O-])C(F)F     0.420
-49648-38-6 O=C(NC(CO)C(O)c1ccc(cc1)[N+](=O)[O-])CF     0.150
-49648-42-2 O=C(NC(CO)C(O)c1ccc(cc1)[N+](=O)[O-])C(Br)(Br)Br     2.170
+49648-47-7 O=C(NC(CO)C(O)c1ccc(cc1)[N+](=O)[O-])Cc2ccccc2     1.520
-49648-48-8 N#CC(C(=O)NC(CO)C(O)c1ccc(cc1)[N+](=O)[O-])c2ccccc2     1.470
-49648-49-9 O=C(NC(CO)C(O)c1ccc(cc1)[N+](=O)[O-])C(CC)CC     1.710
-49648-50-2 O=C(NC(CO)C(O)c1ccc(cc1)[N+](=O)[O-])C(C)(C)C     1.330
-49648-53-5 O=C(NC(CO)C(O)c1ccc(cc1)I)C(Cl)Cl     2.220
+49648-64-8 O=C(NC(CO)C(O)c1ccc(cc1)c2ncccc2)C(F)(F)F     1.310
*49739-37-9 [O-][n+]1onc(c1Sc2ccccc2)C     2.740
*49739-38-0 O=S(=O)(c1no[n+]([O-])c1C)CC     0.650
#49739-39-1 O=S(=O)(c1nonc1C)CC     0.920
#49739-41-5 O=S(=O)(c1no[n+]([O-])c1C)c2ccccc2     2.030
-49739-42-6 O=S(=O)(c1nonc1C)c2ccccc2     2.360
-49739-43-7 O=S(=O)(c1ccccc1)c2c(no[n+]2([O-]))C     2.260
+49845-48-9 n1cc(c(nc1N)N)Cc2cc(OC)c(c(OC)c2)C     2.140
*50267-50-0 O=C2C1=C(CCCC1)SS2     2.400
#50275-23-5 n1onc(c1C)Sc2ccccc2     2.920
+50285-70-6 O=NN(C(=O)N(CC)CC)CC     1.540
+50285-71-7 O=NN(C(=O)N(C)C)CC     0.710
+50285-72-8 O=NN(C(=O)N(CC)CC)C     1.110
#50342-50-2 O=C(N)c1oc2ccccc2(c1)     1.540
#50375-10-5 O(c1c(ccc(c1Cl)Cl)Cl)C     3.640
+50394-27-9 O=C1OC4(CC1)(CCC3C6CCC2=CC(=O)CCC2(C)C56(OC5(CC34(C))))     1.890
*50397-65-4 O=C(OC)CS(=O)(=O)c1ccc(cc1)Br     1.520
*50405-18-0 O=C(NN)NCCCCC    -0.040
-50405-44-2 O=C1OC(C)C(C)C(O)C1C     0.360
*50463-48-4 O=C(O)CCc2ccc(OCc1ccccc1)cc2     3.310
*50471-44-8 O=C1OC(C=C)(C(=O)N1c2cc(cc(c2)Cl)Cl)C     3.100
#50512-35-1 O=C(OC(C)C)C(C(=O)OC(C)C)=C1SCCS1     2.880
#50531-51-6 N(=C1NCCN1)c2cc(OC)ccc2(OC)     0.970
+50550-65-7 O=NN1C(=O)CCCC1    -1.050
-50563-36-5 O=C(N(c1c(cccc1C)C)CCOC)CCl     2.170
+50574-87-3 O=C(N1CCOCC1)COc2ccc(cc2)N3C(=NC(=NC3(C)C)N)N    -1.180
*50585-76-7 O=S(=O)(Nc1ccc(cc1)Cl)CF     2.250
+50585-77-8 O=S(=O)(Nc1ccc(cc1)c2ccccc2)C(F)(F)F     4.970
+50590-05-1 O=[N+]([O-])c1c(cc(OP(OC)(OC)=S)cc1C)C     3.890
-50590-06-2 O=[N+]([O-])c1c(cc(OP(=O)(OC)OC)cc1C)C     2.570
*50594-66-6 O=C(O)c2cc(Oc1ccc(cc1Cl)C(F)(F)F)ccc2[N+](=O)[O-]     3.700
*50594-67-7 O=C(OC)c2cc(Oc1ccc(cc1Cl)C(F)(F)F)ccc2[N+](=O)[O-]     4.260
*50615-69-5 OCC1OC(C(O)C(O)C1(O))SCCCCCCC     1.500
-50615-70-8 OCC1OC(C(O)C(O)C1(O))SCCCc2ccccc2     0.380
*50618-71-8 O=C(NS(=O)(=O)c1ccccc1)N(CC)CC     0.990
-50629-82-8 O=C2C=C3C(F)CC1C4CC(C)C(O)(C(=O)CO)C4(C)(CC(O)C1(F)C3(C=C2Cl)C)     2.580
#50693-98-6 O=C(OC)CSc1ccccc1[N+](=O)[O-]     1.880
+50700-61-3 O=C1C=CN(C=C1(O))C    -0.700
#50702-39-1 O=S(=O)(N)c1cccc(c1)I     1.580
+50728-06-8 O=P(OCC)(CC)SCCSCC     2.030
+50780-68-2 O=C(OCCC)C(C(=O)OCCC)=C1SCCS1     3.350
-50780-69-3 O=C(OCCCC)C(C(=O)OCCCC)=C1SCCS1     4.600
-50780-72-8 O=C(OC(C)(C)C)C(C(=O)OC(C)(C)C)=C1SCCS1     4.010
+50780-76-2 O=C(OCC)C(C(=O)OC(C)C)=C1SCCS1     2.900
+50782-69-9 O=P(OCC)(C)SCCN(C(C)C)C(C)C     2.090
*50785-22-3 O=C(OCC(=O)N)c1ccccc1(OC(=O)C)     0.220
+50785-24-5 O=C(OCC(=O)OCC)c1ccccc1(OC(=O)C)     1.670
*50789-46-3 O=C(NC)c2cccc(Oc1ccccc1)c2     2.860
#50832-71-8 O=[N+]([O-])c2oc(C=Cc1nnc[nH]1)cc2     1.100
+50846-57-6 O=C(NCCn1c(ncc1[N+](=O)[O-])C)C    -0.470
*50868-74-1 O=C(Nc1cccc(OC)c1C)C     1.130
#50916-16-0 O=C(Nc1cccc(c1)C)Cc2ccccc2     3.140
#50916-19-3 O=C(Nc1cccc(OC)c1)Cc2ccccc2     2.860
*50916-21-7 O=C(Nc1ccc(OC)cc1)Cc2ccccc2     2.490
+50917-19-6 O=C1C(=NN=C(N1(N))N2CCOCC2)C(C)C     0.490
-50917-22-1 O=C1C(=NN=C(N1(N))SCC)C(C)C     1.520
-50917-23-2 O=C1C(=NN=C(N1(N))SCCC)C(C)C     2.120
-50917-24-3 O=C1C(=NN=C(N1(N))SC(C)C)C(C)C     2.060
-50917-25-4 O=C1C(=NN=C(N1(N))SCCCC)C(C)C     3.210
*51008-91-4 O=C1OCC(=C1)C4C(OC(=O)C)CC5(O)(C6CCC3CC(OC2OC(C)C(OC(=O)C)C(OC)C2)CCC3(C)C6(CCC45(C)))     2.950
-51012-32-9 O=C(NCCN(CC)CC)c1cc(ccc1(OC))S(=O)(=O)C     0.900
*51022-76-5 O=[N+]([O-])c1cnc(n1CCNC(OC)=S)CC     1.460
#51048-00-1 O=C(O)C1Oc2ccccc2(C(=O)C1)     1.260
+51055-31-3 O=C(NCCC)c1cnccc1     0.660
*51074-95-4 O=C(Oc1ccc(cc1)C(=O)N)C     0.270
+51092-19-4 N#CC4CC1=CC(=O)CCC1(C)C5CCC3(C)(C(CCC23(OC(=O)CC2))C45)     1.670
-51114-25-1 O=C(OCC)CN(C(=O)CCl)c1ccccc1Cl     2.300
-51114-26-2 O=C(OCC)CN(c1ccccc1)C(=O)CCl     1.600
*51152-91-1 OC5(CCN4CC3c1ccccc1CCc2cccc(c23)C4C5)C(C)(C)C     5.200
+51170-56-0 O=C(OCc1ccccc1)N(CC)CC     2.930
+51207-31-9 o2c1cc(c(cc1c3cc(c(cc23)Cl)Cl)Cl)Cl     6.530
-51218-45-2 O=C(N(c1c(cccc1CC)C)C(C)COC)CCl     3.020
#51218-49-6 O=C(N(c1c(cccc1CC)CC)CCOCCC)CCl     4.080
+51220-06-5 N#Cc1ccc(cc1)C=CC(=O)C     1.640
*51234-28-7 O=C(O)C(c1ccc2oc(nc2(c1))c3ccc(cc3)Cl)C     3.230
+51235-04-2 O=C1N=C(N(C(=O)N1C2CCCCC2)C)N(C)C     1.850
-51246-73-2 O=C(c1ccncc1)c2ccccc2(OC)     1.860
+51246-76-5 O=C(c1ccncc1)c2ccc(cc2)S(=O)(=O)N     0.560
-51246-77-6 O=C(c1ccncc1)c2ccc(O)cc2     1.370
*51246-79-8 O=C1N=C(N)C=CN1C2OC(CO)C(F)C2    -0.890
-51264-00-7 n1c[nH]c(c1CCCCNC(NC)=S)C     0.850
#51264-74-5 O=Cc1ccc(OCCOC(=O)CC)c(OC)c1     1.330
#51307-86-9 O=C1Nc3ccc(cc3(C(=NC1)c2ccccc2(F)))CC     2.920
*51308-54-4 n2cccc(N=C(SCc1ccc(cc1)C(C)(C)C)SCCCC)c2     7.000
-51338-10-4 O=C(O)COc2ccc(Oc1ccc(cc1Cl)Cl)cc2     4.510
#51338-27-3 O=C(OC)C(Oc2ccc(Oc1ccc(cc1Cl)Cl)cc2)C     4.620
-51344-12-8 O(c1ccc(OCCN(C)C)cc1)C     1.230
#51344-14-0 O(c1ccc(cc1)C)CCN(C)C     2.170
+51422-77-6 O=C(OC)Nc1cccc(OC)c1     1.920
+51450-97-6 O=C2ON=C(C2(=NNc1ccccc1Cl))C     2.600
*51460-47-0 O=C(N)c1ccsc1     0.500
-51466-74-1 O(c1ccccc1)[Si]23(OCCN(CCO2)CCO3)    -0.300
+51466-75-2 O(c1ccc(cc1)C)[Si]23(OCCN(CCO2)CCO3)     0.080
-51466-76-3 O(c1ccc(cc1)Cl)[Si]23(OCCN(CCO2)CCO3)     0.600
*51527-19-6 O=C(O)Cc2c(c1cc(ccc1s2)Cl)C     3.920
#51543-29-4 O=S(=O)(c1ccc(N)cc1)N(c2ncccc2)C     1.300
-51575-56-5 OCC1OC(C(O)C(O)C1(O))SCCCCCC     0.860
#51581-33-0 O=C(Oc1cccnc1[N+](=O)[O-])N(C)C     0.540
#51581-34-1 O=C(Oc1cccnc1Cl)N(C)C     1.040
*51581-35-2 O=C(Oc1cccnc1Br)N(C)C     1.140
#51581-36-3 O=C(Oc1cccnc1I)N(C)C     1.260
+51596-10-2 O=C3OC2CC(OC1(OC(C)C(C)CC1)C2)CC=C(C)CC(C=CC=C4COC5C(O)C(=CC3C45(O))C)C     5.300
+51596-11-3 O=C3OC2CC(OC1(OC(CC)C(C)CC1)C2)CC=C(C)CC(C=CC=C4COC5C(O)C(=CC3C45(O))C)C     5.900
*51630-58-1 N#CC(OC(=O)C(c1ccc(cc1)Cl)C(C)C)c3cccc(Oc2ccccc2)c3     6.200
#51688-32-5 O=S(=O)(c1ccc(N)cc1)c2ccc(cc2)N(CC)CC     3.000
*51688-73-4 O=C(Nc1ccc(cc1CC)Br)C     2.270
*51707-42-7 O=C(NN)Nc1cccc(c1)Cl     0.830
#51740-69-3 O=C1OCC(=C1)C6CCC7(O)(C8CCC5CC(OC4OC(C)C(OC3OC(C)C(OC2OC(C)C(OC)C(O)C2)C(O)C3)C(O)C4)CCC5(C)C8(CC(OC(=O)C)C67(C)))     2.870
*51753-57-2 O=C1Nc3ccc(cc3(C(=NC1)c2ccccc2Cl))Br     3.300
-51754-90-6 O=P(N(C)C)(N(C)C)N(CC)CC     0.660
+51803-78-2 O=[N+]([O-])c2ccc(NS(=O)(=O)C)c(Oc1ccccc1)c2     2.600
*51892-26-3 O(c1ccccc1)c2ccc(cc2Cl)Cl     4.930
#51908-16-8 c2c(c1cc(c(cc1Cl)Cl)Cl)c(c(cc2Cl)Cl)Cl     7.120
*51939-71-0 O=C(O)C2Oc1ccccc1CC2     1.900
-51940-44-4 O=C(O)C1=CN(c2nc(ncc2(C1(=O)))N3CCNCC3)CC    -2.150
*51963-47-4 O=C(NNC(C)C)C(Oc1ccccc1)C     1.390
#51963-48-5 O=C(NNC(C)C)COc1ccccc1Cl     1.820
*51963-49-6 O=C(NNC(C)C)COc1cccc(c1)Cl     1.910
*51963-50-9 O=C(NNC(C)C)C(Oc1ccccc1Cl)C     2.000
#51963-51-0 O=C(NNC(C)C)C(Oc1cccc(c1)Cl)C     2.180
*51963-52-1 O=C(NNC(C)C)C(Oc1ccc(cc1)Cl)C     2.140
#51963-53-2 O=C(NNC(C)C)C(Oc1ccccc1)(C)C     1.880
#51994-35-5 O=C(O)CCCC(=O)c1ccc(cc1)c2ccccc2     3.350
-52019-05-3 O=NN(C(=O)NC1C(O)COC(OC)C1(O))C    -1.080
-52019-10-0 O=NN(C(=O)NC1C(O)C(OC)OC(CO)C1(O))C    -1.140
*52019-60-0 O=C(NNC(C)C)COc1ccccc1     1.240
-52049-26-0 O=NN(C(=O)NC1CCC(O)CC1)CCCl     1.060
#52067-44-4 O=P(OC)(NC(C)(C)C)SC     0.960
+52067-48-8 O=P(OC)(NCC)SC     0.070
*52067-49-9 O=P(OC)(NCCCC)SC     0.940
#52067-50-2 O=P(OC)(NC(C)CC)SC     0.950
#52067-51-3 O=P(OC)(NCC(C)C)SC     0.970
+52067-52-4 O=P(OC)(NCCCCCC)SC     1.110
#52092-59-8 Oc1c(OC)c(OC)c(O)c(OC)c1(OC)     0.390
#52093-77-3 O=C(NNCC)COc1ccccc1     1.000
*52093-78-4 O=C(NNCc1ccccc1)COc2ccccc2     2.160
*52093-79-5 O=C(NNC(c1ccccc1)C)COc2ccccc2     2.460
#52102-38-2 O=C(NC)NS(=O)(=O)c1ccccc1     0.440
+52102-41-7 O=C(NC(C)(C)C)NS(=O)(=O)c1ccccc1     1.950
*52102-43-9 O=C(NC)NS(=O)(=O)c1ccc(cc1)Cl     1.160
+52113-78-7 O=C(OCC(C)C)N(C)C     2.000
#52121-41-2 O=C(Nc1ccc(c(c1)CC)Br)C     3.330
-52128-35-5 n1c(nc2ccc(c(c2(c1N))C)CNc3cc(OC)c(OC)c(OC)c3)N     2.550
*52189-36-3 O=C(OC)c1cccc(c1)NC(=O)C     1.460
*52190-69-9 O=C(NNC(N)=S)c1ccc2OCOc2(c1)     0.210
-52222-71-6 n1cc(c[nH]1)CCCCC     2.960
+52237-19-1 O=C(O)CC(c1ccc(F)cc1)CN    -1.600
#52248-39-2 O=C(O)C4N3C(=O)C(NC(=O)c1c(noc1C)c2c(cccc2Cl)Cl)C3S(=O)C4(C)(C)     2.570
-52251-71-5 c1ccc2cc3cc(ccc3(cc2(c1)))CC     5.850
-52298-71-2 OCCN(c1nc(nc(n1)N(C)C)N(C)C)C     1.960
#52303-69-2 O=C(OC(C)C)C(C(=O)OC(C)C)=C1SCCS1(=O)     1.600
*52315-07-8 N#CC(OC(=O)C1C(C=C(Cl)Cl)C1(C)(C))c3cccc(Oc2ccccc2)c3     6.040
+52320-85-1 O=NN(C(=O)NC(C(=O)O)CCC(=O)O)CCCl     0.600
-52320-87-3 O=NN(C(=O)NC(C(=O)O)(C)C)CCCl     1.740
+52320-88-4 O=NN(C(=O)NC1(C(=O)O)(CCCC1))CCCl     2.010
*52322-80-2 O(c1ccccc1)c2cc(c(cc2Cl)Cl)Cl     5.440
-52329-50-7 O=C(N)C(NC(=O)C(NC(=O)C)Cc1ccc(O)cc1)Cc2ccccc2     0.540
+52386-94-4 O=C(O)CNC(=O)c1cccc(c1)I     1.880
-52387-57-2 O=C(NCNCC)c1ccccc1     0.560
+52387-58-3 O=C(NCNCC(C)C)c1ccccc1     1.730
#52398-34-2 C12(=C(CCCCCC1)SSC2=S)     3.750
+52416-13-4 N(=NN(C)C)c1ccccc1SC     3.130
-52416-14-5 N(=NN(C)C)c1cccc(c1)SC     2.980
*52468-60-7 Fc1ccc(cc1)C(c2ccc(F)cc2)N4CCN(CC=Cc3ccccc3)CC4     5.780
+52485-79-7 Oc7ccc6c2c7(OC3C1(OC)(CCC4(CC1(C(O)(C)C(C)(C)C))(C(N(CCC234)CC5CC5)C6)))     4.980
+52514-89-3 C1=C(CC)SSC1=S     2.310
+52642-50-9 O=C(OCC(C)(C)CC)N     1.450
#52643-52-4 Oc1ccc(O)c(OC)c1(OC)     0.610
+52645-53-1 O=C(OCc2cccc(Oc1ccccc1)c2)C3C(C=C(Cl)Cl)C3(C)(C)     6.500
#52661-38-8 O=C2N=C(N)SC2(=Cc1oc(cc1)[N+](=O)[O-])     1.090
#52661-42-4 O=C2N=C(NC(=O)C)SC2(=Cc1oc(cc1)[N+](=O)[O-])     1.030
#52661-43-5 O=C2N=C(N(C(=O)C)C)SC2(=Cc1oc(cc1)[N+](=O)[O-])     1.050
+52661-45-7 O=C2N=C(SC2(=Cc1oc(cc1)[N+](=O)[O-]))SC     1.410
*52661-48-0 O=C2C=C(c1oc(cc1)[N+](=O)[O-])SC(=O)N2     0.550
*52661-53-7 O=C1N=C(NC)SC(=C1)c2oc(cc2)[N+](=O)[O-]     0.860
*52661-54-8 O=C1N=C(NC(=O)C)SC(=C1)c2oc(cc2)[N+](=O)[O-]     1.010
+52661-55-9 O=C1N=C(N(C)C)SC(=C1)c2oc(cc2)[N+](=O)[O-]     0.550
#52661-66-2 O=C(N=C2N(C(=O)C(=Cc1oc(cc1)[N+](=O)[O-])S2)C)C     1.210
+52661-68-4 O=C(N=C2N(C(=O)C(=Cc1oc(cc1)[N+](=O)[O-])S2)CCC)C     1.170
#52661-71-9 O=C2C(=Cc1oc(cc1)[N+](=O)[O-])SC(=O)N2CCC     2.400
*52662-76-7 O=C(NN)NC1CCCCC1     0.150
#52663-59-9 c1ccc(c(c1)c2ccc(c(c2Cl)Cl)Cl)Cl     6.110
*52663-61-3 c1cc(c(cc1Cl)c2cc(cc(c2Cl)Cl)Cl)Cl     6.790
#52663-66-8 c1cc(c(c(c1c2cc(cc(c2Cl)Cl)Cl)Cl)Cl)Cl     7.390
*52663-72-6 c1c(cc(c(c1Cl)Cl)Cl)c2cc(c(cc2Cl)Cl)Cl     7.500
-52663-77-1 c2c(c(c(c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c(c2Cl)Cl)Cl)Cl     8.160
*52704-70-8 c2cc(c1c(c(cc(c1Cl)Cl)Cl)Cl)c(c(c2)Cl)Cl     7.250
#52712-04-6 c1cc(c(cc1Cl)c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl     7.190
*52712-05-7 c1cc(c(cc1Cl)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl     7.930
*52744-13-5 c2cc(c(c(c1cc(cc(c1Cl)Cl)Cl)c2Cl)Cl)Cl     7.150
+52780-43-5 Oc1ccc(cc1)CCCCCCCCCCCCC     8.200
*52806-53-8 O=C(Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-])C(O)(C)C     2.700
-52819-99-5 [N-]=[N+]=CC(=O)NCC(=O)NCCO    -1.350
+52829-30-8 O=C1N(c3ccc(cc3(C(=NC1)c2ccccc2(F)))Cl)CC(O)CO     1.510
#52838-38-7 n1nc(oc1N)CCCC     0.650
-52838-39-8 n1nc(oc1N)C    -0.920
#52845-72-4 c1ccc3c(c1)C(=CCCN(C)C)c2cccc(c2CC3)Cl     5.550
+52888-80-9 O=C(N(CCC)CCC)SCc1ccccc1     4.650
-52918-63-5 N#CC(OC(=O)C1C(C=C(Br)Br)C1(C)(C))c3cccc(Oc2ccccc2)c3     6.200
*52945-16-1 O=C(OCN1C(=O)C2=C(C1(=O))CCCC2)C     1.150
-52980-49-1 O=C(c2ccccc2(OS(=O)(=O)c1ccc(cc1)C))N(C)C     2.010
*53112-28-0 n1c(nc(cc1C)C)Nc2ccccc2     2.840
-53179-12-7 O=C2Nc1cc(ccc1N2C5CCN(CCCC(c3ccc(F)cc3)c4ccc(F)cc4)CC5)Cl     7.100
#53207-52-6 O=C2c1ccccc1N(C)CC2(C)C     2.720
*53207-61-7 O=C1NCCN1c2oc(cc2)[N+](=O)[O-]     0.250
#53207-62-8 O=[N+]([O-])c1oc(cc1)N2C(NCC2)=S     0.980
*53207-63-9 O=[N+]([O-])c1oc(cc1)N2C(=NCC2)SC     1.190
#53207-64-0 O=C(C=Cc1ncc([N+](=O)[O-])s1)NC(C)C     1.760
+53285-95-3 O=C(Nc1ccccc1(F))N(C(=O)NC)C     2.120
*53309-89-0 NC(Cc1ccccc1)CC     2.280
+53316-92-0 O=C(Nc1cccc(c1)Br)CN2CCCCC2     3.620
-53369-17-8 OCC1CCC2CC1C2(C)(C)     3.410
*53393-06-9 N(C(NCCCCCC)=S)C     2.310
-53409-75-9 O=[N+]([O-])c2cnc(C=Cc1ncncc1)n2C     0.850
#53439-65-9 O=P(N(C)C)(N1CCCC1)N2CCCC2     1.880
*53446-96-1 OC2c1ccccc1C3CCCCC3(C2(O))     2.270
-53447-04-4 O=C(OC2c1ccccc1C3CCCCC3(C2(OC(=O)N)))N     2.250
+53550-91-7 NC(c1ccc(cc1)SC)=S     2.010
#53555-63-8 c2cc1c(cc(c(c1Cl)Cl)Cl)c(c2)Cl     5.770
#53555-64-9 c2c1c(cc(cc1Cl)Cl)c(cc2Cl)Cl     6.190
-53583-79-2 O=C(NCC1N(CC)CCC1)c2cc(ccc2(OC))S(=O)(=O)CC     1.060
+53596-19-3 O=C(O)C=COc1ccc(cc1Cl)Cl     3.460
#53643-53-1 O=CNC=Cc1ccc(OC)cc1     1.940
+53660-20-1 c1ccc(cc1)CC(NC)Cc2ccccc2     3.800
+53670-99-8 O=C(NCCNCC(O)COc1ccccc1)Cc2ccccc2     0.630
+53673-10-2 O=C(NCCN)c1ccccc1(OC)     0.000
+53675-52-8 c1ccc(cc1)[Sn]c2ccccc2     1.900
*53780-34-0 O=C(Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C)C     2.020
*53808-87-0 n1cc(c(nc1N)N)Cc2cc(OC)c(OCCOC)c(OC)c2     0.560
-53861-64-6 OC1C(C(C(C(C1Cl)Cl)Cl)Cl)Cl     2.540
*53916-74-8 O=[N+]([O-])C=Cc1cocc1     1.410
*53943-59-2 O=C1NC(=O)C(C(=O)N1)(C)C(C)C     0.540
#53951-84-1 O=C(OC)c1cnc2ccccc2(c1)     2.250
+53966-34-0 O=C2c1cc(ccc1N(O)C4=C2C(=O)CC(c3ccc(cc3)C(F)(F)F)C4)Cl     3.460
+54013-07-9 n1cc(ncc1OC)N     0.630
#54015-45-1 O=C(N)c1nc(OCC)cnc1     0.610
+54063-32-0 O=C1C=CC3(C(=C1)CCC2C4CC(C)C(O)(C(=O)CCl)C4(C)(CC(=O)C23(F)))(C)     2.610
+54108-51-9 O=S(=O)(c2cccc1ccccc12)C     1.740
#54135-80-7 O(c1ccc(c(c1Cl)Cl)Cl)C     3.740
#54135-82-9 O(c1cc(c(c(c1)Cl)Cl)Cl)C     4.220
*54143-55-4 O=C(NCC1NCCCC1)c2cc(OCC(F)(F)F)ccc2(OCC(F)(F)F)     3.780
*54266-28-3 O=C(Oc1ccc(cc1)C(=O)CC)NC     1.550
-54266-44-3 O=C(ON=C1COCS1)NC     0.060
+54266-46-5 O=C(ON=C1C(OCS1)C)NC     0.460
#54266-55-6 O=C(ON=C1COCCS1)NC     0.000
+54266-80-7 O=C(ON=C1C(OCS1)CCC)NC     1.520
-54266-83-0 O=C(ON=C1C(OCS1)C(C)C)NC     1.480
-54266-84-1 O=C(ON=C1C(OCS1)CCOC)NC     0.510
#54267-24-2 O=[N+]([O-])c1ccc(OP(=O)(OC)NC)cc1     1.270
#54335-82-9 O=Cc1cccc(OC(=O)NC)c1     0.920
#54335-83-0 O=Cc1ccc(OC(=O)NC)cc1     0.990
*54340-62-4 OC(c2oc1c(cccc1CC)c2)CNC(C)(C)C     3.500
+54387-29-0 O=[N+]([O-])c1cnc(n1C)CN2CCN(C)CC2    -0.320
*54394-78-4 O=C(Nc1ccccc1)C(C)CC     2.560
#54466-88-5 O=C(O)CSc2c[nH]c1ccccc12     1.780
-54504-62-0 O=C1C(=CN=C2N1C(C)CCC2)C     0.820
#54593-83-8 O(CC)P(OCC)(OC(C(Cl)(Cl)Cl)Cl)=S     4.590
#54606-23-4 O=C(N)C1=CN=C2N(C1(=O))CCCC2    -0.380
-54606-24-5 O=C1C(=CN=C2N1CCCC2)C     0.120
+54620-68-7 O=C1C=C(OC=C1(O))COC    -0.620
-54680-35-2 O=NN(C(=O)Nc1ccccc1)CC     2.250
#54704-34-6 NC(C)CC1CCCCC1     2.960
+54705-16-7 O=C(N)c1ccccc1SC     0.710
+54831-57-1 O=C(N)C(NC(=O)C)Cc1nc[nH]c1    -1.700
+54850-02-1 O=C(Nc1ccc(F)cc1)c2cc(cc(c2(O))Cl)Cl     4.760
#54850-42-9 O=C(OCc1ccc(cc1)C)N     1.760
-54855-60-6 O=C1N=C(C=CN1)NCCSCc2[nH]cnc2C    -0.400
-54855-69-5 O=C1C=CC=C(N1)NCCSCc2[nH]cnc2C     0.790
-54855-70-8 O=C1C=CNC(=C1)NCCSCc2[nH]cnc2C     0.800
+54855-72-0 O=S2(=O)(N=C(NCCSCc1[nH]cnc1C)NCC2)    -0.740
+54855-84-4 O=C1N=C(NC=C1)NCCSCc2[nH]cnc2C     0.020
#54870-28-9 O=C(O)c1ccc(cc1)CCNC(=O)c2cc(ccc2(OC))Cl     3.400
+54910-89-3 FC(F)(F)c2ccc(OC(c1ccccc1)CCNC)cc2     4.050
*54922-60-0 O=C(NNC(C)C)COc1cccc(c1)C     1.770
*54922-61-1 O=C(NNC(C)C)COc1ccc(cc1)C     1.810
#54922-62-2 O=C(NNC(C)C)COc1ccc(OC)cc1     1.210
#54922-63-3 O=C(NNC(C)C)C(Oc1ccc(cc1)Cl)(C)C     2.560
#54922-64-4 O=C(NNC(C)C)C(Oc1cccc(c1)C)C     1.880
#54922-65-5 O=C(NNCC)COc1ccc(cc1)Cl     1.730
#54922-68-8 O=C(NNCc1ccccc1)COc2ccc(cc2)Cl     2.920
-55040-03-4 c1ccc(cc1)C3(N2CCCCC2)(CCC(C)CC3)     5.660
-55049-18-8 O=C(O)CN1CCCCC1    -1.050
-55079-83-9 O=C(O)C=C(C=CC=C(C=Cc1c(cc(OC)c(c1C)C)C)C)C     6.400
+55084-16-7 O=C(OC(C)C)C(C(=O)OC(C)C)=C(SC)SC     3.380
-55147-64-3 O=C1OCC(=C1)C4C(OC(=O)C)CC5(O)(C6CCC3CC(OC2OC(C(=O)C(OC)C2)C)CCC3(C)C6(CCC45(C)))     1.650
*55179-31-2 OC(C(Oc1ccc(cc1)c2ccccc2)n3ncnc3)C(C)(C)C     4.160
*55205-89-5 O=C(Nc1cc(c(O)c(c1)CC)CC)C     1.870
*55215-18-4 c2cc(c1cc(c(c(c1Cl)Cl)Cl)Cl)c(c(c2)Cl)Cl     7.320
#55219-65-3 OC(C(Oc1ccc(cc1)Cl)n2ncnc2)C(C)(C)C     3.090
#55236-14-1 O=C(NCCN(CC)CC)c1cc(F)ccc1(OC)     2.620
+55265-51-5 FC1C(C(C(C(C1Br)Cl)Cl)Cl)Cl     3.280
-55265-69-5 C1(C(C(C(C(C1Cl)Br)Cl)Br)Cl)Cl     3.980
-55268-75-2 O=C(O)C3=C(COC(=O)N)CSC2N3(C(=O)C2(NC(=O)C(=NOC)c1occc1))    -0.160
-55283-68-6 O=[N+]([O-])c1cc(cc(c1N(CC(=C)C)CC)[N+](=O)[O-])C(F)(F)F     5.110
-55290-64-7 O=S1(=O)(C(=C(C)S(=O)(=O)CC1)C)    -0.170
+55298-45-8 C1(C(C(C(C(C1Cl)Br)Br)Cl)Cl)Cl     3.940
-55321-98-7 O=C(N)c1c(cccc1C)C     0.900
+55344-28-0 c1ccc2c(c1)[nH]c3c2CC4N(C3)CCNC4     0.360
-55379-70-9 O=C(Oc1ccccc1C(C)CC)N(C)C     3.310
-55379-71-0 O=C(Oc1ccccc1)N2CCCC2     2.730
+55380-34-2 O=NN1CC(N(N=O)C(C)C1)C     0.080
*55390-39-1 O=C(O)C4N3C(=O)C(NC(=O)c1c(noc1C)c2ccccc2Cl)C3S(=O)C4(C)(C)     2.000
+55469-64-2 O=S(=O)(N)c1ccc(N=NN(C)C)cc1     1.060
#55486-68-5 C1(=C(C)SSC1=S)CC     2.940
#55538-69-7 O(c1ccccc1)c2ccc(c(c2)Cl)Cl     4.990
#55556-85-9 O=NN1CCCC(O)C1    -0.470
*55556-86-0 O=NN1C(C)CCC1C     0.860
-55556-88-2 O=NN1CC(N(N=O)CC1C)C     0.150
*55556-91-7 O=NN1CCC(=O)CC1    -0.470
-55556-92-8 O=NN1CC=CCC1     1.180
*55556-93-9 O=NN1CCC(O)CC1    -0.890
+55556-94-0 O=NN1CCN(N=O)C(C)C1    -0.280
+55557-00-1 O=NN1CCN(N=O)CCC1    -0.510
*55565-48-5 O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)O)C(C)C)Cc2ccccc2     2.880
-55653-03-7 N#CC(C#N)=NNc1ccccc1Cl     3.120
-55653-08-2 N#CC(C#N)=NNc1ccccc1C     2.380
-55653-13-9 N#CC(C#N)=NNc1ccccc1[N+](=O)[O-]     2.900
-55653-16-2 N#CC(C#N)=NNc1ccc(cc1)C(=O)C     2.100
#55685-55-7 O=C(c1ccc(cc1)[N+](=O)[O-])N(N)c2ccccc2     2.480
+55685-56-8 O=C(c1ccc(OC)cc1)N(N)c2ccccc2     2.830
#55687-40-6 O=C(OC)c1c(OC)cc(cc1(OC))Cc2cnc(nc2(N))N     0.950
#55687-46-2 O=C(OC(C)C)c1c(OC)cc(cc1(OC))Cc2cnc(nc2(N))N     1.720
*55687-48-4 O=C(OCC)c1c(OC)cc(cc1(OC))Cc2cnc(nc2(N))N     1.250
#55687-49-5 OCc1c(OC)cc(cc1(OC))Cc2cnc(nc2(N))N     0.420
*55687-53-1 O=C(OCC)c1c(OCC)cc(cc1(OCC))Cc2cnc(nc2(N))N     2.280
*55687-56-4 OC(c1c(OCC)cc(cc1(OCC))Cc2cnc(nc2(N))N)(C)C     2.460
-55687-57-5 O=C(N)c1c(OC)cc(cc1(OC))Cc2cnc(nc2(N))N    -0.850
#55687-58-6 N#Cc1c(OC)cc(cc1(OC))Cc2cnc(nc2(N))N     1.390
+55687-72-4 O=C(c1c(OCC)cc(cc1(OCC))Cc2cnc(nc2(N))N)CS(=O)(=O)C     0.790
*55687-73-5 O=C(c1c(OCC)cc(cc1(OCC))Cc2cnc(nc2(N))N)C     2.040
-55687-74-6 O=C(c1c(OC)cc(cc1(OC))Cc2cnc(nc2(N))N)CS(=O)(=O)C    -0.310
*55687-76-8 O=C(c1c(OC)cc(cc1(OC))Cc2cnc(nc2(N))N)C     1.100
*55687-86-0 n1cc(c(nc1N)N)Cc2cc(OC)c(c(OC)c2)COC     1.190
*55687-91-7 OC(c1c(OC)cc(cc1(OC))Cc2cnc(nc2(N))N)(C)C     1.490
*55702-45-9 c1ccc(cc1)c2c(ccc(c2Cl)Cl)Cl     5.670
*55702-46-0 c1ccc(cc1)c2ccc(c(c2Cl)Cl)Cl     5.860
#55720-37-1 c1cc(cc2c1cc(cc2Cl)Cl)Cl     5.350
*55720-40-6 c1cc(cc2cc(c(cc12)Cl)Cl)Cl     5.120
*55720-43-9 c2cc(c1cc(c(cc1c2Cl)Cl)Cl)Cl     5.810
+55720-47-3 O=C(OCc1ccccc1)C(N)Cc2ccc(O)c(O)c2     1.500
#55750-53-3 O=C(O)CCCCCN1C(=O)C=CC1(=O)     1.150
#55752-22-2 n1oc(nc1c2ccc(cc2)C)C     2.740
+55782-76-8 O=CN(C1=C(N)NC(=O)N(C1(=O))C)C    -2.030
-55790-22-2 O=C(O)CNC(=O)c1ccc(cc1)I     1.940
+55792-16-0 O=C(OCCN1CCCCC1)Nc2ccccc2(OCCCCC)     4.970
+55792-18-2 O=C(OCCN1CCCCC1)Nc2ccccc2(OCCCCCC)     5.290
+55792-19-3 O=C(OCCN1CCCCC1)Nc2cccc(OCCCCCC)c2     5.510
-55792-20-6 O=C(OCCN1CCCCC1)Nc2ccc(OCCCCCC)cc2     5.410
+55792-21-7 O=C(OCCN1CCCCC1)Nc2ccccc2(OCCCCCCC)     5.620
-55792-22-8 O=C(OCCN1CCCCC1)Nc2cccc(OCCCCCCC)c2     5.530
-55792-23-9 O=C(OCCN1CCCCC1)Nc2ccc(OCCCCCCC)cc2     5.870
+55792-24-0 O=C(OCCN1CCCCC1)Nc2ccccc2(OCCCCCCCC)     6.360
-55792-25-1 O=C(OCCN1CCCCC1)Nc2cccc(OCCCCCCCC)c2     5.820
-55806-43-4 O=C2Nc1ccccc1N2C3CCN(CC3)CC(O)C4Oc5ccccc5(OC4)     3.430
*55814-41-0 O=C(Nc1cccc(OC(C)C)c1)c2ccccc2C     3.660
*55836-71-0 O=C(N)c1ccc(OCC)cc1     1.300
-55837-21-3 OCCOCCOCCN3CCC(=C(c1ccccc1)c2ccccc2)CC3     3.780
+55837-23-5 Fc1ccc3c(c1)Sc2ccc(cc2C3CCCN4CCN(CCO)CC4)C(F)(F)F     4.470
-55837-27-9 O=C(O)c2cc(c(Oc1ccccc1)c(c2)S(=O)(=O)N)N3CCCC3     3.920
*55863-26-8 O=C(O)Cc1ccc3c(c1)C(=O)c2ccccc2CS3     2.970
-55884-23-6 O=[N+]([O-])C=C(NC)NCCSCc1[nH]cnc1C    -0.400
*55905-53-8 O=C(NC2CCN(Cc1ccccc1)CC2)c3cc(c(N)cc3(OC))Cl     3.580
+55948-94-2 O=C(OCCN1CCCCC1)Nc2ccc(OCCCCCCCC)cc2     6.440
#55994-21-3 O=C3c1ccccc1C(=O)C3(c2ccc(cc2)C(C)C)     4.430
-55994-22-4 O=C3c1ccccc1C(=O)C3(c2ccc(cc2)CCCCCCCC)     6.930
#55994-23-5 O=C3c1ccccc1C(=O)C3(c2cc(cc(c2)CC)CC)     4.940
+55994-24-6 O=C3c1ccccc1C(=O)C3(c2cc(cc(c2)C(C)C)C(C)C)     5.960
-56030-54-7 O=C(N(c1ccccc1)C3(COC)(CCN(CCc2cccs2)CC3))CC     3.950
-56046-08-3 O(C)C1C(C(C(C(C1Cl)Cl)Cl)Cl)Cl     3.330
+56046-09-4 CSC1C(C(C(C(C1Cl)Cl)Cl)Cl)Cl     3.800
*56058-99-2 O=C1NC=C(F)C(=O)N1C(=O)CC     0.190
#56066-19-4 n1cc(c(nc1N)N)Cc2cc(OC)c(N)c(OC)c2     0.830
*56066-43-4 n1cc(c(nc1N)N)Cc2cc(OCC)c(N)c(OCC)c2     1.690
*56066-63-8 n1cc(c(nc1N)N)Cc2cc(OC)c(c(OC)c2)N(C)C     1.510
+56070-15-6 O=P(OCC)(OCC)SCS(=O)(=O)C(C)(C)C     2.760
#56070-16-7 O=S(=O)(CSP(OCC)(OCC)=S)C(C)(C)C     2.480
-56086-55-6 FC1C(C(C(C(C1Cl)Cl)Cl)Cl)Cl     3.190
*56108-12-4 O=C(N)c1ccc(cc1)C(C)(C)C     2.510
#56165-57-2 O=S(CSP(=O)(OCC)OCC)C(C)(C)C     2.660
-56177-33-4 O=C(N)c1ccccc1C(C)C     1.390
*56183-32-5 n1cc(c(nc1N)N)Cc2ccc(OC)c(c2)Br     1.880
-56189-70-9 O=C(NC(=N)N)Nc1ccc(c(c1)C)Cl     2.190
#56209-30-4 O=C1NC(=O)C2(C(=O)N1)(CCCC2)     0.240
-56245-60-4 OCC1OC(C(O)C(O)C1(O))SCC    -1.510
+56323-43-4 O=NN(C(=O)NC1CCCCC1(O))CCCl     1.550
*56343-48-7 n1cc(nc(c1)C)N(C)C     1.570
-56344-90-2 O=C1NC(=O)C(C(=O)N1C)(CC)CCC     1.650
+56348-72-2 O(c1ccc(c(c1)Cl)Cl)c2ccc(c(c2)Cl)Cl     6.360
-56356-13-9 O=C(Oc1ccccc1C)c2ccc(N)cc2(O)     3.140
+56356-14-0 O=C(Oc1cccc(c1)C)c2ccc(N)cc2(O)     3.640
+56356-15-1 O=C(Oc1ccc(cc1)C)c2ccc(N)cc2(O)     3.380
-56356-16-2 O=C(Oc1c(cccc1C)C)c2ccc(N)cc2(O)     3.880
-56356-17-3 O=C(Oc1ccccc1(OC))c2ccc(N)cc2(O)     2.880
+56356-18-4 O=C(Oc1cccc(OC)c1)c2ccc(N)cc2(O)     3.250
-56356-19-5 O=C(Oc1ccc(cc1)C(C)C)c2ccc(N)cc2(O)     4.120
-56356-20-8 O=C(Oc1ccccc1C(C)C)c2ccc(N)cc2(O)     4.280
+56356-23-1 O=C(Oc1cccc(N)c1)c2ccc(N)cc2(O)     2.080
+56356-24-2 O=C(Oc1ccc(N)cc1)c2ccc(N)cc2(O)     2.040
-56356-25-3 O=C(Oc1ccccc1(F))c2ccc(N)cc2(O)     3.290
-56356-26-4 O=C(Oc1cccc(F)c1)c2ccc(N)cc2(O)     3.420
-56356-27-5 O=C(Oc1ccc(F)cc1)c2ccc(N)cc2(O)     3.270
+56356-28-6 O=C(Oc1ccccc1Cl)c2ccc(N)cc2(O)     3.720
+56356-29-7 O=C(Oc1cccc(c1)Cl)c2ccc(N)cc2(O)     3.900
-56356-30-0 O=C(Oc1ccc(cc1)Cl)c2ccc(N)cc2(O)     3.600
+56356-31-1 O=C(Oc1ccccc1Br)c2ccc(N)cc2(O)     3.740
+56356-32-2 O=C(Oc1cccc(c1)Br)c2ccc(N)cc2(O)     3.840
+56356-33-3 O=C(Oc1ccc(cc1)Br)c2ccc(N)cc2(O)     3.460
-56356-34-4 O=C(Oc1cccc(c1)C(F)(F)F)c2ccc(N)cc2(O)     3.610
-56400-11-4 FC(F)(F)COC1C(C(C(C(C1Cl)Cl)Cl)Cl)Cl     4.150
+56400-12-5 O(C)C1C(OC)C(C(C(C1Cl)Cl)Cl)Cl     2.690
-56400-36-3 O(C)C1C(C(C(OC)C(C1Cl)Cl)Cl)Cl     3.150
+56400-43-2 OCC1C(C(C(C(C1Cl)Cl)Cl)Cl)Cl     2.940
#56406-50-9 O=[N+]([O-])c1cccc(c1)C(=N)N     0.720
-56421-32-0 O(CC)C1C(C(C(C(C1Cl)Cl)Cl)Cl)Cl     3.830
-56421-36-4 FC(F)(F)C1(OC)(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)     4.060
-56421-44-4 CC1C(C(C(C(C1Cl)Cl)Cl)Cl)Cl     4.040
+56421-45-5 CC1C(C(C(C)C(C1Cl)Cl)Cl)Cl     4.400
*56423-63-3 n1ccnc(c1)Br     0.930
#56425-91-3 FC(F)(F)Oc1ccc(cc1)C(O)(c2cncnc2)C(C)C     3.340
#56462-00-1 c1cc(c(NC)c(c1)Cl)Cl     2.910
*56488-61-0 O=C(NCC2N(Cc1ccc(F)cc1)CCC2)c3cc(ccc3(OC))S(=O)(=O)N     2.460
#56514-55-7 N(c1cc(ccc1Cl)Cl)=C2NCCN2     2.040
#56518-41-3 n1cc(c(nc1N)N)Cc2cc(OC)c(c(OC)c2)Br     2.010
*56518-45-7 n1cc(c(nc1N)N)Cc2cc(OC)c(c(OC)c2)Cl     1.870
-56518-58-2 n1cc(c(nc1N)N)Cc2cc(OC)c(c(OC)c2)I     2.400
-56534-03-3 C1(=C(C3(C(=C(C2CC1C3(C2Cl))Cl)Cl)Cl)Cl)Cl     5.620
+56563-17-8 O=C1NC(=O)N(C=C1(F))C(=O)Nc2ccccc2     1.500
+56563-18-9 O=C1NC(=O)N(C=C1(F))C(=O)NC    -0.200
#56610-79-8 n1nc(n(n1)C)SCc2ccccc2     1.630
#56656-96-3 N#CC(C#N)=Cc1oc(cc1)Br     2.160
#56656-97-4 N#CC(=Cc1oc(cc1)Br)C(=O)OC     2.410
+56689-42-0 O=CCC2CC(C(=O)C=CC(=CC(C)C(OC(=O)CC(O)C(C)C2(OC1OC(C)CC(N(C)C)C1(O)))CC)C)C     2.490
-56689-45-3 O=CCC3CC(C)C(O)C=CC=CCC(OC(=O)CC(OC(=O)C)C(OC)C3(OC2OC(C)C(OC1OC(C)C(OC(=O)CC(C)C)C(O)(C)C1)C(N(C)C)C2(O)))C     2.390
-56711-06-9 O=C(N)C(NC(=O)C)C(C)CC    -0.030
#56844-20-3 n2cnc1c(ccs1)c2NC     1.430
*56846-39-0 O=[N+]([O-])c3ccc(OC2OC(CO)C(OC1OC(CO)C(O)C(O)C1(O))C(O)C2(O))cc3    -1.390
-56875-80-0 O=C3N(c1ccc(cc1C(c2ccccc2)=[N+]([O-])C3)Cl)CCO     0.820
#56875-82-2 O=C(OCCN3C(=O)C(N=C(c1ccccc1)c2cc(ccc23)Cl)OC(=O)C)C     2.740
*56875-83-3 O=C(OCCCN3C(=O)C(N=C(c1ccccc1)c2cc(ccc23)Cl)OC(=O)C)C     3.080
-56933-31-4 O(C)C1CC(C(C(C1Cl)Cl)Cl)Cl     2.990
*56933-60-9 O=C1C=CC3(C(=C1)CCC2C4CC(C)C(O)(C(=O)COC(=O)CCC)C4(C)(CC(O)C23(F)))(C)     3.550
+56961-20-7 Oc1cc(c(c(c1(O))Cl)Cl)Cl     3.710
+56980-93-9 O=C(Nc1ccc(OCC(O)CNC(C)(C)C)c(c1)C(=O)C)N(CC)CC     1.920
-56994-25-3 C1=CC(C(C(C1)Cl)Cl)Cl     2.840
+57018-04-9 O(c1c(cc(cc1Cl)C)Cl)P(OC)(OC)=S     4.560
#57025-76-0 O=C(OC)c2cc(Oc1ccc(cc1Cl)C(F)(F)F)ccc2Cl     5.040
*57057-83-7 Oc1cc(c(c(c1(OC))Cl)Cl)Cl     3.770
#57078-98-5 O=C(O)CCCN1C(=O)C=CC1(=O)     0.400
*57078-99-6 O=C(O)CCCCN1C(=O)C=CC1(=O)     0.600
-57079-00-2 O=C(O)CCCCCCCN1C(=O)C=CC1(=O)     1.990
*57079-05-7 O=C(OCC)CCN1C(=O)C=CC1(=O)     0.410
*57079-07-9 O=C(OCC)CCCCCN1C(=O)C=CC1(=O)     1.500
#57117-31-4 o2c1cc(c(cc1c3cc(c(c(c23)Cl)Cl)Cl)Cl)Cl     6.920
+57117-37-0 o2c1cc(c(cc1c3cc(cc(c23)Cl)Cl)Cl)Cl     6.730
*57117-38-1 o2c1c(cc(cc1Cl)Cl)c3ccc(c(c23)Cl)Cl     6.250
#57117-39-2 o2c1cc(c(cc1c3ccc(c(c23)Cl)Cl)Cl)Cl     6.310
*57117-41-6 o2c1cc(c(cc1c3c2cc(c(c3Cl)Cl)Cl)Cl)Cl     6.790
*57117-42-7 o2c1cc(c(c(c1c3ccc(c(c23)Cl)Cl)Cl)Cl)Cl     6.260
+57237-97-5 O=S(c1nc2ccccc2([nH]1))Cc3ncccc3     1.330
-57315-37-4 n1nc(OC)c2ccccc2(c1OC)     2.220
*57334-34-6 Oc2ccc(O)c1c2(nccc1C)     1.590
*57334-35-7 Oc1ccc(OC)c2cccnc12     2.060
*57334-36-8 Oc2cccc1c2(nccc1Cl)     2.670
-57334-38-0 Oc2ccc(OC)c1c2(nccc1C)     2.750
*57369-32-1 O=C3N2c1c(cccc1CC2)CC3     1.570
#57381-26-7 n1c(nc(nc1N)c2cc(ccc2Cl)Cl)N     1.970
#57381-35-8 Fc2ccc(cc2(c1nc(nc(n1)N)N))Cl     1.810
*57381-38-1 n1c(nc(nc1N)c2cc(ccc2Br)Cl)N     1.850
#57381-40-5 Fc1ccc(c(c1)c2nc(nc(n2)N)N)Br     1.450
#57381-42-7 n1c(nc(nc1N)c2cc(ccc2Br)Br)N     2.090
*57381-45-0 n1c(nc(nc1N)c2cc(ccc2Cl)Br)N     2.040
*57381-46-1 n1c(nc(nc1N)c2ccc(cc2Cl)Cl)N     2.070
#57381-50-7 n1c(nc(nc1N)c2ccc(cc2Br)Cl)N     2.090
-57381-54-1 n1c(nc(nc1N)c2c(cccc2Cl)Cl)N     1.380
*57381-57-4 Fc1ccc(c(c1)c2nc(nc(n2)N)N)Cl     1.380
*57381-60-9 Fc2ccc(cc2(c1nc(nc(n1)N)N))Br     1.940
#57421-72-4 O=C(NN)NCCC    -1.100
+57421-73-5 O=C(NN)NCC=C    -1.550
#57440-16-1 O=C(OCCN(C(=O)C)C)c1ccccc1     1.240
*57453-98-2 O=C(OCCOC)c1ccccc1     1.780
#57524-89-7 O=C(OC3(C(=O)CO)(CCC2C4CCC1=CC(=O)CCC1(C)C4(C(O)CC23(C))))CCCC     3.790
*57531-37-0 O=[N+]([O-])c1nc([nH]c1)Cl     0.660
*57541-72-7 O=NN1CCC(C(C1)Cl)Cl     1.040
#57541-73-8 O=NN1CCC(C(C1)Br)Br     1.230
*57553-97-6 O=S(=O)(c1cc(OC)c(OC)c(OC)c1)CCO     0.180
#57553-99-8 O=S(=O)(c1cc(OC)c(OC)c(OC)c1)CC=C     1.340
*57554-04-8 O=S(=O)(c1cc(OC)c(OC)c(OC)c1)CCN2CCCCC2     1.600
#57554-05-9 O=S(=O)(c1cc(OC)c(OC)c(OC)c1)CCN2CCOCC2     1.290
-57562-99-9 O=C1NC(=O)C(C(=O)N1C)(CC)C(C)CCC     2.450
#57646-30-7 O=C(OC)C(N(C(=O)c1occc1)c2c(cccc2C)C)C     2.610
*57683-71-3 O=C(OC)c1ccccc1S(=O)(=O)N     0.010
#57700-94-4 O=C(c1ccc(OC)cc1)N2CCCCC2     2.400
+57721-93-4 O(c1ccccc1(OCCOCCOC))CCOCCOC     0.760
+57721-95-6 O(c1ccccc1(OCCOCCOCCOC))CCOCCOCCOC     0.380
-57722-15-3 C1(=C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl     4.330
#57773-19-0 O=C1C(=CN=C2C=CC=C(N12)C)CC     1.790
#57775-29-8 OC(COc2cccc3[nH]c1ccccc1c23)CNC(C)C     3.590
#57837-19-1 O=C(OC)C(N(C(=O)COC)c1c(cccc1C)C)C     1.680
*57913-60-7 O=C2C(c1ccccc1)=C(C)SS2     2.930
*57930-20-8 O=C(NN)NC(C)C    -1.300
-57998-68-2 O=C(OCC)NC=1C(=O)C(=C(NC(=O)OCC)C(=O)C=1N2CC2)N3CC3    -0.020
+58171-47-4 FC(F)(F)CNCC     0.740
+58175-07-8 O=C2C(=O)N(c1ccccc1N2C)C     0.080
+58182-63-1 O=C(O)C(=C)CC(=O)c1ccc(cc1)c2ccccc2Cl     3.320
-58202-83-8 O=C(N)c1ccc(cc1)NC(=O)C     0.010
#58202-84-9 N#Cc1cccc(c1)NC(=O)C     1.200
+58247-23-7 O=C(NC(=N)N)Nc1ccc(OC)cc1     0.560
-58247-24-8 O=C(NC(=N)N)Nc1ccc(cc1)Cl     1.780
-58247-25-9 N#Cc1ccc(cc1(OC))NC(=O)NC(=N)N     1.280
-58283-42-4 c1ccc(cc1)C3(N2CCCCC2)(CCCC(C)C3)     5.860
*58333-58-7 O=C(OCOC(=O)C(C)(C)C)C4=C(CSc1nnnn1C)CSC3N4(C(=O)C3(NC(=O)C(O)c2ccccc2))     0.850
*58414-52-1 O=C(OC)Cc1ccsc1     1.460
-58479-86-0 O=C(Nc1ccc(cc1)Br)CN2CCCCC2     3.570
-58479-87-1 O=C(Nc1ccc(cc1)I)CN2CCCCC2     3.900
#58479-88-2 O=C(Nc1ccccc1(F))CN2CCCCC2     2.160
#58479-89-3 O=C(Nc1ccccc1Br)CN2CCCCC2     2.940
#58479-90-6 O=C(Nc1cccc(F)c1)CN2CCCCC2     2.850
+58479-91-7 O=C(Nc1cccc(c1)I)CN2CCCCC2     3.920
#58479-93-9 O=C(Nc1ccc(OC)cc1)CN2CCCCC2     2.520
*58480-99-2 O=C(NN)c1ccnc(c1)CC(C)C     1.020
*58481-00-8 O=C(NN)c1ccnc(OCC)c1     0.480
#58481-01-9 O=C(NN)c1ccnc(N)c1    -0.980
+58481-02-0 O=C(NN)c1ccnc(c1)NC(=O)C    -1.250
+58481-03-1 O=C(NN)c1ccnc(c1)CNC(=O)C    -1.580
+58481-04-2 O=C(NN)c1ccnc(c1)Cl     0.110
-58481-05-3 O=C(NN)c1ccnc(c1)[N+](=O)[O-]    -0.760
*58481-06-4 O=C(NN)c1ccnc(c1)c2ccccc2     1.360
-58481-07-5 O=C(NN)c1ccnc(c1)Cc2ccccc2     1.010
*58484-09-6 O=NN(C(=O)NC1C(O)CCCC1(O))CCCl     0.160
-58484-10-9 O=NN(C(=O)NC1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1(OC(=O)C))CCCl     1.040
*58654-67-4 O=C(C)CCC(C)CCC     2.920
+58667-63-3 O=C(O)C(N(C(=O)c1ccccc1)c2ccc(F)c(c2)Cl)C     2.900
-58708-45-5 O=C(NC(C)C)c1cc(cc(c1(O))C)Br     4.190
+58708-46-6 O=C(NC1CC1)c2cc(cc(c2(O))C)Br     3.800
-58708-52-4 O=C(NCC)c1cc(cc(c1(O))C)Cl     3.550
+58714-54-8 O=C2N(c1cccc(c1)Br)C(=O)CC2     1.090
#58734-57-9 O=S(=O)(N)c1cccc(OC)c1     0.530
*58742-04-4 NC3CC2c1ccccc1C3(C2)     2.050
*58742-05-5 c1ccc2c(c1)C3CC(NC)C2C3     2.400
*58802-15-6 o2c1cc(c(cc1c3c2c(cc(c3Cl)Cl)Cl)Cl)Cl     6.260
#58802-20-3 o2c1ccc(c(c1c3cc(c(cc23)Cl)Cl)Cl)Cl     6.230
+58810-48-3 O=C1OCCC1N(C(=O)CCl)c2c(cccc2C)C     1.390
*58814-67-8 n1ccccc1c2ncc3ccccc3(c2)     3.050
-58845-59-3 O=NN(C(=O)NC1OCC(OC(=O)C)C(OC(=O)C)C1(OC(=O)C))CCCl     1.050
*58863-14-2 c1c2c(c(c(c1Cl)Cl)Cl)c(c(c(c2Cl)Cl)Cl)Cl     8.200
*58889-08-0 N#CCCOc1cccc2ccccc12     2.800
+58907-81-6 O=C2c3ccccc3(C(=O)C(NC(=O)C)=C2(Nc1ccccc1))     1.730
*58910-96-6 c2c(cc(c3[nH]c1c(cc(cc1Cl)Cl)c23)Cl)Cl     5.750
*58942-03-3 O=C1NC(=O)C(N1)CC(C)C     0.350
*59039-21-3 O(c1ccc(cc1)Cl)c2ccc(cc2Cl)Cl     5.530
#59040-30-1 O=C1N(N=C(C)C1)CCOc2ccc3ccccc3(c2)     2.740
+59082-52-9 n1ccc(cc1)CCCCCN     1.400
+59082-57-4 n1ccccc1CCCCCN     1.320
*59094-49-4 O=C1C=C(C(=O)c2ccccc12)SCCCC     3.290
#59094-50-7 O=C1C=C(NCCCC)C(=O)c2ccccc12     3.110
#59170-23-9 OC(COc1cccc(c1)C)CNCCc2ccc(OC)c(OC)c2     3.000
#59177-47-8 O=[N+]([O-])c1c(ncn1C)Br     0.770
#59277-86-0 OCCOCn2cnc1c(nc(nc12)N)N    -1.060
#59280-70-5 O=C(Nc1ccc(cc1(F))Cl)C     1.910
*59291-64-4 c1cc(c(c(c1c2c(cc(cc2Cl)Cl)Cl)Cl)Cl)Cl     7.250
*59291-65-5 c1c(cc(c(c1Cl)Cl)Cl)c2c(cc(cc2Cl)Cl)Cl     7.250
-59303-10-5 n1cc(ncc1C)Cl     1.080
+59303-19-4 O=C(OCCC)c1cccs1     3.010
*59338-93-1 O=C(NCC1N(CC=C)CCC1)c2cc3[nH]nnc3(cc2(OC))     1.790
+59359-46-5 O=C(Nc1c(cccc1C)C)C(N)CC     0.840
+59365-60-5 OCC(O)c1ccccc1Cl     1.170
-59414-37-8 O=NN(C(=O)NC1CCCCC1(OC(=O)C))CCCl     1.960
+59465-40-6 N(c1cc(c(cc1Cl)Cl)Cl)=C2NCCN2     2.110
-59465-51-9 N(=C1NCCN1)c2c(cc(cc2Cl)Cl)Cl     2.180
#59481-28-6 n1cc(c(nc1N)N)Cc2cccc(OC)c2     1.540
+59521-86-7 O=C(O)C3=C(COC(=O)C)CSC2N3(C(=O)C2(NC(=O)CSc1cc(ccc1Cl)Cl))     1.660
+59660-23-0 O=[N+]([O-])N=C(NC)NCCSCc1[nH]cnc1C     0.180
-59669-26-0 O=C(ON=C(C)SC)N(C)SN(C(=O)ON=C(C)SC)C     1.700
+59708-19-9 O=C(N)c1ccc(N=NN(C)CC)cc1     1.690
*59708-20-2 O=C(N)c1ccc(N=NN(C)CCO)cc1     0.260
+59708-21-3 O=C(N)c1ccc(N=NN(C)CCCC)cc1     2.460
-59708-22-4 O=C(N)c1ccc(N=NN(C)CCCCC)cc1     3.180
+59708-23-5 O=C(N)c1ccc(N=NN(C)C(C)C)cc1     2.020
+59708-24-6 O=C(N)c2ccc(N=NN(C)Cc1ccccc1)cc2     2.760
+59708-25-7 O=C(N)c1ccc(N=NN(C)C(C)(C)C)cc1     2.610
*59729-31-6 O=C(N(c1ccc(cc1)Cl)C2CCN(CC2)C(C)C)Cc3ccccc3     4.850
#59729-37-2 O=[N+]([O-])c1cnc(n1C)COc2ccc(cc2)SC     2.500
-59756-60-4 O=C1C(=CN(C=C1c2cccc(c2)C(F)(F)F)C)c3ccccc3     3.160
*59772-33-7 Fc2cccc(F)c2(N=C1NCCN1)     0.930
#59772-37-1 Fc2cccc(c2(N=C1NCCN1))Cl     1.450
-59777-58-1 O=C(OCCC)c1ccc(cc1)S(=O)(=O)N     1.750
+59777-59-2 O=C(OCCCC)c1ccc(cc1)S(=O)(=O)N     2.340
+59777-60-5 O=C(OCCCCC)c1ccc(cc1)S(=O)(=O)N     2.710
+59777-62-7 O=C(NCC)c1ccc(cc1)S(=O)(=O)N     0.030
#59777-63-8 O=C(NCCCC)c1ccc(cc1)S(=O)(=O)N     1.050
#59777-64-9 O=C(NCCCCC)c1ccc(cc1)S(=O)(=O)N     1.510
*59777-65-0 O=C(NCCCCCC)c1ccc(cc1)S(=O)(=O)N     2.050
-59831-65-1 O=C(NCCN3CCC(N2C(=O)Nc1cc(ccc12)Cl)CC3)c4ccc(F)cc4     4.630
-59857-86-2 O=C(OC)C1CC(=O)N(C)C1    -0.740
*59863-59-1 O=NN1CC(C(C1)Cl)Cl     0.830
-59886-40-7 O=C1C(=C(C(=O)C(=C1N2CCN(CCO)CC2)N3CC3)N4CCN(CCO)CC4)N5CC5    -0.770
*59886-46-3 O=C1C(=C(C(=O)C(=C1N2CC2)N(C)CCO)N3CC3)N(C)CCO    -0.370
-59886-55-4 O=C1C(NCC(O)CO)=C(C(=O)C(NCC(O)CO)=C1N2CC2)N3CC3    -1.970
#59887-89-7 O=C1C=COc2cc(O)ccc12     1.440
*59897-94-8 O=C(OC)C1C(C=C(Cl)Cl)C1(C)(C)     3.630
-59906-37-5 O=C(c1ccsc1)N(C)C     0.550
*59906-38-6 O=C(NC)c1ccsc1     0.810
+59907-22-1 O=C(Nc1c(cccc1C)[N+](=O)[O-])C     0.610
+59917-58-7 O=C(NCN(C)C)c1ccccc1     0.630
-59937-28-9 O=C(OC(C)C)C(C(=O)OC(C)C)=C1SC=CS1     3.750
-60003-46-5 O=C(O)Cc1ccc(OCCCCCC)cc1     3.960
*60010-81-3 O=C(Nc1n[nH]c(n1)NC(=O)C)C    -1.020
*60035-83-8 O=C(Nc1ccccc1)NC(CO)(CO)CO     0.430
*60047-17-8 OC(C)(C)C1OC(C=C)(C)CC1     2.430
-60050-38-6 O=C2N(c1cccc(c1)C(F)(F)F)C(=O)CC2     1.260
+60067-82-5 O(C)C1C(OC)C(C(C(C1(OC))Cl)Cl)Cl     1.870
+60067-85-8 O(C)C1C(C(C(C(C1SC)Cl)Cl)Cl)Cl     3.300
+60067-92-7 C1C(C(CC(C1Cl)Cl)Cl)Cl     2.820
+60084-10-8 O=C(N)c2nc(C1OC(CO)C(O)C1(O))sc2    -1.730
*60123-64-0 O(c1ccc(cc1Cl)Cl)c2cc(c(cc2Cl)Cl)Cl     6.380
#60123-65-1 O(c1ccc(c(c1)Cl)Cl)c2cc(c(cc2Cl)Cl)Cl     6.600
*60141-99-3 [N-]=[N+]=CC(=O)NCC(=O)NCCCCCC     1.510
+60142-00-9 [N-]=[N+]=CC(=O)NCC(=O)N1CCOCC1    -0.470
-60142-96-3 O=C(O)CC1(CN)(CCCCC1)    -1.100
#60145-76-8 O=C(OCC)CN(C(=O)CCl)c1ccccc1CC     2.570
+60145-77-9 O=C(OCC)CN(C(=O)CCl)c2ccccc2(c1ccccc1)     3.370
#60145-78-0 O=C(OCC)CN(C(=O)CCl)c1ccccc1(OC)     1.780
*60145-79-1 O=C(OCC)CN(C(=O)CCl)c1ccccc1(OC(C)C)     2.750
-60165-07-3 O=C(NO)NC(C)C     0.200
+60166-93-0 O=C(NC(CO)CO)c1c(c(NC(=O)C(O)C)c(c(C(=O)NC(CO)CO)c1I)I)I    -2.420
-60168-88-9 OC(c1cncnc1)(c2ccc(cc2)Cl)c3ccccc3Cl     3.600
+60174-20-1 O=[N+]([O-])c1cnc(n1CC(O)COC)C     0.040
*60207-31-0 n1cnn(c1)CC2(OCCO2)c3ccc(cc3Cl)Cl     2.320
*60207-90-1 n1cnn(c1)CC2(OCC(O2)CCC)c3ccc(cc3Cl)Cl     3.720
#60207-93-4 n1cnn(c1)CC2(OCC(O2)CC)c3ccc(cc3Cl)Cl     3.100
*60211-57-6 OCc1cc(cc(c1)Cl)Cl     2.900
+60221-92-3 N=C(Nc1ccc(cc1)Cl)NC(=N)NC     1.580
+60331-52-4 OCC3OC(Oc2cc(OC1OC(CO)C(O)C(O)C1(O))c(cc2I)I)C(O)C(O)C3(O)    -0.250
+60400-92-2 O=C(O)C=1Oc2c(C(=O)C=1)c(O)c3c(c2CCC)CCCC3     5.000
+60404-04-8 O=C(OCC)C=1C(=O)C(OC=1C)=Cc2ccc(OC)cc2     2.960
*60406-79-3 OCC3OC(Oc2ccc(c(OC1OC(CO)C(O)C(O)C1(O))c2I)I)C(O)C(O)C3(O)    -1.310
-60423-87-2 O=C(OC1C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)C     3.400
*60577-35-7 O=N1C(OCC1(C)(C))(C)C     0.480
-60628-92-4 O=[N+]([O-])c1ncc(n1C)C(O)(C)C     0.430
#60628-96-8 n1ccn(c1)C(c2ccccc2)c3ccc(cc3)c4ccccc4     4.770
+60643-86-9 O=C(O)CCC(N)C=C    -2.160
+60693-35-8 O=C2N(c1cccc(F)c1)C(=O)CC2     0.380
+60693-37-0 O=C2N(c1ccc(F)cc1)C(=O)CC2     0.290
*60708-27-2 O=C(NCCC)c1occc1     1.100
*60736-83-6 O=C(O)Cc2ccc(OCc1ccccc1)c(c2)Cl     3.430
+60753-14-2 OCCCCc1cnccc1     0.920
-60784-43-2 O=NN(C(=O)NCCCCNC(=O)N(N=O)CCCl)CCCl     0.900
-60784-46-5 O=NN(C(=O)NCCO)CCCl     0.300
+60784-70-5 O=C1NC(=O)C(C(=O)N1)(CC)CCCCCCC     2.910
-60828-33-3 O=C(N)C(NC(=O)C)C(O)C    -1.570
*60834-63-1 OCc1ccc(cc1)CCCC     3.000
+60835-75-8 O=C(O)c1ccc2OCCOCCOCCOCCOCCOc2(c1)    -0.280
*60903-21-1 O=C(OCOC)C4N3C(=O)C(N1C(=O)C(NC1(C)C)c2ccc(O)cc2)C3SC4(C)(C)     0.300
*60908-29-4 O=C1NC(=O)N(C=C1(F))C(=O)N(C)C    -0.370
+60980-82-7 c1cc(cc(c1)Cl)C2NCCS2     2.040
-61019-78-1 N#CC(c1ccccc1)(Cn2cncc2)CCCC     2.940
-61137-49-3 O=NN(C(=O)NC1CCC(COC(=O)C)CC1)CCCl     2.240
#61151-66-4 O1CCN(CC1c2cccc(c2)Cl)C(C)C     3.270
+61192-50-5 O=C2N(C)C(O)(c1cnccc1)CC2    -0.570
+61213-25-0 O=C2N(c1cccc(c1)C(F)(F)F)CC(CCl)C2Cl     3.360
-61224-32-6 OCc1ccc(N)cc1    -0.220
*61251-77-2 O=C1NC=C(F)C(=O)N1C(=O)c2ccccc2     0.800
-61257-02-1 O=CCC2CC(C(=O)C=CC(=CC(CO)C(OC(=O)CC(O)C(C)C2(OC1OC(C)C(O)C(N(C)C)C1(O)))CC)C)C     0.990
#61328-44-7 O(c1ccc(c(c1)Cl)Cl)c2ccccc2Cl     5.500
*61328-45-8 O(c1ccc(cc1)Cl)c2cc(c(cc2Cl)Cl)Cl     5.990
*61345-66-2 O=C(N)NC(=O)C(C(C)C)Cl     1.000
-61346-84-7 O=C1NC(=O)C(C(=O)N1C)(CC=C)CC     1.350
+61346-87-0 O=C1NC(=O)C(C(=O)N1C)(CC)C(c2ccccc2)C     3.140
#61367-70-2 O(c1cc(cc(OC)c1(OC(C)C))CCN)C     1.520
*61367-72-4 O(c1cc(cc(OC)c1Br)CCN)C     2.030
#61380-40-3 O=C(OC)C3(N(c1ccccc1)C(=O)CC)(CCN(CCc2ccccc2)CC3(C))     4.220
#61405-48-9 O=C(OC)c1cc(ccc1[N+](=O)[O-])Sc2ccc(cc2Cl)C(F)(F)F     4.760
*61421-89-4 O=C(N)NC(=O)C(CC)(CC)Cl     1.400
+61422-45-5 O=C1NC(=O)N(C=C1(F))C(=O)NCCCCCC     2.630
*61432-55-1 O=C(N1CCCCC1)SC(c2ccccc2)(C)C     4.020
+61444-95-9 ON=Cc1nnc(C)s1     0.780
-61444-96-0 ON=Cc1nc(ns1)C     1.290
*61453-53-0 n2c(nc(c1ccccc1)c3ccccc23)C     3.100
+61477-96-1 O=C(O)C4N3C(=O)C(NC(=O)C(NC(=O)N1C(=O)C(=O)N(CC)CC1)c2ccccc2)C3SC4(C)(C)     0.500
-61477-97-2 N1=C(N(CC1)C(C)C)CN3c2cc(ccc2SCCCC3)Cl     5.150
#61544-20-5 n1cc(c(nc1N)N)Cc2cc(c(c(c2)N(C)C)C)N(C)C     2.060
#61544-21-6 O=C(N(c1cc(cc(c1(OC))N(C)C)Cc2cnc(nc2(N))N)C)C     1.010
*61544-22-7 n1cc(c(nc1N)N)Cc2cc(c(OC)c(c2)N(C)C)N(C)C     2.050
+61544-27-2 n1cc(c(nc1N)N)Cc2cc(cc(c2)NC)NC     0.440
+61544-28-3 O=C(N(c1cc(cc(NC)c1C)Cc2cnc(nc2(N))N)C)C     0.530
+61554-12-9 O=C1N(c3ccc(cc3(C(=NC1)c2ccccc2))[N+](=O)[O-])CC(O)CO     0.960
-61566-63-0 O=C(O)c1ccc(N)cc1(OCCCCC)     2.380
#61566-64-1 O=C(O)c1ccc(N)cc1(OCCC(C)C)     2.300
*61573-39-5 n1cc(c(nc1N)N)Cc2cc(cc(c2)N(C)C)N(C)C     1.600
*61573-40-8 n1cc(c(nc1N)N)Cc2cc(NC)c(OC)c(c2)N(C)C     1.560
+61597-27-1 Oc1cc(cc2OC(C)(C)C3CC=C(C)CC3(c12))C(C)(C)CCCCCC     9.960
+61601-23-8 O=C(Oc1c(OC)c(OC)c(OC(=O)C)c2ccccc12)C     2.390
*61638-07-1 O(c1cc(c(OC)cc1CC(N)C)SC)C     2.170
#61638-09-3 O(c1cc(c(OC)cc1CCN)SC)C     1.810
#61655-72-9 n1cc(nc(c1)Cl)N(C)C     1.950
*61706-06-7 O=C(c1ccccc1)c2ccc(cc2)NC(=O)N(C)C     2.590
-61782-00-1 O=C(OCCCCC)C(C(=O)OCCCCC)=C1SCCS1     5.600
#61798-70-7 c2cc(c1c(cc(c(c1Cl)Cl)Cl)Cl)c(c(c2)Cl)Cl     7.250
+61820-94-8 O=C(c1ccc(cc1)Cl)CS(=O)(=O)c2ccc(cc2)C     3.430
#61820-95-9 O=C(c1ccc(cc1)C)CS(=O)(=O)c2ccc(cc2)C     3.300
-61887-92-1 n1c(csc1CCN)c2ccccc2     2.220
-62008-55-3 Fc1cccc(c1)C2OCCNC2     1.420
-62008-56-4 O1CCNCC1c2cccc(c2)C     1.520
-62036-62-8 O=C1C=NN=C(N1(N))SC     0.380
*62100-41-8 O=C(Nc1ccc(cc1)Cl)C(O)(C)C     2.000
#62100-54-3 O=C(Nc1ccc(cc1)[N+](=O)[O-])C(O)(C)C     1.610
*62100-83-8 O=C1c2ccc(NC(=O)C)c(c2(OC(=C1C)C))[N+](=O)[O-]     1.610
+62163-09-1 n1ccnc2c1cccc2Cl     1.750
-62171-37-3 Cl[Sn]Cl    -2.470
-62174-83-8 n1ccc(cc1)CCCCN     0.860
-62178-32-9 OCC1OC(OCCC)C(O)C(O)C1(O)    -1.660
*62251-73-4 O=C(NNC(C)C)COc1ccccc1C     1.830
#62251-74-5 O=C(NNC(C)C)COc1ccccc1(OC)     1.110
*62251-75-6 O=C(NNC(C)C)COc1cccc(OC)c1     1.330
*62433-26-5 O=C(c1ccc(cc1)Cl)c2cc(F)ccc2(O)     4.050
#62484-15-5 O=C1NC(=O)c2ccc(cc2(N1))C     0.550
*62484-16-6 O=C1NC(=O)c2cc(ccc2(N1))C     0.550
*62567-44-6 n1nc(OCC)ccc1     0.630
+62571-86-2 O=C(O)C1N(C(=O)C(C)CS)CCC1     0.340
-62580-80-7 O=[N+]([O-])c1cnc(n1CC(O)CO)C    -0.590
*62774-57-6 O=C(NN)Nc1ccc(cc1)C     0.690
*62774-58-7 O=C(NN)Nc1ccccc1(OC)    -0.150
#62774-59-8 O=C(NN)Nc1ccc(OC)cc1     0.170
-62783-49-7 O=NN(C)Cc1cccc(c1)C     1.960
+62783-50-0 O=NN(C)Cc1ccc(cc1)C     2.140
#62850-32-2 O=C(N(C)C)SCCCCOc1ccccc1     3.280
#62924-70-3 O=[N+]([O-])c1cc(cc(c1N(Cc2c(F)cccc2Cl)CC)[N+](=O)[O-])C(F)(F)F     5.450
*62937-22-8 O=CNc2cccc1cccnc12     1.800
*62973-76-6 O=[N+]([O-])c2cnc(C=Cc1nc(ncc1)N)n2C     0.850
+63020-20-2 O=C(Nc1ccc3c(c1)[nH]c2ccccc23)C     3.020
+63075-06-9 O=C(OCCCCC)Nc1ccccc1     3.800
+63144-76-3 O1c2ccccc2(OCCOCCOCCOCCOCCOCCOCCOCC1)     0.230
-63224-18-0 O=C(NCCN(C)C)c1ccccc1     1.100
*63253-20-3 O=C(OC(c1ccc(OC)cc1)C(Cl)(Cl)Cl)C     3.720
*63346-71-4 N(=C1NCCN1)c2cc(c(OC)cc2(OC))Cl     1.380
#63346-72-5 N(=C1NCCN1)c2ccc(cc2(OC))C     1.640
#63346-73-6 N(c1ccc(cc1)Br)=C2NCCN2     1.750
*63346-74-7 N2=C(Nc1c(cccc1C(C)C)C(C)C)NCC2     3.040
+63407-51-2 OCC1OC(C(O)C(O)C1(O))SCCC    -1.180
-63407-52-3 OCC1OC(C(O)C(O)C1(O))SCCCC    -0.540
+63407-53-4 OCC1OC(C(O)C(O)C1(O))SCc2ccccc2    -0.470
+63407-54-5 OCC1OC(C(O)C(O)C1(O))SCCc2ccccc2    -0.100
#63472-04-8 O=C(O)C(C)CC(=O)c1ccc(cc1)c2ccccc2     3.400
+63474-05-5 OC(COCc1ccccc1)CNC(C)(C)C     1.700
-63491-77-0 O=C(NO)NC(C)(C)C     0.500
#63553-30-0 O(c1ccc(cc1)Cl)c2c(cc(cc2Cl)Cl)Cl     5.920
+63574-83-4 O=C1Nc3ccc(cc3(C(=NC1)c2ccccc2Br))Cl     3.170
+63634-21-9 O=[N+]([O-])c1nc(n(c1)C)Cl     0.190
+63646-51-5 O(c1ccc(cc1)Cl)c2ccc(c(c2)Cl)Cl     5.880
*63646-55-9 O(c1ccc(cc1)Cl)c2c(c(cc(c2Cl)Cl)Cl)Cl     6.410
#63655-40-3 N#Cc1ccc2[nH]c(nc2(c1))N     1.130
*63659-18-7 OC(COc1ccc(cc1)CCOCC2CC2)CNC(C)C     2.810
+63729-98-6 O=C(OC)C(N(C(=O)c1ccccc1)c2ccc(F)c(c2)Cl)C     3.000
-63782-90-1 O=C(OC(C)C)C(N(C(=O)c1ccccc1)c2ccc(F)c(c2)Cl)C     3.690
-63837-33-2 O(c1ccccc1)c3ccc(OCC2OC(OC2)CC)cc3     4.350
#63893-52-7 n2cnc1c(ccs1)c2N(C)C     1.820
*63951-01-9 NC(Cc1ccccc1)CCC     2.790
-63968-64-9 O=C4OC1OC2(OOC13(C(CCC(C)C3(CC2))C4C))(C)     2.900
*64002-57-9 O=C1OC(c2ccccc12)C(C)C     2.100
+64028-99-5 O=C(ON=C(C)SC)N(C)SN(C(=O)OCC)C     1.900
+64029-01-2 O=C(ON=C(C)SC)N(C)SN(C(=O)OC(C)(C)C)C     2.800
+64055-10-3 O=C(ON=C(C)SC)N(C)SN(C(=O)OC)C     1.400
+64098-82-4 O=C1NC(=O)N(C=C1(F))C(=O)NCCCC     1.440
+64098-85-7 O=C1NC(=O)N(C=C1(F))C(=O)NCCCCCCCC     3.900
*64118-84-9 O=C(O)Cc2ccccc2(Nc1c(cc(O)cc1Cl)Cl)     3.700
-64124-14-7 ON(c1nc(nc(n1)N(C)C)N(C)C)C     1.610
-64124-20-5 n1c(nc(nc1N(C)CC)N(C)CC)N(C)CC     3.900
+64124-21-6 OCN(c1nc(nc(n1)N(C)CO)N(C)CO)C     0.400
*64230-41-7 O=C(N)c1cccn1C     0.450
#64249-01-0 O=C(N(c1ccc(cc1)Cl)C(C)C)CSP(OC)(OC)=S     3.810
#64253-39-0 N#CSO     0.320
-64272-13-5 O=C2C=C3C(F)CC1C4CC(C)C(O)(C(=O)COC(=O)C(C)(C)C)C4(C)(CC(O)C1(C3(C=C2Cl)C)Cl)     4.730
-64272-18-0 O=C(OC3(C(=O)CO)(C(C)CC2C4CC(F)C1=CC(=O)C(=CC1(C)C4(F)(C(O)CC23(C)))Cl))CC     2.990
+64312-78-3 O=C(OCc1ccccc1)C2C(C=C(C)C)C2(C)(C)     5.490
#64360-42-5 O=C(O)Cc2ccc(OCc1ccccc1)c(c2)C     3.370
-64399-29-7 O=C(N)C1=CN(C2=CCCC(N2(C1(=O)))C)C     0.120
#64405-35-2 O=C(OCC)C1=CN=C2N(C1(=O))CC(C)CC2     0.710
+64431-77-2 O=C(N)c1c(OC)cccc1[N+](=O)[O-]    -0.260
#64462-06-2 N#CN=[N+]([O-])c1cccc(c1)C     2.490
+64544-07-6 O=C(OCC3=C(C(=O)OC(OC(=O)C)C)N2C(=O)C(NC(=O)C(=NOC)c1occc1)C2SC3)N     0.890
*64560-17-4 o2c1cc(cc(c1c3c2cc(cc3Cl)Cl)Cl)Cl     6.340
-64628-44-0 O=C(NC(=O)c1ccccc1Cl)Nc2ccc(OC(F)(F)F)cc2     4.910
*64638-08-0 O(c1cc(c(OC)cc1CCC)CC(N)C)C     3.370
+64638-09-1 O(c1cc(c(OC)cc1CCCC)CC(N)C)C     4.000
-64638-10-4 O(c1cc(c(OC)cc1CCCCC)CC(N)C)C     4.430
#64649-43-0 O=C(OCC(=O)N)c1ccccc1     0.690
#64649-57-6 O=C(OCC(=O)NCC)c1ccccc1     1.280
*64649-63-4 O=C(OCC(=O)N(CC)CC)c1ccccc1     2.060
*64663-59-8 O=C(NC)c1oc2ccccc2(c1)     1.850
*64673-04-7 O=Cc1ccc(OCCO)c(OC)c1     0.580
+64674-86-8 O=C(OCC)C=C2NC(=O)C(N1CCCCC1)S2     2.340
+64691-86-7 N#CC(C#N)=NNc1ccc(cc1C)[N+](=O)[O-]     3.550
+64691-87-8 N#CC(C#N)=NNc1ccc(cc1[N+](=O)[O-])C     2.500
*64693-23-8 O=C1C=CC(=NBr)C=C1     1.120
#64694-85-5 O=C(Nc1ccc(c(c1)Cl)Cl)C(F)(F)F     3.900
#64778-75-2 O(c1cc(cc(OC)c1(OCCCC))CCN)C     2.320
*64778-79-6 O(c1cc(cc(OC)c1Br)CC(N)C)C     2.440
+64810-90-8 O=C1NC(=O)C(C(=O)N1)(CC)CCCCCCCC     3.780
-64810-91-9 O=C1NC(=O)C(C(=O)N1)(CC)CCCCCCCCC     4.000
*64835-48-9 O=C(Nc1cc(c(c(c1)C)Br)C)C     3.280
+64843-83-0 O=C(OCCOCn2cnc1C(=O)NC(=Nc12)N)CCC    -0.080
*64889-77-6 O=C1NC(=O)C(C(=O)N1C)(CC=C)CC(=C)Br     1.780
-64902-72-3 O=C(Nc1nc(nc(n1)C)OC)NS(=O)(=O)c2ccccc2Cl     2.000
-64980-40-1 OC(COc1ccccc1)CNC(C)(C)C     1.500
*65016-34-4 O=C(NCCN(CC)CC)c1ccccc1(OC)     1.980
#65016-46-8 N#Cc1cc(C(=O)NCCN(CC)CC)c(OC)cc1(N)     1.940
+65052-47-3 FC(F)(F)Sc1cccc(c1)c2nc(nc(n2)N)N     3.200
+65052-49-5 n1c(nc(nc1N)c2cccc(c2)SC)N     2.160
*65052-50-8 O=S(=O)(c1cccc(c1)c2nc(nc(n2)N)N)C     0.290
#65052-53-1 FC(F)(F)c1ccc(c(c1)c2nc(nc(n2)N)N)Cl     2.270
#65052-55-3 n1c(nc(nc1N)c2cc(ccc2(OC))Br)N     1.530
-65075-00-5 O(c1ccc(cc1)Cl)c2cc(ccc2Cl)Cl     5.660
#65075-01-6 O(c1ccc(cc1)Cl)c2ccc(c(c2Cl)Cl)Cl     6.140
#65075-02-7 O(c1ccc(c(c1Cl)Cl)Cl)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl     7.840
+65101-39-5 O=C(NC23(CC1CC(CC(C1)C2)C3))NP(=O)(N4CC4)N5CC5     1.810
-65118-48-1 O=C(N)C(NC(=O)C(NC(=O)C)Cc1ccccc1)C(C)C     0.430
-65118-51-6 O=C(N)C(NC(=O)CNC(=O)C(NC(=O)C)Cc1ccccc1)CC(C)C     0.600
#65225-84-5 O=C(NC)c1nonc1C     0.560
*65225-88-9 O=C(Nc1nonc1C)C     0.170
+65243-35-8 O=C(OCOC(=O)C(C)(C)C)C4=C(CSc1nnnn1C)CSC3N4(C(=O)C3(NC(=O)C(=NOC)c2nc(N)sc2))     1.740
-65243-53-0 O=C(OCOC(=O)C(C)(C)C)C3=C(COC(=O)C)CSC2N3(C(=O)C2(NC(=O)C(=NOC)c1nc(N)sc1))     2.620
*65247-10-1 O=C1Nc3ccc(cc3(C(=NC1)c2ccccc2Br))Br     3.300
*65247-11-2 O=C1Nc3ccc(cc3(C(=NC1)c2cccc(c2)Br))Br     3.880
#65247-12-3 O=C1Nc3ccc(cc3(C(=NC1)c2ccc(cc2)Br))Br     4.040
#65247-13-4 O=C1Nc3ccc(cc3(C(=NC1)c2cccc(c2)Cl))Br     3.630
*65247-14-5 O=C1Nc3ccc(cc3(C(=NC1)c2ccc(cc2)Cl))Br     3.780
*65261-13-4 O=C(c2cccc(Oc1ccccc1)c2)N(C)C     2.570
#65261-51-0 O=C(NC(C)C)c2cccc(Oc1cc(ccc1C)C)c2     4.350
#65261-99-6 O=C(NC(C)(C)C)c2cccc(Oc1cc(ccc1C)C)c2     4.780
*65262-21-7 O=C(NC)c2cccc(Oc1cc(ccc1C)C)c2     3.760
*65277-42-1 O=C(N5CCN(c4ccc(OCC1OC(OC1)(c2ccc(cc2Cl)Cl)Cn3cncc3)cc4)CC5)C     4.350
*65283-97-8 n1nc(oc1N)C(C)C     0.200
#65300-53-0 O=[N+]([O-])c2ccc(OCCN1CCOCC1)cc2     1.540
-65329-13-7 O=C1NC(=O)C(C(=O)N1C)(C2=CCCCCC2)CC     2.820
-65347-84-4 O=C(OCCN1CCOCC1)Nc2ccccc2(OCCC)     2.780
-65347-85-5 O=C(OCCN1CCOCC1)Nc2ccccc2(OCCCC)     3.250
-65347-86-6 O=C(OCCN1CCOCC1)Nc2ccccc2(OCCCCC)     3.700
-65347-87-7 O=C(OCCN1CCOCC1)Nc2ccccc2(OCCCCCC)     4.240
+65347-88-8 O=C(OCCN1CCOCC1)Nc2ccccc2(OCCCCCCC)     4.510
+65347-90-2 O=C(OCCN1CCOCC1)Nc2cccc(OCCC)c2     3.040
+65347-91-3 O=C(OCCN1CCOCC1)Nc2cccc(OCCCC)c2     3.620
-65347-92-4 O=C(OCCN1CCOCC1)Nc2cccc(OCCCCC)c2     4.130
-65347-93-5 O=C(OCCN1CCOCC1)Nc2cccc(OCCCCCC)c2     4.730
-65347-94-6 O=C(OCCN1CCOCC1)Nc2cccc(OCCCCCCC)c2     5.280
-65347-96-8 O=C(OCCN1CCOCC1)Nc2ccc(OCCC)cc2     2.780
+65347-97-9 O=C(OCCN1CCOCC1)Nc2ccc(OCCCC)cc2     3.350
-65347-98-0 O=C(OCCN1CCOCC1)Nc2ccc(OCCCCCC)cc2     4.510
-65347-99-1 O=C(OCCN1CCOCC1)Nc2ccc(OCCCCCCC)cc2     4.960
+65348-00-7 O=C(OCCN1CCOCC1)Nc2ccc(OCCCCCCCC)cc2     4.800
+65356-76-5 O=C(N)C(NC(=O)C(NC(=O)C)Cc1ccc(O)cc1)CC(C)C     0.320
-65374-46-1 O=C(OCCN1CCOCC1)Nc2ccc(OCCCCC)cc2     3.960
+65445-59-2 O=NN1CC(C)CC(C)C1     1.530
#65446-98-2 O=C(Nc1ccc(cc1)CC)CN2CCCCC2     3.520
+65448-74-0 N#Cc1cccc(c1)NC(=O)OC     1.770
-65466-50-4 O=C3C=C4C(F)CC2C5CC1OC(OC1(C(=O)CO)C5(C)(CC(O)C2(F)C4(C=C3Cl)C))(C)C     2.990
*65490-84-8 O(c1ccc(cc1)C2=C(C(=S)SS2)C)C     4.100
#65510-45-4 c1cc(cc(c1c2ccc(c(c2Cl)Cl)Cl)Cl)Cl     6.610
*65514-04-7 [O-][n+]1onc(c1Cl)C     0.900
+65542-14-5 O=C(O)c2ccc(N=NN(C)Cc1ccc(cc1)Cl)cc2     4.850
+65542-15-6 O=C(O)c2ccc(N=NN(C)Cc1ccc(cc1)[N+](=O)[O-])cc2     4.030
+65542-16-7 N#Cc1ccc(cc1)CN(N=Nc2ccc(cc2)C(=O)O)C     3.600
-65542-17-8 O=C(O)c2ccc(N=NN(C)Cc1ccc(cc1)C)cc2     4.750
-65542-18-9 O=C(O)c2ccc(N=NN(C)Cc1ccc(OC)cc1)cc2     4.430
+65542-19-0 O=C(O)c2ccc(N=NN(C)Cc1ccc(cc1)NC(=O)C)cc2     3.350
+65542-21-4 N#Cc2ccc(N=NN(C)Cc1ccccc1)cc2     3.820
*65570-20-9 O(c1ccccc1(NCCCC))C     2.850
-65570-49-2 O=C(Nc1cccc(OCC)c1)CN2CCCCC2     3.170
+65587-38-4 O=C(O)c2ccc(N=NN(C)Cc1ccccc1)cc2     4.040
#65611-47-4 FC(F)(F)CCCCCO     1.640
-65754-05-4 O=C1C=CN=C2N1CCCC2    -0.140
#65783-69-9 O=C(OCC(=O)N(CC)CC)c1ccccc1(O)     1.990
-65873-69-0 n1cc(c(nc1N)N)Cc2ccc(nc2(OC))OC     2.010
#65886-71-7 O=C1N=C(N=CN1C2OC(CO)C(O)C2(O))N    -2.170
#65902-59-2 O=[N+]([O-])c1nc([nH]c1)Br     0.710
-65907-26-8 O=C(Oc2cccc1c2(OC(C)(C)C1))N(C)SN(C(=O)OC)C     3.000
+65907-27-9 O=C(Oc2cccc1c2(OC(C)(C)C1))N(C)SN(C(=O)OCC)C     3.500
+65907-30-4 O=C(Oc2cccc1c2(OC(C)(C)C1))N(C)SN(C(=O)OCCCC)C     4.700
-65907-54-2 O=C(ON=C(C(=O)N(C)C)SC)N(C)SN(C(=O)OC)C    -0.070
*65936-23-4 N(=C1NCCN1)c2c(cc(cc2C)Br)C     2.800
#65936-24-5 N(=C1NCCN1)c2c(cc(OC)cc2Cl)Cl     1.600
+65936-25-6 N(=C1NCCN1)c2c(cccc2Br)Cl     1.730
#65936-26-7 O=[N+]([O-])c2cc(c(N=C1NCCN1)c(c2)Cl)Cl     2.100
*65980-97-4 O=C(OC3(C(=O)CO)(CCC2C4CCC1=CC(=O)CCC1(C)C4(C(O)CC23(C))))CC     2.700
+65988-94-5 O=[N+]([O-])c1nccn1CC(O)COCC     0.040
*66063-05-6 O=C(Nc1ccccc1)N(Cc2ccc(cc2)Cl)C3CCCC3     4.820
+66073-53-8 O=C(N)c1c(cccc1Br)Cl     1.000
+66073-54-9 O=C(N)c1c(F)cccc1Cl     0.490
+66079-85-4 n1nc(oc1c2ncccc2)C     0.460
-66108-93-8 O=C(NCC(O)CO)c1c(c(C(=O)NCC(O)CO)c(c(c1I)N(C(=O)C)CCO)I)I    -2.470
+66108-95-0 O=C(NCC(O)CO)c1c(c(C(=O)NCC(O)CO)c(c(c1I)N(C(=O)C)CC(O)CO)I)I    -3.050
*66203-00-7 O=C(Nc2c(OC)c3ccoc3(c(OC)c2(OCCN1CCCC1)))NC     1.380
-66283-26-9 O=C1N(C(=O)CCCCCCCCCCC)CCC1     5.050
-66308-18-7 O=C(OC)NC2=NCC(c1ccccc1)N2C     1.570
*66308-26-7 O=C(OC)NC2=NCC(c1ccccc1(F))N2C     1.530
*66308-27-8 O=C(OC)NC2=NCC(c1ccccc1Cl)N2C     2.080
#66308-28-9 O=C(OC)NC2=NCC(c1ccc(cc1)Cl)N2C     2.170
+66308-35-8 O=C(OCC)NC2=NCC(c1cccc(c1C)C)N2C     2.570
+66323-44-2 [N-]=[N+]=NC1CC(OC1(CO))n3cnc2c(ncnc23)N     0.350
#66332-96-5 O=C(Nc1cccc(OC(C)C)c1)c2ccccc2C(F)(F)F     3.700
+66346-83-6 O=C(N)c1nnc(cc1)Cl     0.000
-66357-35-5 O=[N+]([O-])C=C(NC)NCCSCc1oc(cc1)CN(C)C     0.270
+66381-49-5 O=C(ON=C(C)SC)N(C)SN(C(=O)OCCCCCC)C     4.200
+66381-51-9 O=C(ON=C(C)SC)N(C)SN(C(=O)OCCCC)CCCC     4.200
+66381-55-3 O=C(ON=C(C)SC)N(C)SN(C(=O)OC)CCCC     2.500
#66432-03-9 O=CNC=Cc1ccccc1     1.950
*66432-08-4 O=CNC=Cc1ccc(OC(=O)C)cc1     1.320
#66451-06-7 OC(COc1ccccc1C3CC2CCC3(C2))CNC(C)C     4.170
-66469-80-5 O=C(ON=C(C)SC)N(C)SN(C(=O)C1CC1)C     1.700
*66480-64-6 n1nn(c2ccccc12)C3CCCC3     2.610
-66480-65-7 n1c3ccccc3(nn1C2CCCCC2)     3.630
*66516-96-9 N#Cc1ccc(C=CNC=O)cc1     1.620
-66521-48-0 O=C(N)Nc1ccc(N=NN(C)C)cc1     1.250
-66521-49-1 O=C(N)c1ccc(N=NN(C)CCCCCCCC)cc1     4.700
-66536-69-4 n1c3ccccc3(nn1C2CCCC2)     3.040
+66536-70-7 n1nn(c2ccccc12)C3CCCCC3     3.110
*66542-37-8 O=C(OCN1C=C(F)C(=O)NC1(=O))CCC     0.470
#66635-84-5 O=C(c1ccccc1C)c2ccc3n2CCC3(C(=O)O)     2.900
#66635-90-3 O=C(O)C3c2ccc(C(=O)c1ccc(F)cc1)n2CC3     2.820
#66644-81-3 O=C(NCC1N(CC=C)CCC1)c2cc(cc(OC)c2(OC))S(=O)(=O)N     1.470
-66675-75-0 O=C(Nc1c(cccc1C)C)CCN     0.620
-66706-98-7 N#CC(C#N)=NNc2ccc(N=Nc1ccccc1)cc2     4.250
+66722-44-9 OC(COc1ccc(cc1)COCCOC(C)C)CNC(C)C     1.870
-66794-60-3 O(c1cccc(c1)Cl)c2ccc(c(c2)Cl)Cl     5.740
*66843-01-4 O=C1NC(=O)C(C(=O)N1)(C)CC=C(C)C     1.170
#66895-70-3 O=C(Oc1cccc(c1)C)CNC(=O)c2ccccc2     2.720
-66974-58-1 N(=NN(C)C)c1ccccc1I     3.500
-66974-61-6 OCc1ccccc1(N=NN(C)C)     1.730
+66974-73-0 O=C(N)c1ccc(N=NN(C)CC=C)cc1     2.090
-66974-76-3 O=C(N)c1ccc(N=NN(OC)C)cc1     1.190
#66974-78-5 O=C(N)c1ccc(OC)c(N=NN(C)C)c1     0.440
-66974-82-1 N#Cc1cc(C#N)cc(N=NN(C)C)c1     2.180
+66974-88-7 O=C(NC)c1ccccc1(N=NN(C)C)     1.830
+66974-90-1 N#CCNC(=O)c1ccccc1(N=NN(C)C)     1.790
*66974-92-3 N#CNC(=O)c1ccccc1(N=NN(C)C)     0.800
-66975-11-9 O=C(N(N=Nc1ccc(cc1)C)C)C     3.230
+66975-13-1 O=C(NN)c1ccccc1(N=NN(C)C)     1.280
-66999-80-2 O=C(NCCCN(CC)CC)c1ccccc1     1.560
*66999-97-1 O=C(Oc1ccccc1)N2C=C(F)C(=O)NC2(=O)     0.640
#66999-98-2 O=C(OCc1ccccc1)N2C=C(F)C(=O)NC2(=O)     1.180
-66999-99-3 O=C(OCCCCCC)N1C=C(F)C(=O)NC1(=O)     2.040
#67003-50-3 O=C(O)c1ccc(cc1)COC     1.760
#67023-19-2 O=C(N(c1c(cccc1C)C)CCCN2CCCCC2)Cc3ccccc3     5.280
*67027-56-9 O=C1Nc3ccc(cc3(C(=NC1C)c2ccccc2Cl))[N+](=O)[O-]     2.720
+67028-19-7 O1c3cccc(c3(Oc2c1c(c(c(c2Cl)Cl)Cl)Cl))Cl     6.300
-67051-26-7 O=C1NC(=O)C(C(=O)N1)(CC=C(C)C)C(C)C     2.230
+67075-62-1 N#CC=Cc1oc(cc1)[N+](=O)[O-]     1.050
-67129-08-2 O=C(N(c1c(cccc1C)C)Cn2nccc2)CCl     2.130
*67227-56-9 Oc1ccc(cc1)C3c2cc(O)c(O)c(c2CCNC3)Cl     2.390
#67309-36-8 NC(Cc1ccccc1)CCCC     3.360
#67309-37-9 NC(Cc1ccccc1)C(C)(C)C     2.910
*67309-38-0 NC(Cc1ccccc1)CC(C)C     3.290
*67363-72-8 O=[N+]([O-])c1oc(cc1)C=CBr     2.450
*67410-39-3 N#CC(=NOP(=O)(OCC)N)c1ccccc1     0.720
-67410-45-1 N#CC(=NOP(=O)(OCC)N(C)C)c1ccccc1     3.290
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#67410-48-4 N#CC(=NOP(=O)(OCC)NCC)c1ccc(cc1)[N+](=O)[O-]     1.760
+67410-49-5 N#CC(=NOP(=O)(OCC)NCC)c1ccc(OC)cc1     2.390
*67460-68-8 O=[N+]([O-])c1cc(OC)c(cc1(OC))CC(N)C     1.740
*67481-22-5 o2c1c(cc(cc1Cl)Cl)c3cc(c(c(c23)Cl)Cl)Cl     6.590
#67517-48-0 o2c1ccc(cc1c3c2c(c(c(c3Cl)Cl)Cl)Cl)Cl     6.790
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#67562-39-4 o2c1c(cc(c(c1Cl)Cl)Cl)c3c2c(c(c(c3Cl)Cl)Cl)Cl     7.920
*67564-91-4 O1C(C)CN(CC1C)CC(C)Cc2ccc(cc2)C(C)(C)C     4.930
*67747-09-5 O=C(n1cncc1)N(CCOc2c(cc(cc2Cl)Cl)Cl)CCC     4.100
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-67774-31-6 O=NN1CC(NC(C)C1)C     0.730
+67832-97-7 O=C(N)c1ccccc1CC     1.170
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*67856-65-9 O=NN(CCOC)CCOC    -0.380
-67856-66-0 O=NN(CCOCC)CCOCC     0.790
*67888-96-4 c1cc(c(cc1Br)c2cc(c(cc2Br)Br)Br)Br     7.100
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-67950-78-1 O1c2ccccc2(OCCOCCOCCOCCOCCOCC1)     0.570
*68019-78-3 O=[N+]([O-])c1[nH]cnc1(OC)     0.130
+68085-85-8 N#CC(OC(=O)C1C(C=C(C(F)(F)F)Cl)C1(C)(C))c3cccc(Oc2ccccc2)c3     6.900
-68133-69-7 N#CCCN(c3ccc(N=Nc2nc1ccc(cc1s2)[N+](=O)[O-])cc3)CCOC(=O)C     4.080
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#68160-69-0 O=C(OCC(OC(=O)C)Cn1ccnc1[N+](=O)[O-])C    -0.050
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-68160-71-4 O=[N+]([O-])c1nccn1CC(O)COC=CC     0.280
#68162-37-8 O=C(OC)C(=Cc1oc(cc1)[N+](=O)[O-])[N+](=O)[O-]     1.600
-68162-38-9 O=C(OC)C(=Cc1oc(cc1)Br)[N+](=O)[O-]     2.740
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*68359-37-5 N#CC(OC(=O)C1C(C=C(Cl)Cl)C1(C)(C))c3ccc(F)c(Oc2ccccc2)c3     5.950
#68367-52-2 O=C1NC(=O)C2(N1)(c3cc(F)ccc3(OCC2))     0.780
-68556-59-2 O=C(NCC1N(CCC)CCC1)c2cc(ccc2(OC))S(=O)(=O)N     2.160
*68659-48-3 O=C(OCC(=O)NC(=O)C)c1ccccc1     1.240
#68661-74-5 O=C(OCOC(=O)C(C)(C)C)C3=C(COC(=O)C)CSC2N3(C(=O)C2(NC(=O)Cc1cccs1))     1.570
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#68681-75-4 O=C1c5cccc(OC)c5(C(=O)c2c(O)c4c(c(O)c12)CC(O)(C(=O)C)CC4(OC3OC(C)C(O)C(NC(=O)CN(C)C)C3))     1.260
+68694-11-1 FC(F)(F)c2cc(ccc2(N=C(n1cncc1)COCCC))Cl     1.400
#68709-03-5 O=C(OCC)NN1CC=CCC1     1.090
+68776-62-5 N#Cc1cnncc1    -0.630
-68840-05-1 O=C(Oc2cccc1c2(OC(C)(C)C1))N(C)SN(C(=O)C)C     2.700
+68877-63-4 N#CCCN(c2cc(NC(=O)C)c(N=Nc1c(cc(cc1Br)[N+](=O)[O-])[N+](=O)[O-])cc2(OC))CC=C     5.400
#68885-48-3 n1cc(c(nc1N)N)Cc2ccc(c(OC)c2)SC     1.920
*68902-57-8 n1cc(c(nc1N)N)Cc2cc(OC)c(c(OC)c2)SC     1.540
#68914-97-6 O(c1ccccc1Cl)c2ccc(cc2Cl)Cl     4.960
#68960-60-1 O=C1NC(C1)Sc2ccc(cc2)Cl     2.310
+69049-73-6 O=C(O)C=3Oc2c(cc1C(=O)C=C(C(=O)O)N(c1c2CCC)CC)C(=O)C=3     2.220
-69141-50-0 O=C(CC(n1ncnc1)C(O)C(C)(C)C)C(C)(C)C     1.950
#69148-74-9 O=C(Oc1ccccc1(OC(C)C))N(C)C     2.060
*69163-87-7 N(OC)=CCCc1ccccc1     2.140
*69194-89-4 O=C(NN)Nc1ccc(cc1)Cl     0.870
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#69218-44-6 O=C(O)CCCCn1nc2ccccc2(n1)     0.940
#69218-46-8 O=C(OCC)Cn2nnc1ccccc12     1.300
*69218-47-9 O=C(OCC)CCn2nnc1ccccc12     1.600
#69218-48-0 O=C(OCC)CCCn2nnc1ccccc12     1.860
-69218-51-5 O=C(OCC)Cn1nc2ccccc2(n1)     1.850
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+69327-76-0 O=C2N(c1ccccc1)CSC(=NC(C)(C)C)N2C(C)C     4.300
*69335-91-7 O=C(O)C(Oc2ccc(Oc1ncc(cc1)C(F)(F)F)cc2)C     3.180
+69397-85-9 O=C(NC)CCc2c[nH]c1ccccc12     1.230
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-69513-13-9 O=C(OCC)C(=Cc1oc(cc1)[N+](=O)[O-])C(=O)OCC     2.500
*69519-61-5 O=C1NC(=O)C(C(=O)N1C)(CC(=C)Br)C(C)CC     2.430
#69527-40-8 N#CC(C#N)=Cc1oc(cc1)I     2.420
-69527-41-9 N#CC(=Cc1oc(cc1)I)C(=O)OC     2.850
*69530-81-0 n1cc(c(nc1N)N)Cc2cc(OC)c(c(OCC)c2)C(=C)C     2.650
#69698-57-3 o2c1c(cc(cc1Cl)Cl)c3c2c(cc(c3Cl)Cl)Cl     6.340
#69741-89-5 n1nc(oc1N)CCC     0.230
#69741-90-8 n1nc(oc1N)CC(C)C     0.400
*69741-91-9 n1nc(oc1N)C(C)CC     0.620
*69741-92-0 n1nc(oc1N)C(C)(C)C     0.480
#69741-93-1 n1nc(oc1N)CCCCC     1.100
#69741-94-2 n1nc(oc1N)CCCCCC     1.430
#69806-50-4 O=C(OCCCC)C(Oc2ccc(Oc1ncc(cc1)C(F)(F)F)cc2)C     4.500
#69808-71-5 O=C(NC)c1cc2ccccc2([nH]1)     1.900
*69808-72-6 O=C(NCC)c1cc2ccccc2([nH]1)     2.320
-69810-98-6 O=C(OC)NC1=NCC(N1)c2ccc(cc2)C(C)C     2.600
#69811-11-6 O=C(OC)NC1=NCC(N1)c2cccc(F)c2     1.410
-69811-19-4 O=C(OC)NC1=NCC(N1)c2ccccc2Br     1.850
-69811-22-9 O=C(OC)NC1=NCC(N1)c2cccc(c2)Br     2.090
+69852-96-6 O=C(OCCN1CCCCC1)Nc2ccccc2(OCCC)     3.810
+69852-97-7 O=C(OCCN1CCCCC1)Nc2ccccc2(OCCCC)     4.370
+69922-40-3 O=C(Nc2ccc(OCCc1ccccc1)cc2)N(OC)C     4.500
+69945-50-2 n1cc(c(nc1N)N)Cc2ccc(N)cc2     0.220
*69945-51-3 n1cc(c(nc1N)N)Cc2ccc(cc2)N(C)C     1.820
*69945-58-0 n1cc(c(nc1N)N)Cc2cccc(c2)Cl     2.290
#69981-38-0 O=P(N(CC)CC)(N(CC)CC)N1CCCC1     2.390
*70026-41-4 O=C1C3=C(N=C2C=CC=CN12)CCC3     1.190
#70026-51-6 O=C1C3=C(N=C2C=CC(=CN12)C)CCC3     1.630
+70026-79-8 O=C1C3=C(N=C2N1CCCC2)CCC3     0.720
+70090-28-7 n1ccnc(OCCC)c1     1.840
-70172-32-6 O=C(O)Cc2ccccc2(Nc1cccc(c1Cl)Cl)     4.860
#70195-11-8 O=C(NN)C(C)CC    -0.330
+70290-53-8 O=C2N(c1ccccc1C)C(=O)CC2     0.290
*70381-44-1 O=C1C(=C(N=C2C=CC=C(N12)C)C)CC     1.860
+70381-46-3 O=C1C(=C(N=C2N1C(C)CCC2)C)CC     1.430
*70413-35-3 O=C1C(=C(N=C2C=CC=C(N12)C)CCC)CC     2.370
+70458-92-3 O=C(O)C1=CN(c2cc(c(F)cc2(C1(=O)))N3CCN(C)CC3)CC     0.270
+70458-96-7 O=C(O)C1=CN(c2cc(c(F)cc2(C1(=O)))N3CCNCC3)CC    -1.030
+70477-14-4 O=C(Nc1cccc(c1)C(C)(C)C)N(OC)C     3.210
+70579-34-9 O=C(c1cccc(c1)N2C(=NC(=NC2(C)C)N)N)C    -0.220
#70579-43-0 O=C(N)Nc3cccc(OCc1cccc(c1)N2C(=NC(=NC2(C)C)N)N)c3     0.900
+70606-63-2 N=1C(=NC(N(C=1N)c2cccc(OCCCC)c2)(C)C)N     2.030
*70648-16-7 o2c1cc(ccc1c3c2c(c(cc3Cl)Cl)Cl)Cl     6.230
*70648-24-7 o2c1c(ccc(c1c3c2c(cc(c3Cl)Cl)Cl)Cl)Cl     6.590
+70657-63-5 O=C(c1ccccc1Cl)N(C(C)C)C(C)C     3.000
*70661-85-7 O=S2(=O)(N=C(N(c1ncccc12)C)C)    -0.050
#70661-86-8 O=S2(=O)(N=C(Nc1ncccc12)C)    -0.250
+70785-03-4 c1ccc(cc1)C(c2ccc(cc2)C(C)(C)C)CCN(C)C     5.100
+70785-06-7 c1ccc(cc1)C(c2ccc(cc2)C(C)(C)C)CCCN(C)C     5.720
#70785-07-8 c1ccc(cc1)N(Cc2ccc(cc2)C(C)(C)C)CCN(C)C     5.340
*70859-35-7 O=C(Nc2cccc(OCCc1ccccc1)c2)N(C)C     3.390
+70866-07-8 O=NN(C(=O)NC1C(O)OC(CO)C(O)C1(O))CCCl    -0.660
#70872-82-1 o2c1ccc(c(c1c3c2c(c(cc3Cl)Cl)Cl)Cl)Cl     6.510
+70873-69-7 O=C(O)C(N)CC23(CC1CC(CC(C1)C2)C3)     0.430
*70934-02-0 O=C1c3c(N=C2N1CCC2)cccc3C     1.590
+70959-58-9 N#Cc1cc(cnc1Cl)c2ccncc2     1.740
*70959-61-4 N#Cc1cc(cnc1(OC))c2ccncc2     2.020
*70965-23-0 O=C(OC)Cn1nc(nc1)[N+](=O)[O-]    -0.380
*70999-47-2 O=C(OCC)C1=CN=C2N(C1(=O))CCC(C)C2     0.660
+71006-72-9 O=[N+]([O-])c1nccn1CC(O)COC(C)C     0.510
#71006-73-0 O=[N+]([O-])c1nccn1CCOC     0.120
*71006-74-1 O=[N+]([O-])c1nccn1CCCOc2ccccc2     2.380
-71006-75-2 O=C(C)Cn1ccnc1[N+](=O)[O-]    -0.340
*71006-76-3 O=[N+]([O-])c1nccn1CCOCC     0.530
#71006-77-4 O=[N+]([O-])c1nccn1CCOc2ccccc2     1.890
-71006-78-5 O=[N+]([O-])c1nc(n(c1)CC(O)COC)C    -0.360
+71006-79-6 O=[N+]([O-])c1nccn1CCS(=O)(=O)C    -1.300
+71006-80-9 O=[N+]([O-])c1nccn1CCS(=O)(=O)c2ccccc2     0.520
+71048-87-8 O=C(Oc2cc(OC(C)CCCc1ccccc1)cc3NC(C)C4CCC(O)CC4(c23))C     5.720
-71059-53-5 O=C(ON=Cc1ccc(cc1)Cl)NC     2.270
#71125-73-0 n1cc(c(nc1N)N)Cc2cc(OC)c(c(OC)c2)SCC     1.790
*71125-75-2 n1cc(c(nc1N)N)Cc2cc(OC)c(c(OC)c2)n3cccc3     1.780
+71195-58-9 O=C1N(N=NN1CCN3CCC(N(C(=O)CC)c2ccccc2)(COC)CC3)CC     2.160
*71203-60-6 O=S(=O)(c1cc(OC)c(OC)c(OC)c1)CC     1.050
*71203-61-7 O=S(=O)(c1cc(OC)c(OC)c(OC)c1)CCC(C)C     2.120
#71203-62-8 O=S(=O)(c1cc(OC)c(OC)c(OC)c1)CCC     1.560
+71203-63-9 O=S(=O)(c1cc(OC)c(OC)c(OC)c1)CC(O)c2ccccc2     1.650
*71203-64-0 O=S(=O)(c1cc(OC)c(OC)c(OC)c1)CCN(C)CCCC     2.050
*71203-66-2 O=S(=O)(c1cc(OC)c(OC)c(OC)c1)CCN(CCCC)CCCC     3.550
*71225-60-0 O=C(NCCN(CC)CC)c1cc(ccc1(OC))Br     3.200
#71225-61-1 O=C(NCCN(CC)CC)c1cc(cc(c1)Cl)Cl     3.770
-71283-80-2 O=C(OCC)C(Oc3ccc(Oc1nc2ccc(cc2(o1))Cl)cc3)C     4.580
+71295-34-6 O=C1C=C3C(=CC=C1(O))c2c(OC)c(OC)c(OC)cc2CCC3(NC(=O)C(F)(F)F)     1.820
*71317-09-4 O=C(NC(=O)C)NCC    -0.010
-71324-48-6 O=C1C=CC2=C(C=C1(OC))C(NC(=O)C(F)(F)F)CCc3cc(OC)c(OC)c(OC)c23     2.080
-71335-68-7 O=N1C(C)(C)CC(N(C)C)CC1(C)(C)     1.130
*71354-31-9 O=C(O)CCCC(=O)c1ccc(OC)c(c1)Cl     2.170
+71357-27-2 O(c1cccc(c1)C)[Si]23(OCCN(CCO2)CCO3)     0.150
#71422-67-8 O=C(NC(=O)c1c(F)cccc1(F))Nc3cc(c(Oc2ncc(cc2Cl)C(F)(F)F)c(c3)Cl)Cl     5.800
+71525-06-9 Oc1cc(cc(OC)c1(O))Cc2cnc(nc2(N))N    -0.310
#71548-53-3 O=C(OC)C1CC(=O)N(CCCCCC)C1     2.300
#71585-36-9 O(c1ccc(c(c1Cl)Cl)Cl)c2cc(c(cc2Cl)Cl)Cl     7.010
*71585-37-0 O(c1ccc(cc1Cl)Cl)c2ccc(c(c2Cl)Cl)Cl     6.280
*71585-39-2 O(c1ccc(c(c1Cl)Cl)Cl)c2ccc(c(c2Cl)Cl)Cl     6.820
#71585-40-5 O(c1ccc(c(c1Cl)Cl)Cl)c2cc(c(c(c2Cl)Cl)Cl)Cl     7.280
-71626-11-4 O=C(OC)C(N(C(=O)Cc1ccccc1)c2c(cccc2C)C)C     3.400
+71669-26-6 O1c3cccc(c3(Oc2c1cc(c(c2Cl)Cl)Cl))Cl     6.390
-71675-85-9 O=C(NCC1N(CC)CCC1)c2cc(c(N)cc2(OC))S(=O)(=O)CC     1.100
*71759-43-8 O=C(OC)N1C=C(F)C(=O)NC1(=O)    -0.680
-71809-37-5 O=C(OCOC(=O)C(C)(C)C)C4=C(CSc1nnnn1CCN(C)C)CSC3N4(C(=O)C3(NC(=O)Cc2nc(N)sc2))     1.570
#71859-30-8 O(c1cc(c(cc1Cl)Cl)Cl)c2cc(c(cc2Cl)Cl)Cl     6.720
-71879-58-8 O=C(N)CCCc1ccncc1    -0.090
+71925-15-0 O1c3ccc(c(c3(Oc2cc(c(c(c12)Cl)Cl)Cl))Cl)Cl     6.740
+71925-16-1 O1c3cc(c(c(c3(Oc2cc(cc(c12)Cl)Cl))Cl)Cl)Cl     6.530
-71963-77-4 O(C)C3OC1OC2(OOC14(C(CC2)C(C)CCC4(C3(C))))(C)     3.530
*71972-66-2 O=C2c3ccccc3(OC(c1ccccc1)=C2C)     3.920
#71990-00-6 Oc1ccc3c(c1)C4(CC)(CCN(CC2(O)(CC2))C(C3)C4(C)(C))     3.820
*71998-72-6 o2c1cc(cc(c1c3cc(cc(c23)Cl)Cl)Cl)Cl     6.370
#72111-57-0 N#Cc1ncc(nc1(C#N))Cl     0.950
*72111-58-1 N#Cc1nc(c(nc1(C#N))Cl)CC     1.790
*72111-60-5 N#Cc1nc(c(nc1(C#N))Cl)CCCC     2.890
#72112-24-4 N#Cc1nc(c(nc1(C#N))CCCC)C     2.300
#72115-11-8 O=C(Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-])C(O)(C)C(F)(F)F     3.210
+72116-69-9 O=C(Nc1cccc(c1)C(=O)C)Cc2ccccc2     2.620
#72126-54-6 N#Cc1nc(c(nc1(C#N))Cl)C     1.290
-72165-35-6 c1ccc(cc1)C3(N2CCCCC2)(CCC(C)(C)CC3)     6.390
*72178-02-0 O=C(NS(=O)(=O)C)c2cc(Oc1ccc(cc1Cl)C(F)(F)F)ccc2[N+](=O)[O-]     2.900
#72189-64-1 N=C(N)NN=C(c1cccs1)C     1.050
+72216-45-6 O1c2ccccc2(OCCOCCOCCOCCOCCOCCOCC1)     0.450
+72242-01-4 c1ccc(cc1)C3(N2CCCCC2)(CC(C)CC(C)(C)C3)     6.350
*72299-07-1 O=C(N1CCCCC1)CC2CCCCC2     3.200
+72301-79-2 O=S(=O)(n2c(nc1ccc(cc12)C(=NO)c3ccccc3)N)C(C)C     3.100
*72336-12-0 O=C(NC2c3ccccc3(c1ccccc12))CN(CC)CC     3.640
#72336-16-4 O=C(NCc1ccccc1)CN(CC)CC     2.140
*72336-17-5 O=C(NCc1ccccc1)CN(CCC)CCC     3.110
*72336-19-7 O=C(NCc1ccccc1)CN2CCCCC2     2.270
+72336-20-0 O=C(NCc1ccccc1)CN2CCOCC2     0.670
*72336-22-2 O=C(NC2c3ccccc3(c1ccccc12))CN(CCC)CCC     4.610
-72424-02-3 Oc1cccc(c1)CCCCCCCCCCCCC     8.840
*72430-63-8 O=C1N(c3ccc(cc3(C(=NC1)c2ccc(OC)cc2))Cl)C     3.150
+72490-01-8 O=C(OCC)NCCOc2ccc(Oc1ccccc1)cc2     4.300
#72509-76-3 O=C(OC)C2=C(NC(=C(C(=O)OCC)C2(c1cccc(c1Cl)Cl))C)C     3.860
*72570-99-1 O=C(Nc2ccc3c1ccc(cc1Cc3(c2))[N+](=O)[O-])C     3.080
-72586-68-6 O=NN(C(=O)N(c1ccccc1)C)C     1.580
-72593-17-0 O=C(NCCN4CCN3Cc2[nH]c1ccccc1c2CC3C4)c5ccccc5[N+](=O)[O-]     1.800
+72593-21-6 O=C(NCCN4CCN3Cc2[nH]c1ccccc1c2CC3C4)c5ccccc5     1.520
+72601-44-6 O=C1N(C(=O)CC1)c2ccccc2(F)     0.220
-72601-45-7 O=C2N(c1ccccc1I)C(=O)CC2     0.800
#72601-46-8 O=C2N(c1cccc(c1)I)C(=O)CC2     1.390
-72601-47-9 O=C2N(c1cccc(c1)CC)C(=O)CC2     1.040
-72601-52-6 O=C(OC)c1cccc(c1)N2C(=O)CCC2(=O)     0.360
-72601-54-8 O=C2N(c1ccc(cc1)CC)C(=O)CC2     1.100
#72615-27-1 O=C(OC)C(c1ccccc1)C(C)C     3.330
*72619-32-0 O=C(OC)C(Oc2ccc(Oc1ncc(cc1Cl)C(F)(F)F)cc2)C     4.050
+72699-09-3 O=C(Nc1ccc(cc1[N+](=O)[O-])Cl)c2cc(cc(c2(O))Br)Br     5.050
#72732-50-4 Oc1cc(c(OCCNC)cc1C)C(C)C     2.350
*72732-56-0 n1cc(c(c2c1nc(nc2(N))N)C)Cc3cc(OC)ccc3(OC)     2.130
+72755-13-6 O=C(OC)Nc1cccc(F)c1     2.210
#72775-79-2 n1c(nc(nc1N)c2ccccc2CC)N     1.650
#72775-80-5 n1c(nc(nc1N)c2ccccc2(OC))N     0.580
#72775-81-6 n1c(nc(nc1N)c2ccccc2(OCC))N     1.030
+72775-85-0 O=C2C(NCC(C)C)=C(N(C(=O)N2(c1ccccc1))C)C     1.480
*72781-91-0 n1c(nc(nc1N)c2ccccc2I)N     1.410
*72836-46-5 O=C(OCCN(CC)CC)C=Cc1ccc(OC)cc1     3.550
*72836-47-6 O=C(OCCN(CC)CC)C=Cc1cc(OC)c(OC)c(OC)c1     2.840
*72836-48-7 O=C(OCCN(CC)CC)C=Cc1ccc(F)cc1     3.520
+72956-09-3 OC(COc2cccc3[nH]c1ccccc1c23)CNCCOc4ccccc4(OC)     4.190
#72962-38-0 O=C(N)NC(=O)C1(C(=O)OC(C)C1)(CC=C)     0.280
#72999-11-2 O=C(OC)C(=Cc1occc1)[N+](=O)[O-]     1.880
+73013-68-0 O=C(c1ccc2ncccc2(c1))C     1.580
#73046-15-8 n1cc(c(nc1N)N)Cc2ccc(OC)c(OCC)c2     1.200
*73090-06-9 O=C1OC3(c2ccccc12)(CCCC3)     2.560
#73090-70-7 n1cc(c(nc1N)N)Cc2cc(OCC)c(c(OCC)c2)n3cccc3     2.890
-73159-84-9 O2C3c1ccccc1C2C(N)C3     0.580
*73250-68-7 O=C(N(c1ccccc1)C)COc3nc2ccccc2s3     3.230
#73258-87-4 O=C(N)c1ccc(OCCCC)cc1     2.480
*73264-18-3 n1cc(c(nc1N)N)Cc2ccc(OC)c(c2)C     1.910
#73264-19-4 n1cc(c(nc1N)N)Cc2ccc(c(OC)c2)C     2.140
*73264-20-7 n1cc(c(nc1N)N)Cc2ccc(OC)c(c2)C(C)C     2.790
-73264-21-8 n1cc(c(nc1N)N)Cc2ccc(c(OC)c2)C(C)C     3.140
#73264-25-2 n1cc(c(nc1N)N)Cc2ccc(c(OC)c2)Cl     1.870
#73275-70-4 n1cc(c(nc1N)N)Cc2ccc(OC)c(c2)Cl     1.650
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#73356-40-8 Oc1ccc(cc1(OC))Cc2cnc(nc2(N))N     0.640
+73384-60-8 O=S(c3ccc(c1nc2ncccc2([nH]1))c(OC)c3)C     1.180
#73403-31-3 N#CC(=Cc1oc(cc1)C)C(=O)OC     2.220
*73459-03-7 O=C1Oc2c3ccoc3(cc(c2(C=C1))C)     2.410
*73469-85-9 O=C(NN)Nc1cccc(OC)c1     0.170
#73469-87-1 O=C(NN)Nc1cc(ccc1Cl)Cl     1.070
*73469-88-2 O=C(NN)Nc1ccccc1Br     0.660
*73469-89-3 O=C(NN)CNc1cccc(c1)Br     0.960
-73469-90-6 O=C(NN)Nc1ccc(cc1)I     1.240
#73469-91-7 O=C(NN)Nc1cccc(O)c1    -0.500
*73469-92-8 O=C(NN)Nc1ccc(O)cc1    -0.550
#73469-93-9 O=C(O)c1ccccc1(NC(=O)NN)    -0.490
*73469-94-0 O=C(O)c1cccc(c1)NC(=O)NN    -0.160
*73469-95-1 O=C(O)c1ccc(cc1)NC(=O)NN    -0.210
#73498-01-8 O=S(=O)(Nc1ncc(cn1)C(C)C)c2ccc(N)cc2     1.230
#73573-88-3 O=C3OC(CCC2C(C=CC1=CCCC(OC(=O)C(C)CC)C12)C)CC(O)C3     3.950
*73576-30-4 n1cc(c(nc1N)N)Cc2cc(c(OC)c(c2)C)C     2.190
*73590-58-6 O=S(c1nc2cc(OC)ccc2([nH]1))Cc3ncc(c(OC)c3C)C     2.230
+73632-76-5 O=C(N)NC(=O)C(C(=O)OCC)(CC)CC     1.450
+73632-77-6 O=C(N)NC(=O)C(C(=O)OC(C)C)(CC)CC     1.990
-73632-78-7 O=C(N)NC(=O)C(C(=O)OCc1ccccc1)(CC)CC     2.740
+73632-79-8 O=C(N)NC(=O)C(C(=O)OCOC)(CC)CC     1.000
+73632-80-1 O=C(N)NC(=O)C(C(=O)OCC(=O)OC)(CC)CC     0.990
#73632-81-2 O=C(N)NC(=O)C(C(=O)OC)(c1ccccc1)CC     1.580
+73632-82-3 O=C(OC)C(C(=O)NC(=O)N)(CC=C)CC=C     1.370
+73632-84-5 O=C(NC(=O)C(C(=O)OC)(C)C1C=CCCC1)NC     1.750
+73632-86-7 O=C(NC(=O)C(C(=O)OCOC)(C1=CCCCC1)C)NC     1.800
+73655-51-3 O=C(O)c1ccc(N)cc1I     1.650
-73930-96-8 O=C(OC)C(C(=O)NC(N)=S)(CC)CC     1.820
-73931-96-1 OC(c1ccc(cc1)CCc2ccccc2)Cn3cncc3     3.400
-74011-58-8 O=C(O)C1=CN(c2nc(c(F)cc2(C1(=O)))N3CCNCC3)CC    -0.200
+74014-51-0 O=CCC3CC(C)C(O)C=CC=CCC(OC(=O)CC(O)C(OC)C3(OC2OC(C)C(OC1OC(C)C(OC(=O)CCC)C(OC(=O)CC)(C)C1)C(N(C)C)C2(O)))C     3.080
+74050-98-9 O=C1Nc4ccccc4(C(=O)N1CCN3CCC(C(=O)c2ccc(F)cc2)CC3)     3.290
*74051-80-2 O=C1C(=C(O)CC(C1)CC(C)SCC)C(=NOCC)CCC     4.380
#74054-79-8 O=C(Nc1ccc(cc1Cl)Cl)C(C=C)C     3.490
+74070-46-5 O=[N+]([O-])c2ccc(Oc1ccccc1)c(c2(N))Cl     4.040
*74099-07-3 O=C(NN)Nc1ccc(OCC)cc1     0.530
*74099-08-4 O=C(NN)Nc2cccc1ccccc12     0.900
+74109-81-2 O=C(Nc2cccc(OCc1ccccc1)c2)N(OC)C     3.110
+74115-24-5 n1nc(nnc1c2ccccc2Cl)c3ccccc3Cl     3.100
*74134-16-0 O=C2c1ccccc1S(=O)(=O)c3cc(ccc23)NC(=O)C     2.350
-74134-17-1 O=C2c1ccc(cc1S(=O)(=O)c3ccc(cc23)C)NC(=O)C     2.760
+74134-18-2 O=C2c1ccc(cc1S(=O)(=O)c3ccc(cc23)CC)NC(=O)C     3.440
+74134-19-3 O=C2c1ccc(cc1S(=O)(=O)c3ccc(cc23)CCC)NC(=O)C     3.510
+74141-73-4 O=[N+]([O-])c1nccn1CCS(=O)C    -1.220
-74141-74-5 O=C(N(CCO)CCO)Cn1ccnc1[N+](=O)[O-]    -1.640
+74141-75-6 O=C(NCC(O)CO)Cn1ccnc1[N+](=O)[O-]    -1.850
-74188-69-5 O=[N+]([O-])c2cc[nH]c2(NCCSCc1[nH]cnc1C)     1.040
#74211-76-0 O=C3OC4C(C)C(N)C(C)CC(O)(C)C(OC1OC(C)CC(N(C)C)C1(O))C(C)C(OC2OC(C)C(O)C(OC)(C)C2)C(C(=O)OC(CC)C4(O3)(C))C     2.920
#74222-97-2 O=C(OC)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(cc(n2)C)C     1.200
+74223-64-6 O=C(OC)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(nc(n2)C)OC     2.200
+74253-50-2 O=C(OCC(=O)C3(O)(CCC2C4CCC1=CC(=O)CCC1(C)C4(C(O)CC23(C))))CCC(=O)N(C)C     2.030
*74255-46-2 O=C(NN)NC(C)(C)C    -0.810
+74339-86-9 O=C(Nc1ccccc1)CN(c2ccccc2)C(=O)CCl     2.320
+74339-88-1 O=C(Nc1ccccc1)CN(c2ccccc2)C(=O)C     2.010
-74339-89-2 O=C(Nc1ccccc1)CN(c2ccccc2)C(=O)C(C)Cl     3.020
+74350-90-6 O=C(Nc1ccccc1)CN(c2ccccc2)C(=O)C(Cl)Cl     2.960
-74385-72-1 O=C(ON=C(C)SC)N(C)SN(C(=O)N(C)C)C     1.200
+74385-76-5 O=C(ON=C(C)SC)N(C)SN(C(=O)N(CC)CC)C     3.200
+74385-86-7 O=C(ON=C(C)SC)N(C)SN(C(=O)N(C)C)C1CC1     2.000
-74385-89-0 O=C(ON=C(C)SC)N(C)SN(C(=O)N(C(C)C)C(C)C)C     2.600
-74399-87-4 O=C(ON=C(C)SC)N(C)SN(C(=O)N(C)C)CCCCCC     3.300
-74407-83-3 O=C(OCC)C=COc1ccccc1Cl     3.550
+74411-74-8 O=C(NCCO)c1c(c(C(=O)NCCO)c(c(c1I)N(C(=O)C)CC(O)CO)I)I    -1.860
-74433-34-4 O=C(Nc1c(cccc1C)C)c2ccc(cc2)CN(CC)CC     3.490
#74472-43-8 c1c(cc(cc1Cl)Cl)c2c(cc(c(c2Cl)Cl)Cl)Cl     7.100
#74472-44-9 c1cc(c(cc1c2c(c(cc(c2Cl)Cl)Cl)Cl)Cl)Cl     7.200
*74472-46-1 c1c(cc(cc1Cl)Cl)c2c(c(cc(c2Cl)Cl)Cl)Cl     7.370
-74517-78-5 O=C(N)C2(c3ccccc3(c1ccccc12))CCCNC(C)C     3.110
+74550-86-0 O=[N+]([O-])c3cnc(C=Cc1ccc2OCOc2(c1))n3CCO     2.030
*74550-87-1 O=[N+]([O-])c1cnc(n1C)C2CC2     1.000
+74550-92-8 O=[N+]([O-])c1cnc(n1CC(O)Cn2c(ncc2[N+](=O)[O-])C)C     0.310
+74550-94-0 O=[N+]([O-])c1cnc(n1CC(O)CN(CC)CC)C    -0.080
*74553-29-0 O=Cc1cc(ccc1Br)Br     3.350
-74571-56-5 O=[N+]([O-])c1cncn1CCN2CCN(C)CC2    -0.200
-74602-43-0 O=C(Nc1c(cccc1C)C)c2cccc(c2)CN3CCCC3     3.100
#74602-46-3 O=C(Nc1c(cccc1C)C)c2ccc(cc2)CN3CCCCC3     3.860
+74602-48-5 O=C(Nc1c(cccc1C)C)c2cccc(c2)CN3CCOCC3     2.140
-74604-76-5 O=C(O)C(=O)Nc1nc(cs1)c2ccc3OCCOc3(c2)     1.800
-74618-18-1 N(=Cc1nc2ccccc2(cc1))NC(=Nc3ccccc3)N     0.990
+74633-67-3 n1cc(n(c1)C)CSCCNC(NC)=S     0.320
+74708-80-8 O=C(OCOC(=O)C(C)(C)C)C3=CCSC2N3(C(=O)C2(NC(=O)C(=NOC)c1nc(N)sc1))     1.760
+74712-19-9 O=C(NC(c1ccccc1)(C)C)C(C(C)(C)C)Br     3.470
+74729-54-7 O=NN(C(=O)NC1C(OC(=O)C)OC(C)C(OC(=O)C)C1(OC(=O)C))CCCl     1.320
-74731-64-9 O=C(c1c(OC)cc(cc1(OC))Cc2cnc(nc2(N))N)N(C)C    -0.210
+74731-66-1 n1cc(c(nc1N)N)Cc2cc(OC)c(c(OC)c2)C(C)C     3.370
*74738-17-3 N#Cc1c[nH]cc1c2cccc(c2Cl)Cl     3.860
-74746-42-2 O=C(N(c1ccc(cc1)S(=O)(=O)N(C)C)C)C     0.230
-74746-43-3 O=C(N(c1ccc(cc1)S(=O)(=O)N(C)C)C)CC     0.710
#74746-44-4 O=C(N(c1ccc(cc1)S(=O)(=O)N(C)C)C)CCCCCC     2.610
+74751-37-4 O=NN(C(=O)NC1C(OC(=O)C)C(OC)OC(COC(=O)C)C1(OC(=O)C))CCCl     0.670
-74782-23-3 N#CC(=NOCC1OCCO1)c2ccccc2     2.760
#74974-49-5 OCc1ccc(cc1)N(CC)CC     2.290
#75032-34-7 O=[N+]([O-])c1ccc(OCCCSC)cc1     3.240
-75221-43-1 O=C(O)Cc2ccc(OCC1CCCCC1)c(OC)c2     3.350
*75225-51-3 O=C(O)CC(O)CC(O)CCC2C(C=CC1=CC(C)CC(OC(=O)C(C)CC)C12)C     4.040
*75330-75-5 O=C3OC(CCC2C(C=CC1=CC(C)CC(OC(=O)C(C)CC)C12)C)CC(O)C3     4.260
#75333-79-8 O=[N+]([O-])c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)c2ccc(N)cc2     1.840
+75338-41-9 O=C(O)C1=CN(c2c(F)c(c(F)cc2(C1(=O)))N3CCN(C)CC3)CC     0.300
-75349-23-4 O=C(c1ccccc1)N2CCN(C)CC2     0.350
#75389-00-3 [O-][n+]1onc(c1Cc2ccccc2)Cc3ccccc3     3.650
#75410-15-0 O=C1NC=C(F)C(=O)N1C(=O)C    -0.340
+75459-14-2 Fc1ccc(cc1)C(O)(c2ccc(cc2)c3ccccc3)Cn4cncc4     4.230
+75584-51-9 O=C(OCC)C(n1nc2ccccc2(n1))C     2.380
*75584-60-0 O=C(OCC)C(n2nnc1ccccc12)C     1.870
+75680-92-1 O=C(OCC)c1nnc(cc1)Cl     0.120
-75695-93-1 O=C(OC)C3=C(NC(=C(C(=O)OC(C)C)C3(c2cccc1nonc12))C)C     4.280
-75736-33-3 OC(C(n1ncnc1)Cc2ccc(cc2Cl)Cl)C(C)(C)C     3.800
*75773-74-9 O=Nc1ccc(O)c(N)c1     0.030
-75808-93-4 O=[N+]([O-])c1cccc(c1)C2NCCS2     1.590
-75841-80-4 n1nc(ccc1Nn2c(ccc2CC)CC)N3CCOCC3     2.710
#75841-81-5 n1nc(ccc1Nn2c(ccc2C)C)N(CC)CC     2.730
-75841-82-6 n1nc(ccc1Nn2c(ccc2C)C)N3CCOCC3     1.940
*75841-89-3 n1nc(ccc1Nn2c(ccc2C)C)N3CCCC3     2.450
+75841-90-6 n1nc(ccc1Nn2c(ccc2C)C)N3CCCCC3     3.130
*75841-91-7 n1nc(ccc1Nn2c(ccc2C)C)N3CCN(C)CC3     1.940
#75841-93-9 n1nc(ccc1Nn2c(ccc2C)C)N3CCNCC3     1.440
*75841-94-0 OCCN(c1nnc(cc1)Nn2c(ccc2C)C)CCO     1.060
*75841-95-1 OCCN(c1nnc(cc1)Nn2c(ccc2C)C)CC(O)C     1.300
*75841-97-3 OC(C)CN(c1nnc(cc1)Nn2c(ccc2C)C)CC(O)C     1.550
#75841-98-4 OC3CCN(c1nnc(cc1)Nn2c(ccc2C)C)CC3     1.700
#75841-99-5 n1nc(ccc1N(n2c(ccc2C)C)C)N3CCOCC3     2.210
#75842-02-3 n1nc(ccc1Nn2c(ccc2C)C)N(CCOC)CCOC     2.060
*75842-04-5 n1nc(ccc1Nn2c(ccc2C)C)N(C)CCOC     2.160
#75842-06-7 n1nc(ccc1Nn2c(ccc2C)C)N(C)C     2.180
-75851-96-6 O=C(N(c1ccc(cc1)S(=O)(=O)N(C)C)C)CCS(=O)C    -0.670
-75851-97-7 O=C(N)CCC(=O)N(c1ccc(cc1)S(=O)(=O)N(C)C)C    -0.560
+75851-98-8 O=C(NCCC(=O)N(c1ccc(cc1)S(=O)(=O)N(C)C)C)C    -0.350
-75851-99-9 O=C(N(c1ccc(cc1)S(=O)(=O)N(C)C)C)CCO    -0.260
-75852-01-6 N#CCCC(=O)N(c1ccc(cc1)S(=O)(=O)N(C)C)C    -0.170
+75852-03-8 O=C(OCCC(=O)N(c1ccc(cc1)S(=O)(=O)N(C)C)C)C     0.260
-75852-04-9 O=C(N(c1ccc(cc1)S(=O)(=O)N(C)C)C)CC[N+](=O)[O-]     0.300
+75852-05-0 O=C(N(c1ccc(cc1)S(=O)(=O)N(C)C)C)CCOC     0.330
+75852-08-3 N#CSCCC(=O)N(c1ccc(cc1)S(=O)(=O)N(C)C)C     0.840
-75852-09-4 O=C(OCC)CCC(=O)N(c1cccc(c1)S(=O)(=O)N(C)C)C     0.840
-75852-11-8 O=C(N(c1ccc(cc1)S(=O)(=O)N(C)C)C)CCCl     0.980
-75852-12-9 O=C(N(c1ccc(cc1)S(=O)(=O)N(C)C)C)CCSC     0.990
+75852-13-0 O=C(N(c1ccc(cc1)S(=O)(=O)N(C)C)C)CCBr     1.130
-75852-14-1 O=C(N(c1ccc(cc1)S(=O)(=O)N(C)C)C)CCC     1.190
-75852-15-2 O=C(N(c1ccc(cc1)S(=O)(=O)N(C)C)C)CCOCCC     1.260
*75852-16-3 O=C(N(c1ccc(cc1)S(=O)(=O)N(C)C)C)CCI     1.390
-75852-17-4 O=C(N(c1ccc(cc1)S(=O)(=O)N(C)C)C)CCCC     1.630
*75852-19-6 O=C(N(c1ccc(cc1)S(=O)(=O)N(C)C)C)CCCCC     2.160
#75881-16-2 O=NN1CCOCC1C    -0.030
-75883-07-7 O=C1C=CC3(C(=C1)CCC2C4CC(C)C(O)(C(=O)COC(=O)CC)C4(C)(CC(O)C23(F)))(C)     3.060
-75887-54-6 O1OC34(C2OC(OCC)C(C)C4(CCC(C)C3(CCC1(O2)C)))     3.890
+75887-63-7 O=C(Oc1ccccc1)OC4OC2OC3(OOC25(C(CC3)C(C)CCC5(C4(C))))(C)     4.410
+75889-44-0 n1cc(c(nc1N)N)Cc2cc3OCOc3(cc2C)     1.890
-75889-62-2 O=P(OCC)(OCC)Cc1ccc(cc1)c3nc2ccccc2s3     3.500
#75912-69-5 O=[N+]([O-])c2ccc(OCCn1cncc1)cc2     1.690
-75922-48-4 O=C2c1[nH]c(nc1N(C(=O)N2CC)CC)c3ccccc3     2.930
-75994-55-7 O=C(O)C3=C(COC(=O)C)CSC2N3(C(=O)C2(NC(=O)Cc1ccccc1))     0.200
-76016-68-7 O=[N+]([O-])c1nonc1c2ccccc2     2.630
+76252-06-7 O=C(c1cnccc1)N3c2c(OCC(O)CNC(C)C)cccc2CCC3     1.630
-76343-98-1 O=C(O)COc1ccccc1C(C)CC     3.320
+76350-23-7 O=C(NC(CO)CO)c1c(c(NC(=O)C)c(c(C(=O)NC(CO)CO)c1I)I)I    -2.270
*76352-13-1 O=C(NC3CC2N(Cc1ccccc1)C(CC2)C3)c4cccc(OC)c4(OC)     3.240
#76432-30-9 O=C(OCSC)c1ccccc1(OC(=O)C)     1.940
-76432-33-2 O=C(OCS(=O)C)c1ccccc1(OC(=O)C)     0.110
#76432-35-4 O=C(OCS(=O)(=O)C)c1ccccc1(OC(=O)C)     0.570
*76529-47-0 O=[N+]([O-])c1c(ncn1C)I     1.290
#76529-48-1 O=[N+]([O-])c1[nH]cnc1I     0.280
#76542-53-5 N#CC(C#N)=Cc1oc(cc1)SC     2.450
*76542-54-6 N#CC(=Cc1oc(cc1)SC)C(=O)OC     2.610
-76547-98-3 O=C(O)C(NC(C(=O)N1CCCC1(C(=O)O))CCCCN)CCc2ccccc2    -1.220
+76578-14-8 O=C(OCC)C(Oc3ccc(Oc1nc2ccc(cc2(nc1))Cl)cc3)C     4.280
-76674-21-0 Fc1ccc(cc1)C(O)(c2ccccc2(F))Cn3ncnc3     2.290
+76738-62-0 OC(C(n1ncnc1)Cc2ccc(cc2)Cl)C(C)(C)C     3.200
#76824-35-6 O=S(=O)(N=C(N)CCSCc1nc(N=C(N)N)sc1)N    -0.640
+76875-80-4 O=C(OCCN1CCCCC1)Nc2ccccc2(OC)     2.710
+76875-81-5 O=C(OCCN1CCCCC1)Nc2cccc(OC)c2     2.920
+77068-02-1 O=C(Nc1ccc(cc1C)Cl)c2cc(F)ccc2(O)     4.890
-77068-04-3 O=C(Nc1ccc(cc1C)Br)c2cc(F)ccc2(O)     5.150
*77269-58-0 O=C(O)Cc2ccc(OCCc1ccccc1)c(c2)Cl     3.530
#77269-59-1 O=C(O)Cc2ccc(OCCCc1ccccc1)c(c2)Cl     3.900
*77298-35-2 N#CCCCCOC(=O)c1ccccc1     2.040
-77303-19-6 n1cccc2nc([nH]c12)c3ccc(OC)cc3(OC)     2.570
+77314-58-0 n1ccc(cc1NCCC)c2nc(n[nH]2)N     1.610
+77314-59-1 n1ccc(cc1NCCCCCC)c2nc(n[nH]2)N     3.300
-77314-60-4 n1ccc(cc1NCCCCCCCCCC)c2nc(n[nH]2)N     4.070
#77314-61-5 n1nc([nH]c1)c2ccnc(c2)NCC=C     1.260
#77314-62-6 OCCNc1nccc(c1)c2nc(n[nH]2)N     0.240
+77314-64-8 n1ccc(cc1NCCOC)c2nc(n[nH]2)N     0.940
-77314-69-3 n1ccc(cc1NCCc2ccccc2)c3nc(n[nH]3)N     2.630
-77314-73-9 n1ccc(cc1NCc2ccc(cc2)C)c3nc(n[nH]3)N     2.690
*77314-75-1 n1ccc(cc1N)c2nc(n[nH]2)N     0.110
+77314-76-2 n1ccc(cc1NC)c2nc(n[nH]2)N     0.690
-77314-77-3 n1ccc(cc1NCC)c2nc(n[nH]2)N     1.130
-77314-79-5 n1ccc(cc1NCCCC)c2nc(n[nH]2)N     2.150
+77317-64-7 O=C1NC(=C(C(=O)N1(O))Br)C    -1.120
*77317-65-8 O=C1NC(=C(C(=O)N1(OC))Br)C    -0.300
*77317-66-9 O=C1NC(=C(C(=O)N1(OCC))Br)C     0.110
-77317-67-0 O=C1NC(=C(C(=O)N1(OCCCl))Br)C     0.300
#77317-68-1 O=C1NC(=C(C(=O)N1(OCCC))Br)C     0.760
#77317-69-2 O=C1NC(=C(C(=O)N1(OC(C)C))Br)C     0.450
*77317-70-5 O=C1NC(=C(C(=O)N1(OCC=C))Br)C     0.320
-77317-71-6 O=C1NC(=C(C(=O)N1(OCC#C))Br)C    -0.100
#77317-72-7 O=C1NC(=C(C(=O)N1(OCCCC))Br)C     1.240
#77317-73-8 O=C1NC(=C(C(=O)N1(OC(C)CC))Br)C     1.110
*77317-74-9 O=C1NC(=C(C(=O)N1(OCC(C)C))Br)C     1.230
*77317-75-0 O=C1NC(=C(C(=O)N1(OCCCCC))Br)C     1.690
-77317-76-1 O=C1NC(=C(C(=O)N1(OCCCCCC))Br)C     2.480
+77317-78-3 O=C1NC(=C(C(=O)N1(OCCCCCCCC))Br)C     3.390
-77317-79-4 O=C1NC(=C(C(=O)N1(OCCCCCCCCCC))Br)C     4.650
#77317-85-2 O=C1C=C(NC(=O)N1(OCCC))C     0.300
*77317-86-3 N#CSC=1C(=O)N(OCCC)C(=O)NC=1C    -0.220
*77317-87-4 O=C1NC(=C(C(=O)N1(OCCC))Br)CCC     1.730
#77317-88-5 O=C1C(=C(N(C(=O)N1(OCCC))C)C)Br     0.720
#77453-35-1 OC(c1c(OC)cc(cc1(OCC))Cc2cnc(nc2(N))N)(C)C     2.110
-77456-53-2 O=S(c3ccc(c1nc2ncncc2([nH]1))c(OC)c3)C     0.530
#77458-01-6 O=P(Oc1cnn(c1)c2ccc(cc2)Cl)(OCC)SCCC     3.770
+77470-84-9 O=C(Nc1c(cccc1C)C)CCCCCCN(CC)CC     3.480
-77470-88-3 O=C(Nc1c(cccc1C)C)CCCC(N)C     1.410
+77470-99-6 O=C(Nc1c(cccc1C)C)CCCC(N(CC)CC)C     2.640
+77471-00-2 O=C(Nc1c(cccc1C)C)CC(N(CC)CC)C     2.630
+77501-63-4 O=C(OC(C(=O)OCC)C)c2cc(Oc1ccc(cc1Cl)C(F)(F)F)ccc2[N+](=O)[O-]     4.810
#77501-90-7 O=C(OCC(=O)OCC)c2cc(Oc1ccc(cc1Cl)C(F)(F)F)ccc2[N+](=O)[O-]     3.650
#77580-78-0 n1onc(c1C)CCC     1.710
-77666-53-6 O=[N+]([O-])c1nonc1C     0.970
#77732-09-3 O=C1OCCN1N(C(=O)COC)c2c(cccc2C)C     0.800
#77812-86-3 O=S(=O)(c1ccc(cc1)NC)N(C)C     1.430
-77812-87-4 O=CN(c1ccc(cc1)S(=O)(=O)N(C)C)C     0.400
-77812-88-5 O=C(N(c1ccc(cc1)S(=O)(=O)N(C)C)C)CCC#C     0.880
+77963-50-9 O1c2ccccc2(OCCOCCOCCOCCOCCOCCOCCOCCOCC1)     0.030
#78025-68-0 n1cc(c(nc1N)N)Cc2cc(OC)c(OCC)c(OC)c2     1.340
-78026-01-4 n1cc(c(nc1N)N)Cc2cc(OC)c(c(OC)c2)CC     2.720
#78090-11-6 O=C(OC)c1cc2[nH]c(nc2(cc1C))S(=O)Cc3ncccc3C     2.400
-78142-97-9 O=C(OCC5C=2C(=O)C(Nc1cnccc1)=C(C(=O)C=2N4CC3NC3C45(OC))C)N     0.520
-78182-93-1 N=3c1ccccc1N(c2ccc(cc2)Cl)C4=CC(=NCCN(CC)CC)C(=CC=34)Nc5ccc(cc5)Cl     7.970
+78233-72-4 O=C(N)C(NC(=O)C(NC(=O)C)C)CC(C)C    -0.540
*78233-99-5 n1cc(c(nc1N)N)Cc3ccc(OC)c(OCc2ccccc2)c3     2.440
-78266-06-5 O=C(O)CN(CC(=O)O)CC(=O)Nc1c(cc(c(c1C)Br)C)C     0.110
+78326-57-5 O=NN(C(=O)Nc1ccccc1)C(C)C     2.500
-78327-27-2 O=C(OCC5C=2C(=O)C(Nc1nccs1)=C(C(=O)C=2N4CC3NC3C45(OC))C)N     0.620
-78432-88-9 O=C(OCCCCCCC)C(C(=O)OCCCCCCC)=C1SCCS1     7.600
#78508-43-7 O=C(Nc1cc(c(c(c1)C)Br)C)N(C)C     2.920
-78508-44-8 O=C(N)Nc2ccc(Oc1ccccc1)cc2     2.800
*78508-45-9 O=C(N)Nc1ccc(F)c(c1)C     1.590
-78508-46-0 O=C(N)Nc1ccc(c(c1)C)Br     2.490
-78513-74-3 O=C(Oc2cc(OC(C)CCCc1ccccc1)cc4c2C3CC(O)CCC3C(N4C)C)C     5.720
+78593-33-6 n1nc(cc2ccccc12)Br     1.720
#78617-12-6 OCC1OC(OCCCCCCC)C(O)C(O)C1(O)     0.730
+78755-81-4 O=C(OCC)c1ncn2c3ccc(F)cc3(C(=O)N(C)Cc12)     1.000
+78798-46-6 O=C(NCCN(C)C)c1ccccc1(OC)     1.140
*78834-86-3 N(c1cccc(c1Cl)Br)=C2NCCN2     2.050
*78834-88-5 N(c1cccc(c1Br)Br)=C2NCCN2     2.160
-78879-25-1 O=[N+]([O-])c2cc(c(Nc1ncc(cc1Cl)Cl)c(c2)C(F)(F)F)[N+](=O)[O-]     3.470
-78879-38-6 O=[N+]([O-])c2cc(c(Nc1ncc(cc1Cl)C(F)(F)F)c(c2)C(F)F)[N+](=O)[O-]     3.520
#78982-40-8 O=C1Oc3c(C=C1)ccc2occ(c23)C     2.380
#79129-59-2 O=C(c1ccc(cc1)C)N(N)C     1.360
-79277-26-2 O=C(OC)c1ccsc1S(=O)(=O)NC(=O)Nc2nc(nc(n2)OC)OC     1.300
-79277-27-3 O=C(OC)c1c(ccs1)S(=O)(=O)NC(=O)Nc2nc(nc(n2)C)OC     1.560
#79353-74-5 O=C(NN)NCC(C)C    -0.840
#79353-76-7 O=C(NN)NCCCCCC     0.460
-79402-07-6 O=C(Nc1ccc(F)cc1(F))c2cc(cc(c2(O))Br)Br     4.990
-79467-22-4 OCc1ccccc1Sc2ccccc2CN     2.390
#79508-78-4 N=1C(=NC(N(C=1N)c2cccc(c2)COc3ccccc3)(C)C)N     1.860
#79508-86-4 O=C(Nc3cccc(OCc1cccc(c1)N2C(=NC(=NC2(C)C)N)N)c3)C     1.150
+79510-48-8 O=C(O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(nc(n2)C)OC     1.700
*79538-32-2 O=C(OCc1c(F)c(F)c(c(F)c1(F))C)C2C(C=C(C(F)(F)F)Cl)C2(C)(C)     6.500
#79540-50-4 O=C(Nc1cccc(c1Cl)Cl)c2ccc(OCOCC)cc2     4.300
#79606-43-2 O=C(c1ccc(OC)cc1)N(C(C)C)C(C)C     2.800
-79622-59-6 O=[N+]([O-])c2cc(c(c(c2(Nc1ncc(cc1Cl)C(F)(F)F))[N+](=O)[O-])Cl)C(F)(F)F     3.560
+79660-72-3 O=C(O)C1=CN(c2c(F)c(c(F)cc2(C1(=O)))N3CCN(C)CC3)CCF     0.240
-79794-75-5 O=C(OCC)N4CCC(=C2c1ncccc1CCc3cc(ccc23)Cl)CC4     5.200
+79867-78-0 O=C1c6cccc(OC)c6(C(=O)c2c(O)c5c(c(O)c12)CC(O)(C(=O)C)CC5(OC4OC(C)C(O)C(N3CCOCC3)C4))     2.310
*79902-63-9 O=C3OC(CCC2C(C=CC1=CC(C)CC(OC(=O)C(C)(C)CC)C12)C)CC(O)C3     4.680
#79911-03-8 [O-][n+]1onc(c1C)Cc2ccccc2     2.080
+79951-58-9 O=C1c6cccc(OC)c6(C(=O)c2c(O)c5c(c(O)c12)CC(O)(CC5(OC4OC(C)C(O)C(N3CCOCC3)C4))C(O)C)     2.030
*79983-71-4 OC(c1ccc(cc1Cl)Cl)(Cn2ncnc2)CCCC     3.900
-80012-43-7 N4=C(N)N3c1ccccc1Cc2ccccc2C3C4     3.510
#80033-99-4 O=C(Nc1ccc(F)cc1(F))c2cc(cc(c2(O))Cl)Cl     4.550
*80060-09-9 O(c1ccccc1)c2cc(c(NC(NC(C)(C)C)=S)c(c2)C(C)C)C(C)C     6.000
+80121-60-4 NC13(CC2CC(CC)(C1)CC(CC)(C2)C3)     4.360
-80121-61-5 NC13(CC2CC(C1)CC(CCC)(C2)C3)     3.760
-80125-14-0 O=C(NCC1N(CC)CCC1)c2c(OC)ccc(c2(OC))Br     2.100
#80171-69-3 O=C(OCCN1CCCCC1)Nc2ccccc2COCC     2.720
#80267-16-9 n1cc(c(nc1N)N)Cc2ccc(OCC)c(OCC)c2     1.720
#80267-17-0 n1cc(c(nc1N)N)Cc2ccc(OCCC)c(OC)c2     2.020
#80353-09-9 c2cc(C1=CCN(C)CC1)sc2     2.510
-80407-58-5 O=C(N)COc1ccccc1Cc2cnc(nc2(N))N    -0.340
#80412-20-0 O=C(O)CCSc2c[nH]c1ccccc12     2.150
+80431-02-3 O=C(NN1CC=CCC1)Cc2cnccc2     0.050
-80431-09-0 O=C(NN1CC=CCC1)C(C)(C)C     1.030
#80431-10-3 O=C(NN1CC=CCC1)C2CC2     1.120
+80431-14-7 O=C(NN1CC=CCC1)c2occc2     0.810
*80431-15-8 O=C(NN1CC=CCC1)c2cccs2     1.880
*80563-87-7 O=C(OC)c1c(cccc1Cl)[N+](=O)[O-]     2.210
#80616-56-4 O=C(Nc1n[nH]c(n1)NC(=O)C(F)(F)F)C(F)(F)F     0.620
*80616-57-5 O=C(Nc1n[nH]c(n1)NC(=O)CC)CC     0.070
#80616-58-6 O=C(Nc1n[nH]c(n1)NC(=O)CCC)CCC     0.790
-80616-59-7 O=C(Nc1nc(n[nH]1)N)C(F)(F)C(F)(F)C(F)(F)F     1.540
-80617-74-9 OC(COCCCc1ccccc1)CNC(C)C     1.940
+80617-76-1 OC(COCCCc1ccccc1)CNC(C)(C)C     2.580
-80617-78-3 OC(COCC=Cc1ccccc1)CNC(C)(C)C     2.290
#80617-86-3 OC(COC2c1ccccc1CCC2)CNC(C)(C)C     3.550
*80680-06-4 Fc1ccc(cc1)C4c2ccc(cc2C(N3CCN(CCO)CC3)C4)C(F)(F)F     4.390
-80715-99-7 O=C(OC)C1=CN=C2N(C1(=O))CCCC2    -0.250
+80790-68-7 O=C1c6cccc(OC)c6(C(=O)c2c(O)c5c(c(O)c12)CC(O)(C(=O)CO)CC5(OC4OC(C)C(O)C(N3CCOCC3)C4))     1.730
+80844-07-1 O(c1ccccc1)c2cccc(c2)COCC(c3ccc(OCC)cc3)(C)C     7.050
+80866-90-6 O=C(N)C(C(=O)N)(c1ccccc1)CC     0.130
#80894-32-2 O=C(NN)N(CC)CC    -0.620
*80916-23-0 O=C(OCC(O)(C)COc1cccc2ccccc12)C(=C)C     3.770
*80929-58-4 O=C(OCOC(=O)C(C)(C)C)C3=C(COC(=O)C)CSC2N3(C(=O)C2(NC(=O)CSc1ccncc1))     1.630
+80992-92-3 O=C(C=Cc1cccc(c1)C(F)(F)F)C     3.030
+80992-93-4 O=C(C=Cc1ccc(cc1)C(F)(F)F)C     3.130
*81020-79-3 N#CC(C#N)=Cc1oc(cc1)C     2.030
#81060-10-8 Fc2cccc(N=C1NCCN1)c2Cl     1.520
*81060-11-9 Fc2ccc(c(N=C1NCCN1)c2)Cl     1.520
-81103-11-9 O=C3OC(CC)C(O)(C)C(O)C(C(=O)C(C)CC(OC)(C)C(OC1OC(C)CC(N(C)C)C1(O))C(C)C(OC2OC(C)C(O)C(OC)(C)C2)C3C)C     3.160
-81292-48-0 N1=C(OC(C1)COc2ccc(cc2)C)N     1.790
#81292-49-1 N1=C(OC(C1)COc2ccc(cc2)Cl)N     2.000
+81292-50-4 N1=C(OC(C1)COc2ccc(OC)cc2)N     1.260
#81310-40-9 N#CC(c1ccc(cc1)[N+](=O)[O-])C(C)C     2.800
-81334-34-1 O=C(O)c2cccnc2(C1=NC(C(=O)N1)(C)C(C)C)     0.220
*81335-37-7 O=C(O)c2cc3ccccc3(nc2(C1=NC(C(=O)N1)(C)C(C)C))     1.860
+81406-37-3 O=C(OC(C)CCCCCC)COc1nc(F)c(c(N)c1Cl)Cl     4.530
*81437-10-7 n1cc(OCC)c[nH]1     0.800
-81496-81-3 OC3OC1OC2(OOC14(C(CC2)C(C)CCC4(C3(C))))(C)     2.190
*81592-05-4 N#Cc2ccc(OC(=O)CNC(=O)c1ccccc1)cc2     2.110
*81592-09-8 O=C(Oc1cccc(c1)NC(=O)C)CNC(=O)c2ccccc2     1.700
#81592-11-2 O=C(Oc1cccc(c1)C(=O)N)CNC(=O)c2ccccc2     1.200
*81592-12-3 N#Cc2cccc(OC(=O)CNC(=O)c1ccccc1)c2     2.110
#81592-15-6 O=C(Oc1cc(cc(c1)C)C)CNC(=O)c2ccccc2     3.400
-81592-16-7 O=C(Oc1cc(OC)cc(OC)c1)CNC(=O)c2ccccc2     2.690
+81686-41-1 c1c(c(cc(c1Cl)C(C)C)Cl)C     5.600
-81686-42-2 c1c(c(c(c(c1Cl)C)Cl)Cl)C(C)C     6.200
+81686-43-3 c1(c(c(c(c(c1Cl)Cl)C(C)C)Cl)Cl)C     6.800
-81686-44-4 c1cc(c(c(c1C)Cl)Cl)C(C)C     5.500
*81777-89-1 O=C1N(OCC1(C)C)Cc2ccccc2Cl     2.500
-81792-70-3 O=C(NS(=O)(=O)c1cc(cc(c1)C(F)(F)F)[N+](=O)[O-])C(CC)CC     3.570
*81792-73-6 O=C(NS(=O)(=O)c1ccccc1(N))C(C)C     1.170
#81792-74-7 O=C(NS(=O)(=O)c1ccc(cc1(N))C)C(C)C     1.650
+81792-75-8 O=C(NS(=O)(=O)c1ccc(cc1(N))C(F)(F)F)C(C)C     2.560
+81792-76-9 O=C(NS(=O)(=O)c1ccc(OC)cc1(N))C(C)C     1.580
#81792-78-1 O=C(NS(=O)(=O)c1ccccc1(N))C(CC)CC     1.640
*81792-79-2 O=C(NS(=O)(=O)c1ccc(cc1(N))C)C(CC)CC     2.180
#81792-80-5 O=C(NS(=O)(=O)c1ccc(cc1(N))C(F)(F)F)C(CC)CC     3.040
+81792-81-6 O=C(NS(=O)(=O)c1ccc(OC)cc1(N))C(CC)CC     2.030
*81792-82-7 O=C(NS(=O)(=O)c1ccc(cc1(N))Cl)C(CC)CC     2.530
#81792-98-5 O=C(NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(C)C     1.720
#81792-99-6 O=C(NS(=O)(=O)c1ccc(cc1[N+](=O)[O-])C)C(C)C     2.170
*81793-03-5 O=C(NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(CC)CC     2.170
*81793-04-6 O=C(NS(=O)(=O)c1ccc(cc1[N+](=O)[O-])C)C(CC)CC     2.670
-81865-11-4 N#CC(C#N)=NNc1ccc(cc1)CCCl     3.580
*81872-10-8 O=C(O)C2N(C(=O)C(C)CSC(=O)c1ccccc1)CC(C2)Sc3ccccc3     4.400
+81892-67-3 O=C(NCCO)C(n1ccnc1[N+](=O)[O-])C    -1.160
-81892-68-4 O=C(NCC(O)CO)C(n1ccnc1[N+](=O)[O-])C    -1.640
+81892-69-5 O=C(NC(CO)(CO)CO)Cn1ccnc1[N+](=O)[O-]    -1.770
+82211-24-3 O=C(Nc1ccc(cc1C(O)c2ccccc2)Cl)c3ccncc3     3.130
*82249-23-8 O=[N+]([O-])c1nccn1CC(O)COCCCC     1.110
#82412-82-6 O=C(O)C(O)(c1ccc(cc1)CC(C)C)C     2.750
+82419-36-1 O=C(O)C2=CN1c3c(OCC1C)c(c(F)cc3(C2(=O)))N4CCN(C)CC4    -0.390
-82535-32-8 N#Cc1ccc(cc1)COC(=O)C2C(C=C(C)C)C2(C)(C)     4.910
-82558-50-7 O=C(Nc1onc(c1)C(C)(CC)CC)c2c(OC)cccc2(OC)     3.940
-82560-54-1 O=C(Oc2cccc1c2(OC(C)(C)C1))N(C)SN(CCC(=O)OCC)C(C)C     4.300
-82568-68-1 O=C(N)c2ccccc2(OCc1ccc(cc1)[N+](=O)[O-])     1.730
+82568-69-2 O=C(N)c2ccccc2(OCc1ccc(OC)cc1)     1.630
-82700-02-5 NC(C)CC1CCCCCCC1     3.700
#82756-29-4 O=C1C=CN(C(=C1(O))C)CCCCCCCC     2.880
*82774-00-3 O=C(ON=C(C)SC)N(C)SN(C(=O)c1ccc(cc1)C)C     2.500
#82774-01-4 O=C(ON=C(C)SC)N(C)SN(C(=O)c1ccccc1)C     2.200
#82774-06-9 O=C(ON=C(C)SC)N(C)SN(C(=O)c1ccc(cc1)Cl)C     2.600
#82774-07-0 O=C(ON=C(C)SC)N(C)SN(C(=O)c1ccccc1Cl)C     2.500
#82774-14-9 O=C(ON=C(C)SC)N(C)SN(C(=O)c1cccc(c1)Cl)C     2.700
#82774-15-0 O=C(ON=C(C)SC)N(C)SN(C(=O)c1cccc(c1)C(F)(F)F)C     2.500
#82774-16-1 O=C(ON=C(C)SC)N(C)SN(C(=O)c1ccc(cc1Cl)Cl)C     3.200
-82774-17-2 O=C(ON=C(C)SC)N(C)SN(C(=O)c1ccc(cc1)C)C(C)C     3.400
-82774-18-3 O=C(ON=C(C)SC)N(C)SN(C(=O)c1ccccc1)CCCC     3.400
*82775-80-2 [O-][n+]2onc(c2(c1ccccc1))Cl     2.820
*82775-81-3 [O-][n+]2onc(c1ccccc1)c2Cl     2.700
*82784-14-3 O=C(ON=C(C)SC)N(C)SN(C(=O)c1c(cccc1Cl)Cl)C     2.600
#83002-04-4 Oc1cc(ccc1C2CC(O)CCC2(CCCO))C(C)(C)CCCCCC     6.130
-83029-57-6 O=C(NCCNCC(O)COc1ccccc1)C(C)C     1.140
*83040-20-4 O=C(O)C1C(C(=O)O)C(C)(C)N(=O)C1(C)(C)     0.460
-83055-99-6 O=C(OC)c1ccccc1CS(=O)(=O)NC(=O)Nc2nc(OC)cc(n2)OC     2.450
*83073-36-3 O=C(c1ccc(cc1)Cl)c2c(cc3n2CCC3(C(=O)O))C     3.600
*83073-37-4 O=C(O)C3c2cc(c(C(=O)c1ccc(F)cc1)n2CC3)CC     3.630
#83116-90-9 O=C(OCC2C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(n1ccnc1[N+](=O)[O-])S2)C     0.630
#83118-48-3 FC(F)(F)c1ccc2c(c1)C3CC(N)C2C3     3.060
*83118-51-8 FC(F)(F)c1ccc2c(c1)C3CC2CC3(N)     3.020
#83121-18-0 O=C(NC(=O)c1c(F)cccc1(F))Nc2cc(c(F)c(c2(F))Cl)Cl     4.560
-83123-89-1 O=C(OCC=CC)C1C(C=C(C)C)C1(C)(C)     5.090
*83128-50-1 O=C1NC(=O)C(C(=O)N1C)CC     0.150
+83130-01-2 O=C(ON=C(C)SC)N(C)SN(Cc1ccccc1)CCC(=O)OCC     3.430
*83157-96-4 n1cc(c(nc1N)N)Cc2c(c(OC)cc(OC)c2Cl)Cl     2.550
+83157-97-5 n1cc(c(nc1N)N)Cc2cc3OCOc3(cc2Br)     2.480
+83157-99-7 n1cc(c(nc1N)N)Cc2cc(nc(OC)c2)OC     1.640
*83158-00-3 Oc1cc(cc(O)c1(OC))Cc2cnc(nc2(N))N    -0.040
#83158-01-4 n1cc(c(nc1N)N)Cc4cc(OC)c(OCc2ccccc2)c(OCc3ccccc3)c4     4.090
*83158-02-5 n1cc(c(nc1N)N)Cc4cc(OCc2ccccc2)c(OC)c(OCc3ccccc3)c4     3.890
*83158-03-6 n1cc(c(nc1N)N)Cc2cc(OCCCC)c(OC)cc2C     2.780
*83158-04-7 n1cc(c(nc1N)N)Cc2cc(c(OC)c(c2)Cl)Cl     2.780
#83158-05-8 n1cc(c(nc1N)N)Cc3cc(OCc2ccccc2)c(OC)cc3C     2.690
#83158-06-9 n1cc(c(nc1N)N)Cc3ccc(OCc2ccccc2)c(OC)c3     2.660
#83164-33-4 O=C(Nc1ccc(F)cc1(F))c3cccnc3(Oc2cccc(c2)C(F)(F)F)     4.900
+83166-73-8 n1cc(c(nc1N)N)Cc2cc(OC)c(OC)c(c2)I     2.330
#83166-74-9 n1cc(c(nc1N)N)Cc2cc(OC)cc(OC)c2Cl     2.130
*83166-75-0 OC(c1ccc(cc1(OC))Cc2cnc(nc2(N))N)(C)C     1.380
#83166-76-1 Oc1cc(ccc1(OC))Cc2cnc(nc2(N))N     0.740
*83166-77-2 N#CCOc1c(OC)cc(cc1(OC))Cc2cnc(nc2(N))N     0.720
#83166-78-3 O=C(OC)COc1c(OC)cc(cc1(OC))Cc2cnc(nc2(N))N     0.550
-83200-90-2 O=[N+]([O-])c1nc(cn1CC(O)COC)Br     0.460
-83293-76-9 O=C(N)c1cc(N=NN(C)C)cc(c1)C(=O)N     0.220
+83430-06-2 O=C(O)CON=C(c2cc(Oc1ccc(cc1Cl)C(F)(F)F)ccc2[N+](=O)[O-])C     4.300
-83593-63-9 OC(c1ccccc1)CN(CCCC)CCCC     3.160
*83657-22-1 OC(C(=Cc1ccc(cc1)Cl)n2ncnc2)C(C)(C)C     3.670
#83657-24-3 OC(C(=Cc1ccc(cc1Cl)Cl)n2ncnc2)C(C)(C)C     4.300
*83704-27-2 o2c1c(cccc1Cl)c3c2c(c(cc3Cl)Cl)Cl     6.310
#83704-30-7 o2c1c(cccc1Cl)c3cc(c(c(c23)Cl)Cl)Cl     6.110
*83704-55-6 o2c1c(cc(cc1Cl)Cl)c3c2c(c(cc3Cl)Cl)Cl     6.240
+83801-60-9 O(c1cccc(c1)Br)[Si]23(OCCN(CCO2)CCO3)     0.260
*83870-87-5 O=C(O)C(NS(=O)(=O)c1ccccc1)CCC(=O)N     0.330
-83870-89-7 O=C(O)C(NS(=O)(=O)c1ccccc1)CCC(=O)NCC     0.150
-83870-90-0 O=C(O)C(NS(=O)(=O)c1ccccc1)CCC(=O)NCCC     0.010
*83905-01-5 O=C3OC(CC)C(O)(C)C(O)C(N(C)CC(C)CC(O)(C)C(OC1OC(C)CC(N(C)C)C1(O))C(C)C(OC2OC(C)C(O)C(OC)(C)C2)C3C)C     4.020
#83992-69-2 O(c1cc(c(cc1Cl)Cl)Cl)c2cc(c(c(c2Cl)Cl)Cl)Cl     7.460
*83992-70-5 O(c1ccc(c(c1)Cl)Cl)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl     7.310
#83992-71-6 O(c1ccc(c(c1Cl)Cl)Cl)c2c(c(cc(c2Cl)Cl)Cl)Cl     7.140
#83992-72-7 O(c1cc(c(c(c1)Cl)Cl)Cl)c2cc(c(c(c2Cl)Cl)Cl)Cl     7.550
-83992-73-8 O(c1cc(c(c(c1Cl)Cl)Cl)Cl)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl     8.070
*83992-75-0 O(c1cc(c(cc1Cl)Cl)Cl)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl     7.810
+84043-25-4 O=C(OCC2OC(N1C=C(C(=O)NC1(=O))I)CC2(O))CC     0.680
-84043-26-5 O=C(OCC2OC(N1C=C(C(=O)NC1(=O))I)C2(O))CCC     0.870
+84043-27-6 O=C1NC(=O)N(C=C1I)C2OC(COC(=O)C(C)C)C2(O)     0.830
+84043-28-7 O=C1NC(=O)N(C=C1I)C2OC(COC(=O)C(C)(C)C)C(O)C2     1.340
+84043-31-2 O=C(OCC2OC(N1C=C(C(=O)NC1(=O))I)CC2(O))c3ccccc3     1.400
+84052-69-7 O=C(OCC2OC(N1C=C(C(=O)NC1(=O))I)CC2(O))CCCC     1.440
+84057-95-4 O=C(Nc1c(cccc1C)C)C2N(CCC)CCCC2     2.900
*84057-96-5 Fc1ccc(cc1)CCOCCOc2ccc(OCC(O)CNC(C)C)cc2     3.700
#84064-38-0 O=C(O)CC(O)CC(O)CCC2C(C=CC1=CCCC(OC(=O)C(C)CC)C12)C     3.600
+84104-57-4 O=C4OC(OC(=O)C3=CCSC2N3(C(=O)C2(NC(=O)C(=NOC)c1nc(N)sc1)))c5ccccc45     1.280
-84123-05-7 O=C(c1nc(n(c1C)CC(O)C)[N+](=O)[O-])C     0.370
+84174-20-9 O=NN(C)Cc1ccc(OC)cc1     1.620
*84174-21-0 O=NN(C)Cc1ccc(F)cc1     1.670
#84174-22-1 O=NN(C)Cc1ccc(cc1)Cl     2.190
#84174-23-2 N#Cc1ccc(cc1)CN(N=O)C     0.950
*84174-24-3 O=NN(C)Cc1ccc(cc1)[N+](=O)[O-]     0.820
-84199-91-7 O=C(N)CCc1ncccc1    -0.270
+84199-97-3 O=C(N)CCCCc1ncccc1     0.380
+84199-99-5 O=C(N)CCc1cnccc1    -0.260
-84200-01-1 O=C(N)CCCc1cnccc1    -0.080
+84200-03-3 OCCCCCc1cnccc1     1.410
-84200-04-4 O=C(N)CCCCc1cnccc1     0.400
-84200-05-5 n1cccc(c1)CCCCCN     1.410
+84200-07-7 O=C(N)CCc1ccncc1    -0.250
+84200-11-3 O=C(N)CCCCc1ccncc1     0.420
*84226-14-2 O=C(NCC1N(CC)CCC1)c2c(OC)ccc(c2(O))Br     2.000
-84332-86-5 O=C1OC(C(=O)OCC)(C(=O)N1c2cc(cc(c2)Cl)Cl)C     3.150
*84368-16-1 O=C(OC)C2C(C=C1C(=O)SCC1)C2(C)(C)     2.330
-84397-27-3 O=C(OCC5C=2C(=O)C(Nc1cnc(OC)cc1)=C(C(=O)C=2N4CC3NC3C45(OC))C)N     0.590
+84408-37-7 OCCOCn2cnc1cnc(nc12)N    -1.080
#84472-85-5 [N-]=[N+]=NC1CC(OC1(CO))N2C=CC(=O)NC2(=O)    -0.320
#84472-89-9 [N-]=[N+]=NC1CC(OC1(CO))N2C=CC(=NC2(=O))N    -0.700
#84496-56-0 O=C(Nc1ccccc1)C(Oc2ccc(c(c2Cl)C)Cl)C     4.800
+84625-61-6 O=C1N(N=CN1c2ccc(cc2)N7CCN(c6ccc(OCC3OC(OC3)(c4ccc(cc4Cl)Cl)Cn5ncnc5)cc6)CC7)C(C)CC     5.660
-84640-21-1 O=C(OCc1ccc(cc1)C)N(C)C     2.630
#84640-22-2 O=C(OCc1ccc(F)cc1)N(C)C     2.300
+84640-23-3 O=C(OCc1cccc(OC)c1)N(C)C     2.090
+84640-24-4 O=C(OCc1ccc(OC)cc1)N(C)C     2.200
#84640-25-5 O=C(OCc1cccc(N)c1)N(C)C     1.060
*84640-26-6 O=C(OCc1cccc(c1)Cl)N(C)C     2.820
-84640-27-7 O=C(OCc1ccc(cc1)Cl)N(C)C     2.930
*84640-28-8 O=C(OCc1cccc(c1)N(C)C)N(C)C     2.280
-84640-29-9 O=C(OCc1cccc(OC(C)C)c1)N(C)C     3.030
#84640-30-2 O=C(OCc2ccc(OCc1ccccc1)cc2)N(C)C     3.270
#84640-31-3 O=C(OCc1ccc(cc1)[N+](=O)[O-])N(C)C     1.950
#84640-32-4 N#Cc1ccc(cc1)COC(=O)N(C)C     1.670
+84640-33-5 O=C(OCc1ccc(cc1)Br)N(C)C     3.010
-84640-34-6 O=C(OCc1ccc(cc1)I)N(C)C     3.320
#84640-35-7 O=C(OCc1ccc(cc1)C(F)(F)F)N(C)C     3.080
+84640-36-8 O=C(OCc2cccc(Oc1ccccc1)c2)N(C)C     3.550
-84640-38-0 O=C(Oc1ccc(cc1)COC(=O)N(C)C)N(C)C     1.590
*84640-39-1 O=C(OCc1ccc(cc1)SC)N(C)C     2.860
+84652-30-2 O=C(N)CC(NC(=O)C)C(=O)N    -2.410
-84712-77-6 n1c(nc(nc1NC2CCCCC2)Cl)NCC     3.630
+84846-21-9 O=C(NCC)C2C1C=CC(C1)C2(C(=O)NCC)     0.660
#84884-30-0 N#Cc1cc(cnc1N(C)C)c2ccncc2     2.130
#84952-60-3 c1ccc(cc1)C(CNC)CC     2.820
#84952-61-4 c1ccc(cc1)C(CNC)C(C)C     3.120
*84952-62-5 c1ccc(cc1)C(CNC)CC(C)C     3.760
+85033-96-1 O=C(Cc1ccccc1)S     1.910
#85078-20-2 O=[N+]([O-])C(CC)C(c1ccc(OC)cc1)c2ccc(OC)cc2     4.450
#85078-27-9 O=[N+]([O-])CC(c1ccc(OC)cc1)c2ccc(OC)cc2     3.570
#85093-33-0 O=C1NC(=O)N(C=C1(F))Cc2ccc(cc2)Cl     1.640
#85093-35-2 O=C1NC(=O)N(C=C1(F))Cc2ccc(OC)cc2     1.040
-85179-34-6 O=CCC2CC(C(=O)C=CC3OC3(CC(OC(=O)CC(OC(=O)C)C(OC)C2(OC1OC(C)C(O)C(N(C)C)C1(O)))C))C     0.300
-85326-32-5 O=C(OCCCC)N1C=C(F)C(=O)NC1(=O)     0.890
+85432-35-5 O=C1NC(=O)C(C(=O)N1C(C)C)(CC)CC     2.360
-85432-36-6 O=C2NC(=O)C(c1ccccc1)(C(=O)N2C(C)C)CC     2.580
*85432-37-7 O=C1N=C(OC(C)C)NC(=O)C1(c2ccccc2)CC     1.790
-85432-38-8 O=C1N=C(OC(C)C)C(C(=O)N1)(CC)CC     1.860
#85432-39-9 O=C1N=C(OC(C)C)C(C(=O)N1)(c2ccccc2)CC     2.220
*85445-03-0 O=C1N=C(OC(C)C)NC(=O)C1(CC)CC     1.440
-85509-19-9 Fc1ccc(cc1)[Si](c2ccc(F)cc2)(C)Cn3ncnc3     3.700
*85544-41-8 n1cc(c(nc1N)N)Cc2ccc(OCC)c(OC)c2     1.340
#85544-42-9 n1cc(c(nc1N)N)Cc2cc(OC)c(C=CC)c(OCC)c2     2.650
*85544-43-0 n1cc(c(nc1N)N)Cc2ccc(OC)c(c2)I     2.090
#85544-44-1 n1cc(c(nc1N)N)Cc2ccc(OC)c(N)c2     0.760
#85544-45-2 n1cc(c(nc1N)N)Cc2ccc(N)c(OC)c2     0.490
*85544-46-3 n1cc(c(nc1N)N)Cc2ccc(OC)c(c2)N(C)C     1.680
#85544-47-4 n1cc(c(nc1N)N)Cc2ccc(c(OC)c2)N(C)C     1.870
*85544-51-0 n1cc(c(nc1N)N)Cc2cc(ccc2(OC))Br     2.440
#85544-52-1 n1cc(c(nc1N)N)Cc2cc(OC)ccc2Br     2.000
#85544-53-2 n1cc(c(nc1N)N)Cc2cc(OC)c(cc2Br)Br     3.170
#85544-57-6 n1cc(c(nc1N)N)Cc2cc(OC)c(OC)c(OC)c2I     1.790
#85555-96-0 n1cc(c(nc1N)N)Cc2ccc(OC)c(OCCC)c2     1.880
+85623-70-7 [O-][N+](=Cc1ccc(F)cc1)C(C)(C)C     1.420
-85653-81-2 O=C1C=CN=C2C=C(C=CN12)C     0.560
*85653-87-8 O=C1C3=C(NC2N1C(=CCC2)C)CCC3     1.200
*85653-88-9 O=C2C3=C(NC1N2(C=C(C)CC1))CCC3     1.220
+85664-58-0 [O-][N+](=Cc1ccc(cc1)CC)C(C)(C)C     2.190
-85683-39-2 O=C1C(=NN=C(N1C)S)c2ccc(F)cc2     2.380
+85728-59-2 O=C(OC)CS(=O)c1ccc(cc1)[N+](=O)[O-]     0.800
*85729-23-3 O=C(NC)c2c[nH]c1ccccc12     1.250
#85785-20-2 O=C(N(CC)C(C)C(C)C)SCc1ccccc1     4.600
-85819-14-3 O=C(NCCCN(C)C)c1ccccc1(OC)     1.270
+85819-15-4 O=C(NCCCN(CC)CC)c1ccccc1(OC)     1.760
-85856-32-2 O=C(Nc1cccc(N)c1)Cc2ccccc2     1.590
-85872-51-1 O=C2c1[nH]c(nc1N(C(=O)N2CCC)CCC)c3ccc(cc3(N))Cl     4.020
-85873-47-8 O=C(NS(=O)(=O)c1ccc(cc1[N+](=O)[O-])C(F)(F)F)C(C)C     3.100
-85879-18-1 O=C(ON=Cc1ccc(c(c1)Cl)Cl)NC     2.890
+85879-19-2 O=C(ON=Cc2cccc(Oc1ccccc1)c2)NC     3.120
#85879-21-6 O=C(N)Nc1cccc(c1)SC     1.570
-85879-22-7 O=C(N)Nc2ccc(Oc1ccc(cc1)Br)cc2     3.700
*85911-77-9 O=C(Nc1ccc(cc1)CCC)N(C)C     2.550
*85918-31-6 O(c1ccc(c(c1)Cl)Cl)c2ccc(c(c2Cl)Cl)Cl     6.510
*85918-33-8 O(c1ccccc1)c2c(cc(c(c2Cl)Cl)Cl)Cl     5.880
#85918-35-0 O(c1ccc(c(c1Cl)Cl)Cl)c2c(cccc2Cl)Cl     6.110
#85918-37-2 O(c1cc(c(cc1Cl)Cl)Cl)c2c(ccc(c2Cl)Cl)Cl     6.470
+85956-22-5 O=C3OC(CCC2C(C=CC1=CC(O)CC(OC(=O)C(C)CC)C12)C)CC(O)C3     2.420
*86017-96-1 N#CC(C#N)=NNc1ccc(cc1)C(=O)CCl     2.150
+86072-07-3 O=[N+]([O-])c1cnc(n1C)Cl     0.620
-86073-85-0 OC(c2cc(nc1ccccc12)C(C)(C)C)CCC3CCNCC3     3.630
-86230-36-6 O=C(Oc2cccc1c2(OC(C)(C)C1))N(C)SN(C(=O)c3ccccc3)C     3.500
*86230-37-7 O=C(Oc2cccc1c2(OC(C)(C)C1))N(C)SN(C(=O)c3ccc(cc3)Cl)C     4.000
-86230-38-8 O=C(Oc2cccc1c2(OC(C)(C)C1))N(C)SN(C(=O)c3ccccc3Cl)C     4.100
+86315-52-8 O=S(c3ccc(c1nc2cnccc2([nH]1))c(OC)c3)C     1.250
-86393-37-5 O=C(O)C1=CN(NC)c2cc(c(F)cc2(C1(=O)))N3CCN(C)CC3     0.230
-86436-46-6 O=C1C=C3C(=CC=C1(OC))c2c(OC)c(O)c(OC)cc2CCC3(NC(=O)C(F)(F)F)     1.670
-86476-06-4 O=C(OCC5C=1C(=O)C(N)=C(C(=O)C=1N4CC3N(C(=O)OCc2ccccc2)C3C45(OC))C)N     1.340
+86479-06-3 O=C(NC(=O)c1c(F)cccc1(F))Nc2cc(c(OC(F)(F)C(F)F)c(c2)Cl)Cl     5.680
-86516-51-0 O=C(c1ccc(OC)cc1)CS(=O)(=O)c2ccc(cc2)C     2.470
#86552-09-2 O=S(=O)(c1ccc(N)cc1)c2ccc(cc2)N(C)C     1.990
+86569-89-3 O=C(ON=C(C)SC)N(C)SN(C(=O)OCCCCCCCCCC)C     6.200
-86569-90-6 O=C(ON=C(C)SC)N(C)SN(C(=O)OC1CCCCC1)C     3.600
+86569-91-7 O=C(ON=C(C)SC)N(C)SN(C(=O)C)C     1.300
+86569-92-8 O=C(ON=C(C)SC)N(C)SN(C(=O)CC)C     1.600
-86569-93-9 O=C(ON=C(C)SC)N(C)SN(C(=O)CCC)C     2.200
+86569-94-0 O=C(ON=C(C)SC)N(C)SN(C(=O)C(C)C)C     2.200
+86569-95-1 O=C(ON=C(C)SC)N(C)SN(C(=O)C)CCCC     2.400
+86569-98-4 O=C(Oc2cccc1c2(OC(C)(C)C1))N(C)SN(C(=O)OC(C)(C)C)C     4.300
+86570-00-5 O=C(Oc2cccc1c2(OC(C)(C)C1))N(C)SN(C(=O)CC)C     3.200
-86570-01-6 O=C(Oc2cccc1c2(OC(C)(C)C1))N(C)SN(C(=O)CCC)C     3.800
-86570-02-7 O=C(Oc2cccc1c2(OC(C)(C)C1))N(C)SN(C(=O)C(C)C)C     3.600
-86570-05-0 O=C(Oc2cccc1c2(OC(C)(C)C1))N(C)SN(C(=O)c3ccc(cc3Cl)Cl)C     4.900
#86571-25-7 O=C(C=Cc1ccccc1)C(F)(F)F     3.010
+86598-92-7 n1cnn(c1)CC(=Nc2ccc(cc2Cl)Cl)SCc3ccc(cc3)Cl     4.940
+86678-86-6 O=C(NCc1ccccc1)CCC(C)C3CCC4C5C(O)CC2CC(O)CCC2(C)C5(CC(O)C34(C))     3.540
#86763-47-5 O=C(N(c1c(cccc1CC)C)COC(C)C)CCl     3.500
#86811-58-7 O=C(NC(=O)c1c(F)cccc1(F))Nc3ccc(c(Oc2ncc(cc2Cl)C(F)(F)F)c3)Cl     5.100
+86811-82-7 O(c1ccc(cc1)Br)[Si]23(OCCN(CCO2)CCO3)     0.580
-86825-39-0 O(c1cccc(c1)Cl)[Si]23(OCCN(CCO2)CCO3)     0.460
*86845-62-7 O=[N+]([O-])c1nc(c(nc1(N))NCCO)Cl     0.120
-86880-51-5 N#Cc2ccccc2(OCC(O)CNCCNC(=O)Cc1ccc(O)cc1)     0.920
*86886-77-3 O=C(Nc1ccc(c(c1)Cl)Cl)CCc2ccccc2     4.850
#86943-77-3 c1ccc2c(c1)C3CC(NCCC)C2C3     3.220
#86943-78-4 c1ccc2c(c1)C3CC(NCC)C2C3     2.670
+86943-80-8 O2C3c1ccccc1C2C(NC)C3     0.930
#86988-90-1 [O-][n+]1onc(c1C)Cl     1.020
#86992-69-0 c1ccc2c(c1)C3CCC2C3(NC)     2.370
-87051-43-2 O=C2C(=C(N=C1N2(C=CS1))C)CCN5CCC(=C(c3ccc(F)cc3)c4ccc(F)cc4)CC5     5.200
-87072-64-8 O=C(N(N=Nc1ccc(cc1)CC)C)C     3.360
+87072-65-9 O=C(N(N=Nc1ccc(F)cc1)C)C     2.770
+87130-18-5 O=C(OC)Nc1ccc(OCC)c(OCC)c1     2.100
+87130-19-6 O=C(OCC)Nc1ccc(OCC)c(OCC)c1     2.540
+87130-20-9 O=C(OC(C)C)Nc1ccc(OCC)c(OCC)c1     2.910
-87130-27-6 O=C(OCC=C)Nc1ccc(OCC)c(OCC)c1     2.750
+87130-34-5 O=C(OCC#C)Nc1ccc(OCC)c(OCC)c1     2.680
*87130-47-0 O=C(OC(CBr)CBr)Nc1ccc(OCC)c(OCC)c1     3.500
+87130-55-0 O=C(OC(COC)CCl)Nc1ccc(OCC)c(OCC)c1     2.820
-87130-56-1 N#CCCOC(=O)Nc1ccc(OCC)c(OCC)c1     2.070
-87130-88-9 O=C(OCCC)Nc1ccc(OCC)c(OCC)c1     2.930
+87154-30-1 O=P1(OCCCN1(Cl))(N(CCCl)CCCl)     1.940
#87237-48-7 O=C(OCCOCC)C(Oc2ccc(Oc1ncc(cc1Cl)C(F)(F)F)cc2)C     4.330
-87269-97-4 O=C(O)C(NC(C(=O)N1C(C(=O)O)CC2CCCC12)C)CCc3ccccc3     0.220
*87340-61-2 O=C(OCc1ccc(cc1)C(=O)N)N(C)C     0.770
+87359-11-3 n1ccc2[nH]c(nc2(c1))c3ccc(OC)cc3(OC)     2.560
#87359-63-5 n1ccc2[nH]c(nc2(c1))c3ccc(OC)cc3(OCCCCl)     3.530
#87365-63-7 O=C(Oc1cc(OCC#C)c(cc1Cl)Cl)N2CCCC2     3.820
*87374-78-5 O=C(Oc1cc(OCC#C)c(cc1Cl)Cl)N2CCCCC2     4.250
*87418-35-7 FC1CC(OC1(CO))n3cnc2c(ncnc23)N     0.080
-87469-33-8 O=C2Nc1c(ncn1CC=C)C(=N)N2C    -0.570
#87469-41-8 O=C2Nc1c(ncn1CCOC)C(=N)N2C    -0.960
*87469-43-0 O=C2Nc1c(ncn1CCOCC)C(=N)N2C    -0.400
-87469-44-1 O=C1Nc2ncn(c2(C(=N)N1C))CCOCC    -1.100
-87469-45-2 O=C2Nc1c(ncn1CCSCC)C(=N)N2C     0.000
-87469-46-3 O=C1Nc2ncn(c2(C(=N)N1C))CCSCC    -0.130
#87469-47-4 O=C2Nc1c(ncn1CCOC=C)C(=N)N2C    -0.240
*87469-54-3 O=C1Nc2ncn(c2(C(=N)N1C))CCOc3ccc(cc3)Br     1.250
-87469-62-3 O=C1Nc2ncn(c2(C(=N)N1C))Cc3ccccc3     0.070
+87469-68-9 O=C2Nc1c(ncn1CCOCOC)C(=N)N2C    -1.520
-87546-18-7 O=C(OCCCCC)COc1cc(c(F)cc1Cl)N2C(=O)C3=C(C2(=O))CCCC3     4.990
-87586-46-7 O1c3ccccc3(OCCOCCOCCOCCOCCOCCOc2ccccc2(OCCOCCOCC1))     1.450
*87653-22-3 O=C(NC)NCCCCN1N=C(C=CC1(=O))c2ccccc2     1.230
*87653-23-4 O=C(NCC)NCCCCN1N=C(C=CC1(=O))c2ccccc2     1.830
*87653-35-8 O=C1C=CC(=NN1CCCCNC(=O)N(C)C)c2ccccc2     1.580
#87653-49-4 O=C(N)NCCCCCCN1N=C(C=CC1(=O))c2ccccc2     1.820
-87666-25-9 O=C(NC)NCCN1N=C(C=CC1(=O))c2ccccc2     0.390
*87666-26-0 O=C(N)NCCCN1N=C(C=CC1(=O))c2ccccc2     0.690
*87666-27-1 O=C(NC)NCCCN1N=C(C=CC1(=O))c2ccccc2     1.160
*87666-28-2 O=C(NCC)NCCCN1N=C(C=CC1(=O))c2ccccc2     1.680
*87666-30-6 O=C1C=CC(=NN1CCCNC(=O)N(C)C)c2ccccc2     1.610
#87666-31-7 O=C(N)NCCCCN1N=C(C=CC1(=O))c2ccccc2     1.210
+87674-68-8 O=C(N(c1c(csc1C)C)C(C)COC)CCl     2.150
#87691-87-0 n2c(c1ccccc1s2)N3CCNCC3     2.140
-87714-68-9 O=C(OC)CON=C(c2cc(Oc1ccc(cc1Cl)C(F)(F)F)ccc2[N+](=O)[O-])C     4.540
*87743-55-3 O=C(OC)Nc1cccc(c1)C(=O)C     1.630
#87757-18-4 O=C(N1OCCC1)C(Oc3ccc(Oc2ncc(cc2Cl)Cl)cc3)C     3.360
+87764-56-5 O=C(Oc1cccc(c1)C2(C(=O)CC)(CCN(C)CC2))OCC     1.290
+87771-40-2 O=C(NCC(O)CO)c1c(c(C(=O)NCC(O)CO)c(c(c1I)N(C(=O)CO)CCO)I)I    -2.980
*87789-49-9 Fc1nc(ncc1)N2CCNCC2     0.970
+87818-31-3 O(Cc1ccccc1C)C3CC2(OC3(C)(CC2))C(C)C     4.620
#87820-88-0 O=C2C(=C(O)CC(c1c(cc(cc1C)C)C)C2)C(=NOCC)CC     4.460
-87871-35-0 N=1C(=NC(N(C=1N)c2ccc(N)cc2)(C)C)N    -0.590
#87885-48-1 O=[N+]([O-])c1nccnc1(NCC(O)CO)    -0.490
*87885-53-8 O=C(OC)c1nc(cnc1[N+](=O)[O-])NCC(O)CO    -0.100
#88054-22-2 O=[N+]([O-])c1nc([nH]c1)C     0.150
*88058-85-9 Oc1ccc2c(c1)C3OCCN(CCC)C3(CC2)     2.440
+88095-60-7 n1cc(OCCC)c[nH]1     1.420
+88107-10-2 O=C(c2ccc(OCCCCc1nnn[nH]1)c(c2(O))CCC)C     3.820
+88116-58-9 O=C(NC(CO)CO)c1c(c(C(=O)NC(CO)CO)c(c(c1I)N(C(=O)C)CCO)I)I    -2.330
+88132-15-4 O=C(Nc1ccc(cc1)[N+](=O)[O-])N(OC)C     1.740
#88132-16-5 O=C(Nc1ccc(N)cc1)N(OC)C    -0.160
-88132-19-8 O=C(Nc1cccc(c1)[N+](=O)[O-])N(OC)C     1.640
-88132-20-1 N#CC(C#N)=Cc1ccc(cc1)NC(=O)N(OC)C     2.190
#88132-23-4 O=C(Nc1ccc(cc1)C(=O)C)N(OC)C     1.220
#88132-24-5 O=C(Nc1ccc(F)cc1)N(OC)C     1.460
-88132-25-6 O=C(OCC)c1ccc(cc1)NC(=O)N(OC)C     2.240
-88132-26-7 O=C(Nc1ccc(cc1)C(=O)c2ccccc2)N(OC)C     2.860
+88132-31-4 O=C(Nc2ccc(OCCCCOc1ccccc1)cc2)N(OC)C     3.570
-88132-35-8 O=C(Nc2ccc3c1ccccc1Cc3(c2))N(OC)C     3.670
#88132-40-5 O=C(Nc1cccc(c1)CCCC)N(C)C     3.230
-88132-41-6 O=C(Nc1ccc(cc1)C2CCCCC2)N(C)C     3.830
+88132-43-8 O=C(OC(CC(C)C)CC(C)C)c1ccc(cc1Cl)NC(=O)N(C)C     5.150
#88150-42-9 O=C(OC)C2=C(NC(=C(C(=O)OCC)C2(c1ccccc1Cl))COCCN)C     3.000
-88158-44-5 O=C1C=CC4(C(=C1)CCC3C5CCC(O)(C(=O)COC2OC(CO)C(O)C(O)C2(O))C5(C)(CC(O)C34))(C)     0.190
*88203-03-6 O=C(N)c1ccccc1(NC(=O)C(Cl)Cl)     1.680
*88203-04-7 N#CCNc1ccccc1(C(=O)C)     1.580
#88203-05-8 N#CCNc1ccccc1(C(=O)N)     0.500
#88203-06-9 O=C(C)CNc1ccccc1(OC)     1.490
*88203-07-0 O=C(N)CNc1ccccc1(OC)     0.780
+88267-61-2 O=C(N)c1ccccc1(NCCO)    -0.050
#88267-62-3 O=C(N)c1ccccc1(NCCCO)     0.700
#88283-41-4 N(OC)=C(c1ccc(cc1Cl)Cl)Cc2cnccc2     3.700
-88437-14-3 O=C1C(=C(N=C2N1CCCC2)C)C     0.600
#88449-50-7 O=C(O)Cc1ccc(OC(C)C)c(OC)c1     1.750
#88485-37-4 FC(F)(F)C(=NOCC1OCCO1)c2ccc(cc2)Cl     2.900
+88491-49-0 O=C1C3=C(N=C2N1CCC2)CCC3     0.220
#88491-50-3 O=C1C3=C(N=C2N1CCC2)CCCC3     0.830
#88497-95-4 O=C(N)Nc1cccc(c1)S(=O)(=O)C    -0.120
+88511-47-1 O=C(N)c1cnncc1    -0.960
+88511-48-2 O=C(N)c1ncccn1    -1.200
#88530-27-2 O=C(N)C(NC(=O)C)CC23(CC1CC(CC(C1)C2)C3)     1.900
#88598-34-9 O=C(O)C3N2C(=O)C(NC(=O)Cc1ccc(cc1Cl)Cl)C2SC3(C)(C)     3.300
#88644-13-7 O=C(O)C3N2C(=O)C(NC(=O)C(NS(=O)(=O)C)c1ccccc1)C2SC3(C)(C)     0.950
-88671-89-0 N#CC(c1ccc(cc1)Cl)(Cn2ncnc2)CCCC     2.940
-88678-67-5 n1c(OC)cccc1N(C(Oc2cccc(c2)C(C)(C)C)=S)C     5.180
*88695-06-1 O=C1Nc3cc(c(cc3(C(=NC1)c2ccccc2(F)))Cl)Cl     3.630
+88695-07-2 O=C1Nc3cc(ccc3(C(=NC1)c2c(F)cccc2(F)))Cl     2.880
+88695-10-7 O=C1N(c3ccc(N)cc3(C(=NC1)c2ccccc2))CC     1.810
+88695-11-8 O=C1N(c3ccc(cc3(C(=NC1C)c2ccccc2Cl))Cl)C     3.400
-88695-12-9 O=C1N(c3ccc(N)cc3(C(=NC1)c2ccccc2))CSC     1.920
+88695-13-0 O=C1N(c3ccc(N)cc3(C(=NC1(O))c2ccccc2))COC     0.750
*88793-46-8 O=[N+]([O-])c1nc(c(nc1(N))NCC(O)CO)Cl    -0.220
*88837-70-1 O=[N+]([O-])C(C)C(c1ccccc1)c2ccccc2     3.910
#88854-59-5 O=C(OCC5C=2C(=O)C(Nc1cnc(N)cc1)=C(C(=O)C=2N4CC3NC3C45(OC))C)N    -0.320
-88854-60-8 O=C(OCC5C=2C(=O)C(Nc1nc(c(C)s1)C)=C(C(=O)C=2N4CC3NC3C45(OC))C)N     1.290
#88854-64-2 O=C(OCC5C=2C(=O)C(Nc1cc(ns1)C)=C(C(=O)C=2N4CC3NC3C45(OC))C)N    -0.300
-88946-19-4 O=S(=O)(NC)c2nc1ccc(OCC)cc1s2     2.590
#88946-20-7 O=S(=O)(N)c2nc1ccc(cc1s2)Cl     2.100
+89016-31-9 O=C1OCC(=C1)C4C(O)CC5(O)(C6CCC3CC(OC2OC(C)C(O)C(OC)C2)CCC3(C)C6(CCC45(C)))     0.590
+89073-49-4 O=C2c1[nH]c(nc1N(C(=O)N2CC)CC)c3ccc(cc3)S(=O)(=O)NCCN(C)C     2.570
-89073-58-5 O=C2c1[nH]c(nc1N(C(=O)N2CCC)CCC)c3ccc(cc3)S(=O)(=O)NCCN(C)C     3.320
*89075-54-7 n1ccc2[nH]c(nc2(c1))c3c(OC)cccc3(OC)     1.660
*89083-18-1 O=C(Nc1nc(NCC(O)CO)c(nc1[N+](=O)[O-])Cl)C     0.000
*89083-22-7 O=C(Nc1nc(c(nc1[N+](=O)[O-])Cl)N2CCN(C)CC2)C     0.500
*89145-29-9 O=C(OCC)NC2=NCC(c1cccc(F)c1)N2C     1.840
#89145-31-3 O=C(OCC)NC2=NCC(c1ccc(F)cc1)N2C     1.900
#89145-43-7 O=C(OCC)NC2=NCC(c1ccc(cc1)CO)N2C     0.840
#89145-44-8 O=Cc1ccc(cc1)C2N(C(=NC2)NC(=O)OC)C     0.740
-89145-54-0 O=C(OC)NC2=NCC(c1cc(ccc1Br)Br)N2C     2.770
#89145-58-4 O=C(OC)NC2=NCC(c1cccc(c1)Cl)N2C     2.100
+89164-73-8 O=C1c6cccc(OC)c6(C(=N)c2c(O)c5c(c(O)c12)CC(O)(CC5(OC4OC(C)C(O)C(N3CCOCC3)C4))C(O)CO)     1.430
-89164-74-9 N#CC1N(CCOC1)C6CC(OC3c2c(O)c4C(=O)c5c(OC)cccc5(C(=O)c4(c(O)c2CC(O)(C(=O)C)C3)))OC(C)C6(O)     2.590
+89164-77-2 N#CC1N(CCOC1)C6CC(OC3c2c(O)c4C(=O)c5c(OC)cccc5(C(=O)c4(c(O)c2CC(O)(C3)C(O)CO)))OC(C)C6(O)     1.560
+89196-07-6 N#CC1N(CCOC1)C6CC(OC3c2c(O)c4C(=O)c5c(OC)cccc5(C(=O)c4(c(O)c2CC(O)(C(=O)CO)C3)))OC(C)C6(O)     1.980
-89242-75-1 C#CCC(O)c1cnccc1     1.210
-89242-77-3 C#CCC(O)(c1cnccc1)CC#C     1.290
+89242-78-4 C#CCC(O)(c1cnccc1)Cc2ccccc2     1.870
+89242-79-5 C#CCC(O)(c1cnccc1)C2CCCCC2     2.090
-89242-81-9 C#CCC(O)(c1cnccc1)c2ccccc2     1.670
-89242-82-0 Fc1ccc(cc1)C(O)(c2cnccc2)CC#C     1.780
+89242-84-2 C#CCC(O)(c1cnccc1)c2ccc(cc2Cl)Cl     2.290
+89242-85-3 C#CCC(O)(c1cnccc1)c2ccc(c(c2)Cl)Cl     2.420
+89242-87-5 C#CCC(O)(c1cnccc1)c2ccc(cc2)C     1.830
+89242-89-7 C#CCC(O)(c1cnccc1)c2ccc3ccccc3(c2)     2.140
*89246-38-8 N#Cc1ccc(cc1)CC(=O)Nc2ccccc2     2.820
-89246-39-9 O=C(Nc1ccc(cc1)C(=O)C)Cc2ccccc2     2.750
*89246-40-2 N#Cc1cccc(c1)NC(=O)Cc2ccccc2     2.750
-89529-99-7 O=C(N)c1ccc(N=NN(C)CCC)cc1     2.170
-89530-00-7 O=C(N)c1ccc(N=NN(C)CCCCCC)cc1     3.690
-89530-01-8 O=C(N)c1ccc(N=NN(C)CCCCCCC)cc1     4.200
#89599-01-9 O=S(=O)(N)c1cccc(c1)Br     1.350
+89674-85-1 C1=C(CC(C(C1Cl)Cl)Cl)Cl     3.630
*89690-74-4 O=C(Nc1nc(NC(O)CC(O)CO)c(nc1[N+](=O)[O-])Cl)C    -0.660
#89690-76-6 O=[N+]([O-])c1ncc(nc1)NC(CO)C(O)CO    -0.890
+89770-25-2 O=C(c2ccnc1cc(ccc12)Cl)C     2.620
#89770-26-3 O=[N+]([O-])c2cccc1c2(nccc1(N))     1.310
#89770-27-4 O=C(Nc2ccnc1cc(ccc12)Cl)CC     2.730
#89770-28-5 O=[N+]([O-])c2cccc1c2(nccc1(OC))     1.920
+89770-29-6 O=S(=O)(c1ccc2ncccc2(c1))C     0.700
-89770-30-9 O=S(=O)(c1ccccc1)c2ccc3ncccc3(c2)     2.570
-89770-31-0 O=S(=O)(N)c1ccc2ncccc2(c1)     0.560
#89770-32-1 n1cccc2ccc(cc12)N(C)C     2.710
+89770-33-2 O=S(=O)(c1ccccc1)c3cccc2cccnc23     2.330
#89770-34-3 n1ccnc2cc(OCC)ccc12     2.220
*89770-35-4 n2c(nc(c1ccccc1)c3ccccc23)NC     3.580
*89770-36-5 n1nc(OCCCC)ccc1     1.800
#89770-37-6 O=C(c1nnc2ccccc2(c1))C     1.440
#89770-38-7 O=C(OCC)c1nnc2cc(ccc2(c1))CC     2.310
-89770-39-8 n2nc1ccc(cc1c(c2)C)Cl     1.960
-89770-40-1 n2nc1cc(ccc1c(c2)C)Cl     1.980
#89770-41-2 n2nc1c(cccc1C)c(N)c2     1.570
#89789-53-7 O=C(c1ccc[nH]1)CCCC     2.420
*89811-25-6 O=C(C=Cc1oc(cc1)[N+](=O)[O-])NCC(C)C     2.230
*89843-47-0 O=[N+]([O-])c1ccc2[nH]cnc2(c1)     1.500
*89892-78-4 C1(=C(C)SSC1=S)CCC     3.390
+89893-97-0 O=C(O)COc1ccc(c(c1)I)Cl     3.100
*89894-13-3 O=C(O)COc1ccc(c(c1)[N+](=O)[O-])Cl     1.850
#89937-38-2 OC(C)CN(c1nnc(cc1)Nn2c(ccc2C)C)C     1.730
#89937-39-3 O=C(N(c1nnc(cc1)N2CCOCC2)n3c(ccc3C)C)C     1.640
-89937-40-6 n1nc(ccc1Nn2c(ccc2C)C)N3C(C)COCC3C     2.590
+90037-19-7 O=C1C(O)=CC=CN1CC     0.200
#90037-20-0 O=C1C(O)=CC=CN1CCC     0.690
+90047-59-9 C=CCN2CCc1cccc(c1CC2)Cl     3.300
+90110-78-4 O=C(Nc1c(cccc1[N+](=O)[O-])[N+](=O)[O-])C     0.560
-90147-18-5 O=C(OCCC)C=Cc1oc(cc1)[N+](=O)[O-]     2.670
*90147-19-6 O=C(OCCCC)C=Cc1oc(cc1)[N+](=O)[O-]     2.830
#90147-21-0 O=C(OC(C)C)C=Cc1oc(cc1)[N+](=O)[O-]     2.640
*90147-31-2 O=C(C=Cc1oc(cc1)[N+](=O)[O-])NCCC     1.860
#90197-63-0 O=C1NC(=O)C(C(=O)N1)C(C)(C)C     0.280
+90355-74-1 O=C1NC(=O)C(C)(CC)CC1     0.230
+90426-03-2 O=C(Nc1ccc(cc1C)[N+](=O)[O-])c2cc(cc(c2(O))Cl)Cl     4.510
+90426-05-4 O=C(Nc1ccc(cc1[N+](=O)[O-])Cl)c2cc(cc(c2(O))Cl)Cl     5.080
*90467-88-2 N#CN=[N+]([O-])C(C)(C)C     1.400
-90467-89-3 N#CN=[N+]([O-])c1ncccc1     0.530
-90507-19-0 ON=Cc1nnc(o1)c2ccccc2     2.030
-90507-20-3 ON=Cc1nc(no1)c2ccccc2     2.720
-90507-21-4 ON=Cc1nc(no1)C     0.470
+90507-24-7 ON=C(c1nsnc1)SCCN(CC)CC     0.740
+90597-22-1 O=C1N=C(N)C=CN1C2C=C(CO)C(O)C2(O)    -2.450
+90656-45-4 O=C(O)c2ccc(cc2(Nc1ccc(cc1)Cl))Cl     4.970
-90663-30-2 O=C(NCCCCN)c1ccccc1(OC)     0.580
+90700-03-1 O=C(O)c2ccc(cc2(Nc1ccc(cc1)I))Cl     5.370
#90873-90-8 O=C(Nc1ccccc1S(=O)(=O)N)C(C)C     0.970
*90875-63-1 O=C(Nc1cc(ccc1S(=O)(=O)N)Cl)C(C)C     1.870
#90914-81-1 O=C(Nc1ccc(c(c1)C)Br)C     2.800
+90936-47-3 O(c1cc(cc(c1)Cl)Cl)[Si]23(OCCN(CCO2)CCO3)     1.220
+90936-52-0 O(c1cccc(N)c1)[Si]23(OCCN(CCO2)CCO3)    -1.150
-90936-53-1 O(c1ccc(cc1)CC)[Si]23(OCCN(CCO2)CCO3)     0.560
-90955-56-9 O(c1cc(cc(c1)C)C)[Si]23(OCCN(CCO2)CCO3)     0.460
+90982-32-4 O=C(OCC)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(OC)cc(n2)Cl     2.500
-91027-93-9 O=[N+]([O-])c1nc(n(c1Cl)C)C     0.340
-91027-94-0 O=[N+]([O-])c1c(nc(n1C)C)Cl     0.870
-91134-58-6 O=C(OCC(C)C)C=Cc1oc(cc1)[N+](=O)[O-]     3.140
*91182-09-1 O=C(C=Cc1oc(cc1)[N+](=O)[O-])NCCCC     2.360
#91350-72-0 O=C(OCCc2c[nH]c1ccccc12)N     1.690
-91374-21-9 O=C2Nc1cccc(c1C2)CCN(CCC)CCC     2.700
+91430-64-7 O=C1NC(=O)C(C(=O)N1)(CC=C)C(C)(C)C     1.640
+91431-42-4 O=C(Oc1c(OC)c(OC)c(OC(=O)C)c2cc(ccc12)Cl)C     3.260
*91445-76-0 O=C(O)CCC1=NS(=O)(=O)c2cc(ccc2(N1))Br     0.930
*91551-85-8 O=C(O)CCC1=NS(=O)(=O)c2cc(ccc2(N1))Cl     0.690
+91564-01-1 O=C(OCCCc1ccccc1)N(C)C     2.930
#91595-86-7 N1=C(OC(C1)CN3CCN(c2ccccc2)CC3)N     0.850
+91642-47-6 O=C(OCCCCC)C=Cc1oc(cc1)[N+](=O)[O-]     3.400
-91814-09-4 O=C(Oc1c(OC)c(OC)c(OC(=O)C(C)(C)C)c2ccccc12)C(C)(C)C     5.690
+91814-10-7 O=C(Oc2c(OC)c(OC)c(OC(=O)C)c1c2(cccc1Cl))C     3.160
+91814-12-9 O=C(Oc1c(OC)c(OC)c(OC(=O)C)c2cc(F)ccc12)C     2.750
+91814-13-0 O=C(Oc1c(OC)c(OC)c(OC(=O)C)c2cc(ccc12)Br)C     3.390
-91814-24-3 O=C(Oc1c(OC)c(OC)c(OC(=O)C)c2c(OC)cccc12)C     2.430
-91814-29-8 N#Cc1cccc2c(OC(=O)C)c(OC)c(OC)c(OC(=O)C)c12     2.510
-91814-30-1 N#Cc1ccc2c(OC(=O)C)c(OC)c(OC)c(OC(=O)C)c2(c1)     2.280
+91814-31-2 O=C(Oc1c(OC)c(OC)c(OC(=O)C)c2cc(ccc12)NC(=O)C)C     2.000
+91814-40-3 O=C(Oc1c(OC)c(OC)c(OC(=O)C)c2cc(OC)ccc12)C     2.390
-91814-42-5 O=C(Oc1c(OC)c(OC)c(OC(=O)C)c2cc(ccc12)C)C     2.860
+91814-56-1 O=C(Oc1c(OC)c(OC)c(OC(=O)CC)c2ccccc12)CC     3.440
+91814-58-3 O=C(Oc1c(OC)c(OC)c(OC(=O)C(C)C)c2ccccc12)C(C)C     4.610
+91833-49-7 n1cccc2c1OC(CN(C2=S)C)CCN(C)C     1.080
*91937-67-6 N#CC(C#N)=Cc1oc(cc1)Cl     2.170
#92287-70-2 O=C(NCC)c1oc2ccccc2(c1)     2.220
+92598-81-7 O=C(OC(c1ccccc1)C)C(CC)C(CO)Cc2cncn2C     2.230
-92598-82-8 O=C(OCc1ccccc1)C(CC)C(CO)Cc2cncn2C     1.970
*92598-84-0 O=C(OCC(Cc1cncn1C)C(C(=O)OCc2ccccc2)CC)c3ccccc3     4.370
+92598-86-2 O=C(OCCc1ccccc1)C(CC)C(CO)Cc2cncn2C     2.310
+92598-89-5 O=C(OCc1ccc(cc1)Cl)C(CC)C(CO)Cc2cncn2C     2.690
*92598-90-8 O=C(OCC(Cc1cncn1C)C(C(=O)OCc2ccc(cc2)Cl)CC)c3ccccc3     4.900
-92598-92-0 O=C(OCc1ccccc1C)C(CC)C(CO)Cc2cncn2C     2.420
-92598-93-1 O=C(OCc1ccc(cc1)C)C(CC)C(CO)Cc2cncn2C     2.460
#92598-94-2 O=C(OCC(Cc1cncn1C)C(C(=O)OCc2ccc(cc2)C)CC)c3ccccc3     4.850
#92598-95-3 O=C(OCC(Cc1cncn1C)C(C(=O)OCc2ccc(cc2)C)CC)CCC     4.330
#92598-97-5 O=C(OCC(Cc1cncn1C)C(C(=O)OCc2ccc(cc2)C)CC)C     3.310
+92598-99-7 O=C(OCc1ccc(cc1)C(C)(C)C)C(CC)C(CO)Cc2cncn2C     3.670
-92622-07-6 O=C(OCC(Cc1cncn1C)C(C(=O)OCc2ccccc2)CC)Cc3ccccc3     4.000
*92622-09-8 O=C(OCC(Cc1cncn1C)C(C(=O)OCc2ccccc2)CC)c3cccc(c3)Cl     5.080
+92627-83-3 O=C(OCC(Cc1cncn1C)C(C(=O)OCc2ccccc2)CC)c3cnccc3     3.050
*92712-47-5 n1nc(n[nH]1)CCCCCCC     2.010
-92817-12-4 FC3CC2C4CCc1cc(O)ccc1C4(CCC2(C)C3(O)(C#C))     3.300
-92854-81-4 O=C(Oc1ccc(cc1)N(C(=O)C(Cl)Cl)C)c2ccccc2     2.560
-92897-88-6 N=1OC3COC(OCC3(C=1c2ccccc2))c4ccccc4     2.880
-92901-23-0 O=C1C=CC4(C(=C1)CCC3C5CC(C)C(O)(C(=O)COC2OC(CO)C(O)C(O)C2(O))C5(C)(CC(O)C34(F)))(C)     0.490
+92901-25-2 O=C4C=C3CCC2C5CCC(O)(C(=O)COC1OC(CO)C(O)C(O)C1(O))C5(C)(CC(O)C2C3(C)CC4)     0.150
+92901-27-4 O=C1C=CC5(C(=C1)CCC4C6CCC(O)(C(=O)COC3OC(CO)C(OC2OC(CO)C(O)C(O)C2(O))C(O)C3(O))C6(C)(CC(O)C45))(C)    -0.560
*92936-20-4 O(C)C(c1ccccc1)C(NC)C     1.960
+93276-61-0 O=S(c3ccc(c1nc2NCCCn2(c1))c(OC)c3)C     0.630
#93371-36-9 O=C(O)C(c1ccc(cc1)c2ccccc2)C(O)C     2.780
#93371-38-1 O=C(O)C(c1ccc(cc1)c2ccccc2)C(O)CCC     3.750
#93371-46-1 O=C(O)C(c1ccc(cc1)c2ccccc2)C(O)c3ccc(OC)cc3     3.590
+93371-50-7 O=C(O)C(c1ccc(cc1)c2ccccc2)C(O)c3ccccc3(F)     3.770
+93371-51-8 O=C(O)C(c1ccc(cc1)c2ccccc2)C(O)c3cccc(F)c3     3.310
*93371-55-2 O=C(O)C(c1ccc(cc1)c2ccccc2)C(O)(C)C     3.250
#93371-56-3 O=C(O)C(c1ccc(cc1)c2ccccc2)C(O)C(C)C     3.840
+93414-39-2 O=Cc2ccc(OCCOC(=O)C=Cc1ccccc1(OC))c(OC)c2     3.650
*93414-41-6 O=Cc2ccc(OCCOC(=O)c1ccccc1Cl)c(OC)c2     3.210
#93414-42-7 O=Cc2ccc(OCCOC(=O)c1cccc(c1)Cl)c(OC)c2     3.670
*93414-43-8 O=Cc2ccc(OCCOC(=O)c1ccc(cc1)Cl)c(OC)c2     3.710
+93414-45-0 O=C(OCCOc1ccc(C=NO)cc1(OC))c2ccc(cc2)Cl     3.920
-93414-47-2 O=C(OCCOc1ccc(C=NO)cc1(OC))c2cccc(c2)Cl     3.940
*93414-50-7 ON=Cc1ccc(OCCO)c(OC)c1     0.820
+93414-55-2 O=C(OCCOc1ccc(C=NOCC(=O)OCC)cc1(OC))c2cc(OC)c(OC)c(OC)c2     3.260
#93414-58-5 O=C(NCC1CN(CC=C)CC1)c2cc3[nH]nnc3(cc2(OC))     0.950
*93414-59-6 O=C(NCCN(CC)CC)c1cc(F)c(N)cc1(OC)     2.280
-93414-60-9 O=C(NCCN(CC)CC)c1cc(c(N)cc1(OC))I     3.090
*93414-62-1 O=C(NCC1CN(CC)CC1)c2cc(ccc2(OC))S(=O)(=O)N     0.640
-93414-63-2 O=C(NCC1CN(CC)CC1)c2cc(ccc2(OC))S(=O)(=O)CC     1.310
*93414-64-3 O=C(NCC1CN(CC)CC1)c2cc(c(N)cc2(OC))S(=O)(=O)N     0.660
#93414-65-4 O=C(NCCN(CC)CC)c1cc(c(N)cc1(OC))S(=O)(=O)CC     1.700
+93450-05-6 O=C(OCCN1CCCCC1)Nc2ccccc2COCCCCC     4.420
*93450-23-8 O=C(OCCN1CCCCC1)Nc2cccc(c2)COCCCC     3.730
-93450-24-9 O=C(OCCN1CCCCC1)Nc2cccc(c2)COCCCCC     4.200
-93450-34-1 O=C(OCCN1CCCCC1)Nc2ccccc2COCCCC     3.940
-93476-51-8 O=C2N(c1cccc(c1)C)C(=O)CC2     0.570
-93484-23-2 N=C(N)NN=C(C)CCCCCC     2.080
-93677-64-6 O=C(OCC(C)C)N(CC)CC     2.820
#94011-82-2 N#Cc2cc(nnc2(NCCN1CCOCC1))c3ccccc3     1.890
+94050-52-9 O=C(NC(=O)c1c(F)cccc1(F))Nc2ccc(cc2)CON=C(c3ccc(cc3)Cl)C4CC4     6.940
-94089-22-2 n1ccnc(c1OC(C)C)C     2.240
*94339-59-0 O(c1ccc(c(c1)Cl)Cl)c2cc(c(c(c2)Cl)Cl)Cl     6.830
*94339-60-3 O(c1cc(c(c(c1)Cl)Cl)Cl)c2ccc(c(c2Cl)Cl)Cl     6.990
*94361-06-5 OC(c1ccc(cc1)Cl)(Cn2ncnc2)C(C)C3CC3     2.900
*94452-21-8 O=C1NC=C(F)C(=O)N1C(=O)CCC     0.670
-94470-73-2 O=C(OC)Nc1nonc1C     0.420
*94497-46-8 O=C(Nc1ccc(c(c1)Cl)Cl)COC     2.770
-94563-11-8 N#Cc1ccc(cc1)NC(=O)OC     1.820
+94593-91-6 O=C(Nc1nc(nc(n1)OC)OC)NS(=O)(=O)c2ccccc2(OCCOC)     2.040
+94641-10-8 O=[N+]([O-])c1ccc2nc(sc2(c1))S(=O)(=O)N     1.360
*94641-11-9 O=S(=O)(N)c2nc1ccc(N)cc1s2     0.520
*94723-89-4 O=C(C=Cc1ccc(cc1)CC)C     3.260
#94779-66-5 O=C1NC(=O)C(C(=O)N1C)(C2=CCCC2)CC=C     1.890
*94789-37-4 N#Cc1nccc(n1)OC     0.860
#94921-29-6 Oc1cccc2c1CCC3N(CCOC23)CCC     2.220
+95215-85-3 O=C1C=CN(C(=C1(O))C)CCCCO    -0.740
+95261-40-8 O=C(OCC(C)C)Nc1ccc(OCC)c(OCC)c1     3.360
+95261-60-2 O=C(OCCOC)Nc1ccc(OCC)c(OCC)c1     2.270
#95261-65-7 O=C(OCc1ccccc1)Nc2ccc(OCC)c(OCC)c2     3.290
#95266-40-3 O=C(OCC)C1CC(=O)C(C(=O)C1)=C(O)C2CC2     1.600
+95333-49-6 Fc1cc(ccc1(O))CN2C=CNC2=S     1.120
-95333-60-1 Fc1cc(cc(F)c1(O))CN2C=CNC2=S     1.080
+95333-64-5 Oc1ccc(cc1)CN2C=CNC2=S     1.020
-95333-80-5 Fc1ccccc1CN2C=CNC2=S     1.770
*95384-52-4 O=C(Nc1cccc(c1)I)Cc2ccccc2     3.910
+95384-53-5 O=C(Nc1cccc(c1)NC)Cc2ccccc2     2.310
+95384-54-6 O=C(Nc1cccc(c1)NCC)Cc2ccccc2     2.590
#95384-55-7 O=C(Oc1cccc(c1)NC(=O)Cc2ccccc2)C     2.370
#95384-56-8 O=C(Nc1cccc(OS(=O)(=O)C)c1)Cc2ccccc2     2.320
+95384-57-9 O=C(Nc1ccc(O)cc1)Cc2ccccc2     1.820
*95384-58-0 O=C(Nc1ccccc1(O))Cc2ccccc2     2.400
-95384-59-1 O=C(Nc1ccccc1(N))Cc2ccccc2     1.450
*95384-60-4 O=C(Nc1ccccc1(OC))Cc2ccccc2     2.680
*95440-71-4 O=C1C=CC4(C(=C1)CCC3C4(C(=O)CC2(C)(C3(CCC2(OC(=O)C)(C(=O)CO)))))(C)     2.430
-95457-68-4 O=[N+]([O-])c1oc(cc1)C=CS(=O)(=O)c2ccccc2     1.880
#95465-99-9 O=P(OCC)(SC(C)CC)SC(C)CC     3.900
*95549-92-1 O=C(N3CCN(c1nc(N)c2cc(OC)c(OC)cc2(n1))CC3)C(OC)C     1.140
+95579-17-2 n1oc2c(c1OC)CNCC2    -0.040
+95579-22-9 n1oc2c(c1OC)CN(C)CC2     0.400
#95599-36-3 O=S(=O)(N)c2nc1ccc(OCCO)cc1s2     0.590
#95635-46-4 O=C(Nc1cc(c(cc1(F))Br)[N+](=O)[O-])C     2.110
#95715-61-0 O=C(N(CC)CC)CC1CCCCC1     3.120
-95796-50-2 O=C1C=CC3(C(=C1)CCC2C4CC(C)C(OC(=O)CC)(C(=O)CCl)C4(C)(CC(O)C23))(C)     3.340
-95796-51-3 O=C1C=CC4(C(=C1)CCC3C4(C(=O)CC2(C)(C3(CC(C)C2(OC(=O)CC)(C(=O)CCl)))))(C)     3.300
*95853-68-2 FC(F)(F)C(C)CCO     1.370
+96000-43-0 O=C(OCc2c1C(=O)C(OC)=CC(=O)c1n3c2C(OC(=O)C)CC3)NC     1.190
-96000-44-1 O=C(OCc2c1C(=O)C(OC)=C(C(=O)c1n3c2C(OC(=O)C)CC3)Cl)NC     2.080
-96000-46-3 O=C(OCc2c1C(=O)C(OC)=C(C(=O)c1n3c2C(OC(=O)C)CC3)C)NC     2.390
-96000-47-4 O=C(OCc2c1C(=O)C(=CC(=O)c1n3c2C(OC(=O)C)CC3)N4CCCC4)NC     1.400
+96000-48-5 O=C(OCc2c1C(=O)C(N)=C(C(=O)c1n3c2C(OC(=O)C)CC3)Br)NC     1.150
*96027-93-9 O=C(OCCNC(=O)C(F)(F)F)c1ccccc1     2.250
#96107-02-7 O=C(C=Cc1ccc(OC)cc1)C(F)(F)F     3.330
+96237-91-1 O=C(N)c1c(cccc1Br)Br     1.000
#96258-78-5 O=[N+]([O-])c1ncn(c1I)CC(O)COC     0.410
#96258-79-6 O=[N+]([O-])c1c(ncn1CC(O)COC)I     0.890
*96258-80-9 O=C(OCC)Cn1cnc(c1I)[N+](=O)[O-]     0.570
#96258-81-0 O=C(OCC)Cn1cnc(c1[N+](=O)[O-])I     0.930
#96258-83-2 O=C(NCc1cnccc1)Cc2nc(c([nH]2)[N+](=O)[O-])I     0.880
-96327-32-1 O=C(c1cccc(c1)C)c2ccc3n2CCC3(C(=O)O)     3.230
-96327-34-3 O=CC1=CC=C3N(c2cc(ccc12)Br)CCC3(C(=O)O)     3.600
+96327-38-7 O=C(O)C3c2ccc(C(=O)c1ccc(OC(C)C)cc1)n2CC3     3.380
+96327-39-8 O=C(O)C3c2ccc(C(=O)c1ccc(OCC=C)cc1)n2CC3     3.480
#96327-51-4 O=C(O)C3c2ccc(C(=O)c1cccc(c1)C(F)(F)F)n2CC3     3.690
#96327-52-5 O=C(O)C3c2ccc(C(=O)c1ccc(cc1)C(F)(F)F)n2CC3     3.710
#96327-56-9 O=C(O)C3c2ccc(C(=O)c1c(F)cccc1(F))n2CC3     2.470
#96327-57-0 O=C(O)C3c2ccc(C(=O)c1ccc(F)cc1(F))n2CC3     2.590
#96327-58-1 O=C(c1ccc(cc1Cl)Cl)c2ccc3n2CCC3(C(=O)O)     3.560
*96327-60-5 O=C(O)C3c2ccc(C(=O)c1c(F)c(F)c(F)c(F)c1(F))n2CC3     3.240
+96327-61-6 O=C(c1ccc(cc1)c2ccccc2)c3ccc4n3CCC4(C(=O)O)     4.270
+96327-63-8 O=C(O)C3c2ccc(C(=O)C1CCC1)n2CC3     2.410
#96327-65-0 O=C(O)C3c2ccc(C(=O)Cc1ccccc1)n2CC3     2.520
+96337-67-6 N#Cc1cccc(c1)NC(=O)N(OC)C     1.330
+96358-98-4 O=C(OCC(=C)C)C1C(C=C(C)C)C1(C)(C)     4.890
+96382-70-6 N#CC(C#N)=NNc1cccc(O)c1     2.280
+96445-34-0 O=C2c1[nH]c(nc1N(C(=O)N2CCC)CCC)c3ccccc3(N)     3.540
-96448-66-7 O=C(OCOC(=O)C(C)(C)C)C4=C(CSc1nnnn1C)CSC3N4(C(=O)C3(NC(=O)Cc2nc(N)sc2))     1.360
-96452-92-5 O=C(OCOC(=O)C(C)(C)C)C4=C(CSc1nncs1)CSC3N4(C(=O)C3(NC(=O)Cn2nnnc2))     1.450
#96474-17-8 O=S(=O)(N)c2nc1c(cc(cc1s2)Cl)Cl     2.600
-96474-18-9 O=S(=O)(N)c3nc2ccc(OCc1ccccc1)cc2s3     3.180
#96474-19-0 O=C(Nc1ccc2nc(sc2(c1))S(=O)(=O)N)C     0.860
+96489-71-3 O=C1C(=C(C=NN1C(C)(C)C)SCc2ccc(cc2)C(C)(C)C)Cl     6.370
+96491-05-3 O=C(N(c1c(cccc1C)C)Cc2c(OC)ccs2)CCl     3.530
-96662-66-7 O=C(NC1CC(NC(C)(C)C1)(C)C)NP(=O)(N2CC2)N3CC3    -0.800
#96841-03-1 N#CC(=Cc1oc(cc1)Cl)C(=O)OC     2.400
-96850-25-8 Oc1ccccc1CCCCCCCCCCCCC     8.610
*96860-23-0 n1ccccc1C(=NNC(NNC(N(C)C)=S)=S)C     1.250
+96914-10-2 O=C(OCC)CC(CO)C(c1cncn1C)CC     0.730
-96914-11-3 O=C(OCCCCCC)C(CC)C(CO)Cc1cncn1C     2.710
-97055-06-6 O=C(Nc1c(cccc1CC)C)C     1.410
#97141-29-2 O=C(Nc1cc(ccc1S(=O)(=O)N)C)C(C)C     1.450
#97141-30-5 O=C(Nc1cc(ccc1S(=O)(=O)N)C(F)(F)F)C(C)C     2.450
-97141-31-6 O=C(Nc1cc(OC)ccc1S(=O)(=O)N)C(C)C     1.370
*97141-32-7 O=C(Nc1cc(ccc1S(=O)(=O)N)C)C(CC)CC     2.130
#97141-33-8 O=C(Nc1cc(ccc1S(=O)(=O)N)C(F)(F)F)C(CC)CC     3.060
+97141-34-9 O=C(Nc1cc(OC)ccc1S(=O)(=O)N)C(CC)CC     2.010
#97141-35-0 O=C(Nc1cc(ccc1S(=O)(=O)N)Cl)C(CC)CC     2.550
#97183-44-3 N(NC(=Nc1ccccc1)N)=C(c2ccccc2)C     2.180
*97183-45-4 N(NC(=Nc1ccccc1)N)=C(CCC)CCC     2.330
#97183-47-6 N(NC(=Nc1ccccc1)N)=C(C)CCCC     2.050
*97183-49-8 N=C(N)NN=C(c1ccccc1)c2cccs2     1.960
-97183-51-2 N=C(N)NN=C(CCC)CCC     1.730
#97383-42-1 O=C(OC)C1(CC1)S(=O)(=O)c2ccccc2     1.430
+97454-00-7 O=C(NCC=C)CN(C(=O)C(Cl)Cl)CC=C     1.000
+97461-38-6 O=C(OC(C)CC)C=Cc1oc(cc1)[N+](=O)[O-]     3.090
-97461-39-7 O=C(OC(C)(C)C)C=Cc1oc(cc1)[N+](=O)[O-]     3.060
#97461-40-0 O=C(C=Cc1oc(cc1)[N+](=O)[O-])NC(C)CC     2.280
#97461-41-1 O=C(C=Cc1oc(cc1)[N+](=O)[O-])NCC(C)(C)C     2.610
+97713-49-0 O=C(O)c2ccc(cc2(Nc1cccc(c1)Br))Cl     5.160
+97871-45-9 O=C(C=C(c1ccccc1)Br)NC(C)CC     3.110
*97871-47-1 O=C(C=C(c1ccccc1)Cl)NC(C)CC     3.520
+97871-48-2 O=C(NC(C)CC)C(=Cc1ccccc1)Cl     2.750
*97871-49-3 O=C(NC(C)CC)C(F)=Cc1ccccc1     3.100
*97871-50-6 O=C(C=Cc1ccccc1)NC(C)CC     2.850
-97871-51-7 O=C(NC(C)CC)C(=Cc1ccccc1)C     2.880
-97871-52-8 O=C(C=C(c1ccccc1)SC)NC(C)CC     3.030
#97871-53-9 O=C(NC(C)CC)C(OC)=Cc1ccccc1     2.860
+97871-54-0 O=C(NC(C)CC)C(=Cc1ccccc1)NC(=O)C     1.760
*97871-55-1 O=C(NC(C)CC)C(OCC)=Cc1ccccc1     3.200
-97871-56-2 O=C(NC(C)CC)C(=Cc1ccccc1)SCC     3.400
*97871-57-3 O=C(NC(C)CC)C(=Cc1ccccc1)CCCC     4.070
+97871-59-5 O=C(NC(C)CC)C(=Cc1ccccc1)Sc2ccccc2     4.360
-97871-60-8 O=C(NC(=Cc1ccccc1)C(=O)NC(C)CC)c2ccccc2     2.470
*97871-63-1 O=C(C=C(c1ccc(cc1)Cl)CC)NC(C)CC     4.380
#97871-64-2 O=C(C=C(c1ccc(cc1)Cl)CCC)NC(C)CC     4.870
-97871-65-3 O=C(C=C(c1ccc(cc1)Cl)C(C)C)NC(C)CC     4.030
-97871-66-4 O=C(C=C(c1ccccc1)c2ccc(cc2)Cl)NC(C)CC     4.460
-97871-67-5 O=C(C=C(c1ccc(cc1)Cl)Cl)NC(C)CC     3.610
+97871-68-6 O=C(C=C(c1ccc(cc1)Cl)Br)NC(C)CC     3.900
*97871-69-7 O=C(C=C(N)c1ccc(cc1)Cl)NC(C)CC     2.940
#97874-69-6 N#CC(C(=O)OCCOCC)=C(NCc1ccc(cc1)[N+](=O)[O-])CC     2.640
*97886-45-8 O=C(c1c(nc(c(C(=O)SC)c1CC(C)C)C(F)(F)F)C(F)F)SC     4.750
+98006-91-8 N#Cc1ncc(nc1)C     0.260
-98079-47-1 O=C(O)C1=CN(c2cc(c(F)cc2(C1(=O)))N3CCNC(C)C3)CC     0.340
-98079-51-7 O=C(O)C1=CN(c2c(F)c(c(F)cc2(C1(=O)))N3CCNC(C)C3)CC    -0.300
-98087-97-9 n1ccc(cc1NCCCc2ccccc2)c3nc(n[nH]3)N     3.050
+98106-17-3 O=C(O)C2=CN(c1ccc(F)cc1)c3cc(c(F)cc3(C2(=O)))N4CCN(C)CC4     0.890
-98134-74-8 n1ncc(OCC)cc1     0.200
#98154-93-9 O=C(OC(C)Cc1ccccc1)N(C)C     2.600
*98154-94-0 O=C(OCCc2c[nH]c1ccccc12)N(C)C     2.540
+98154-95-1 O=C(OCCc2c[nH]c1ccccc12)N(CC)CC     3.300
-98154-96-2 O=C(OCCCc1cnccc1)N     0.460
*98154-97-3 O=C(OCCCc1cnccc1)N(C)C     1.440
#98154-98-4 O=C(OCCCc1ncccc1)N(CC)CC     2.360
-98154-99-5 O=C(OCC(CC)CC)N(C)C     2.870
-98155-00-1 O=C(OCC(CC)CC)N(CC)CC     3.600
#98183-16-5 O=C(OCCc1ccccc1)N(C)C     2.400
#98183-17-6 O=C(OCCc1ccccc1)N(CC)CC     3.200
#98204-04-7 O=C(OCn2ncc1C(=O)NC=Nc12)C(N)c3ccccc3    -0.150
#98204-05-8 O=C(OCn2ncc1C(=O)NC=Nc12)C(N)Cc3ccccc3     0.400
#98204-06-9 O=C(OCn2ncc1C(=O)NC=Nc12)C(N)CC(C)C     0.190
+98204-09-2 O=C(OCn2ncc1C(=O)NC=Nc12)CN(CCC)CCC     1.270
*98204-10-5 O=C2NC=Nc1c2(cnn1COC(=O)C(N(CC)CC)C)     0.720
+98270-76-9 N=3c1ccccc1N(c2ccc(cc2)Cl)C4=CC(=NCCCN(CC)CC)C(=CC=34)Nc5ccc(cc5)Cl     8.050
-98319-26-7 O=C1C=CC4(C)(C(N1)CCC2C4(CCC3(C)(C(C(=O)NC(C)(C)C)CCC23)))     3.030
*98369-49-4 O=C(OCc1ccccc1)c2ccccc2SC3NC(=O)C3     2.620
+98378-56-4 O=C(NCCCCCC)c1ccc(O)c(O)c1     2.710
*98417-00-6 O=C(c1c(no[n+]1([O-]))C)C     0.980
#98417-01-7 O=C(c1no[n+]([O-])c1C)C     0.800
#98486-60-3 O=C(N(CCC)C(C)C)C     1.480
#98547-26-3 O=C(NCC)c1cccs1     1.180
*98730-04-2 O=C(N1c2ccccc2(OCC1C))C(Cl)Cl     2.700
+98736-45-9 O=NN(C)Cc1cccc(OC)c1     1.600
#98736-46-0 O=NN(C)Cc1cccc(c1)Cl     1.460
*98736-47-1 O=NN(C)Cc1cccc(c1)Br     1.650
*98736-48-2 O=NN(C)Cc1cccc(c1)C(F)(F)F     1.990
#98736-50-6 O=NN(C)Cc1ccc(cc1)Br     1.570
+98736-51-7 O=NN(C)Cc1ccc(cc1)C(=O)OC     1.210
#98736-52-8 O=NN(C)Cc1cccc(c1)[N+](=O)[O-]     1.170
+98827-15-7 O=C2NC=Nc1nn(cc12)COC(=O)C(C)(C)C     0.790
-98827-16-8 O=C(OCn2ncc1C(=O)N(C=Nc12)COC(=O)C(C)(C)C)C(C)(C)C     2.500
-98827-19-1 O=C(OCn2ncc1C(=O)N(C=Nc12)COC(=O)CCC)CCC     1.820
+98827-21-5 O=C(OCn2ncc1C(=O)NC=Nc12)CCC     0.600
#98827-22-6 O=C(OCn1nc2N=CNC(=O)c2(c1))CCC     0.330
-98846-65-2 O=C(OCn2ncc1C(=O)NC=Nc12)c3ccccc3     1.500
-98846-66-3 O=C(OCn2ncc1C(=O)NC=Nc12)c3cnccc3     0.270
#98886-44-3 O=C1N(CCS1)P(=O)(OCC)SC(C)CC     1.680
-99027-00-6 O=C(N)C(NC(=O)C(NC(=O)C)Cc1ccc(O)cc1)C(C)C    -0.200
-99035-19-5 O=C1N=C(NC1)NCCSCc2[nH]cnc2C    -0.500
+99035-20-8 O=C2C=CNC(NCCSCc1[nH]cnc1C)=C2[N+](=O)[O-]    -0.200
+99035-21-9 O=C2C(=O)C(NCCSCc1[nH]cnc1C)=C2(NC)    -0.080
#99069-47-3 O=C(N)CC(n2nnc1ccccc12)C     0.750
+99081-87-5 [O-][N+](=Cc1c(cccc1Cl)Cl)c2ccccc2     2.160
+99081-88-6 [O-][N+](=Cc1ccc(cc1)C(C)C)c2ccccc2     3.370
-99167-62-1 O=C1NC(NC(=O)C1(CCC)CCC)=S     2.660
+99167-69-8 O=C1NC(=O)C(C(=O)N1)(C(C)C)C(C)C     1.560
+99310-47-1 O=C(Nc1ccc(c(c1Cl)Cl)Cl)C     2.880
*99414-56-9 O=C(O)CC(C)CC(=O)c1ccc(OC)c(c1)Cl     2.600
*99481-58-0 O=C(c1ccc(cc1)Br)C(=NO)SCCC     3.380
+99607-70-2 O=C(OC(C)CCCCC)COc1ccc(c2cccnc12)Cl     5.030
-99726-76-8 O=C(O)C1=CN(c2c(F)c(c(F)cc2(C1(=O)))N3CCNCC3)CC    -0.570
+99764-47-3 ON=Cc1nc(no1)C(C)(C)C     2.150
-99854-42-9 O=C(Oc1ccc(cc1)N(C(=O)C(Cl)Cl)C)C     1.560
-99877-03-9 O=C(OCC(O)C)C(N)Cc1ccc(O)c(O)c1    -0.490
-99877-04-0 O=C(OC(C)COC)C(N)Cc1ccc(O)c(O)c1     0.080
*99877-05-1 O=C(OC1CCCCC1)C(N)Cc2ccc(O)c(O)c2     1.790
-99877-06-2 O=C(OCC1OCCCC1)C(N)Cc2ccc(O)c(O)c2     0.470
-99877-08-4 O=C(OCCc1ccccc1)C(N)Cc2ccc(O)c(O)c2     1.760
+99877-09-5 O=C(OCCc1ccc(cc1)Cl)C(N)Cc2ccc(O)c(O)c2     2.330
*99877-10-8 O=C(OCCc1ccc(OC)cc1)C(N)Cc2ccc(O)c(O)c2     1.690
*99877-11-9 O=C(OCCOc1ccccc1)C(N)Cc2ccc(O)c(O)c2     1.510
*100134-47-2 O=C(NCCC)c1cc2ccccc2([nH]1)     2.800
*100199-27-7 OC3(c1ccc(cc1)Cl)(CCCCCC3(n2ncnc2))     3.280
#100199-35-7 OC3(c1ccccc1Cl)(CCCCC3(n2ncnc2))     2.680
#100199-38-0 OC3(c1cc(ccc1Cl)Cl)(CCCCC3(n2ncnc2))     3.240
+100400-78-0 O=C1N(C(=O)CCCCCC)CCC1     3.040
+100515-03-5 n1cc(c(nc1N)N)Cc2cc(OCC)cc(OCC)c2     2.520
#100640-32-2 O=C(NCCN2CCN(c1ccccc1(OC))CC2)C3CCCCC3     2.800
*100668-10-8 O=C(C=Cc1ccc(O)c(O)c1)NCc2ccccc2     2.480
-100668-11-9 O=C(C=Cc1ccc(O)c(O)c1)NCCCCCC     3.370
+100668-21-1 Oc1ccc(C=CCCCC)cc1(O)     3.820
#100754-93-6 O=C(O)Cc2ccccc2(Nc1c(F)cccc1Cl)     3.800
+100853-65-4 O=P(NN=Cc1ccc(cc1)Cl)(N2CC2)N3CC3     0.130
*100853-66-5 O=P(NN=Cc1ccccc1)(N2CC2)N3CC3     0.480
#100853-67-6 O=P(NN=Cc1ccc(OC)cc1)(N2CC2)N3CC3     0.420
#100853-68-7 O=[N+]([O-])c3ccc(C=NNP(=O)(N1CC1)N2CC2)cc3     0.450
+100853-69-8 O=P(N(N=Cc1ccccc1)C)(N2CC2)N3CC3     0.510
+100853-70-1 O=P(N(N=Cc1ccc(F)cc1)C)(N2CC2)N3CC3     0.480
-100853-71-2 O=P(N(N=Cc1ccc(cc1)Br)C)(N2CC2)N3CC3     0.310
#100853-72-3 O=P(N(N=Cc1ccc(OC)cc1)C)(N2CC2)N3CC3     0.470
*100853-73-4 O=[N+]([O-])c3ccc(C=NN(C)P(=O)(N1CC1)N2CC2)cc3     0.510
-100853-74-5 O=P(N(N=Cc1ccccc1)c2ccccc2)(N3CC3)N4CC4     0.560
+100853-75-6 O=P(N(N=Cc1ccc(F)cc1)c2ccccc2)(N3CC3)N4CC4     0.560
-100853-76-7 O=P(N(N=Cc1ccc(OC)cc1)c2ccccc2)(N3CC3)N4CC4     0.570
-100853-77-8 O=[N+]([O-])c4ccc(C=NN(c1ccccc1)P(=O)(N2CC2)N3CC3)cc4     0.570
+100853-78-9 O=[N+]([O-])c1ccc(cc1)N(N=Cc2ccccc2)P(=O)(N3CC3)N4CC4     0.570
*100853-79-0 O=P(NN=C(C)C)(N1CC1)N2CC2     0.450
*100853-80-3 O=P(N(N=C(C)C)C)(N1CC1)N2CC2     0.510
-100853-81-4 O=P(N(N=C(C)C)c1ccccc1)(N2CC2)N3CC3     0.570
-100853-82-5 O=P(N(N=Cc1ccc(cc1)Cl)c2ccccc2)(N3CC3)N4CC4     0.350
#100853-83-6 O=P(NN=Cc1ccc(F)cc1)(N2CC2)N3CC3     0.450
-100866-99-7 O=C(c1ccc(cc1)S(=O)(=O)c2ccc(N)cc2)C     1.670
+101048-47-9 N#Cc1ccc(C=CC(=O)C(F)(F)F)cc1     2.420
+101048-56-0 N#Cc1cccc(C=CC(=O)C(F)(F)F)c1     2.450
+101054-93-7 FC(F)(F)CC(O)C     0.710
#101063-92-7 O=C(O)CCC1=NS(=O)(=O)c2ccc(cc2(N1))Cl     0.720
*101063-93-8 O=C(O)CCC1=NS(=O)(=O)c2cc(cc(c2(N1))Cl)Cl     1.040
*101063-94-9 O=C(O)CCC1=NS(=O)(=O)c2cc(c(cc2(N1))Cl)Cl     1.500
#101063-95-0 O=C(O)CCC1=NS(=O)(=O)c2cc(cc(c2(N1))Br)Br     1.350
*101063-96-1 O=C(O)CCC1=NS(=O)(=O)c2ccc(cc2(N1))C     0.160
#101063-97-2 O=C(O)CCC1=NS(=O)(=O)c2ccc(OC)cc2(N1)     0.180
*101063-98-3 O=C(O)CCC1=NS(=O)(=O)c2ccc(cc2(N1))C(F)(F)F     1.300
*101063-99-4 O=C(O)CCCC1=NS(=O)(=O)c2ccc(cc2(N1))Cl     0.830
#101064-00-0 O=C(O)CCCC1=NS(=O)(=O)c2cc(ccc2(N1))Cl     0.830
+101064-01-1 O=C(O)CCCC1=NS(=O)(=O)c2cc(cc(c2(N1))Cl)Cl     1.220
#101064-02-2 O=C(O)CCCC1=NS(=O)(=O)c2cc(c(cc2(N1))Cl)Cl     1.800
#101064-03-3 O=C(O)CCCC1=NS(=O)(=O)c2cc(ccc2(N1))Br     1.020
*101064-04-4 O=C(O)CCCC1=NS(=O)(=O)c2cc(cc(c2(N1))Br)Br     1.510
#101064-05-5 O=C(O)CCCC1=NS(=O)(=O)c2ccc(cc2(N1))C     0.330
*101064-06-6 O=C(O)CCCC1=NS(=O)(=O)c2ccc(OC)cc2(N1)     0.120
#101064-07-7 O=C(O)CCCC1=NS(=O)(=O)c2ccc(cc2(N1))C(F)(F)F     1.240
+101080-58-4 O=C(N)c1c(cccc1Cl)C     0.890
*101126-53-8 O=C2CCCCC2(Oc1cc(c(OCCN(C)C)cc1C)C(C)C)     3.630
#101126-54-9 O=C2c3ccccc3(C(=O)C(CNCCOc1cc(c(O)cc1C(C)C)C)C2)     4.250
*101126-55-0 O=C(Oc1ccc(OCCN(C)C)cc1C)C     1.640
*101250-97-9 O=[N+]([O-])N=C(NC)NC    -0.700
*101347-40-4 O=P(OCCOCCOCC)(N1CC1)N2CC2     0.100
+101347-42-6 O(CC)CCOCCOP(N1CC1)(N2CC2)=S     0.380
-101398-30-5 N#CC(C#N)=NNc1ccccc1Br     3.110
+101398-31-6 N#CC(C#N)=NNc1ccccc1C(F)(F)F     4.200
-101398-33-8 N#CC(C#N)=NNc1cc(ccc1C)C     3.080
-101421-55-0 O=C(C=C)NCCCN(CCO)CCO    -0.600
-101533-57-7 N#Cc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2     1.630
+101533-58-8 O=C(c1ccc(cc1)S(=O)(=O)c2ccc(N)cc2)N(CC)CC     1.440
+101626-70-4 n1c(N)sc2c1CCN(CC=C)CC2     1.480
+101705-35-5 O=C(O)CCCCOc1cccc2ccccc12     4.000
+101705-36-6 O=C(O)CCCCCOc1cccc2ccccc12     4.500
-101708-63-8 O=C1NC(CC1)C2CCCN(=O)C2    -1.010
-101820-62-6 O=C(N)c1ccccc1(NCC(O)CO)    -0.800
#101820-63-7 O=C(N)c1ccccc1(NCC(O)C)     0.620
#101820-64-8 O=C(N)c1ccccc1(NCCOCCCC)     2.270
#101820-65-9 O=C(N)c1cc(ccc1(NCCOCCCC))Cl     2.990
*101820-66-0 O=C(N)c2ccccc2(NCCOc1ccccc1C)     2.940
*101820-68-2 O=C(N)c1cc(ccc1(NCCO))Cl     1.260
*101870-22-8 n1ccccc1OCCC     2.380
#101881-19-0 O=C(OC)C1CC(=O)N(CCCCCCCCCCCC)C1     4.000
*101903-30-4 O=C(OCCCC=C)C(N(C(=O)n1cncc1)Cc2occc2)CC     3.000
+102089-65-6 O=C(Nc1c(cccc1C)C)CCCN     0.710
+102089-66-7 O=C(Nc1c(cccc1C)C)CCCCN     1.020
+102089-67-8 O=C(Nc1c(cccc1C)C)CCCCCN     1.290
+102089-68-9 O=C(Nc1c(cccc1C)C)CCC(N)C     1.080
-102089-69-0 O=C(Nc1c(cccc1C)C)CCCCCN(CC)CC     2.950
-102151-07-5 OC(COc1ccc(cc1)c2nc(c[nH]2)c3cccs3)CNCCC     2.840
+102151-09-7 OC(COc1ccc(cc1)c2nc(c[nH]2)c3cccs3)CNCCOCC     2.250
-102151-10-0 OC(COc1ccc(cc1)c2nc(c[nH]2)c3cccs3)CNCCc4ccncc4     2.250
+102151-13-3 O=C(NCCNCC(O)COc1ccc(cc1)c2nc(c[nH]2)C)NCCCC     1.240
+102151-23-5 OC(COc1ccc(cc1)COCc2ncc[nH]2)CNCCc3ccc(OC)c(OC)c3     1.290
+102152-14-7 OC(COc1ccc(cc1(OC))c2nc(c[nH]2)C)CNCCc3ccc(OC)c(OC)c3     1.890
+102152-21-6 O=C(c1[nH]c(nc1C)c3ccc(OCC(O)CNCCc2ccc(OC)c(OC)c2)cc3)C     2.140
-102152-24-9 OC(COc1ccc(cc1)c2nc(c[nH]2)CCOC)CNCCc3ccc(OC)c(OC)c3     2.060
+102152-27-2 OC(COc1ccc(cc1)c2nc(c[nH]2)Cl)CNCCc3ccc(OC)c(OC)c3     2.400
#102152-28-3 O=C(OCC)c1nc([nH]c1)c3ccc(OCC(O)CNCCc2ccc(OC)c(OC)c2)cc3     2.300
+102262-55-5 N=C5C=C3C(=Nc1ccccc1N3(c2ccc(cc2)Cl))C=C5(Nc4ccc(cc4)Cl)     6.470
*102273-19-8 O=C(OCOc2ccccc2(C(=O)NCN1CCOCC1))C     0.270
#102273-20-1 O=C(OCOc2ccccc2(C(=O)NCN1CCOCC1))CCC     1.340
#102273-21-2 O=C(OCOc2ccccc2(C(=O)NCN1CCOCC1))C(C)(C)C     1.810
#102273-25-6 O=C(OCOc1ccccc1(C(=O)N))C     0.520
-102281-28-7 OC(COc1ccc(cc1)c2nc(c[nH]2)COC)CNCCc3ccc(OC)c(OC)c3     1.710
*102361-46-6 O=S(c3ccc(c1nc2n(c1)CCNC2(OC))c(OC)c3)C     1.490
*102361-56-8 O=C(N)c3ccc(c1nc2NCCCn2(c1))c(OC)c3     0.700
-102362-14-1 O=S(c3ccc(c1nc2n(c1)CCNC2)c(OC)c3)C     1.110
*102408-26-4 n1cccc3c1ccc2c3(nc(NC)n2C)     1.820
#102408-27-5 n1cccc3c1ccc2c3(nc(n2C)N(C)C)     2.280
*102417-86-7 c1ccc(c(c1)C2=CCN(C)CC2)C     3.100
*102587-48-4 O=C(Nc1cccc(c1)Cc2ccccc2)N(C)C     2.830
#102587-49-5 O=C(Nc1cccc(c1)CCc2ccccc2)N(C)C     3.210
+102587-50-8 n1c(nc(nc1NC2CCC2)Cl)NCC     2.770
-102587-54-2 n1c(nc(nc1NC(C)CCCCC)Cl)NCC     4.740
-102626-89-1 O=C(Nc1nonc1C)NC     0.300
+102632-22-4 O=C(Oc1c(OC)c(OC)c(OC(=O)C)c2cc(c(cc12)C)C)C     3.140
#103066-37-1 O=C2N(C(=O)C3C1C=CC(C1)C23)CCCCN5CCN(c4ncccn4)CC5     1.360
#103188-47-2 O=C(C=Cc1ccc(O)c(O)c1)NCCc2ccccc2     2.720
+103360-35-6 n1cc(c(nc1N)N)Cc2cc(ccc2(OC))I     2.700
-103361-09-7 O=C1C4=C(C(=O)N1c3cc2c(OCC(=O)N2CC#C)cc3(F))CCCC4     2.550
*103426-94-4 c2c1c(c(c(cc1Cl)Cl)Cl)c(c(c2Cl)Cl)Cl     7.500
+103426-96-6 c1c2c(cc(c1Cl)Cl)c(c(c(c2Cl)Cl)Cl)Cl     7.700
-103450-89-1 N#CN(COC)C5CC(OC2c1c(O)c3C(=O)c4c(OC)cccc4(C(=O)c3(c(O)c1CC(O)(C(=O)C)C2)))OC(C)C5(O)     2.640
-103499-06-5 ON=Cc1nc(no1)Cc2ccccc2     2.290
+103499-08-7 ON=Cc1noc(n1)c2ccccc2     2.400
*103499-09-8 ON=C(c1nc(no1)C(C)(C)C)SCCN(CC)CC     2.020
#103499-11-2 ON=C(c1nc(no1)c3cccc2ccccc23)SCCN(CC)CC     3.870
+103595-57-9 O=S(=O)(c1cc(OC)c(OC)c(OC)c1)CCN(C)Cc2ccccc2     2.180
+103620-84-4 N#CCN(CC(=O)O)C5CC(OC2c1c(O)c3C(=O)c4c(OC)cccc4(C(=O)c3(c(O)c1CC(O)(C(=O)C)C2)))OC(C)C5(O)     0.030
+103628-46-2 O=S(=O)(NC)Cc1ccc2[nH]cc(c2(c1))CCN(C)C     0.930
#103748-25-0 n1c(N)n(c2ccc(cc12)Cl)C     2.090
*103839-45-8 O=C(OCCCl)N1C=C(F)C(=O)NC1(=O)     0.020
+103890-78-4 O=C(OC(C)(C)C)C=Cc1ccccc1C2C(C(=O)OCC)=C(NC(=C2(C(=O)OCC))C)C     5.200
*103910-47-0 O=C(O)C(O)(c1ccc(cc1)CC(C)C)CC     3.370
#103951-39-9 O=C(OCOc1ccccc1(C(=O)N))CCC     1.660
*103951-40-2 O=C(N)c1ccccc1(OCOC(=O)C(C)(C)C)     2.000
-103970-46-3 O=C(OC)Nc1ccccc1I     2.440
+103981-92-6 O=C(NC1CC(C)(C)N(=O)C(C)(C)C1)NP(=O)(N2CC2(C)C)N3CC3(C)C     0.440
-103981-93-7 O=C(NC1CC(C)(C)N(=O)C1(C)(C))NP(=O)(N2CC2(C)C)N3CC3(C)C     0.450
-103981-94-8 O=C(NC1CC(N(O)C(C)(C)C1)(C)C)NP(=O)(N2CC2(C)C)N3CC3(C)C     0.480
*103981-95-9 O=C(NC1CC(N(O)C1(C)(C))(C)C)NP(=O)(N2CC2)N3CC3    -0.600
-103981-96-0 O=C(NC1CC(N(O)C1(C)(C))(C)C)NP(=O)(N2CC2(C)C)N3CC3(C)C     0.510
+103981-97-1 O=C(NC1CC(NC(C)(C)C1)(C)C)NP(=O)(N2CC2(C)C)N3CC3(C)C     0.550
*103981-98-2 O=C(NC23(CC1CC(CC(C1)C2)C3))NP(=O)(N4CC4(C)C)N5CC5(C)C     1.980
*103981-99-3 O=C(NC1CC(C)(C)N(=O)C1(C)(C))NP(=O)(N2CC2)N3CC3    -0.480
-104076-38-2 n2c1ccccc1sc2NCCCOc3cccc(c3)CN4CCCCC4     5.410
+104151-78-2 O=C(OC)c1c(no[n+]1([O-]))C     0.690
#104151-90-8 O=C(OC)c1no[n+]([O-])c1C     0.560
-104182-04-9 O=C(c1ccc(F)cc1)CCN3CCC(O)(c2ccc(cc2)Cl)CC3     3.240
#104294-16-8 O(c1ccc(cc1Cl)Cl)c2c(cc(cc2Cl)Cl)Cl     6.110
-104383-17-7 Fc4ccc(OCC(O)CN3CCC(N(c2nc1ccccc1s2)C)CC3)cc4     4.610
#104411-79-2 OC(COc1ccccc1)CNCC(O)COc2ccccc2     2.520
-104437-96-9 O=S(=O)(N)c1ccc(s1)SCCO     0.380
#104437-99-2 O=S(=O)(N)c1ccc(s1)SCCCO     0.850
#104438-00-8 O=S(=O)(N)c1ccc(s1)S(=O)(=O)CCO    -0.540
+104438-02-0 O=S(=O)(N)c1ccc(s1)S(=O)(=O)CCCO    -0.360
*104438-04-2 O=C(OCCCS(=O)(=O)c1ccc(s1)S(=O)(=O)N)C     0.170
#104438-05-3 O=C(OCCCS(=O)(=O)c1ccc(s1)S(=O)(=O)N)COC    -0.140
+104608-36-8 O=C1N(CCC1)P(=O)(OCC)Cc2ccc(cc2)c4nc3ccccc3s4     3.000
+104662-93-3 O=C(OC)Nc2nc1cc(ccc1n2(C(=O)OC))C(=O)c3ccccc3     2.470
#104668-67-9 O=C(Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-])C(C)C(F)(F)F     3.710
-104697-84-9 O=C(O[Sn](c1ccccc1)(c2ccccc2)c3ccccc3)COc4ccccc4     2.370
+104732-07-2 O=C2c3c(O)cc(O)cc3(OC(c1cccc(O)c1)C2)     2.610
+104764-52-5 O=C1C=CN(C=C1(O))CCC    -0.170
-104764-53-6 O=C1C=CN(C=C1(O))C(C)C    -0.020
-104764-54-7 O=C1C=CN(C=C1(O))CCCC     0.720
-104795-66-6 O=C(Nc1nnn[nH]1)c3c(OC(C)C)c2cc(OC)ccc2s3     1.780
+104901-18-0 N#CC(C#N)=NNc1c(cccc1C)C     2.800
+104946-50-1 O1c3ccccc3(OCCOCCOCCOCCOCCOCCOc2ccccc2(OCC1))     1.630
-104946-54-5 O1c3ccccc3(OCCOCCOCCOCCOCCOCCOCCOc2ccccc2(OCC1))     1.820
-104946-62-5 O1c2ccccc2(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCC1)    -0.090
-104958-85-2 O=C(NCCO)Cn1nc(nc1)[N+](=O)[O-]    -1.590
*104958-86-3 O=[N+]([O-])c1ncn(n1)CC(O)COC    -0.490
*104958-88-5 O=[N+]([O-])c1ncn(n1)CC(O)COCC    -0.070
-104958-92-1 O=[N+]([O-])c1ncn(n1)CC(O)CN2CC2    -0.720
-104958-94-3 O=[N+]([O-])c1ncn(n1)CC(O)CCl     0.050
-105024-66-6 Fc2ccc(cc2(Oc1ccccc1))CCC[Si](c3ccc(OCC)cc3)(C)C     8.200
+105217-56-9 OC(COCCc1ccccc1)CNC(C)C     1.760
-105217-57-0 OC(COCCOc1ccccc1)CNC(C)C     1.630
+105217-58-1 OC(COCC=Cc1ccccc1)CNC(C)C     2.150
+105412-23-5 FC(F)(F)C(F)(F)C(F)(F)CNC(NC)=S     1.990
+105412-24-6 O=[N+]([O-])c1ccc(OCCCS(=O)C)cc1     0.930
+105412-25-7 O=[N+]([O-])c1ccc(OCCC)cc1S(=O)(=O)C     1.100
#105412-26-8 O=[N+]([O-])c1ccc(OCCCS(=O)(=O)N)cc1     0.970
*105412-27-9 O=C(OCCCCC(=O)N)c1ccccc1     1.390
+105456-57-3 O=S(=O)(c1ccc(N)cc1)c2ccc(cc2Cl)Cl     3.120
#105456-58-4 O=S(=O)(c1ccc(N)cc1)c2ccc(cc2C)C     2.710
*105456-59-5 O=S(=O)(c1ccc(N)cc1)c2ccc(OC)cc2(OC)     1.640
*105456-60-8 O=S(=O)(c1ccc(N)cc1)c2ccc(O)cc2(O)     1.290
+105456-64-2 O=S(=O)(c1ccc(N)cc1)c2c(OC)cc(OC)cc2(OC)     1.030
+105456-65-3 O=S(=O)(c1ccc(N)cc1)c2c(O)cc(O)cc2(O)     1.530
#105512-06-9 O=C(OCC#C)C(Oc2ccc(Oc1ncc(cc1(F))Cl)cc2)C     3.900
#105784-83-6 O=C1NC(=O)N(C=C1I)C2OC(CO)CC2    -0.610
#105801-48-7 O=C(NC1c2ccccc2(OC1))CN3CCCCC3     2.300
*105801-49-8 O=C(NC1c2ccccc2(OC1))CN3CCOCC3     0.810
*105801-50-1 O=C(NC1c2cc(ccc2(OC1))Cl)CN(CC)CC     2.880
#105801-51-2 O=C(NC1c2cc(ccc2(OC1))Cl)CN(CCCC)CCCC     4.440
*105801-52-3 O=C(NC1c2cc(ccc2(OC1))Cl)CN3CCCC3     2.470
*105801-53-4 O=C(NC1c2cc(ccc2(OC1))Cl)CN3CCCCC3     3.010
*105801-54-5 O=C(NC1c2cc(ccc2(OC1))Cl)CN3CCOCC3     1.550
*105801-55-6 O=C(NC1c2cc(ccc2(OC1))C)CN(CC)CC     2.690
+105801-56-7 O=C(NC1c2cc(ccc2(OC1))C)CN(CCCC)CCCC     4.430
#105801-57-8 O=C(NC1c2cc(ccc2(OC1))C)CN3CCCC3     2.240
*105801-58-9 O=C(NC1c2cc(ccc2(OC1))C)CN3CCCCC3     2.780
*105801-59-0 O=C(NC1c2cc(ccc2(OC1))C)CN3CCOCC3     1.380
-105801-60-3 O=C(NC1c2ccc(OC)cc2(OC1))CN(CCCC)CCCC     4.240
+105801-62-5 O=C(NC1c2ccc(OC)cc2(OC1))CN3CCCCC3     2.410
#105801-63-6 O=C(NC1c2ccc(OC)cc2(OC1))CN3CCOCC3     0.920
*105801-65-8 O=C(NC1c2ccccc2(OC1))CN(CC)CC     2.200
+105801-66-9 O=C(NC1c2ccccc2(OC1))CN(CCCC)CCCC     4.150
*105801-67-0 O=C(NC1c2ccccc2(OC1))CN3CCCC3     1.760
#105951-31-3 O=C2c1cc(sc1SCC2)S(=O)(=O)N     0.740
*105951-32-4 O=C2c1c(cc(s1)S(=O)(=O)N)SCC2     0.910
#105951-35-7 O=C2c1cc(sc1S(=O)(=O)CC2)S(=O)(=O)N    -0.040
-105951-36-8 O=S2c1cc(sc1C(O)CC2)S(=O)(=O)N    -1.010
*105951-39-1 O=C2c1c(cc(s1)S(=O)(=O)N)S(=O)(=O)CC2    -0.200
+105951-71-1 O=S(=O)(N)c1cc2c(s1)S(=O)(=O)CCC2    -0.160
#105979-17-7 O=C(OC)C4=C(NC(=C(C(=O)OC2CN(Cc1ccccc1)CCC2)C4(c3cccc(c3)[N+](=O)[O-]))C)C     4.610
*105983-46-8 O=[N+]([O-])c1[nH]c(nc1C)Br     0.860
+105983-47-9 O=[N+]([O-])c1c(nc(n1C)Br)C     0.820
+106206-96-6 O=C(OCN1C=C(F)C(=O)NC1(=O))OCC    -0.040
-106206-97-7 O=C(OCN1C(=O)NC=C(F)C1(=O))OCC     0.150
+106219-34-5 O=C(Oc1ccccc1)OCN2C(=O)NC=C(F)C2(=O)     1.110
#106220-81-9 O(c1cc(c(cc1Cl)Cl)Cl)c2c(cc(cc2Cl)Cl)Cl     6.490
#106220-83-1 O(c1ccc(cc1Cl)Cl)c2c(cc(c(c2Cl)Cl)Cl)Cl     6.840
-106231-36-1 O=C(ON=C1C(OCS1)(C)C)NC     0.820
*106231-37-2 O=C(ON=C1CSCCS1)NC     0.490
#106231-39-4 O=C(ON=C1C(C)(C)SCCS1)NC     1.510
#106231-45-2 O=C(ON=C1CSCS1)NC     0.510
*106231-46-3 O=C(ON=C1C(C)SCS1)NC     0.910
*106231-47-4 O=C(ON=C1C(C)(C)SCS1)NC     1.310
#106231-48-5 O=C(ON=C1CSC(C)(C)S1)NC     1.330
*106231-50-9 O=C(OCC(=O)NC)c1ccccc1     0.990
#106231-51-0 O=C(OCC(=O)NCCC)c1ccccc1     1.880
*106231-52-1 O=C(OCC(=O)NC(C)(C)C)c1ccccc1     2.260
#106231-53-2 O=C(OCC(=O)NCC(=O)N)c1ccccc1     0.090
*106231-54-3 O=C(OCC(=O)N(C)C)c1ccccc1     1.070
#106231-55-4 O=C(OCC(=O)N(CCC)CCC)c1ccccc1     2.650
#106231-56-5 O=C(OCC(=O)N(C(C)C)C(C)C)c1ccccc1     2.560
#106231-57-6 O=C(OCC(=O)N(CCCC)CCCC)c1ccccc1     3.910
#106231-58-7 O=C(OCC(=O)N(CC=C)CC=C)c1ccccc1     2.340
+106231-59-8 O=C(OCC(=O)N(C)CCO)c1ccccc1     0.580
+106231-60-1 O=C(OCC(=O)N(CC)CCO)c1ccccc1     0.930
-106231-61-2 O=C(OCC(=O)N(CCO)CCO)c1ccccc1     0.170
-106231-62-3 O=C(OCC(=O)N(C)CC(=O)N)c1ccccc1     0.080
#106231-63-4 O=C(OCC(=O)N(C)CC(=O)OCC)c1ccccc1     1.560
#106231-64-5 O=C(OCC(=O)N(C)CC(=O)O)c1ccccc1     0.670
*106231-67-8 O=C(OCC(=O)N1CCCCC1)c2ccccc2     1.950
#106231-68-9 O=C(OCC(=O)N1CCOCC1)c2ccccc2     0.900
-106231-69-0 O=C(OCC(=O)N1CCCC1(C(=O)N))c2ccccc2     0.200
+106293-84-9 O=C(ON=C1C(OC(C)S1)C)NC     0.960
*106319-38-4 O=S(=O)(N)c1cc2c(s1)SCCC2(O)     0.680
*106319-42-0 O=S(=O)(N)c1cc2c(s1)S(=O)(=O)CC(O)C2    -0.440
*106319-44-2 O=S(=O)(N)c2cc1c(C(O)CCS1)s2     0.480
-106319-45-3 O=S(=O)(N)c2cc1c(C(O)CCS1(=O)(=O))s2    -0.590
-106319-46-4 O=S(=O)(N)c2cc1c(CC(O)CS1(=O)(=O))s2    -0.700
*106325-08-0 Fc1ccc(cc1)C3(OC3(c2ccccc2Cl))(Cn4ncnc4)     3.440
+106335-79-9 O=S2c1c(cc(s1)S(=O)(=O)N)C(O)CC2    -0.920
-106362-29-2 Nc1cccc(c1)C2=CCN(C)CC2     1.470
-106362-30-5 Nc1ccc(cc1)C2=CCN(C)CC2     1.480
#106400-04-8 O=S(=O)(N)c1cc2c(s1)S(=O)(=O)CCC2(O)    -0.350
*106848-84-4 O=C(OCC(Cc1cncn1C)C(C(=O)OCc2ccccc2)CC)CCC     3.780
#106848-85-5 O=C(OCC(Cc1cncn1C)C(C(=O)OCc2ccccc2)CC)CCCCC     4.750
*106848-86-6 O=C(OCc1ccc(cc1)C)C(CC)C(COC(=O)C(C)(C)C)Cc2cncn2C     4.550
*107036-57-7 O=C1N=C(N)C(=CN1C2OC(CO)CC2)Br    -0.500
-107036-62-4 O=C1N=C(N)C(F)=CN1C2OC(CO)CC2    -1.090
*107085-84-7 O=C(O)CCCCCC(=O)OCC(=O)C3(O)(CCC2C4CCC1=CC(=O)CCC1(C)C4(C(O)CC23(C)))     3.260
#107103-97-9 FC(F)(F)CC(C)CCO     1.610
#107115-73-1 O=C(c1ccccc1)c2c(cc3n2CCC3(C(=O)O))C     2.850
*107115-74-2 O=C(O)C3c2cc(c(C(=O)c1ccc(F)cc1)n2CC3)C     2.970
+107419-07-8 O=C(Oc1cccc(c1)C2(C(=O)CC)(CCN(C)CC2))C     1.050
-107485-43-8 O=C(N)c1c(OC)cccc1Cl     0.590
-107485-46-1 O=C(NC(=O)c1c(cccc1C)[N+](=O)[O-])Nc2ccc(cc2)Cl     3.750
+107485-58-5 O=C(NC(=O)c1ccccc1(OC))Nc2ccc(cc2)Cl     4.350
-107485-63-2 O=C(N)c1c(F)cccc1Br     0.630
-107485-64-3 O=C(N)c1c(cccc1Cl)[N+](=O)[O-]     0.120
-107485-65-4 O=C(N)c1c(cccc1Br)[N+](=O)[O-]     0.280
*107534-96-3 OC(Cn1ncnc1)(CCc2ccc(cc2)Cl)C(C)(C)C     3.700
#107550-73-2 OCC3OC(n2cnc1c(nc(nc12)N)N)CC3    -0.460
-108050-54-0 O=C3OC(CC)C(C=C(C=CC(=O)C(C)CC(CCN1CC(C)CC(C)C1)C(OC2OC(C)C(O)C(N(C)C)C2(O))C(C)C(O)C3)C)COC4OC(C)C(O)C(OC)C4(OC)     3.800
+108319-06-8 O=C(O)C2=CN(c1ccc(F)cc1(F))c3cc(c(F)cc3(C2(=O)))N4CCNC(C)C4    -0.200
#108441-45-8 [N-]=[N+]=NC1CC(OC1(CO))N2C=C(C(NC2(=O))=S)C     1.070
-108610-76-0 N#Cc1cc(cnc1(NCCO))c2ccncc2     1.170
+108610-79-3 N#Cc1cc(cnc1(NCC(O)C))c2ccncc2     0.790
-108610-80-6 N#Cc1cc(cnc1(NC(CO)CC))c2ccncc2     1.040
+108610-82-8 N#Cc1cc(cnc1(NCCCO))c2ccncc2     1.420
-108610-85-1 N#Cc1cc(cnc1(NCCCCO))c2ccncc2     1.930
+108611-04-7 N#Cc1cc(cnc1(OCC(O)C))c2ccncc2     1.650
*108611-20-7 N#Cc1cc(c(nc1(NCCN))C)c2ccncc2     1.910
*108611-24-1 N#Cc2cc(c1ccccc1)c(nc2(NCC(O)C))C     2.720
#108611-25-2 N#Cc2cc(c1ccccc1)c(nc2(NCCCO))C     2.720
+108611-26-3 N#Cc1cc(c(nc1N2CCOCC2)C)c3ccccc3     3.650
#108611-33-2 N#Cc2cc(c1ccccc1)c(nc2N3CCNCC3)C     3.150
-108611-54-7 N#Cc1cc(c(nc1Cl)C)c2ccc(OC)c(OC)c2     2.860
*108635-80-9 N#Cc1cc(c(nc1Cl)C)c2ccc(OC)cc2     3.380
+108966-48-9 O=S(=O)(N)c1ccc(cc1)SCCO     0.360
-108966-49-0 O=S(=O)(N)c1ccc(cc1)S(=O)(=O)CCO    -0.850
+108966-51-4 O=S(=O)(N)c1ccc(cc1)SCCCO     0.800
+108966-53-6 O=S(=O)(N)c1ccc(cc1)SCCC(O)(C)C     1.400
+108966-54-7 O=S(=O)(N)c1ccc(cc1)SCCCCCO     1.040
-108966-55-8 O=S(=O)(N)c1ccc(cc1)S(=O)(=O)CCCO    -0.640
+108966-56-9 O=S(=O)(N)c1ccc(cc1)S(=O)(=O)CCC(O)(C)C    -0.090
-108966-58-1 O=[N+]([O-])c1cc(ccc1SCCO)S(=O)(=O)N     0.380
#108966-59-2 O=[N+]([O-])c1cc(ccc1SCCCO)S(=O)(=O)N     0.960
*108966-60-5 O=[N+]([O-])c1cc(ccc1S(=O)(=O)CCCO)S(=O)(=O)N    -0.050
*108966-61-6 O=S(=O)(N)c1ccc(c(N)c1)S(=O)(=O)CCCO    -0.480
#108966-66-1 O=C(OC)c1cc(ccc1SCCCO)S(=O)(=O)N     0.740
*108966-67-2 O=C(OC)c1cc(ccc1S(=O)(=O)CCCO)S(=O)(=O)N    -0.300
-108966-70-7 O=S(=O)(N)c1ccc(c(F)c1)SCCO     0.720
+108966-73-0 O=S(=O)(N)c1ccc(c(c1)Cl)SCCCO     1.590
-108966-74-1 O=S(=O)(N)c1ccc(c(F)c1)SCCCO     0.990
+108966-75-2 O=S(=O)(N)c1ccc(c(F)c1)SCCCCO     1.280
+108966-76-3 O=S(=O)(N)c1ccc(c(F)c1)S(=O)(=O)CCO    -0.600
-108966-77-4 O=S(=O)(N)c1ccc(c(F)c1)S(=O)(=O)CCCO    -0.410
-108966-78-5 O=S(=O)(N)c1ccc(c(F)c1)S(=O)(=O)CCCCO    -0.260
-109151-40-8 O=C(O)C=CC(=O)c1cnccc1     0.260
*109232-73-7 O=C(OC(C)C)N1C=C(F)C(=O)NC1(=O)     0.200
*109777-62-0 O=C1NC(=O)C(C(=O)N1)(C)C(C)(C)C     0.800
*109828-22-0 O(c1ccc(c(c1)Cl)Cl)c2cc(c(c(c2Cl)Cl)Cl)Cl     7.070
#109828-23-1 O(c1cc(c(cc1Cl)Cl)Cl)c2c(c(cc(c2Cl)Cl)Cl)Cl     7.130
-109871-96-7 O=N2C(C=C(CN1CCCCC1)C2(C)(C))(C)C     1.880
*109881-25-6 OCC1OC(C=C1)n3cnc2c(nc(nc23)N)N    -0.480
*110143-05-0 FC3CC(OC3(n2cnc1c(ncnc12)N))CO    -0.160
*110192-33-1 FC(F)(F)c1cccc2c1CC3CCC2C3(N)     3.530
#110192-35-3 FC(F)(F)c1ccc2c(c1)C3CCC(C2)C3(N)     3.520
#110235-47-7 C(#CC)c1nc(nc(c1)C)Nc2ccccc2     3.280
-110267-92-0 NC3C2c1ccccc1CC3(CC2)     1.630
*110267-95-3 FC(F)(F)c1ccc2c(c1)CC3CCC2C3(N)     3.540
-110301-07-0 O=C(OC(C)C)C(N)Cc1ccc(O)c(O)c1     0.570
#110442-37-0 O=C(c1ccccc1)N(NC(Nc2ccccc2)=S)c3ccccc3     3.730
-110488-70-5 O=C(C=C(c1ccc(cc1)Cl)c2ccc(OC)c(OC)c2)N3CCOCC3     2.680
*110747-15-4 OC(COc1ccccc1C)CNCC(O)COc2ccccc2C     3.670
-110933-19-2 Fc1ccc(cc1)C(O)(c2ccc(F)cc2)Cn3cncc3     2.950
-111041-44-2 O=C(Nc1cc(ccc1(F))Cc2ccccc2)N(C(=O)NC)C     3.900
+111041-46-4 O=C(Nc1cc(ccc1(F))CC)N(C(=O)NC)C     3.230
+111041-47-5 O=C(Nc1cc(F)ccc1(F))N(C(=O)NC)C     2.400
+111041-48-6 O=C(Nc1cc(ccc1(F))C(C)C)N(C(=O)NC)C     3.530
-111041-55-5 O=C(Nc1cc(ccc1(F))I)N(C(=O)NC)C     3.580
-111041-57-7 O=C(Nc1cc(OC(C)C)ccc1(F))N(C(=O)NC)C     3.080
-111041-62-4 O=C(Nc1cc(ccc1(F))C(=O)C)N(C(=O)NC)C     1.820
-111041-66-8 O=C(Nc1cc(ccc1(F))c2ccccc2)N(C(=O)NC)C     3.780
+111041-67-9 O=C(Nc1cc(OC)ccc1(F))N(C(=O)NC)C     2.140
+111041-76-0 O=C(Nc1cc(ccc1(F))C(CC)CC)N(C(=O)NC)C     4.460
+111041-86-2 O=C(Nc1cc(ccc1(F))C2CCCCC2)N(C(=O)NC)C     4.580
+111041-88-4 O=C(Nc1cc(ccc1(F))C(C)(C)C)N(C(=O)NC)C     3.960
#111075-86-6 O=C(NNC(=O)C)Nc1cccc(c1)C     0.750
*111075-87-7 O=C(NNC(=O)C)Nc1ccc(cc1)C(C)(C)C     2.080
*111075-88-8 O=C(NNC(=O)C)Nc1cccc(F)c1     0.730
#111075-89-9 O=C(NNC(=O)C)Nc1ccc(F)cc1     0.450
#111075-90-2 O=C(NNC(=O)C)Nc1cccc(c1)Cl     1.330
-111075-91-3 O=C(NNC(=O)C)Nc1cccc(c1)Br     1.480
+111075-92-4 O=C(NNC(=O)C)Nc1cccc(c1)I     1.710
+111075-93-5 O=C(NNC(=O)C)Nc1ccc(cc1)I     1.650
*111075-94-6 O=C(NNC(=O)C)Nc1cccc(c1)C(F)(F)F     1.590
#111075-95-7 O=C(NNC(=O)C)Nc1cccc(OC)c1     0.330
#111075-96-8 O=C(NNC(=O)C)Nc1ccc(OCC)cc1     0.510
-111075-97-9 O=C(NNC(=O)C)Nc2ccc(Oc1ccccc1)cc2     2.010
*111075-98-0 O=C(NNC(=O)C)Nc1ccc(cc1)N(C)C     0.110
*111075-99-1 O=C(NNC(=O)C)Nc1ccc(O)cc1    -0.790
+111076-00-7 O=C(NNC(=O)C)Nc1cccc(c1)[N+](=O)[O-]     0.670
+111076-01-8 O=C(NNC(=O)C)Nc1ccc(cc1)[N+](=O)[O-]     0.770
*111076-02-9 N#Cc1ccc(cc1)NC(=O)NNC(=O)C     0.380
*111226-62-1 n1ccn(c1)C(OC(COc2ccccc2)C(C)(C)C)=S     4.270
+111226-63-2 n1ccn(c1)C(OC(COc2ccc(cc2)Cl)C(C)(C)C)=S     4.960
+111226-64-3 n1ccn(c1)C(OC(COc2ccc(cc2)Br)C(C)(C)C)=S     5.110
+111226-65-4 n1ccn(c1)C(OC(COc2ccc(cc2)C)C(C)(C)C)=S     4.660
+111226-67-6 n1ccn(c1)C(OC(COc2ccc(cc2)CCC)C(C)(C)C)=S     5.770
*111226-68-7 n1ccn(c1)C(OC(COc2ccc(cc2)C(C)C)C(C)(C)C)=S     5.210
-111226-70-1 n1ccn(c1)C(OC(COc2ccc(cc2)c3ccccc3)C(C)(C)C)=S     6.060
-111226-71-2 n1ccn(c1)C(OC(COc2ccc(OC)cc2)C(C)(C)C)=S     4.310
-111226-84-7 n1ccn(c1)C(OC(COc2ccc(cc2)CC)C(C)(C)C)=S     5.090
+111226-99-4 O=C(OC(COc1ccccc1)C(C)(C)C)n2cncc2     3.580
+111227-00-0 O=C(OC(COc1ccc(F)cc1)C(C)(C)C)n2cncc2     3.680
-111227-01-1 O=C(OC(COc1ccc(cc1)Cl)C(C)(C)C)n2cncc2     4.190
+111227-03-3 O=C(OC(COc1ccc(cc1)Br)C(C)(C)C)n2cncc2     4.370
-111227-04-4 O=C(OC(COc1ccc(cc1)[N+](=O)[O-])C(C)(C)C)n2cncc2     3.350
#111227-05-5 N#Cc2ccc(OCC(OC(=O)n1cncc1)C(C)(C)C)cc2     3.150
+111227-07-7 O=C(OC(COc1ccc(cc1)C(C)C)C(C)(C)C)n2cncc2     4.770
-111227-08-8 O=C(OC(COc1ccc(cc1)C)C(C)(C)C)n2cncc2     4.060
*111227-09-9 O=C(OC(COc1ccc(cc1)c2ccccc2)C(C)(C)C)n3cncc3     4.560
-111227-10-2 O=C(OC(COc1ccc(cc1)C(C)(C)C)C(C)(C)C)n2cncc2     4.820
-111227-13-5 O=C(OC(COc1ccc(cc1)CC)C(C)(C)C)n2cncc2     4.100
+111227-14-6 O=C(OC(COc1ccc(cc1)CCC)C(C)(C)C)n2cncc2     4.730
-111227-15-7 O=C(OC(COc1ccc(cc1)CCCC)C(C)(C)C)n2cncc2     4.970
-111227-17-9 O=C(OC(COc1ccc(OC)cc1)C(C)(C)C)n2cncc2     3.460
*111227-18-0 O=C(OC(COc1ccc(cc1)SC)C(C)(C)C)n2cncc2     4.030
-111227-21-5 O=C(OC(COc1ccc(OCC)cc1)C(C)(C)C)n2cncc2     3.860
-111227-26-0 O=C(OC(COc1ccc(OCCC)cc1)C(C)(C)C)n2cncc2     4.100
-111227-41-9 O=C(OCC)c2ccc(OCC(OC(=O)n1cncc1)C(C)(C)C)cc2     4.120
-111435-97-3 N=4c1ccccc1N(c2ccc(cc2)Cl)C5=CC(=NCCCN3CCCC3)C(=CC=45)Nc6ccc(cc6)Cl     7.170
+111435-98-4 N=4c1ccccc1N(c2ccc(cc2)Cl)C5=CC(=NCCCN3CCCCC3)C(=CC=45)Nc6ccc(cc6)Cl     8.180
#111436-11-4 N=3c1ccccc1N(c2ccc(cc2)Cl)C4=CC(=NC(C)CCCN(CC)CC)C(=CC=34)Nc5ccc(cc5)Cl     7.920
*111436-12-5 N=4c1ccccc1N(c2ccc(cc2)Cl)C5=CC(=NCC3CCNCC3)C(=CC=45)Nc6ccc(cc6)Cl     6.440
+111479-05-1 O=C(OCCON=C(C)C)C(Oc3ccc(Oc1nc2ccc(cc2(nc1))Cl)cc3)C     4.600
-111526-85-3 n1c3cc(ccc3([nH]c1Cc2ccc(cc2)C))Cl     5.210
-111802-43-8 O=C1C=CC3(C(=C1)CCC2C4CC(C(=O)OC)C(C(=O)CO)C4(C)(CC(O)C23))(C)     1.700
+111812-58-9 O=C(OC(C)(C)C)c1ccc(cc1)CON=Cc3c(nn(c3(Oc2ccccc2))C)C     5.010
+111991-09-4 O=C(Nc1nc(OC)cc(n1)OC)NS(=O)(=O)c2ncccc2(C(=O)N(C)C)     0.010
+112225-83-9 O=C(NN(C(=O)c1cccc(c1)Cl)C(C)(C)C)c2ccccc2     3.280
-112225-85-1 O=C(NN(C(=O)c1ccc(F)cc1)C(C)(C)C)c2ccccc2     2.850
-112225-86-2 O=C(NN(C(=O)c1ccccc1[N+](=O)[O-])C(C)(C)C)c2ccccc2     2.270
+112225-87-3 O=C(NN(C(=O)c1ccccc1)C(C)(C)C)c2ccccc2     2.450
*112226-22-9 O=C(NN(C(=O)c1ccc(c(c1)Cl)Cl)C(C)(C)C)c2ccccc2     4.250
-112226-30-9 O=C(NN(C(=O)c1ccccc1Cl)C(C)(C)C)c2ccccc2Cl     2.750
+112226-54-7 O=C(NN(C(=O)c1ccc(cc1)Cl)C(C)(C)C)c2ccccc2     3.420
-112226-56-9 O=C(NN(C(=O)c1ccc(cc1)C)C(C)(C)C)c2ccccc2     2.990
-112226-58-1 O=C(NN(C(=O)c1ccccc1Cl)C(C)(C)C)c2ccccc2     2.590
+112226-64-9 O=C(NN(C(=O)c1ccccc1Cl)C(C)(C)C)c2cccc(c2)Cl     3.490
-112226-65-0 O=C(NN(C(=O)c1ccccc1Cl)C(C)(C)C)c2ccc(cc2)Cl     3.510
+112226-76-3 O=C(NN(C(=O)c1ccccc1(F))C(C)(C)C)c2ccccc2     2.380
+112226-77-4 O=C(NN(C(=O)c1ccccc1(OC))C(C)(C)C)c2ccccc2     2.040
+112226-78-5 O=C(NN(C(=O)c1ccccc1C)C(C)(C)C)c2ccccc2     2.750
*112226-82-1 O=C(NN(C(=O)c1cccc(c1)[N+](=O)[O-])C(C)(C)C)c2ccccc2     2.730
#112226-85-4 O=C(NN(C(=O)c1ccc(cc1)Br)C(C)(C)C)c2ccccc2     3.660
-112226-86-5 O=C(NN(C(=O)c1c(F)cccc1(F))C(C)(C)C)c2ccccc2     2.160
-112226-92-3 O=C(NN(C(=O)c1ccc(OC)cc1)C(C)(C)C)c2ccccc2     2.560
+112226-93-4 O=C(NN(C(=O)c1ccccc1I)C(C)(C)C)c2ccccc2     2.830
+112226-95-6 O=C(NN(C(=O)c1ccccc1SC)C(C)(C)C)c2ccccc2     2.600
-112226-97-8 O=C(NN(C(=O)c1ccc(cc1Cl)Cl)C(C)(C)C)c2ccccc2     3.550
-112227-02-8 O=C(NN(C(=O)c1cccc(F)c1)C(C)(C)C)c2ccccc2     2.780
+112249-32-8 O=C(NN(C(=O)c1ccccc1Br)C(C)(C)C)c2ccccc2     2.690
-112281-77-3 FC(F)C(F)(F)OCC(c1ccc(cc1Cl)Cl)Cn2ncnc2     3.560
#112410-23-8 O=C(NN(C(=O)c1cc(cc(c1)C)C)C(C)(C)C)c2ccc(cc2)CC     4.250
-112411-06-0 O=C(NN(C(=O)c1c(F)c(F)c(F)c(F)c1(F))C(C)(C)C)c2ccccc2     3.250
+112411-46-8 O=C(NN(C(=O)c1cccc(c1)C)C(C)(C)C)c2ccccc2     2.790
-112411-90-2 O=C(NN(C(=O)c1cccc(c1C)C)C(C)(C)C)c2ccccc2     3.100
+112412-44-9 O=C(NN(C(=O)c1ccc(c(c1)C)C)C(C)(C)C)c2ccccc2     3.340
-112426-60-5 O=C(NN(C(=O)c1cccc(OC)c1)C(C)(C)C)c2ccccc2     2.560
-112426-62-7 N#Cc1ccc(cc1)C(=O)N(NC(=O)c2ccccc2)C(C)(C)C     2.500
#112426-65-0 O=C(NN(C(=O)c1ccc(cc1)C(F)(F)F)C(C)(C)C)c2ccccc2     3.770
-112426-66-1 O=C(NN(C(=O)c1cccc(c1)C(F)(F)F)C(C)(C)C)c2ccccc2     3.610
+112426-67-2 O=C(NN(C(=O)c1ccccc1C(F)(F)F)C(C)(C)C)c2ccccc2     2.850
+112426-69-4 N#Cc1cccc(c1)C(=O)N(NC(=O)c2ccccc2)C(C)(C)C     2.340
-112426-71-8 O=C(NN(C(=O)c1c(cccc1Cl)Cl)C(C)(C)C)c2ccccc2     2.560
-112426-76-3 O=C(NN(C(=O)c1cccc(c1Cl)Cl)C(C)(C)C)c2ccccc2     3.410
-112426-79-6 O=C(NN(C(=O)c1cc(cc(c1)C)C)C(C)(C)C)c2ccccc2     3.390
-112426-81-0 O=C(NN(C(=O)c1cccc(c1C)Cl)C(C)(C)C)c2ccccc2     3.570
-112426-98-9 O=C(NN(C(=O)c1ccccc1Cl)C(C)(C)C)c2ccc(cc2)C     3.150
*112427-09-5 O=C(NN(C(=O)c1cccc(c1)Br)C(C)(C)C)c2ccccc2     3.490
#112427-40-4 O=C(NN(C(=O)c1cccc(c1)I)C(C)(C)C)c2ccccc2     3.720
+112427-41-5 O=C(NN(C(=O)c1ccccc1CC)C(C)(C)C)c2ccccc2     2.960
-112427-66-4 O=C(NN(C(=O)c1ccc(OC)c(OC)c1)C(C)(C)C)c2ccccc2     2.090
*112427-73-3 O=C(NN(C(=O)c1ccc(cc1)I)C(C)(C)C)c2ccccc2     3.780
-112473-77-5 O=C(Oc1ccccc1)C(CC)C(C)C     4.200
#112473-78-6 O=C(OCc1ccccc1)C(OCC)C(C)C     3.290
+112740-61-1 O=C(C=NO)CSC     1.210
+112830-95-2 Oc1cc(cc2OC(C)(C)C3CC=C(CO)CC3(c12))C(C)(C)CCCCCC     7.440
#112904-74-2 Oc2cccc1c2(OCC(N(CCC)CCC)C1)     3.300
#112941-26-1 O=C(OC)c1ccccc1CS(=O)(=O)N     0.370
*112960-12-0 Oc1ccc2OCC3N(CCOC3(c2(c1)))CCC     1.970
-113024-34-3 O=S(=O)(Nc1c(F)cccc1(F))c2nc(n(n2)c3ccccc3)CC     3.700
-113024-75-2 O=S(=O)(Nc1c(ccc(c1Cl)C)Cl)c2nc(n(n2)c3ccccc3)C     4.400
*113270-69-2 n1cccc2nc([nH]c12)c3ccc(cc3)CC     3.420
+113270-70-5 n1cccc2nc([nH]c12)c3ccc(cc3)C(C)(C)C     4.820
*113464-17-8 O(c1ccc(cc1)Cl)c2cc(c(c(c2Cl)Cl)Cl)Cl     6.610
#113588-95-7 O=C(Nc1nnn[nH]1)c2c(OC(C)C)c(c(C)s2)Br     1.720
*113588-97-9 O=C(Nc1nnn[nH]1)c2c(OC(C)C)c(c(Br)s2)Br     1.850
+113589-05-2 O=C(Nc1nnn[nH]1)c2c(OC(C)C)c(c(OC)s2)Br     1.350
+113589-14-3 O=C(Nc1nnn[nH]1)c2c(OC(C)C)c(c(n2C)Br)Br     2.520
#113916-37-3 O=C(N)NS(=O)(=O)c1cnccc1    -0.650
-113932-77-7 O=C(OCCCC)Nc1ccc(OCC)c(OCC)c1     3.460
-113932-78-8 O=C(OC1CCCC1)Nc2ccc(OCC)c(OCC)c2     3.330
+113932-79-9 O=C(OC)Nc1ccccc1(OCC)     2.430
*113932-80-2 O=C(OC)Nc1ccccc1C(F)(F)F     2.090
-113932-81-3 O=C(OC)Nc1cccc(c1)I     3.030
-113932-82-4 O=C(OC)Nc1cccc(c1)CC     2.740
+113932-83-5 O=C(OC)Nc1cccc(OCC)c1     2.310
+113932-84-6 O=C(OC)Nc1ccc(cc1)CCCC     3.690
-114012-04-3 N#Cc1cccc(c1(OP(OC)(OC)=S))Cl     3.580
#114260-32-1 O=C(OCC(=O)N(C)C)c2cc(c(cc2(NCc1occc1))Cl)S(=O)(=O)N     1.180
*114260-70-7 O=C(O)CSC1=NS(=O)(=O)c2ccc(cc2(N1))Cl     0.820
#114260-71-8 O=C(O)CSC1=NS(=O)(=O)c2cc(ccc2(N1))Cl     0.720
*114260-72-9 O=C(O)CSC1=NS(=O)(=O)c2cc(cc(c2(N1))Cl)Cl     1.090
#114260-73-0 O=C(O)CSC1=NS(=O)(=O)c2ccc(c(c2(N1))Cl)Cl     1.100
#114260-74-1 O=C(O)CSC1=NS(=O)(=O)c2cc(ccc2(N1))Br     0.920
#114260-75-2 O=C(O)CSC1=NS(=O)(=O)c2cc(cc(c2(N1))Br)Br     1.160
*114260-76-3 O=C(O)CSC1=NS(=O)(=O)c2ccc(cc2(N1))C     0.700
*114260-77-4 O=C(O)CSC1=NS(=O)(=O)c2ccc(OC)cc2(N1)     0.370
#114260-78-5 O=C(O)CSC1=NS(=O)(=O)c2ccc(cc2(N1))C(F)(F)F     1.620
*114282-93-8 O=C(O)CSC1=NS(=O)(=O)c2ccccc2(N1)     0.180
#114298-20-3 O=C3N(C(=O)C4C2C=CC(C1C=CC12)C34)CCCCN6CCN(c5ncccn5)CC6     1.790
#114311-32-9 O=C(O)c2cc(cnc2(C1=NC(C(=O)N1)(C)C(C)C))COC     0.730
-114369-43-6 N#CC(c1ccccc1)(Cn2ncnc2)CCc3ccc(cc3)Cl     3.230
#114525-06-3 FC(F)(F)CC(C)CO     1.390
-114593-85-0 O=C(OCC(=O)C3(O)(CCC2C4CCC1=CC(=O)CCC1(C)C4(C(O)CC23(C))))CCC(=O)N     1.430
-114593-87-2 O=C(OCC(=O)C3(O)(CCC2C4CCC1=CC(=O)CCC1(C)C4(C(O)CC23(C))))CCCCCC(=O)N     2.300
+114593-88-3 O=C(OCC(=O)C3(O)(CCC2C4CCC1=CC(=O)CCC1(C)C4(C(O)CC23(C))))CCCCCO     2.790
#114665-08-6 O=C(OCC(=O)N(C)C)c1ccccc1(O)     1.210
#114665-09-7 O=C(OCC(=O)N(C)CCO)c1ccccc1(O)     0.860
-114753-51-4 Oc1cc(ccc1C2CCCC(O)C2)C(C)(C)CCCCCC     6.680
-114753-52-5 [N-]=[N+]=NC1CC(OC1(CO))n3cnc2c(nc(nc23)N)N     0.240
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*114895-04-4 N#CN=[N+]([O-])c1cccc(F)c1     1.850
*114895-07-7 N#CN=[N+]([O-])c1ccc(F)cc1     1.800
#114895-11-3 N#CN=[N+]([O-])c1ccc(cc1)C(F)(F)F     2.470
#114912-51-5 N#CN=[N+]([O-])c1cccc(c1)C(F)(F)F     2.520
#114912-52-6 N#CN=[N+]([O-])c1cccc(C#N)c1     1.150
#114912-53-7 N#CN=[N+]([O-])c1ccc(C#N)cc1     1.180
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*115054-71-2 O=C(N)C(n2nnc1ccccc12)C     0.350
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#115054-75-6 O=C(N)C(n2nnc1ccccc12)CC     0.880
#115054-76-7 O=C(N)C(n1nc2ccccc2(n1))CC     1.250
*115054-77-8 O=C(N)C(n2nnc1ccccc12)(C)C     0.760
*115054-78-9 O=C(OCC)C(n2nnc1ccccc12)CC     2.340
-115054-79-0 O=C(OCC)C(n2nnc1ccccc12)(C)C     2.600
-115054-80-3 O=C(OCC)C(n1nc2ccccc2(n1))CC     2.880
*115054-81-4 O=C(N)C(n2nnc1ccccc12)CCCC     1.880
-115054-82-5 O=C(OCC)C(n1nc2ccccc2(n1))CCC     3.380
#115054-83-6 O=C(N)C(n1nc2ccccc2(n1))CCC     1.750
*115054-85-8 O=C(N)C(n1nc2ccccc2(n1))(C)C     1.160
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-115054-87-0 O=C(OCC)C(n1nc2ccccc2(n1))CCCC     3.880
*115054-88-1 O=C(N)C(n1nc2ccccc2(n1))C     0.860
#115054-89-2 O=C(N)C(n2nnc1ccccc12)CCC     1.380
*115054-90-5 O=C(N)C(n1nc2ccccc2(n1))CCCC     2.280
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*115054-92-7 O=C(OCC)CCC(n2nnc1ccccc12)C     2.640
#115054-94-9 O=C(N)CC(n1nc2ccccc2(n1))C     1.000
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*115054-97-2 O=C(N)CCC(n1nc2ccccc2(n1))C     1.350
#115174-03-3 [O-][n+]1onc(N)c1C    -0.170
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#115178-64-8 O=C(OCC(=O)N(CCOC)CCOC)c1ccccc1     1.280
*115178-66-0 O=C(OCC(=O)N1CCC1)c2ccccc2     1.200
*115178-68-2 O=C(OCC(=O)N1CCCCCC1)c2ccccc2     2.300
#115178-69-3 O=C(OCC(=O)N1CCCCC1CC)c2ccccc2     2.620
*115178-70-6 O=C(OCC(=O)N1C(C)CCCC1C)c2ccccc2     2.900
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*115178-74-0 O=C(OCC(=O)N1CCC1(C(=O)O))c2ccccc2     0.790
#115178-75-1 O=C(OCC(=O)N1CCCC1(C(=O)O))c2ccccc2     1.020
*115178-76-2 O=C(OCC(=O)N1CCCC1(C(=O)OC))c2ccccc2     1.420
*115178-77-3 O=C(OCCC(=O)N(C)C)c1ccccc1     1.280
#115178-78-4 O=C(OCCCC(=O)N(C)C)c1ccccc1     1.860
#115178-79-5 O=C(OC(C(=O)N(CC)CC)C)c1ccccc1     2.300
*115178-80-8 O=C(OCC(=O)N(C(=O)C)C)c1ccccc1     1.580
*115193-27-6 O=C(OCC(=O)NC(C)C)c1ccccc1     1.730
*115193-28-7 O=C(OCC(=O)NCCCC)c1ccccc1     2.360
*115193-29-8 O=C(OCC(=O)NCCCCCC)c1ccccc1     2.810
*115193-30-1 O=C(OCC(=O)NC(C(=O)N)C)c1ccccc1     0.420
#115193-31-2 O=C(OCC(=O)NC(CO)(CO)CO)c1ccccc1     0.250
#115193-32-3 O=C(OCC(=O)N(C)CC)c1ccccc1     1.270
#115193-33-4 O=C(OCC(=O)N(CC(C)C)CC(C)C)c1ccccc1     3.800
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*115201-42-8 n1cnn(c1)Cc2ccc(OC)cc2     1.100
*115201-43-9 n1cnn(c1)Cc2ccc(cc2)CCCC     2.810
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*115249-86-0 O=C1NC(=O)N(C=C1Br)C2OC(CO)C(F)C2    -0.040
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-115787-59-2 O=C3N=C(N)Nc1c3([nH]c(N)c1Cc2ccsc2)     1.080
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#116005-01-7 Oc3cccc1c3(OCC2N(CCOC12)CCC)     1.930
*116005-03-9 Oc1ccc2OCCC(c2(c1))N(CCC)CCC     3.170
#116005-04-0 Oc1ccc2OCC(N(CCC)CCC)Cc2(c1)     3.190
*116167-27-2 O=C(O)C1CC(=O)N(CCCCCC)C1     1.600
-116255-48-2 n1cnn(c1)CC2(OCC(C2)Br)(c3ccc(cc3Cl)Cl)     3.240
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#116383-80-3 O=C(OC)c1c([nH]c(c1(C(=O)OC))C)c2ncc(cc2)Cl     2.700
*116383-85-8 O=C(OC)c1c([nH]c(c1(C(=O)OC))C)c2nccc(c2)Cl     2.630
*116407-52-4 O=C1C(O)=CC=CN1CCCC     1.180
#116482-56-5 O=C(OCC(=O)N(CC)CC)c1ccccc1(OC(=O)C)     1.160
*116482-75-8 O=C(OCC(=O)N(CCC)CCC)c1ccccc1(OC(=O)C)     2.090
#116482-76-9 O=C(OCC(=O)N(C(C)C)C(C)C)c1ccccc1(OC(=O)C)     2.030
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-116482-78-1 O=C(OCC(=O)N(C)CC(=O)N)c1ccccc1(OC(=O)C)    -0.460
*116482-80-5 O=C(OCC(=O)N1CCOCC1)c2ccccc2(OC(=O)C)     0.300
-116583-45-0 O=C1OC(C)(CC(=O)C1C(=NOCC)CCC)C2CC2     3.280
+116714-46-6 O=C(NC(=O)c1c(F)cccc1(F))Nc2ccc(OC(F)(F)C(F)OC(F)(F)F)c(c2)Cl     5.270
-116792-06-4 n1cc3c4cc(OC)ccc4([nH]c3(c2ccc(cc12)Cl))     4.490
#116995-20-1 O(c1ccc(cc1Cl)Cl)c2c(ccc(c2Cl)Cl)Cl     6.060
-117121-33-2 O=C(Nc3ccc(Oc1nnnn1C2CCCCC2)cc3)N(C)C     2.180
-117121-34-3 O=C(Nc2ccc(Oc1nnnn1CCCCCCCC)cc2)N(C)C     3.960
-117121-35-4 O=C(Nc2ccc(OC1NNNN1(CC=C))cc2)N(C)C     1.000
#117121-36-5 O=C(Nc3ccc(Oc1nnnn1Cc2ccccc2)cc3)N(C)C     1.700
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#117121-38-7 O=C(Nc2ccc(Oc1nnnn1CC#C)cc2)N(C)C     1.000
#117121-39-8 O=C(Nc2ccc(Oc1nnnn1CC)c(c2)Cl)N(C)C     1.500
*117121-41-2 O=C(Nc2ccc(Oc1nnn(n1)C)cc2)N(C)C     0.630
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-117121-43-4 O=C(Nc2ccc(Oc1nnn(n1)C(C)C)cc2)N(C)C     1.450
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-117121-49-0 O=C(OCC)CN2NNC(Oc1ccc(cc1)NC(=O)N(C)C)N2     1.120
*117121-50-3 N#CCCn1nnc(n1)Oc2ccc(cc2)NC(=O)N(C)C     0.280
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*117491-56-2 O=C(OCN1C(=O)C=C(C1(=O))C)C     0.450
#117491-57-3 O=C(OCN1C(=O)C(=C(C1(=O))C)C)C     0.650
#117491-58-4 O=C(OCN2C(=O)c1ccccc1C2)C     0.990
*117505-21-2 N#CN=[N+]([O-])c2cccc1ccccc12     3.170
*117505-22-3 N#CN=[N+]([O-])c2ccnc1ccccc12     2.070
#117505-23-4 N#CN=[N+]([O-])C2c1ccccc1N(=O)CC2     1.120
+117505-24-5 N#CN=[N+]([O-])C1CCN(=O)CC1    -0.410
#117505-25-6 N#CN=[N+]([O-])c1nccnc1     0.100
*117509-89-4 O=C(OCN1C(=O)C2CC=CCC2(C1(=O)))C     0.970
-117539-78-3 N#CN=[N+]([O-])c1ncccn1    -0.130
+117574-40-0 O=C1C(=C(C(=O)C(=C1C)Cc2cnccc2)C)C     2.550
#117718-60-2 O=C(OC)c2c(nc(c(C1=NCCS1)c2CC(C)C)C(F)(F)F)C(F)F     3.890
-117856-61-8 n1cc(ncc1OC)OC     1.140
-117994-51-1 O=[N+]([O-])c1ccc2[nH]c(nc2(c1))Cc3ccc(OC)cc3     3.480
+118024-67-2 O=C2c1[nH]cnc1N(C(=O)N2C)CCC     1.020
+118178-79-3 O=C1C=CN(C(=C1(O))C)CCOC    -0.410
-118178-81-7 O=C1C=CN(C(=C1(O))C)CCCOCC     0.120
*118198-71-3 Oc1ccc(cc1(O))C(O)CCCCC     2.320
+118198-78-0 O=C(C=Cc1ccc(O)c(O)c1)CCCCCO     1.670
#118247-01-1 O=C(OCC(=O)NCC)c1ccccc1(OC(=O)C)     0.900
#118247-02-2 O=C(OCC(=O)NCC(=O)N)c1ccccc1(OC(=O)C)    -0.430
*118247-03-3 O=C(OCC(=O)NCC(=O)OCC)c1ccccc1(OC(=O)C)     0.990
-118247-04-4 O=C(OCC(=O)N(C)C)c1ccccc1(OC(=O)C)     0.380
-118247-07-7 O=C(OCOC(=O)CCC)c1ccccc1(OC(=O)C)     2.500
*118247-08-8 O=C(OCCN(C(=O)C)C)c1ccccc1(OC(=O)C)     1.460
*118259-45-3 O=C(Nc2ccc(Oc1nnnn1C(C)(C)C)c(c2)Cl)N(C)C     2.250
-118259-53-3 O=C(Nc2ccc(Oc1nnnn1C(C)(C)C)cc2)N(C)C     1.650
+118409-80-6 O=C(O)Cc2ccccc2(Nc1c(cc(OC)cc1Cl)Cl)     4.440
*118506-53-9 [O-][n+]1onc(c1(N))C    -0.320
*118709-72-1 O=C1NC(=O)C(C(=O)N1)(C(C)(C)C)Cl     0.820
#118712-89-3 O=C(OCc1c(F)c(F)cc(F)c1(F))C2C(C=C(Cl)Cl)C2(C)(C)     5.460
#118976-97-9 O=C(c1ccc(OC)cc1)c2cc(sc2)S(=O)(=O)N     1.760
#118993-57-0 O=C(c1ccc(O)cc1)c2cc(sc2)S(=O)(=O)N     1.410
*118993-61-6 O=C(c1coc(c1)S(=O)(=O)N)c2ccc(OC)cc2     1.520
-119005-12-8 O=C(OCc1ccccc1)c3cccc(OC2NC(=O)C2)c3     2.830
-119005-13-9 O=C3NC(Oc1cccc2ccccc12)C3     2.660
#119005-15-1 O=C3NC(Oc1ccc(cc1)c2ccccc2)C3     2.610
-119005-16-2 O=C4NC(Oc2c3ccccc3(cc1ccccc12))C4     3.080
#119005-17-3 O=C3NC(Oc1ccc(cc1)C(=O)c2ccccc2)C3     2.140
#119005-18-4 O=C(C=Cc1ccccc1)c3ccc(OC2NC(=O)C2)cc3     2.560
*119005-20-8 O=C3NC(Oc1ccc(cc1)C(=O)CCc2ccccc2)C3     2.480
#119005-21-9 O=C3NC(Oc1ccccc1C(=O)c2ccccc2)C3     1.830
*119005-22-0 O=C1NC(C1)Sc2ccc3ccccc3(c2)     2.640
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-119005-27-5 O=C(OC(C)(C)C)CN3C(=O)CC3(Oc1ccc2ccccc2(c1))     3.600
#119005-28-6 O=C(c1ccccc1)c3ccc(OC2N(C(=O)C2)CC(=O)OCC)cc3     3.000
*119005-29-7 O=C(C=Cc1ccccc1)c3ccc(OC2N(C(=O)C2)CC(=O)OCC)cc3     3.300
#119005-30-0 O=C(OCC)CN1C(=O)CC1Sc2ccc3ccccc3(c2)     3.400
*119018-06-3 O=C(c1ccc(cc1)C)c2cc(sc2)S(=O)(=O)N     2.160
*119168-77-3 O=C(NCc1ccc(cc1)C(C)(C)C)c2c(c(nn2C)CC)Cl     4.610
-119410-37-6 O=C(C=CC=1C(=O)NC(=O)NC=1C)NC(CO)CS(=O)CSCCCCC     0.600
-119410-38-7 O=C(C=CC=1C(=O)NC(=O)NC=1C)NC(C)CS(=O)CSCC    -0.300
-119416-26-1 O=C(Nc1c(cc(cc1C)Br)C)C     2.120
+119446-68-3 n1cnn(c1)CC2(OCC(O2)C)c4ccc(Oc3ccc(cc3)Cl)cc4Cl     4.300
-119555-47-4 O=C1N=C(N)C=CN1C2OC(CO)CC2(F)    -1.180
-119644-21-2 [N-]=[N+]=NC3C(N=[N+]=[N-])C(OC3(n2cnc1c(ncnc12)N))CO     0.800
#119644-22-3 O=C1NC(=O)N(C=C1Cl)C2OC(CO)C(F)C2    -0.170
#119644-23-4 O=C1NC(=O)N(C=C1I)C2OC(CO)C(F)C2     0.210
#119691-79-1 n1c3cc(ccc3([nH]c1Cc2ccc(N)cc2))Cl     3.200
#119731-18-9 O=S(=O)(N)c1cc(cs1)S(=O)(=O)c2ccc(OC)cc2     1.360
-119738-06-6 O=C(OCC1OCCC1)C(Oc4ccc(Oc2nc3ccc(cc3(nc2))Cl)cc4)C     4.320
*120068-37-3 N#Cc1nn(c(N)c1S(=O)C(F)(F)F)c2c(cc(cc2Cl)C(F)(F)F)Cl     4.000
*120137-90-8 N#Cc1cc(cnc1(NCC))c2ccncc2     2.330
+120137-94-2 N#Cc1cc(cnc1(NCC=C))c2ccncc2     2.070
*120137-95-3 N#Cc1cc(cnc1N2CCCC2)c3ccncc3     2.950
*120137-97-5 N#Cc1cc(cnc1(NCCCOC))c2ccncc2     2.030
*120182-07-2 n1ccccc1N2CCN(CC2)CC3OC(=NC3)N     0.480
*120182-09-4 N1=C(OC(C1)CN3CCN(c2cccc(c2)Cl)CC3)N     1.830
#120182-12-9 FC(F)(F)c1cccc(c1)N2CCN(CC2)CC3OC(=NC3)N     2.210
#120182-15-2 Fc1ccc(cc1)N2CCN(CC2)CC3OC(=NC3)N     1.000
*120182-18-5 N1=C(OC(C1)CN3CCN(c2cccc(c2C)C)CC3)N     2.190
*120182-20-9 n1cccnc1N2CCN(CC2)CC3OC(=NC3)N     0.210
-120236-83-1 O=S(c3ccc(c1nc2nnccc2([nH]1))c(OC)c3)C     0.230
+120236-84-2 O=S(c3ccc(c1nc2cnncc2([nH]1))c(OC)c3)C     0.390
-120236-85-3 O=S(c3ccc(c1nc2nccnc2([nH]1))c(OC)c3)C     0.660
-120236-88-6 n1ccc2[nH]c(cc2(c1))c3ccc(OC)cc3(OC)     3.500
*120277-90-9 OC(Cn1cncc1)CN2C3CCCCC23     1.070
+120277-93-2 OC(Cn1cncc1)CN2C3CCCC23     0.370
*120277-94-3 OC(Cn1cncc1)CN2C3CCCC(C)C23     1.550
#120277-95-4 OC(Cn1cncc1)CN2C3CCCCCC23     1.440
*120277-97-6 OC(Cn1cncc1)CN2C3COCCC23     0.070
#120282-84-0 O=C(NC23(CC1CC(CC(C1)C2)C3))C(O)c4ccccc4     3.090
*120282-85-1 O=C(OC(C(=O)NC23(CC1CC(CC(C1)C2)C3))c4ccccc4)CC     3.720
+120282-87-3 O=C(OC(C(=O)ON=C(C)C23(CC1CC(CC(C1)C2)C3))c4ccccc4)C     5.890
*120309-36-6 O=C(Nc1cc(ccc1(OCCCC))[N+](=O)[O-])C     2.260
*120309-46-8 O=C(NCCC)c1ccc[nH]1     1.250
+120356-09-4 O=C(OCCOCn2cnc1cnc(nc12)NC(=O)C)C    -1.050
+120399-49-7 O=C(NCC(=O)NC(C(=O)NCC)C(C)C)c1ccccc1     1.050
-120399-50-0 O=C(NCC(=O)NCC)c1ccccc1     0.580
+120503-34-6 OCC3OC(n2cnc1c2(ncnc1Cl))CC3     0.240
*120503-37-9 OCC3OC(n2cnc1c2(ncnc1I))CC3     0.530
#120908-61-4 OC(COc1ccccc1)CNCC(O)COc2cccc3ccccc23     3.870
#120908-62-5 O=[N+]([O-])c2ccc(OCC(O)CNCC(O)COc1ccccc1)cc2     2.620
-120908-63-6 O=C(Nc2ccc(OCC(O)CNCC(O)COc1ccccc1)cc2)C     1.390
-120923-37-7 O=C(Nc1nc(OC)cc(n1)OC)NS(=O)(=O)N(C)S(=O)(=O)C     1.630
+120928-09-8 n1cnc3ccccc3(c1OCCc2ccc(cc2)C(C)(C)C)     5.510
#121009-77-6 O=C(O)CC(O)CC(O)CCC2C(C=CC1=CC(C)CC(OC(=O)C(C)(C)CC)C12)C     4.470
*121107-43-5 c1cc(cc(c1Cc2ccc(c(c2Cl)C)Cl)Cl)Cl     7.200
*121107-44-6 c1cc(cc(c1Cc2cc(c(cc2Cl)Cl)C)Cl)Cl     7.430
+121107-46-8 c1cc(c(cc1Cl)Cc2cc(c(cc2Cl)Cl)C)Cl     7.530
*121107-47-9 c1cc(c(c(c1)Cl)Cc2ccc(c(c2Cl)C)Cl)Cl     7.200
*121107-48-0 c1cc(c(c(c1)Cl)Cc2cc(c(cc2Cl)Cl)C)Cl     6.730
*121107-55-9 c1cc(c(cc1Cl)Cc2cc(c(cc2Cl)C)Cl)Cl     7.480
#121107-65-1 c1cc(c(cc1Cc2cc(c(cc2Cl)Cl)C)Cl)Cl     7.260
#121107-77-5 c1cc(cc(c1Cc2cc(c(cc2C)Cl)Cl)Cl)Cl     7.410
*121107-83-3 c1cc(c(c(c1)Cl)Cc2cc(c(cc2C)Cl)Cl)Cl     7.150
-121284-18-2 O(c1ccc(OCCOCCOC)cc1)CCOCCOC     0.760
+121284-19-3 O(c1cccc(OCCOCCOC)c1)CCOCCOC     0.860
+121284-20-6 O1c3ccccc3(OCCOCCOCCOCCOCCOCCOCCOc2ccccc2(OCCOCCOCCOCCOCCOCCOCC1))     0.520
#121325-44-8 O=C(OC)c2cc(Oc1cc(ccc1Cl)C(F)(F)F)ccc2[N+](=O)[O-]     4.210
*121353-89-7 O=C1NC(=O)N(C=C1C)C2OC(CO)CC2(F)    -0.440
-121508-87-0 O=C(NCCNCC(O)OCc1ccccc1)Cc2ccccc2     1.050
+121508-88-1 O=C(NCCNCC(O)COCc1ccccc1)C(C)C     0.630
+121508-89-2 OC(COCCc1ccccc1)CNC(C)(C)C     2.520
-121508-90-5 O=C(NCCNCC(O)COCCc1ccccc1)Cc2ccccc2     1.240
+121508-91-6 O=C(NCCNCC(O)COCCc1ccccc1)C(C)C     0.950
+121508-92-7 O=C(NCCNCC(O)COCCCc1ccccc1)Cc2ccccc2     1.620
-121508-93-8 O=C(NCCNCC(O)COCCCc1ccccc1)C(C)C     1.250
#121508-94-9 OC(COCCOc1ccccc1)CNC(C)(C)C     2.350
+121508-95-0 O=C(NCCNCC(O)COCCOc1ccccc1)Cc2ccccc2     0.750
-121508-96-1 O=C(NCCNCC(O)COCCOc1ccccc1)C(C)C     0.480
-121508-97-2 O=C(NCCNCC(O)COCC=Cc1ccccc1)Cc2ccccc2     1.760
-121508-98-3 O=C(NCCNCC(O)COCC=Cc1ccccc1)C(C)C     0.510
-121509-02-2 O=C(NCCNCC(O)COC2c1ccccc1CCC2)Cc3ccccc3     1.680
-121509-03-3 O=C(NCCNCC(O)COC2c1ccccc1CCC2)C(C)C     1.990
+121552-61-2 n1c(nc(cc1C)C2CC2)Nc3ccccc3     4.000
*121588-32-7 N#Cc2cc3ccccc3(nc2(Nc1c(cc(cc1C(F)(F)F)[N+](=O)[O-])[N+](=O)[O-]))     3.880
+121776-33-8 O=C(N1CC(OC1(C)C)c2occc2)C(Cl)Cl     2.120
+121788-14-5 O=C(OC)c1ccc(F)c(c1)NC(=O)N(C(=O)NC)C     2.280
+121788-15-6 O=C(Nc1cc(ccc1(F))[N+](=O)[O-])N(C(=O)NC)C     2.300
-121788-16-7 O=C(Nc1cc(ccc1(F))S(=O)(=O)C(C)C)N(C(=O)NC)C     1.870
#121822-75-1 O=C(N)NS(=O)(=O)Cc1ccccc1     0.240
#121822-76-2 O=C(NC)NS(=O)(=O)Cc1ccccc1     0.540
*121822-77-3 O=C(NS(=O)(=O)Cc1ccccc1)N(C)C     0.540
#121822-78-4 O=C(NC)N(C)S(=O)(=O)Cc1ccccc1     1.180
#121822-79-5 O=C(NC)NS(=O)(=O)c1cnccc1    -0.450
*121822-80-8 O=C(NC)N(C)S(=O)(=O)c1cnccc1     0.420
+121892-98-6 O=C1N=C(N=CN(C)C)C=CN1C2OC(CO)CC2    -0.950
-122009-33-0 O=C2NN(C=NNc1ccccc1)C(C)(C)C2     0.260
+122224-71-9 O=C1OC(CN1CC)C(O)C(NC(=O)C(NC(=O)C(CC(=O)N2CCOCC2)Cc3ccccc3)Cc4nc[nH]c4)CC5CCCCC5     2.200
-122224-80-0 O=C1OC(CN1CC)C(O)C(NC(=O)C(NC(=O)C(CC(=O)N(C)CCO)Cc2ccccc2)Cc3nc[nH]c3)CC4CCCCC4     1.940
#122224-83-3 O=C1OC(CN1CC)C(O)C(NC(=O)C(NC(=O)C(CC(=O)N2CC(OCOC)C(OCOC)C2)Cc3ccccc3)Cc4nc[nH]c4)CC5CCCCC5     2.310
-122224-84-4 O=C1OC(CN1CC)C(O)C(NC(=O)C(NC(=O)C(CC(=O)N(C)CCOCOCCOC)Cc2ccccc2)Cc3nc[nH]c3)CC4CCCCC4     2.210
+122224-98-0 O=C1OC(CN1CC)C(O)C(NC(=O)C(NC(=O)C(c2ccccc2)CC(=O)N3CCOCC3)Cc4ncsc4)CC5CCCCC5     2.830
*122224-99-1 O=C1OC(CN1CC)C(O)C(NC(=O)C(NC(=O)C(CC(=O)N2CCOCC2)Cc3ccccc3)Cc4n[nH]cc4)CC5CCCCC5     2.490
+122225-00-7 O=C1OC(CN1CC)C(O)C(NC(=O)C(NC(=O)C(CC(=O)N2CCOCC2)Cc3ccccc3)Cc4cccs4)CC5CCCCC5     3.590
+122266-90-4 O=S(=O)(N)c2cc1cc(CNCCOC)sc1s2     0.320
+122266-93-7 O=S(=O)(N)c2cc1cc(CNCCO)sc1s2    -0.720
-122266-99-3 O=S(=O)(N)c2cc1cc(CNCCSC)sc1s2     1.180
-122267-01-0 O=S(C)CCNCc2cc1cc(sc1s2)S(=O)(=O)N    -0.440
#122321-30-6 O=S(=O)(N)c1oc3c(c1)cc(CN2CCOCC2)s3     0.880
+122321-32-8 O=S(=O)(N)c1oc2c(c1)cc(CNCCF)s2     0.340
#122453-73-0 N#Cc2c(c1ccc(cc1)Cl)n(c(c2Br)C(F)(F)F)COCC     4.830
-122568-02-9 O=C1NC(C=CN1C2OC(C=C2)CO)=S    -0.280
*122568-03-0 O=C1NC(C(=CN1C2OC(CO)CC2)C)=S     0.440
+122568-04-1 O=C1NC(C=CN1C2OC(CO)CC2)=S    -0.210
*122970-35-8 OCC3OC(n2cnc1c2(nc(nc1Cl)N))CC3     0.210
#123045-56-7 O=S(=O)(N)c1cccc(c1)C(C)C     1.810
#123045-57-8 O=S(=O)(N)c1cccc(OCCCC)c1     2.060
+123045-58-9 O=[N+]([O-])c1cc(ccc1(OCCCCCC))S(=O)(=O)N     2.990
+123063-34-3 Oc1ccc(c(O)c1)CCCCCCCCCCCCC     6.840
+123063-36-5 Oc1ccc(cc1(O))CCCCCCCCCCC     6.970
-123134-25-8 OC2(c1cccc(OC)c1)(CCCCC2(CN(C)C))     2.570
+123162-04-9 O=C(OCCN1CCOCC1)Nc2ccccc2(OC)     1.730
+123162-05-0 O=C(OCCN1CCOCC1)Nc2cccc(OC)c2     2.190
+123162-06-1 O=C(OCCN1CCOCC1)Nc2ccc(OC)cc2     1.700
-123162-07-2 O=C(OCCN1CCOCC1)Nc2ccccc2(OCC)     2.270
-123162-08-3 O=C(OCCN1CCOCC1)Nc2cccc(OCC)c2     2.500
+123162-09-4 O=C(OCCN1CCOCC1)Nc2ccc(OCC)cc2     2.180
+123297-69-8 O=C(Oc1ccc2OCOc2(c1))N(C)SN(C(=O)OCCCCCCCCCCCC)C     7.390
-123331-83-9 O=CC1=CC2c3c(O)cc(cc3(OC(C)(C)C2(CC1)))C(C)(C)CCCCCC     8.030
+123331-84-0 Oc1cc(cc2OC(C)(C)C3CCC(=CC3(c12))CO)C(C)(C)CCCCCC     7.830
+123643-51-6 O=C1C=C3C(=CC=C1SC)c2c(OC)c(OC)c(O)cc2CCC3(NC(=O)C(F)(F)F)     2.610
#123692-64-8 Fc1ccccc1C3OCC4ON=C(c2ccccc2)C4(CO3)     2.900
+123692-66-0 FC(F)(F)c1ccccc1C3OCC4ON=C(c2ccccc2)C4(CO3)     4.310
#123750-56-1 N=1OC3COC(OCC3(C=1c2ccccc2))c4ccccc4C     2.720
-123822-90-2 O=C(O)C5=C(C)CSC4N5(C(=O)C4(NC(NC(=O)C1=NN(C(=O)NC1(=O))c2ccccc2)c3ccc(O)cc3))     1.260
-123822-92-4 O=C(O)C5=C(C)CSC4N5(C(=O)C4(NC(=O)C(NC(=O)C1=NN(C(=O)NC1(=O))c2ccc(cc2)S(=O)(=O)N)c3ccc(O)cc3))    -0.390
-123953-16-2 O=Cc1no[n+]([O-])c1C     1.020
+123953-17-3 O=Cc1c(no[n+]1([O-]))C     1.290
-124050-99-3 O=C3OC(c1ccccc1)(c2ccccc2)CC(=O)C3C(=NOCC)CCC     4.750
+124051-00-9 O=C1OC(C(=CC)C)(C)CC(=O)C1C(=NOCC)CCC     3.400
#124076-66-0 O(c1ccc(c(c1Cl)Cl)Cl)c2c(ccc(c2Cl)Cl)Cl     6.470
*124424-25-5 O=C1C=CN(C(=O)N1)C2OC(CO)CC2(F)    -0.870
#124497-72-9 OC1(OCCN(C)C1)(c2ccccc2)     1.540
*124497-73-0 OC1(OC(C)CN(C)C1)(c2ccccc2)     1.790
+124497-74-1 OC1(OCCN(C)C1)(c2ccc(cc2)Br)     1.570
#124497-75-2 OC1(OCCN(C)C1(C))(c2ccccc2)     1.920
-124497-77-4 OC2OCCN(C)C2(c1ccccc1)     0.990
+124497-78-5 FC(F)(F)c1cccc(c1)C2(O)(OCCN(C)C2)     1.390
#124497-80-9 O1CCN(C)CC1(OCCC)c2ccccc2     2.130
+124497-81-0 O(CC=C)C1(OCCN(C)C1)(c2ccccc2)     2.090
+124497-82-1 C#CCOC1(OCCN(C)C1)(c2ccccc2)     1.870
#124497-83-2 O(CC)C1(OCCN(C)C1(C))(c2ccccc2)     2.270
-124497-85-4 O1CCN(C)CC1(OCCCC)c2ccccc2     2.230
+124497-86-5 O1CCN(C)CC1(OCC(C)C)c2ccccc2     2.170
*124700-70-5 O=C1C=CN=C(N1)SC     0.220
*124725-22-0 O=C(NCC)c1cccn1C     1.090
*124802-88-6 O=C(O)CCSC1=NS(=O)(=O)c2ccccc2(N1)     0.660
#124802-90-0 O=C(O)CCSC1=NS(=O)(=O)c2cc(c(cc2(N1))Cl)Cl     1.810
-124802-91-1 O=C(O)CCSC1=NS(=O)(=O)c2cc(ccc2(N1))Br     1.770
#124802-92-2 O=C(O)CCSC1=NS(=O)(=O)c2cc(cc(c2(N1))Br)Br     2.040
#124802-93-3 O=C(O)CCSC1=NS(=O)(=O)c2ccc(cc2(N1))C     1.160
#124840-52-4 O=C(NCC1N(CCF)CCC1)c2c(O)c(cc(c2(OC))Cl)Cl     3.660
#124850-85-7 O=C(O)CCSC1=NS(=O)(=O)c2ccc(cc2(N1))Cl     1.600
+124850-87-9 O=C(O)CCSC1=NS(=O)(=O)c2ccc(OC)cc2(N1)     0.960
*124850-88-0 O=C(O)CCSC1=NS(=O)(=O)c2ccc(cc2(N1))C(F)(F)F     1.960
*124897-29-6 O=C(OCOC(=O)C)C1=CN(c2nc(ccc2(C1(=O)))C)CC     1.210
*124897-30-9 O=C(OCOC(=O)CC)C1=CN(c2nc(ccc2(C1(=O)))C)CC     1.700
+124979-37-9 O=C(OCCCCCCC)C1=CC(=O)NC(=O)N1     2.150
#125111-04-8 O=C1NC(=O)N(C=C1(F))Cc2ccc(cc2)C     1.500
*125111-05-9 O=C1NC(=O)N(C=C1(F))c2ccc(cc2Cl)Cl     1.960
*125116-23-6 OC3(Cn1ncnc1)(C(Cc2ccc(cc2)Cl)CCC3(C)(C))     3.930
*125225-28-7 OC3(Cn1ncnc1)(C(Cc2ccc(cc2)Cl)CCC3(C(C)C))     4.210
+125306-83-4 O=C(n1nc(nc1)S(=O)(=O)c2c(cc(cc2C)C)C)N(CC)CC     3.210
#125328-80-5 O=C(Nc1ccc(c(c1C)Cl)Br)C     2.690
*125476-98-4 O=C(c1ccccc1C)CCN2CCCCC2     3.540
-125573-05-9 O=C2c1[nH]cnc1N(C(=O)N2C)CC     0.520
*125603-72-7 O=C(OCc1ccccc1)C3C(C=C2C(=O)SCC2)C3(C)(C)     4.020
-125757-81-5 O=C1C=CN(C=C1(O))CC    -0.400
+126055-13-8 O=C1C=CN(C(=C1(O))CC)CCO    -0.660
+126055-14-9 O=C1C=CN(C(=C1(O))CC)CCOC     0.040
-126479-61-6 O=NN(C(=O)NC1C(O)OC(CO)C(O)C1(O))C2CC(C)(C)N(=O)C2(C)(C)     1.810
+126479-63-8 O=NN(C(=O)NC1C(OC(=O)C)OC(COC(=O)C)C(OC(=O)C)C1(OC(=O)C))C2CC(C)(C)N(=O)C(C)(C)C2     2.270
-126479-64-9 O=NN(C(=O)NC1C(OC(=O)C)OC(COC(=O)C)C(OC(=O)C)C1(OC(=O)C))C2CC(C)(C)N(=O)C2(C)(C)     2.250
#126502-17-8 FC3CC(OC3(n2cnc1c(ncnc12)NC))CO     0.270
*126585-48-6 O=S(=O)(OCCC[Se]CCCOS(=O)(=O)C)C     0.380
+126801-58-9 O=C(Nc1nc(OC)cc(n1)OC)NS(=O)(=O)Oc2ccccc2(OCC)     2.890
-126813-40-9 O=[N+]([O-])c1cc(ccc1C([N+](=O)[O-])(C)C)S(=O)(=O)N(C)CCN(C)C     1.420
-127025-29-0 O=S(=O)(N)c2cc1c(cc(CNCCOC)s1)s2     0.510
#127142-14-7 n1ccccc1C(=NNC(NNC(Nc2ccccc2Cl)=S)=S)C     2.670
+127356-05-2 O=S(c3ccc(c1nc2ncc(N)cc2([nH]1))c(OC)c3)C     0.330
#127356-43-8 n1cc(N)cc2[nH]c(nc12)c3ccc(OC)cc3(OC)     1.620
#127390-68-5 O=C(OC)c1c([nH]c(c1(C(=O)OC))C)c2nc(ccc2)Cl     2.650
+127592-40-9 O=C1NC(=O)N(C=C1Cl)C2OC(CO)CC2    -1.110
+127640-90-8 O=C(NC(c1ccc(cc1)Cl)C)C2(CC)(C(C)C2(Cl)Cl)     4.260
+127697-59-0 O=C(OCCOCn2cnc1C(=O)NC(=Nc12)N)CCCC     0.370
-127792-23-8 O=C(O)Cc2ccccc2(Nc1c(cccc1Br)Cl)     4.640
+127792-24-9 O=C(O)Cc2ccccc2(Nc1c(cccc1I)Cl)     4.800
-127792-31-8 O=C(O)Cc2ccccc2(Nc1cc(ccc1Cl)Cl)     4.940
+127792-33-0 O=C(O)Cc2ccccc2(Nc1ccc(c(c1)Cl)Cl)     4.900
*127836-03-7 O=C(Nc1cc(c(F)c(c1(F))Cl)Cl)C     2.900
#127944-47-2 O=C1OC(CN1CC)C(O)C(NC(=O)C(NC(=O)C(NC(=O)C(C)C)Cc2ccc(OC)cc2)Cc3nc[nH]c3)CC4CCCCC4     2.850
#127944-48-3 O=C1OC(CN1CC)C(O)C(NC(=O)C(NC(=O)C(NC(=O)N2CCOCC2)Cc3ccc(OC)cc3)Cc4nc[nH]c4)CC5CCCCC5     2.110
#127944-49-4 O=C1OC(CN1CC)C(O)C(NC(=O)C(NC(=O)C(NC(=O)N2CC(O)C(O)C2)Cc3ccc(OC)cc3)Cc4nc[nH]c4)CC5CCCCC5     1.220
*127944-50-7 O=C1OC(CN1CC)C(O)C(NC(=O)C(NC(=O)C(NC(=O)N(C)CC(O)CO)Cc2ccc(OC)cc2)Cc3nc[nH]c3)CC4CCCCC4     1.420
-127944-51-8 O=C1OC(CN1CC)C(O)C(NC(=O)C(NC(=O)C(CC(=O)N(C)CCOC)Cc2ccccc2)Cc3nc[nH]c3)CC4CCCCC4     2.450
*127944-52-9 O=C1OC(CN1CC)C(O)C(NC(=O)C(NC(=O)C(NC(=O)N(C)CCOCOC)Cc2ccc(OC)cc2)Cc3nc[nH]c3)CC4CCCCC4     2.300
#127944-53-0 O=C1OC(CN1CC)C(O)C(NC(=O)C(NC(=O)C(CC(=O)N(C)CCOCOC)Cc2ccccc2)Cc3nc[nH]c3)CC4CCCCC4     2.490
*127944-54-1 O=C1OC(CN1CC)C(O)C(NC(=O)C(NC(=O)C(NC(=O)N(C)CCOCOCCOC)Cc2ccc(OC)cc2)Cc3nc[nH]c3)CC4CCCCC4     2.030
-127944-55-2 O=C1OC(CN1CC)C(O)C(NC(=O)C(NC(=O)C(NC(=O)N2CC(OCOC)C(OCOC)C2)Cc3ccc(OC)cc3)Cc4nc[nH]c4)CC5CCCCC5     2.060
#127944-56-3 O=C1OC(CN1CC)C(O)C(NC(=O)C(NC(=O)C(NC(=O)N2CC(OCOCCOC)C(OCOCCOC)C2)Cc3ccc(OC)cc3)Cc4nc[nH]c4)CC5CCCCC5     1.670
+127944-57-4 O=C1OC(CN1CC)C(O)C(NC(=O)C(NC(=O)C(CC(=O)N2CC(OCOCCOC)C(OCOCCOC)C2)Cc3ccccc3)Cc4nc[nH]c4)CC5CCCCC5     1.870
-128104-25-6 Fc1ccc(cc1)C(O)(c2ccc(cc2)Br)Cn3cncc3     3.420
-128104-27-8 Fc1ccc(cc1)C(O)(c2ccc(F)cc2)C(n3cncc3)C     3.130
*128348-32-3 O=S(=O)(N)c1cc(cs1)S(=O)(=O)c2ccc(cc2)C     1.630
*128348-34-5 O=S(=O)(N)c1occ(c1)S(=O)(=O)c2ccc(cc2)C     1.490
#128348-35-6 O=S(=O)(N)c1occ(c1)S(=O)(=O)c2ccc(OC)cc2     1.170
#128348-42-5 O=S(=O)(N)c1cc(cs1)S(=O)(=O)c2ccc(O)cc2     1.110
*128348-43-6 O=S(=O)(N)c1cc(cs1)S(=O)(=O)c2cccc(O)c2     1.400
-128348-44-7 O=S(=O)(N)c1occ(c1)S(=O)(=O)c2ccc(O)cc2    -0.100
+128496-09-3 O=C1N=C(N)C(F)=CN1C2OC(CO)CC2(F)    -0.920
*128639-02-1 O=C(OCC)C(Cc1cc(c(F)cc1Cl)N2N=C(N(C2(=O))C(F)F)C)Cl     3.360
*128887-24-1 N#Cc1cc(cnc1(OCC))c2ccncc2     2.590
#128887-26-3 N#Cc1cc(c(nc1(OC))C)c2ccncc2     2.410
*129016-38-2 O=C1C=CC(O)=NN1    -0.900
*129309-69-9 O=C(O)COc1ccc(c(c1)Br)Cl     2.750
-129625-27-0 O=C(OCOC(=O)CC)c2cc(c(cc2(NCc1occc1))Cl)S(=O)(=O)N     2.900
+129865-48-1 OCCN2CC=C(c1ccccc1)CC2     2.000
#130179-73-6 O=C(N)c3ccc(c1nc2cnccc2([nH]1))c(OC)c3     1.180
*130292-50-1 N1=C(OC(C1)COc2cccc(c2)N(C)C)N     1.400
*130292-52-3 N1=C(OC(C1)COc2ccc(cc2)N3CCOCC3)N     0.600
-130336-12-8 O=C(NCCCN1CCOCC1)C(CC(O)C(NC(=O)C(NC(C(=O)N2CCC(OCOC)CC2)Cc3ccccc3)CCCC)CC4CCCCC4)C(C)C     4.500
+130778-40-4 OC3CC4C(C)C(OCC)OC1OC2(OOC14(C(CC2)C3(C)))(C)     2.040
-130778-42-6 OC1CC4(OOC23(C(OC(OCC)C(C)C3(CCC(C)C12))O4))C     2.700
-130778-43-7 OCC3CCC4C(C)C(OCC)OC1OC2(OOC14(C3(CC2)))(C)     2.080
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#130787-07-4 O=C(Nc1ccc2nn(nc2(c1))C3CCCC3)CCl     2.780
#130787-08-5 O=C(Nc1ccc2nn(nc2(c1))C3CCCC3)C(Cl)Cl     3.400
*130787-09-6 O=C(Nc1ccc2nn(nc2(c1))C3CCCC3)C(Cl)(Cl)Cl     4.120
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#130817-99-1 O=C(OC1CCCCC1)n2cnc(c2)CC(NC(=O)C3NC(=O)CC3)C(=O)N4CCCC4(C(=O)N)     0.600
#130818-00-7 O=C(OCc1ccccc1)n2cnc(c2)CC(NC(=O)C3NC(=O)CC3)C(=O)N4CCCC4(C(=O)N)    -0.110
#130892-66-9 O(c1ccc(c(c1)Cl)Cl)c2c(cccc2Cl)Cl     5.700
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#131042-60-9 O=C1N(O)C(=O)C2(C1)(CCCC2)    -0.260
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#131073-11-5 n1ccc2oc(nc2(c1))c3ccc(OC)cc3(OC)     2.420
#131138-20-0 O(c1cc(c(c(c1)Cl)Cl)Cl)c2cc(c(cc2Cl)Cl)Cl     7.110
#131138-21-1 O(c1cc(ccc1Cl)Cl)c2cc(c(cc2Cl)Cl)Cl     6.220
#131229-37-3 O=C1c3ccccc3(N=C2N1CN(C)C2C)     0.850
*131229-38-4 O=C1c3ccccc3(N=C2N1CN(CC)C2C)     1.020
#131229-39-5 O=C1c3ccccc3(N=C2N1CN(CCC)C2C)     1.400
#131229-40-8 O=C1c3ccccc3(N=C2N1CN(CCCC)C2C)     1.600
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#131229-43-1 O=C1c4ccccc4(N=C3N1CN(Cc2ccccc2)C3C)     1.720
#131229-44-2 O=C1c4ccccc4(N=C3N1CN(c2ccccc2)C3C)     1.790
#131229-45-3 O=C1c4ccccc4(N=C3N1CN(c2ccc(OC)cc2)C3C)     1.730
*131229-46-4 O=C1c4ccccc4(N=C3N1CN(c2ccc(cc2)C)C3C)     2.160
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#131402-51-2 O=C(OCn2ncc1C(=O)NC=Nc12)c3ccc(cc3)CN(C)C     1.050
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#131524-16-8 O=C1C=C(OC(=C1(O))CCCC)C     1.920
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#132194-21-9 Fc3nc(nc1c3(ncn1C2OC(CO)CC2))N    -0.050
*132194-23-1 OCC3OC(n2cnc1c2(nc(nc1I)N))CC3     0.520
#132194-24-2 Fc3ncnc1c3(ncn1C2OC(CO)CC2)     0.000
*132194-25-3 OCC3OC(n2cnc1c2(ncnc1Br))CC3     0.350
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#132296-15-2 Oc1cc(ccc1C2CC(O)CCC2(CCCCO))C(C)(C)CCCCCC     6.680
#132296-16-3 Oc1cc(ccc1C2CCCC(O)C2)C(C)(C)C     4.050
#132296-17-4 Oc1cc(ccc1C2CCCC(O)C2)C(C)(C)CC     4.320
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*132453-02-2 c1ccc2c(c1)CC3CCCC(C)C23(NCC)     3.800
#132453-06-6 O(c1ccc2c(c1)C3(NC)(CCCCC3(CC2)))C     3.750
#132453-23-7 O2c1ccccc1C3(NC)(CCCCC3(C2))     3.310
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#132483-34-2 O=C(O)C(c1ccc(c(F)c1)c2nccs2)C     3.140
#132483-36-4 O=C(O)C(c1ccc(c(c1)C)c2nccs2)C     3.060
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#132483-43-3 O=C(O)C(c1ccc(cc1)c2ncc(C)s2)C     3.150
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*132483-45-5 O=C(O)C(c1ccc(cc1)c2nc(cs2)C(F)(F)F)C     3.780
#132483-46-6 O=C(O)C(c1ccc(cc1)c2nc(c(C)s2)C)C     3.360
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#132483-51-3 O=C(O)C(c1ccc(cc1)c2nc(cs2)C(=O)NC)C     2.450
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#132483-61-5 O=C(O)C(c1ccc(cc1)c2nc(cs2)C(=O)C)C     2.650
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#132722-91-9 FC3CC(OC3(n2cnc1c(nc(nc12)C)N))CO     0.120
#132722-92-0 FC3CC(OC3(n2cnc1c(nc(nc12)C)NC))CO     0.640
#132722-93-1 O=C(Nc3ncnc1c3(ncn1C2OC(CO)CC2(F)))c4ccccc4     0.730
#132722-94-2 FC3CC(OC3(n1c2ncnc(N)c2(nc1C)))CO     0.100
-132722-95-3 FC3CC(OC3(n2cnc1c2(ncnc1Cl)))CO     0.320
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*132786-14-2 N1=C(OC(C1)CN3CCN(c2ccc(OC)cc2)CC3)N     0.680
#132899-69-5 O=C(Nc1cc(ccc1(OCC))[N+](=O)[O-])CC     1.850
*132911-42-3 O=C(NC)c1ccc[nH]1     0.420
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#134917-52-5 O=C(O)CCSC1=NS(=O)(=O)c2cc(ccc2(N1))Cl     1.430
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#135733-30-1 [O-][n+]2onc(c1ccccc1)c2CO     1.770
#135733-31-2 [O-][n+]2onc(c2(c1ccccc1))CO     1.640
#135733-32-3 OCc1nonc1c2ccccc2     1.920
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#135832-36-9 O=C(OCCS(=O)(=O)c1ccc(s1)S(=O)(=O)N)C     0.110
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*135832-43-8 O=C(OC)c1cc(ccc1S(=O)(=O)CCO)S(=O)(=O)N    -0.470
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*135832-45-0 O=S(=O)(N)c1ccc(c(N)c1)S(=O)(=O)CCO    -0.600
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#135832-47-2 O=C(OCCCc1ccc(cc1)S(=O)(=O)N)C     0.980
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#135832-51-8 O=C(OCCCCCc1ccc(cc1)S(=O)(=O)N)C     1.860
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+136309-03-0 n1cc(nc(c1)Cl)OCCC     2.710
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#136309-07-4 N#Cc1nc(OC)cnc1     0.950
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*136309-10-9 O=C(OCC)c1nc(cnc1)N(C)C     1.240
#136309-11-0 n1cc(ncc1OCC)Cl     1.990
*136309-12-1 O=C(Nc1ncc(nc1)Cl)C     0.560
#136309-13-2 n1cc(ncc1N(C)C)Cl     1.700
+136309-14-3 n1cc(ncc1OC)N(C)C     1.650
*136389-76-9 O=[N+]([O-])c3c(nn(c1ccccc1)c3(Nc2ccc(cc2)C))C     3.430
*136389-77-0 O=[N+]([O-])c3c(nn(c1ccccc1)c3(Nc2cccc(c2)C))C     3.250
*136389-80-5 O=[N+]([O-])c1ccc(cc1)Nc3c(c(nn3(c2ccccc2))C)[N+](=O)[O-]     2.780
#136389-87-2 O=[N+]([O-])c3c(nn(c1ccccc1)c3(Nc2ccc(cc2)C(F)(F)F))C     3.890
#136426-54-5 O=C2c4cc(F)ccc4(N=C(n1ncnc1)N2c3ccc(cc3Cl)Cl)     3.240
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+136832-86-5 O=C(Oc1cccc(c1)C2(C(=O)CC)(CCN(C)CC2))OCCCC     2.420
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*136944-22-4 O=C(C=Cc1ccc(O)c(O)c1)Nc2ccc(OC)c(OC)c2     2.300
#136944-23-5 O=C(C=Cc1ccc(O)c(O)c1)NCc2ccc(OC)c(OC)c2     1.990
#136944-24-6 O=C(C=Cc1ccc(O)c(O)c1)NCCc2ccc(OC)c(OC)c2     2.070
#136944-25-7 O=C(C=Cc1ccc(O)c(O)c1)CCC     2.610
+136944-37-1 O=C(C=COc1ccc(O)c(O)c1)NCCCCCC     3.360
+136944-43-9 Oc1cc2ccc(cc2(cc1(O)))CC     3.250
#136944-48-4 O=C(NCCCC)c1ccc2cc(O)c(O)cc2(c1)     2.720
+136944-52-0 Oc1cc2ccc(OCC)cc2(cc1(O))     2.700
#136991-36-1 O=C(OC(C)C)CS(=O)(=O)c1ccc(cc1)Cl     2.040
-137057-42-2 O=C(OCC3OC(n2cnc1c(ncnc12)OC)C(OC(=O)CC)C3(OC(=O)CC))CC     2.750
+137057-43-3 O=C(OCC3OC(n2cnc1c(ncnc12)OC)C(OC(=O)CCC)C3(OC(=O)CCC))CCC     4.070
-137057-45-5 O=C(OCC3OC(n2cnc1c(ncnc12)OC)C(OC(=O)C(C)C)C3(OC(=O)C(C)C))C(C)C     3.960
-137057-57-9 O=C(OC1C(OC(CO)C1(OC(=O)CCCC))n3cnc2c(ncnc23)OC)CCCC     3.830
-137057-62-6 O=C(OC1C(OC(CO)C1(OC(=O)C(C)(C)C))n3cnc2c(ncnc23)OC)C(C)(C)C     3.610
+137057-67-1 O=C(OC2C(OC(CO)C2(OC(=O)Cc1ccccc1))n4cnc3c(ncnc34)OC)Cc5ccccc5     3.480
+137057-69-3 O=C(OCC3OC(n2cnc1c(ncnc12)OC)C(OC(=O)CCCC)C3(O))CCCC     3.580
+137057-71-7 O=C(OCC3OC(n2cnc1c(ncnc12)OC)C(OC(=O)C(C)(C)C)C3(O))C(C)(C)C     3.400
+137057-72-8 O=C(OCC4OC(n2cnc1c(ncnc12)OC)C(OC(=O)c3ccccc3)C4(O))c5ccccc5     3.390
-137057-73-9 O=C(OCC4OC(n2cnc1c(ncnc12)OC)C4(OC(=O)c3ccc(OC)cc3))c5ccc(OC)cc5     3.650
+137103-53-8 Fc1ccc(cc1)C(O)(c2ccc(cc2)c3ccncc3)Cn4cncc4     2.470
+137103-54-9 Fc1ccc(cc1)C(O)(c2ccc(cc2)c3ncccc3)Cn4cncc4     3.580
+137103-55-0 Fc1ccc(c(F)c1)C(O)(c2ccc(cc2)c3cnccc3)Cn4cncc4     3.310
+137103-59-4 Fc1ccc(cc1)C(O)(c2cccc(c2)c3ccncc3)Cn4cncc4     2.910
#137103-63-0 OC(c1ccc(OC)cc1)(c2ccc(cc2)c3ccncc3)Cn4cncc4     3.550
+137103-64-1 OC(c1ccc(cc1)c2ccncc2)(c3ccc(cc3)Cl)Cn4cncc4     3.270
+137103-66-3 O=C(c1ccc(cc1)C(O)(c2ccc(cc2)c3ccncc3)Cn4cncc4)C     2.410
-137103-67-4 OC(c1ccc(cc1)c2ccncc2)(c3ccc(cc3)N(C)C)Cn4cncc4     3.290
-137103-74-3 OCc1ccc(cc1)C(O)(c2ccc(cc2)c3ccncc3)Cn4cncc4     2.400
-137128-33-7 Fc1ccc(c(F)c1)C(O)(c2ccc(cc2)c3ncccc3)Cn4cncc4     3.650
*137302-31-9 O=C(NC(C(=O)NC(COC(F)(F)C(=O)NCCN1CCOCC1)CC2CCCCC2)CC=C)C(NS(=O)(=O)N3CCOCC3)Cc4ccccc4     3.170
#137302-35-3 O=C(NC(C(=O)C(F)(F)C(=O)NCCN1CCOCC1)CC2CCCCC2)C(NC(=O)C(NS(=O)(=O)N3CCOCC3)Cc4ccccc4)CC=C     3.390
*137302-63-7 O=C(NC(C(=O)C(F)(F)C(=O)NCCN1CCOCC1)CC2CCCCC2)C(NC(=O)C(NS(=O)(=O)N3CCOCC3)Cc4ccc(OC)cc4)CC=C     2.730
+137429-62-0 O=C(NC(C(=O)C(F)(F)C(=O)NCCN1CCOCC1)CC2CCCCC2)C(NC(=O)C(NS(=O)(=O)N3CCN(C)CC3)Cc4ccccc4)CC=C     2.730
-137605-59-5 O=C(NC(C(=O)NCC(=O)NC(C(=O)NC(C)(C)C)C)C)C    -0.600
+137605-60-8 O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C)(C)C)C)C)C)C    -0.510
-137605-62-0 O=C(NC(C(=O)N1CCCC1(C(=O)NC(C(=O)NC(C)(C)C)C))C)C    -0.390
-137605-63-1 O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C)(C)C)C)Cc1ccccc1)C)C     1.010
-137605-64-2 O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C)(C)C)C)Cc2c[nH]c1ccccc12)C)C     1.260
-137605-65-3 O=C(O)CC(NC(=O)C(NC(=O)C)C)C(=O)NC(C(=O)NC(C)(C)C)C    -0.740
*138324-57-9 O=C(NCC)c1ccccc1(OCC)     2.400
#138324-58-0 O=C(c1ccccc1(OCC))N(C(C)C)C(C)C     3.000
#138568-62-4 O=C(O)C(c2ccc(c1nccs1)c(c2)Br)C     3.350
+138568-63-5 O=C(O)C(c1ccc(cc1)c2nc(cs2)C(C)C)C     4.290
#138568-64-6 O=C(O)C(c1ccc(cc1)c2nc(cs2)CC=C)C     4.110
*138568-65-7 O=C(O)C(c1ccc(cc1)c2nc(cs2)CO)C     2.250
#138568-66-8 O=C(O)C(c1ccc(cc1)c2nc(cs2)COC)C     2.560
*138568-67-9 O=C(O)C(c1ccc(cc1)c2ncc(CC)s2)C     3.720
#138568-68-0 O=C(O)C(c1ccc(cc1)c2nc(c(C)s2)CC)C     3.990
+138568-69-1 O=C(O)C(c1ccc(cc1)c3nc2c(CCCC2)s3)C     4.410
*138568-70-4 O=C(O)C(c1ccc(c(F)c1)c2nc(cs2)C)C     3.520
+138568-71-5 O=C(O)C(c1ccc(c(F)c1)c2nc(cs2)CC)C     4.160
+138568-72-6 O=C(O)C(c1ccc(c(F)c1)c2nc(cs2)C(C)C)C     4.620
-138568-73-7 O=C(O)C(c1ccc(c(F)c1)c2nc(cs2)CCCC)C     5.240
#138568-74-8 O=C(O)C(c1ccc(c(F)c1)c2ncc(C)s2)C     3.550
#138568-75-9 O=C(O)C(c1ccc(c(F)c1)c2ncc(CC)s2)C     4.100
*138568-76-0 O=C(O)C(c1ccc(c(F)c1)c2nc(c(C)s2)C)C     3.740
*138568-77-1 O=C(O)C(c1ccc(c(F)c1)c2nc(c(C)s2)CC)C     4.440
*138568-78-2 O=C(O)C(c2ccc(c1nc(cs1)C)c(c2)Cl)C     3.650
#138568-79-3 O=C(O)C(c2ccc(c1nc(cs1)CC)c(c2)Cl)C     4.280
#138568-80-6 O=C(O)C(c2ccc(c1nc(cs1)C(C)C)c(c2)Cl)C     4.780
-138568-81-7 O=C(O)C(c2ccc(c1nc(cs1)CCCC)c(c2)Cl)C     5.360
*138568-82-8 O=C(O)C(c2ccc(c1ncc(C)s1)c(c2)Cl)C     3.660
*138568-83-9 O=C(O)C(c2ccc(c1ncc(CC)s1)c(c2)Cl)C     4.390
#138568-84-0 O=C(O)C(c2ccc(c1nc(c(C)s1)C)c(c2)Cl)C     3.940
#138568-85-1 O=C(O)C(c2ccc(c1nc(c(C)s1)CC)c(c2)Cl)C     4.620
#138597-35-0 O=C1C=C(OC=C1(O))COCCCC     0.780
#138597-46-3 O=C1C=C(OC=C1(O))COCCC     0.300
+138686-07-4 O=C1NC(=O)N(C=C1Cl)C2OC(CO)CC2(F)    -0.280
+138771-70-7 O=C(N)C(NC(=O)C(NC(=O)C(NC(=O)C)Cc1ccccc1)Cc2ccccc2)Cc3ccccc3     2.300
+138771-71-8 O=C(N)C(N(C(=O)C(NC(=O)C(NC(=O)C)Cc1ccccc1)Cc2ccccc2)C)Cc3ccccc3     2.630
-138848-10-9 O=C1N=C(N=CN(C)C)C=CN1C2OC(CO)C(F)C2    -0.640
*138848-11-0 O=C2N=C(N=CN1CCOCC1)C=CN2C3OC(CO)C(O)C3    -1.540
*138848-12-1 O=C2N=C(N=CN1CCCC1)C=CN2C3OC(CO)C(O)C3    -1.020
-138848-13-2 O=C1N=C(N=CN(CC)CC)C=CN1C2OC(CO)C(O)C2    -0.590
#138848-15-4 O=C1N=C(N=CN(C(C)C)C(C)C)C=CN1C2OC(CO)C(O)C2     0.170
-138926-22-4 O=C(Oc1cc(OCC#C)c(cc1Cl)Cl)N2CCC(F)(F)CC2     3.570
*139326-34-4 O=C(OC(C)C)CSc1ccc(cc1)[N+](=O)[O-]     2.790
#139326-35-5 O=C(OC)CSc1ccc(cc1Cl)[N+](=O)[O-]     2.260
#139326-36-6 O=C(OC(C)C)CSc1ccc(cc1Cl)[N+](=O)[O-]     3.200
#139326-37-7 O=C(OC(C)C)CSc1ccccc1[N+](=O)[O-]     2.760
#139326-38-8 O=C(OC)CSc1ccc(cc1[N+](=O)[O-])Cl     2.240
*139326-39-9 O=C(OC(C)C)CS(=O)c1ccc(cc1)[N+](=O)[O-]     1.640
-139326-40-2 O=C(OC)CS(=O)c1ccc(cc1Cl)[N+](=O)[O-]     1.350
+139326-41-3 O=C(OC(C)C)CS(=O)c1ccc(cc1Cl)[N+](=O)[O-]     2.010
-139326-42-4 O=C(OC)CS(=O)c1ccccc1[N+](=O)[O-]     0.740
#139326-43-5 O=C(OC(C)C)CS(=O)c1ccccc1[N+](=O)[O-]     1.590
+139326-44-6 O=C(OC)CS(=O)c1ccc(cc1[N+](=O)[O-])Cl     1.290
-139326-45-7 O=C(OC(C)C)CS(=O)c1ccc(cc1[N+](=O)[O-])Cl     2.220
+139326-46-8 O=C(OC)CS(=O)c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]     0.630
#139326-47-9 O=C(OC(C)C)CS(=O)c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]     1.610
*139326-48-0 O=C(OC(C)C)CS(=O)(=O)c1ccc(cc1)[N+](=O)[O-]     1.800
#139326-49-1 O=C(OC)CS(=O)(=O)c1ccc(cc1Cl)[N+](=O)[O-]     1.450
#139326-50-4 O=C(OC(C)C)CS(=O)(=O)c1ccc(cc1Cl)[N+](=O)[O-]     2.400
#139326-51-5 O=C(OC(C)C)CS(=O)(=O)c1ccccc1[N+](=O)[O-]     1.720
#139326-52-6 O=C(OC(C)C)CS(=O)(=O)c1ccc(cc1[N+](=O)[O-])Cl     2.450
#139359-10-7 O=C(OC(C)C)CSc1ccc(cc1[N+](=O)[O-])Cl     3.000
*139359-11-8 O=C(OC(C)C)CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]     2.810
+139727-35-8 O=C2N(C)C1OC3(OOC14(C(C2)CCC(C)C4(CC3)))(C)     2.760
+139727-72-3 O=C2N(CCC)C1OC3(OOC14(C(C2)CCC(C)C4(CC3)))(C)     3.400
-139727-75-6 O=C(O)CN2C(=O)CC3CCC(C)C4CCC1(OOC34(C2(O1)))C     1.750
+139733-55-4 O=C(N)COc2ccc(OCCNCC(O)COc1ccccc1)cc2     1.100
#139733-59-8 O=C(NCCC)COc2ccc(OCCNCC(O)COc1ccccc1)cc2     2.400
+139733-61-2 O=C(NC(C)C)COc2ccc(OCCNCC(O)COc1ccccc1)cc2     2.400
-139733-77-0 O=C(NCCCO)COc2ccc(OCCNCC(O)COc1ccccc1)cc2     0.500
*139733-95-2 O=C(NCc1ccccc1)COc3ccc(OCCNCC(O)COc2ccccc2)cc3     3.200
*139734-21-7 O=C(N1CCCCC1)COc3ccc(OCCNCC(O)COc2ccccc2)cc3     2.600
#139734-30-8 O=C(N2Cc1ccccc1CC2)COc4ccc(OCCNCC(O)COc3ccccc3)cc4     3.600
+140111-43-9 n1ccc(cc1)C2=CCN(C)CC2     1.250
*140706-47-4 O=C(Nc1nonc1(N))C    -0.230
-140706-48-5 O=C(Nc1nonc1(N))c2ccccc2     1.410
-140706-49-6 n1onc(NCC)c1N     0.510
-141018-14-6 O=C1N=C(N=CN(CC)CC)C=CN1C2OC(CO)CC2    -0.060
#141018-15-7 O=C1N=C(N=CN(CCC)CCC)C=CN1C2OC(CO)CC2     0.950
#141018-16-8 O=C2N=C(N=CN1CCCCC1)C=CN2C3OC(CO)CC3     0.060
*141018-17-9 O=C2N=C(N=CN1CCOCC1)C=CN2C3OC(CO)CC3    -0.970
#141018-18-0 O=C2N=C(N=CN1CCCC1)C=CN2C3OC(CO)CC3    -0.470
#141018-19-1 O=C1N=C(N=CN(CC)CC)C=CN1C2OC(CO)C(F)C2     0.230
#141018-20-4 O=C1N=C(N=CN(CCC)CCC)C=CN1C2OC(CO)C(F)C2     1.350
#141018-21-5 O=C1N=C(N=CN(C(C)C)C(C)C)C=CN1C2OC(CO)C(F)C2     1.140
#141018-22-6 O=C2N=C(N=CN1CCCCC1)C=CN2C3OC(CO)C(F)C3     0.360
*141018-23-7 O=C2N=C(N=CN1CCOCC1)C=CN2C3OC(CO)C(F)C3    -0.680
#141018-24-8 O=C2N=C(N=CN1CCCC1)C=CN2C3OC(CO)C(F)C3    -0.160
*141043-80-3 O=C1N=C(N=CN(C(C)C)C(C)C)C=CN1C2OC(CO)CC2     0.720
+141112-29-0 O=C(c1cnoc1C2CC2)c3ccc(cc3S(=O)(=O)C)C(F)(F)F     2.320
+141249-30-1 O=C1N=C(N)C(=CN1C2OC(CO)CC2(F))Cl    -0.460
-141249-32-3 O=C1NC(=O)N(C=C1(F))C2OC(CO)CC2(F)    -0.720
-141605-11-0 O=C1C(=NN=C(N1(N))SC)C2CCOCC2     1.070
-141605-15-4 O=C1C(=NN=C(N1(NC))C)c2cccc(OCC)c2     1.910
-141605-16-5 O=C1C(=NN=C(N1(N))SC)c2cc(cc(c2)Cl)Cl     3.020
+141605-18-7 O=C1C(=NN=C(N1C)S)c2cc(cc(c2)Cl)Cl     3.430
+141605-19-8 O=C1C(=NN=C(N1(N))S)c2cc(cc(c2)Cl)Cl     2.670
-141627-87-4 O=C1C(=NN=C(NC)N1(N))c2cc(cc(c2)Cl)Cl     1.910
-141627-88-5 O=C1C(=NN=C(N1C)S)c2cccc(OCC)c2     2.670
+141627-90-9 O=C1C(=NN=C(N1C)S)c2ccc(OC(F)(F)F)c(c2)Cl     3.610
-142011-55-0 O=C(OCCC)n2c(nc1ccccc12)c3ncsc3     2.980
-142011-56-1 O=C(OCC(C)C)n2c(nc1ccccc12)c3ncsc3     3.460
-142312-58-1 O=C(Nc1ccc2nn(nc2(c1))C3CCCCC3)C(Cl)Cl     3.870
+142312-59-2 O=C(Nc1ccc2nn(nc2(c1))C3CCCCC3)c4ccccc4     4.450
+142312-60-5 O=C(Nc1ccc2nn(nc2(c1))C3CCCCC3)c4ccc(c(c4)Cl)Cl     5.850
+142312-61-6 O=C(Nc1ccc2nn(nc2(c1))C3CCCCC3)c4cc(OC)c(OC)c(OC)c4     4.450
+142312-62-7 O=C(Nc1ccc2nn(nc2(c1))C3CCCCC3)c4ccc(cc4)[N+](=O)[O-]     4.570
*142312-63-8 O=C(Nc1ccc2nn(nc2(c1))C)CCl     1.220
+142312-64-9 O=C(OCC)Nc1ccc2nn(nc2(c1))C     1.830
#142312-65-0 O=C(Nc1ccc2nn(nc2(c1))C)c3ccccc3     2.440
*142312-66-1 O=C(Nc1ccc2nn(nc2(c1))C)c3ccc(cc3)Cl     3.130
-142312-67-2 O=C(Nc1ccc2nn(nc2(c1))C)c3ccc(cc3)[N+](=O)[O-]     2.530
+142312-68-3 O=C(Nc1ccc2nn(nc2(c1))C)c3cc(OC)c(OC)c(OC)c3     2.380
#142459-58-3 O=C(N(c1ccc(F)cc1)C(C)C)COc2nnc(C(F)(F)F)s2     3.200
*142472-21-7 O=C(NCC)c1cocc1     0.720
+142657-44-1 Fc1ccc(c(F)c1)C(O)(c2cccc(c2)Br)Cn3cncc3     3.600
-142657-45-2 OC(c1ccccc1)(c2ccc(cc2)Br)Cn3cncc3     3.350
+142657-51-0 O=C(Oc1ccc(cc1)C(O)(c2ccc(cc2)c3ccncc3)Cn4cncc4)C     2.610
+142657-52-1 OC(c1ccc(cc1)c2ccncc2)(c3ccc(cc3)C(OC)(OC)C)Cn4cncc4     3.450
-142657-53-2 Oc1ccc(cc1)C(O)(c2ccc(cc2)c3ccncc3)Cn4cncc4     2.490
+142657-54-3 Fc1ccc(cc1)C(O)(c2ccc(cc2)c3ccncc3)CN4CCCC4     3.840
#142688-52-6 O=C(NCCNc1nc(n[nH]1)N)C(CC(O)C(NC(=O)C(NC(C(=O)N2CCC(OCOC)CC2)Cc3ccccc3)CCCC)CC4CCCCC4)C(C)C     4.200
-142698-98-4 Fc1ccc(cc1)C(O)(c2ccc(cc2)c3ccncc3)CN4CCOCC4     2.820
+142707-91-3 O=C(NCCCNC(=O)C(CC(O)C(NC(=O)C(OC(C(=O)N1CCC(OCOC)CC1)Cc2ccccc2)CCCC)CC3CCCCC3)C(C)C)C     4.300
+142707-93-5 O=C(N)NCCCNC(=O)C(CC(O)C(NC(=O)C(OC(C(=O)N1CCC(OCOC)CC1)Cc2ccccc2)CCCC)CC3CCCCC3)C(C)C     4.200
+142708-11-0 N#CN=C(NC)NCCCNC(=O)C(CC(O)C(NC(=O)C(OC(C(=O)N1CCC(OCOC)CC1)Cc2ccccc2)CCCC)CC3CCCCC3)C(C)C     4.400
*142708-13-2 O=C(NC(CC1CCCCC1)C(O)CC(C(=O)NCCCNc2nc(n[nH]2)N)C(C)C)C(OC(C(=O)N3CCC(OCOC)CC3)Cc4ccccc4)CCCC     4.300
*142978-29-8 O=[N+]([O-])c2cnc(Nc1c(cc(cc1Cl)[N+](=O)[O-])[N+](=O)[O-])c(c2)Cl     2.600
*142978-30-1 O=[N+]([O-])c2cc(c(Nc1ncc(cc1Cl)C(F)(F)F)c(c2)Cl)[N+](=O)[O-]     3.740
+142978-32-3 O=[N+]([O-])c2cnc(Nc1c(cc(cc1C(F)(F)F)[N+](=O)[O-])[N+](=O)[O-])c(c2)Cl     2.800
-143121-06-6 O=C(Oc1ccccc1Cl)N2CCCC2     3.130
*143121-07-7 O=C(Oc1cc(OCC#C)c(cc1Cl)Cl)N(CC)CC     3.950
*143121-08-8 O=C(Oc1cc(O)c(cc1Cl)Cl)N2CCCC2     2.980
-143121-09-9 O=C(Oc1cc2N=C(OCC#C)COc2(cc1Cl))N3CCCC3     2.930
*143121-10-2 O=C(Oc1cc(OCC#C)c(cc1Cl)Cl)N2CCC(F)(F)C2     3.420
+143202-51-1 O=C(N2c1ccc(cc1C3CN(C)CCC23)C)C     1.250
+143288-61-3 O=C1NC(=O)C2(C(=O)N1)(CCCCCC2)     1.360
-143288-62-4 O=C1NC(=O)C2(C(=O)N1)(CCCCCCC2)     1.790
+143288-63-5 O=C1NC(=O)C2(C(=O)N1)(CCCCCCCCCC2)     3.150
-143288-64-6 O=C1NC(=O)C2(C(=O)N1)(CCCCCCCCCCC2)     3.510
*143359-96-0 O=C(Nc2ccccc2(Oc1ccccc1))C     2.370
#143359-97-1 O=C(Nc1cccc(c1(OC))Cl)C     1.680
#143359-98-2 O=C(Nc1cccc(c1(OC))C)C     1.280
#143359-99-3 O=C(Nc1ccc(cc1Br)CCCC)C     3.390
*143360-00-3 O=C(Nc1ccc(cc1C)CCCC)C     3.100
*143360-01-4 O=C(Nc1ccc(cc1(OC))Br)C     2.020
*143360-02-5 O=C(Nc1ccc(c(c1)C)CCCC)C     3.640
*143360-03-6 O=C(Nc1ccc(OC)c(c1)CCC)C     2.720
-143360-04-7 O=C(Nc1c(cccc1C(C)C)CC)C     2.100
#143360-05-8 O=C(Nc1ccc(c(c1(F))Cl)Br)C     2.860
#143360-06-9 O=C(Nc1ccc(c(c1Cl)C)Br)C     2.730
#143360-07-0 O=C(Nc1cc(cc(c1(F))C(F)(F)F)Cl)C     3.150
*143360-08-1 O=C(Nc1cc(cc(c1Cl)C(F)(F)F)Cl)C     3.270
#143360-09-2 O=C(Nc1cc(cc(c1Cl)C(F)(F)F)Br)C     3.410
*143360-10-5 O=C(Nc1cc(cc(c1Br)C(F)(F)F)Cl)C     3.260
#143360-12-7 O=C(Nc1cc(cc(c1Cl)Cl)C(F)(F)F)C     3.270
#143360-13-8 O=C(Nc1cc(cc(c1Br)Cl)Cl)C     3.040
-143360-14-9 O=C(Nc1c(F)ccc(c1Br)C(F)(F)F)C     2.220
*143360-15-0 O=C(Nc1cc(c(F)cc1(F))C(F)(F)F)C     2.340
*143360-16-1 O=C(Nc1cc(c(cc1(F))Cl)C(F)(F)F)C     3.020
*143360-17-2 O=C(Nc1cc(OCC=C)c(cc1(F))Cl)C     2.760
*143360-18-3 O=C(Nc1cc(c(cc1(F))Br)C(F)(F)F)C     3.170
*143360-19-4 O=C(Nc1cc(c(cc1Cl)Cl)C(F)(F)F)C     3.240
#143360-20-7 O=C(Nc1cc(OC(F)(F)F)c(cc1Cl)Cl)C     3.710
*143390-89-0 O=C(OC)C(=NOC)c1ccccc1COc2ccccc2C     3.400
*143502-46-9 O=C(OCC)C(Oc2cc(Oc1ccc(cc1Cl)C(F)(F)F)ccc2[N+](=O)[O-])C     4.530
#143502-47-0 O=C(OC)c1cc(ccc1[N+](=O)[O-])S(=O)(=O)c2ccc(cc2Cl)C(F)(F)F     3.570
-143502-48-1 O=C(OC)c1cc(ccc1[N+](=O)[O-])S(=O)c2ccc(cc2Cl)C(F)(F)F     3.650
*143509-51-7 O=S(=O)(N)c1cc(cs1)S(=O)(=O)c2ccc(cc2)CN3CCOCC3     0.980
#143585-01-7 O=C1NC(=O)C(C(=O)N1)(C)CC=C     0.360
+143585-02-8 O=C1NC(=O)C(C(=O)N1)(CC=C(C)C)C(C)(C)C     2.560
#143632-83-1 O=C(NCCCCCCC)c1ccccc1     3.940
*144106-11-6 O=C(OC(COc1ccccc1(OCC=C))CNC(C)C)CCC     3.950
#144106-12-7 O=C(OC(COc1ccccc1(OCC=C))CNC(C)C)CCCC     4.000
*144106-14-9 O=C(OC(COc1ccccc1(OCC=C))CNC(C)C)C(C)C     3.770
#144106-15-0 O=C(OC(COc1ccccc1(OCC=C))CNC(C)C)C2CC2     3.010
#144106-16-1 O=C(OC(COc1ccccc1(OCC=C))CNC(C)C)C=CC     3.650
+144458-68-4 OC3CCN(CCCc1ccccc1COc2cccc(OC)c2)CC3     3.350
-144458-69-5 OC3CCN(CCCc1ccccc1COc2ccccc2(OC))CC3     2.820
+144458-70-8 OC3CCN(CCCc1ccccc1COc2ccc(OC)cc2)CC3     3.100
-144458-71-9 OC3CCN(CCCc1ccccc1COc2cccc(OCC)c2)CC3     3.500
-144458-72-0 OC3CCN(CCCc1ccccc1COc2ccccc2(OCC))CC3     3.100
+144458-73-1 OC3CCN(CCCc1ccccc1COc2ccc(OCC)cc2)CC3     3.420
+144458-76-4 OC3CCN(CCCc1ccccc1COc2ccc(cc2)C)CC3     3.500
+144458-77-5 OC3CCN(CCCc1ccccc1COc2ccc(cc2)CC)CC3     3.750
-144458-79-7 Fc3ccc(OCc1ccccc1CCCN2CCC(O)CC2)cc3     3.300
-144458-83-3 OC3CCN(CCCc1ccccc1COc2cc(OC)c(OC)c(OC)c2)CC3     2.600
+144458-84-4 OC3CCN(CCCc1ccccc1COc2ccccc2)CC3     3.210
-144458-85-5 OC3CCN(CCCc1ccccc1CSc2ccccc2(OC))CC3     3.580
-144458-86-6 OC3CCN(CCCc1ccccc1CSc2ccccc2)CC3     3.850
-144458-87-7 Fc1ccc(cc1)SCc2ccccc2CCCN3CCOCC3     3.690
-144458-88-8 O1CCN(CC1)CCCc2ccccc2CSc3ccccc3     3.800
-144458-89-9 OC3CCN(CCCc1ccc(cc1)CSc2ccccc2)CC3     3.670
-144458-90-2 Fc1ccc(cc1)SCc2ccc(cc2)CCCN3CCOCC3     3.510
-144458-91-3 O1CCN(CC1)CCCc2ccc(cc2)CSc3ccccc3     3.620
+144458-93-5 OCCN(CCO)CCCc1ccc(cc1)CSc2ccccc2     3.310
#144458-94-6 O(c1ccccc1)Cc2cccc(c2)CN3CCCC3     3.750
+144458-95-7 OC3CCN(Cc1cccc(c1)COc2ccccc2)CC3     2.770
+144458-97-9 O(c1ccccc1)Cc2cccc(c2)CN3CCN(C)CC3     3.050
-144458-98-0 O(c1ccccc1)Cc2cccc(c2)CN3COCCC3     2.750
-144458-99-1 OCCN(Cc1cccc(c1)COc2ccccc2)CCO     2.330
+144459-03-0 O(c1ccc(cc1)COCc2cccc(c2)CN3CCOCC3)C     2.830
+144651-06-9 O=C(OC1COC1)c2ccccc2S(=O)(=O)NC(=O)Nc3nc(cc(n3)C)C     1.100
#144722-84-9 N1=C(OC(C1)CN3CCN(c2cccc(OC)c2)CC3)N     0.870
#144722-85-0 N1=C(OC(C1)CN3CCN(c2ccccc2(OC))CC3)N     0.760
*144881-35-6 N1=C(OC(C1)CN3CCN(c2ccc(cc2)Cl)CC3)N     1.710
#144881-36-7 N1=C(OC(C1)CN3CCN(c2ccc(c(c2)Cl)Cl)CC3)N     2.400
#144881-39-0 N1=C(OC(C1)CN3CCN(c2ccc(cc2)C)CC3)N     1.230
*144881-42-5 N1=C(OC(C1)CN3CCN(c2ccccc2Cl)CC3)N     1.870
#144881-48-1 N1=C(OC(C1)CN3CCN(c2ccccc2(OCC))CC3)N     1.210
+145066-95-1 O=C(O)c3ccccc3(c2oc1ccc(cc1c2Br)C)     5.190
*145253-87-8 O=C(NCCN2CCN(c1ccccc1(OC))CC2)c3ccc[nH]3     1.600
*145348-19-2 O=C(OC)C1(CC1)S(=O)(=O)c2ccc(cc2)C     1.770
#145348-20-5 O=C(OCC)C1(CC1)S(=O)(=O)c2ccc(cc2)C     2.230
#145348-21-6 O=C(OC(C)C)C1(CC1)S(=O)(=O)c2ccc(cc2)C     2.520
#145348-22-7 O=C(OC)C1(CC1)S(=O)(=O)c2ccc(cc2)Cl     2.030
*145348-23-8 O=C(OC(C)C)C1(CC1)S(=O)(=O)c2ccc(cc2)Cl     2.640
#145348-24-9 O=C(OC(C)(C)C)C1(CC1)S(=O)(=O)c2ccc(cc2)Cl     2.680
*145348-25-0 O=C(OC)C1(CC1)S(=O)(=O)c2ccc(cc2)Br     2.320
*145348-26-1 O=C(OC)C1(CC1)S(=O)(=O)c2ccc(cc2)[N+](=O)[O-]     1.330
*145348-27-2 O=C(OC(C)C)C1(CC1)S(=O)(=O)c2ccc(cc2)[N+](=O)[O-]     2.050
*145409-22-9 O=S(c1nonc1C)c2ccccc2     1.760
#145409-23-0 O=S(c1no[n+]([O-])c1C)c2ccccc2     1.500
*145409-24-1 [O-][n+]1onc(c1Cc2ccccc2)C     2.220
#145409-25-2 O=S(c1ccccc1)c2c(no[n+]2([O-]))C     1.750
+146252-75-7 c1ccc(cc1)C2=C(CC)SSC2=S     3.520
*146252-77-9 C1=C(CCC)SSC1=S     2.830
-147059-72-1 O=C(O)C1=CN(c2nc(c(F)cc2(C1(=O)))N3CC4C(N)C4(C3))c5ccc(F)cc5(F)     0.310
*147064-42-4 O(c1ccc2c(c1)C3(NC)(CCCCC3(C2)))C     3.540
*147064-47-9 c1ccc2c(c1)CC3(NC)(CC=CCC23)     3.280
*147085-68-5 c1ccc2c(c1)CC3CCCCC23(NC)     3.380
*147085-73-2 c1ccc2c(c1)CC3CCCCCC23(NC)     3.770
#147085-74-3 c1ccc2c(c1)CC3CCCC(C)C23(NC)     3.440
*147085-78-7 O(c1ccc2c(c1)CC3CCCCC23(NC))C     3.510
#147085-80-1 NC23(c1ccccc1CC3(CCC2))     2.580
#147085-85-6 c1ccc2c(c1)CC3(NC)(CCCCC23)     3.430
#147085-89-0 C=C2c1ccccc1C3(NC)(CCCCC23)     3.790
*147102-63-4 O(c1ccc(cc1Cl)Cl)c2cccc(c2Cl)Cl     5.880
#147102-64-5 O(c1cc(cc(c1)Cl)Cl)c2ccc(cc2Cl)Cl     6.130
#147128-62-9 NC23(Cc1ccccc1C3(CCCC2))     2.940
-147267-64-9 O=C2C(N)=CC=C(c1ccccc1)N2CC(=O)NC(C(=O)C(F)(F)F)C(C)C     1.740
-147750-25-2 O=C1OC(CCCCCCC)CC1C(=O)Nc2c(cccc2C(C)C)C(C)C     4.720
-148351-86-4 O=C1C=CN(C(=C1(O))CC)C(C)C     0.730
+148682-92-2 FC3CC2C4CCc1cc(O)ccc1C4(C(CC)CC2(C)C3(O)(C#C))     4.120
*148727-67-7 NC23(c1ccccc1C(C)CC3(CC=CC2))     3.400
-148727-74-6 O=C2c1ccccc1C3(NC)(CCCCC3(C2))     2.410
-149151-27-9 O=Cn2cc(c1ccccc12)CC(NC(=O)CC3NC(=O)C5N(C3(=O))C4CCC5(CC4))C(=O)NC(C(=O)N(C)Cc6ccccc6)Cc7ccccc7     3.470
-149151-29-1 O=C(NC(C(=O)NC(C(=O)N(C)Cc1ccccc1)Cc2ccccc2)Cc4cn(c3ccccc34)C(=O)C)CC5NC(=O)C7N(C5(=O))C6CCC7(CC6)     3.690
*149151-30-4 O=C(OC)n2cc(c1ccccc12)CC(NC(=O)CC3NC(=O)C5N(C3(=O))C4CCC5(CC4))C(=O)NC(C(=O)N(C)Cc6ccccc6)Cc7ccccc7     4.050
#149151-31-5 O=C(OCc1ccccc1)n3cc(c2ccccc23)CC(NC(=O)CC4NC(=O)C6N(C4(=O))C5CCC6(CC5))C(=O)NC(C(=O)N(C)Cc7ccccc7)Cc8ccccc8     5.660
*149151-32-6 O=C(OC(C)(C)C)n2cc(c1ccccc12)CC(NC(=O)CC3NC(=O)C5N(C3(=O))C4CCC5(CC4))C(=O)NC(C(=O)N(C)Cc6ccccc6)Cc7ccccc7     5.330
-149151-33-7 O=C(NC(C(=O)NC(C(=O)N(C)Cc1ccccc1)Cc2ccccc2)Cc4cn(c3ccccc34)C(=O)CCCCCCC)CC5NC(=O)C7N(C5(=O))C6CCC7(CC6)     7.290
#149167-42-0 O=C(NCc1ccc(OC)cc1)C(=O)c3c[nH]c2ccc(cc23)[N+](=O)[O-]     2.170
-149167-56-6 O=C(NCc1ccc(O)cc1)C(=O)c3c[nH]c2ccc(cc23)[N+](=O)[O-]     2.670
-149440-26-6 O=S(C)CCCOc1ccc2ccccc2(c1)     2.420
*149589-40-2 O=C(c2cccc(Oc1ccccc1)c2)N(C)CCC     3.440
*149589-41-3 O=C(c2cccc(Oc1ccccc1)c2)N(C)CCCC     3.890
*149589-42-4 O=C(c2cccc(Oc1ccccc1)c2)N(C)CCCCC     4.430
*149589-43-5 O=C(c2cccc(Oc1ccccc1)c2)N(C)CCCCCC     5.010
*150079-41-7 O=C(NCC)c1ccsc1     1.180
*150224-24-1 c2cc(c1c(cc(c(c1Cl)Cl)Cl)c2Cl)Cl     6.800
-150423-87-3 O=C(Nc1c(OC)cc(OC)cc1(OC))CC(=O)CCCCCCCCCCC     5.020
+150423-89-5 O=C(N(c1c(OC)cc(OC)cc1(OC))C)C(C(=O)CCCCCCCCCCC)(C)C     6.670
-150423-92-0 O=C(Nc1c(cccc1C(C)C)C(C)C)CC(=O)CCCCCCCCCCO     4.200
*150900-05-3 O=C2N(OCc1ccc(OC)cc1)C(=O)C3(C2)(CCCC3)     2.230
*150900-10-0 O=C1N(OC)C(=O)C2(C1)(CCCC2)     1.150
#150900-11-1 O=C1N(OCC)C(=O)C2(C1)(CCCC2)     1.260
#150900-12-2 O=C2N(Oc1ccccc1)C(=O)C3(C2)(CCCC3)     1.770
#151360-54-2 O=C(Oc1cccc(OCC)c1)C     2.080
*151360-55-3 O=C(Oc1c(cccc1CC)CC)C     3.400
#151360-57-5 O=C(OC)c1c(F)cccc1Cl     2.420
+154486-27-8 O=C(OC(C)COCCCC)COc1nc(F)c(c(N)c1Cl)Cl     4.170
*155999-92-1 O(c1ccc(cc1Cl)Cl)c2cc(ccc2Cl)Cl     5.780
#155999-93-2 O(c1cccc(c1)Cl)c2ccc(cc2Cl)Cl     5.650
*155999-97-6 O(c1ccc(c(c1)Cl)Cl)c2c(c(cc(c2Cl)Cl)Cl)Cl     6.780
*156242-70-5 n1c(nc(nc1C)C(Cl)(Cl)Cl)NCc2ccccc2     3.860
+156741-78-5 O=C(OCCC)c1cocc1     2.360
*156741-79-6 O=C(NCCC)c1cocc1     1.200
*156741-80-9 O=C(NCC)c1ccc[nH]1     0.800
*156741-81-0 O=C(NCCC)c1cccn1C     1.630
#156741-82-1 O=C(NCC)c2c[nH]c1ccccc12     1.620
-157468-39-8 O=C(O)C5OC(OC3OC1OC2(OOC14(C(CC2)C(C)CCC4(C3(C))))(C))C(O)C(O)C5(O)     1.440
*157683-71-1 O(c1ccc(cc1)Cl)c2cccc(c2Cl)Cl     5.630
#157683-72-2 O(c1ccc(cc1)Cl)c2c(cccc2Cl)Cl     5.300
*157683-73-3 O(c1ccc(cc1Cl)Cl)c2cc(cc(c2Cl)Cl)Cl     6.540
#157683-74-4 O(c1ccc(c(c1)Cl)Cl)c2c(cc(cc2Cl)Cl)Cl     6.440
-158629-39-1 O=C(O)Cc2cnc(C(=O)c1ccc(cc1)[N+](=O)[O-])n2C     0.860
#159553-68-1 O(c1ccc(c(c1)Cl)Cl)c2cc(cc(c2Cl)Cl)Cl     6.520
*159553-69-2 O(c1ccc(c(c1)Cl)Cl)c2c(ccc(c2Cl)Cl)Cl     6.310
-159553-73-8 O(c1cc(c(c(c1Cl)Cl)Cl)Cl)c2c(ccc(c2Cl)Cl)Cl     6.980
#160033-32-9 C1(=C(CC)SSC1=S)CC     3.510
*160282-04-2 O(c1cc(cc(c1)Cl)Cl)c2cc(c(cc2Cl)Cl)Cl     6.660
*160282-05-3 O(c1ccc(cc1)Cl)c2c(cc(c(c2Cl)Cl)Cl)Cl     6.470
#160282-07-5 O(c1cc(cc(c1)Cl)Cl)c2ccc(c(c2Cl)Cl)Cl     6.580
#160282-08-6 O(c1cccc(c1Cl)Cl)c2cc(c(cc2Cl)Cl)Cl     6.220
#160282-09-7 O(c1ccc(c(c1Cl)Cl)Cl)c2cc(ccc2Cl)Cl     6.510
*160282-10-0 O(c1cccc(c1Cl)Cl)c2ccc(c(c2Cl)Cl)Cl     6.300
+160622-77-5 O=C1NCCC2CNC(=O)C12    -1.950
#160622-78-6 O=C(OCC)C1CNC(=O)CC1(C(=O)OCC)     0.070
*160790-03-4 O=C(OC(C)C)C1(CCC1)S(=O)(=O)c2ccc(cc2)[N+](=O)[O-]     2.360
#160790-04-5 O=C(OC(C)C)C1(CCCCC1)S(=O)(=O)c2ccc(cc2)[N+](=O)[O-]     2.840
#160790-05-6 O=C(OC(C)C)C1(CCCCCC1)S(=O)(=O)c2ccc(cc2)[N+](=O)[O-]     3.410
#160790-06-7 O=C(OC)C1(CCC1)S(=O)(=O)c2ccc(cc2)Br     2.450
#160790-07-8 O=C(OC)C1(CCCC1)S(=O)(=O)c2ccc(cc2)Br     2.730
*160790-08-9 O=C(OC)C1(CCCCC1)S(=O)(=O)c2ccc(cc2)Br     2.940
*160790-09-0 O=C(OC)C1(CCC1)S(=O)(=O)c2ccc(cc2)Cl     2.280
#160790-10-3 O=C(OC(C)C)C1(CCCC1)S(=O)(=O)c2ccc(cc2)Cl     3.160
#160790-14-7 O=C(OCC)C1(CCC1)S(=O)(=O)c2ccc(cc2)C     2.310
#160790-17-0 O=C(OC)C1(CCC1)S(=O)(=O)c2ccccc2     1.630
#160790-18-1 O=C(OC)C1(CCCC1)S(=O)(=O)c2ccccc2     1.980
*160790-19-2 O=C(OC)C1(CCCCC1)S(=O)(=O)c2ccccc2     2.300
#161050-58-4 O=C(NN(C(=O)c1cc(cc(c1)C)C)C(C)(C)C)c2cccc(OC)c2C     3.700
*161316-24-1 O=C(NC(CC1CCCCC1)C(O)CC(C(=O)NCCNc2noc(n2)N)C(C)C)C(OC(C(=O)N3CCC(OCOC)CC3)Cc4ccccc4)CCCC     4.500
+161316-26-3 O=C(NCCN1(=O)(CCOCC1))C(CC(O)C(NC(=O)C(NC(C(=O)N2CCC(OCOC)CC2)Cc3ccccc3)CCCC)CC4CCCCC4)C(C)C     4.070
*161316-36-5 O=C(NC(CC1CCCCC1)C(O)CC(C(=O)NCCNc2nc(n[nH]2)N)C(C)C)C(OC(C(=O)N3CCC(OCOC)CC3)Cc4ccccc4)CCCC     4.000
#162320-67-4 Fc3cccc(F)c3(c1nnc(nn1)c2ccccc2Cl)     3.300
#162853-24-9 O(c1ccccc1)c2cc(cc(c2Cl)Cl)Cl     5.620
#162853-25-0 O(c1ccccc1)c2c(ccc(c2Cl)Cl)Cl     5.350
*162853-26-1 O(c1ccccc1Cl)c2cc(c(cc2Cl)Cl)Cl     5.970
*162853-27-2 O(c1ccc(c(c1)Cl)Cl)c2cccc(c2Cl)Cl     5.990
#162853-28-3 O(c1cc(c(cc1Cl)Cl)Cl)c2cc(cc(c2Cl)Cl)Cl     6.650
-163079-17-2 O=C(O[Sn](c1ccccc1)(c2ccccc2)c3ccccc3)COc4cccc(c4)Cl     2.620
-163079-19-4 O=C(O[Sn](c1ccccc1)(c2ccccc2)c3ccccc3)COc4ccccc4[N+](=O)[O-]     2.270
-163079-20-7 O=C(O[Sn](c1ccccc1)(c2ccccc2)c3ccccc3)COc4cccc(c4)[N+](=O)[O-]     2.190
-163136-67-2 O=S2(=O)(N=C(Nc1cccnc12)C)    -0.910
#163136-69-4 O=S2(=O)(N=C(Nc1ccncc12)C)    -0.410
+163136-74-1 O=S2(=O)(N=C(N(c1ccncc12)C)C)    -0.800
+163192-66-3 n1c3cc(ccc3([nH]c1c2ccc(OC)cc2(OC)))C     3.780
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+163562-62-7 O=C(O)C5OC(OC3CC4C(C)C(OCC)OC1OC2(OOC14(C(CC2)C3(C)))(C))C(O)C(O)C5(O)     0.770
-163562-63-8 O=C(O)C5OC(OCC3CCC4C(C)C(OCC)OC1OC2(OOC14(C3(CC2)))(C))C(O)C(O)C5(O)     1.050
-163562-64-9 O=C(O)C5OC(OC1CC4(OOC23(C(OC(OCC)C(C)C3(CCC(C)C12))O4))C)C(O)C(O)C5(O)     1.730
#164584-56-9 C1=C(C(=S)SS1)CCCC     3.700
#164584-57-0 C1=C(C(=S)SS1)CCCCC     4.060
*164584-59-2 C1(=C(CCC)SSC1=S)C     3.420
#164584-60-5 O=C1C(=CSS1)CCC     2.380
*164584-61-6 O=C1C=C(CC)SS1     1.690
*164584-62-7 O=C1C=C(CCC)SS1     2.240
*164584-63-8 O=C1C(=C(CC)SS1)CC     2.780
#164584-64-9 O=C1C(=C(C)SS1)CCC     2.960
#164584-65-0 O=C2C(c1ccccc1)=C(CC)SS2     3.150
#169137-04-6 N1=C(OC(C1)COc2ccccc2C)N     1.690
*169137-05-7 N1=C(OC(C1)COc2ccccc2Cl)N     1.770
*169137-06-8 O=[N+]([O-])c2ccc(OCC1OC(=NC1)N)cc2     1.170
-169137-07-9 O=[N+]([O-])c2cccc(OCC1OC(=NC1)N)c2     1.230
*169137-08-0 N1=C(OC(C1)COc2ccccc2(OCC))N     1.240
*169137-09-1 N1=C(OC(C1)COc2ccccc2(OC))N     0.850
-171203-13-7 O=C2N(CC(C)C)C1OC3(OOC14(C(C2)CCC(C)C4(CC3)))(C)     3.660
-171203-14-8 O=C2N(CCCCC)C1OC3(OOC14(C(C2)CCC(C)C4(CC3)))(C)     4.240
+171203-15-9 O=C2N(CCC(C)C)C1OC3(OOC14(C(C2)CCC(C)C4(CC3)))(C)     4.160
-171203-17-1 O=C3N(Cc1ccc(cc1)Cl)C2OC4(OOC25(C(C3)CCC(C)C5(CC4)))(C)     4.320
+171203-19-3 O=C3N(CCCc1ccccc1)C2OC4(OOC25(C(C3)CCC(C)C5(CC4)))(C)     4.390
#174359-79-6 O=C(NCCC)c1cccs1     1.680
#174359-80-9 O=C(NCCC)c1ccsc1     1.650
+174359-81-0 O=C(OCCC)c1ccsc1     3.030
#174654-96-7 n1cc(c(c2c1nc(nc2(N))N)C)CNc3ccc(cc3)Cl     2.030
*174655-01-7 n1cc(c(c2c1nc(nc2(N))N)C)CNc3cc(ccc3C)C     2.290
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#174814-96-1 O=C(OCC)CNC(=O)C1=CN(c2nc(ccc2(C1(=O)))C)CC     2.070
+174814-97-2 O=C(NC(C(=O)OC)C(C)C)C1=CN(c2nc(ccc2(C1(=O)))C)CC     3.610
*175601-23-7 n1cc(c(c2c1nc(nc2(N))N)C)CNc3ccccc3     2.020
#175601-25-9 n1cc(c(c2c1nc(nc2(N))N)C)CNc3cc(cc(c3)C)C     2.110
#175601-31-7 O=C(c1ccc(cc1)NCc3cnc2nc(nc(N)c2c3C)N)C     1.450
*175601-32-8 O=C(c1cccc(c1)NCc3cnc2nc(nc(N)c2c3C)N)C     1.460
*175601-33-9 n1cc(c(c2c1nc(nc2(N))N)C)CNc3ccccc3C     1.980
-184951-34-6 O=C(NCCN2CCN(c1ccccc1(OC))CC2)C     0.500
+184951-35-7 O=C(NCCN2CCN(c1ccccc1(OC))CC2)c3ccccc3     2.200
+184951-36-8 O=C(NCCN2CCN(c1ccccc1(OC))CC2)c3cccs3     2.000
+184951-37-9 O=C(NCCN2CCN(c1ccccc1(OC))CC2)c3occc3     1.600
+184951-38-0 O=C(NCCN2CCN(c1ccccc1(OC))CC2)c3cnccc3     1.200
#184951-39-1 O=C(NCCN2CCN(c1ccccc1(OC))CC2)c3ncncc3     1.500
*184951-42-6 O(c1ccccc1N3CCN(CCNC(C2CCCCC2)=S)CC3)C     3.700
#184951-44-8 N=C(NCCN2CCN(c1ccccc1(OC))CC2)C3CCCCC3     3.400
#184951-48-2 Fc1ccc(cc1)CCCCN3CCN(c2ccccc2(OC))CC3     4.800
#184951-50-6 Fc1ccc(cc1)C=CCCN3CCN(c2ccccc2(OC))CC3     4.700
#184951-52-8 Fc1ccc(cc1)COCCN3CCN(c2ccccc2(OC))CC3     3.600
#184951-54-0 Fc3ccc(OCCCN2CCN(c1ccccc1(OC))CC2)cc3     4.100
*185391-33-7 O=C(NCc1ccc(F)cc1)C(=O)c3c[nH]c2ccccc23     2.880
+185676-84-0 C(#CCOC(c1ccc(OC)c(OC)c1)C)C     2.400
#204708-07-6 O=C(C=Cc1ccccc1Cl)C(F)(F)F     3.500
*204708-08-7 O=C(C=Cc1cccc(c1)Cl)C(F)(F)F     3.580
*204708-09-8 O=C(C=Cc1ccc(cc1)Cl)C(F)(F)F     3.630
#204708-10-1 O=C(C=Cc1ccccc1(OC))C(F)(F)F     3.390
*204708-11-2 O=C(C=Cc1cccc(OC)c1)C(F)(F)F     3.050
*204708-12-3 O=C(C=Cc1cccc(c1)[N+](=O)[O-])C(F)(F)F     2.660
*212485-59-1 O=C(c1ccc(cc1)C)N(N=CC)c2ccccc2     3.600
#212485-61-5 O=C(c1ccc(OC)cc1)N(N=CC)c2ccccc2     3.180
#212485-63-7 O=C(c1ccc(cc1)[N+](=O)[O-])N(N=CC)c2ccccc2     3.080
*212485-70-6 O=C(c1ccc(cc1)C)N(NC(Nc2ccccc2)=S)c3ccccc3     4.080
#212485-72-8 O=C(c1ccc(OC)cc1)N(NC(Nc2ccccc2)=S)c3ccccc3     3.940
*212485-74-0 O=C(c1ccc(cc1)[N+](=O)[O-])N(NC(Nc2ccccc2)=S)c3ccccc3     3.870
#212485-85-3 O=C(c1ccc(cc1)C)N(NC(Nc2ccccc2)=S)C     3.010
#212485-87-5 O=C(c1ccc(OC)cc1)N(NC(Nc2ccccc2)=S)C     2.560
*212485-89-7 O=C(c1ccc(cc1)[N+](=O)[O-])N(NC(Nc2ccccc2)=S)C     2.680
#215732-82-4 n1cc(c(c2c1nc(nc2(N))N)C)CNc3ccccc3(OCC)     2.070
#2009-03-2 O=CNc1ccc2[nH]ccc2(c1)     1.070
-968-21-8 O=C(O)C(NC(=O)C(N)CC(C)C)Cc1ccc(O)cc1    -1.940
+1050-28-8 O=C(O)C(NC(=O)C(N)Cc1ccc(O)cc1)Cc2ccc(O)cc2    -1.870
+2577-40-4 O=C(O)C(NC(=O)C(N)Cc1ccccc1)Cc2ccccc2    -0.850
+2578-81-6 O=C(O)C(NC(=O)C(NC(=O)C(N)Cc1ccccc1)Cc2ccccc2)Cc3ccccc3    -0.020
-3061-91-4 O=C(O)C(NC(=O)C(N)C(C)C)Cc1ccc(O)cc1    -2.520
-3303-31-9 O=C(O)C(NC(=O)C(N)CC(C)C)CC(C)C    -1.460
+3303-55-7 O=C(O)C(NC(=O)C(N)Cc1ccccc1)CC(C)C    -1.170
*3511-16-8 O=C(O)C4N3C(=O)C(N1C(=O)C(NC1(C)C)c2ccccc2)C3SC4(C)(C)     0.950
-3063-05-6 O=C(O)C(NC(=O)C(N)CC(C)C)Cc1ccccc1    -1.150
-3918-94-3 O=C(O)C(NC(=O)C(N)C(C)C)C(C)C    -2.820
+6403-35-6 O=C(O)C1N(C(=O)C(N)CC(C)C)CCC1    -1.760
-6686-02-8 O=C(O)C(NC(=O)C(N)Cc2c[nH]c1ccccc12)Cc3ccccc3    -0.470
+7669-65-0 O=C(O)C2N(C(=O)C(N)Cc1ccccc1)CCC2    -1.230
+10329-75-6 O=C(O)C(NC(=O)C(NC(=O)C(N)CC(C)C)CC(C)C)CC(C)C    -0.940
-13116-21-7 O=C(O)C(NC(=O)C(NC(=O)CN)Cc1ccccc1)Cc2ccccc2    -1.330
+13123-35-8 O=C(O)C(NC(=O)C(N)Cc2c[nH]c1ccccc12)CC(C)C    -0.730
+13485-59-1 O=C(O)C1N(C(=O)C(N)C)CCC1    -2.710
+13589-02-1 O=C(O)C(NC(=O)C1NCCC1)Cc2ccccc2    -2.070
-17355-10-1 O=C(O)C(NC(=O)C(N)Cc1ccc(O)cc1)CC(C)C    -1.740
-17355-18-9 O=C(O)C(NC(=O)C(N)Cc1ccccc1)Cc2ccc(O)cc2    -1.680
+19653-76-0 O=C(O)C(NC(=O)C(N)Cc2c[nH]c1ccccc12)Cc3ccc(O)cc3    -1.130
+20368-24-5 O=C(O)C(NC(=O)C(NC(=O)C(N)CC(C)C)CC(C)C)Cc1ccc(O)cc1    -1.340
+20696-60-0 O=C(O)C(NC(=O)C(N)Cc2c[nH]c1ccccc12)Cc4c[nH]c3ccccc34    -0.270
-24046-71-7 O=C(O)C(NC(=O)C(N)Cc2c[nH]c1ccccc12)C    -1.980
-29727-65-9 O=C(O)C(NC(=O)C(N)C)C(C)CC    -2.600
-36077-39-1 O=C(O)C(NC(=O)C(N)CC(C)C)CCSC    -1.870
-40204-87-3 O=C(O)C(NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccccc1)Cc2ccccc2    -1.510
-50370-12-2 O=C(O)C3=C(C)CSC2N3(C(=O)C2(NC(=O)C(N)c1ccc(O)cc1))    -2.060
-51926-51-3 O=C(O)C(NC(=O)C1NCCC1)C(C)CC    -2.560
-52899-07-7 O=C(O)C(NC(=O)C1NCCC1)CC(C)C    -2.410
-53994-73-3 O=C(O)C3=C(CSC2N3(C(=O)C2(NC(=O)C(N)c1ccccc1)))Cl    -1.790
+59881-08-2 O=C(O)C(NC(=O)C(NC(=O)C(N)CCSC)CC(C)C)Cc1ccccc1    -1.030
+66317-22-4 O=C(O)C(NC(=O)C(NC(=O)C(N)C(O)C)C(C)C)CC(C)C    -1.970
-109683-61-6 O=C(O)C1N(N=C(C(C)(C)C)S1)C(=O)C(NC(C(=O)OCC)CCc2ccccc2)C     1.620
+90614-48-5 O=C(O)C(NC(=O)C1N(C(=O)C(N)C(C)CC)CCC1)C(C)CC    -1.650
