Upload polymer_CO2_CH4/negative.csv

polymer_CO2_CH4/negative.csv

@@ -0,0 +1,151 @@
+smiles,score
+*c1c(C)cc(-c2cc(C)c(-n3c(=O)c4cc5oc6cc7c(cc6oc5cc4c3=O)C3(C)CCC7(C)c4cc5oc6cc7c(=O)n(*)c(=O)c7cc6oc5cc43)c3ccccc23)c2ccccc12,0.4874182675266274
+*CN1CN(*)Cc2cc3c(cc21)C1c2ccccc2C3c2cc(*)c(*)cc21,0.4872137165872798
+*c1cccc(C2=NC3C=C(C(c4ccc5oc(-c6cccc(*)c6)nc5c4)(C(F)(F)F)C(F)(F)F)C=CC3O2)c1,0.4810880489302025
+*c1ccc(C(c2ccc(-c3nnc(*)n3-c3ccc(O)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1,0.4712719304460735
+*c1c(C)cc(-c2cc(C)c(N3C(=O)c4ccc(C(C)(C)C5=CC6C(=O)N(*)C(=O)C6C=C5)cc4C3=O)c3ccccc23)c2ccccc12,0.4588652302335763
+*Oc1cc2c(cc1O*)C1(CC2(C)C)CC(C)(C)c2cc3oc4cc5c(=O)n(C(N6C(=O)c7cc(*)c(*)cc7C6=O)(C(F)(F)F)C(F)(F)F)c(=O)c5cc4oc3cc21,0.4543611101749423
+*c1c(C)cc2c(c1C)C1c3ccccc3C2c2cc(C)c(-n3c(=O)c4cc5oc6cc7c(cc6oc5cc4c3=O)C3(C(C)C)c4ccccc4C7(C(C)C)c4cc5oc6cc7c(=O)n(*)c(=O)c7cc6oc5cc43)c(C)c21,0.4543193063811337
+*c1c(C)cc(-c2cc(C)c(N3C(=O)c4cc5c(cc4C3=O)C3(C(C)C)c4ccccc4C5(C(C)C)c4cc5c(cc43)C(=O)N(*)C5=O)c3ccccc23)c2ccccc12,0.4459650342239563
+*c1ccc2c(c1)-c1nc3ccc(-c4ccc5c(c4)nc4n5C(=O)c5cc(C(c6ccc7c(c6)C(=O)N(*)C7=O)(C(F)(F)F)C(F)(F)F)ccc5-4)cc3n1C2=O,0.4436831926966871
+*c1c(C)cc2c(c1C)C1c3ccccc3C2c2cc(C)c(-n3c(=O)c4cc5c(=O)n(*)c(=O)c5cc4c3=O)c(C)c21,0.4351896808741249
+*c1c(C)c(C(=O)O)c(C)c(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(*)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1C,0.4194175105086761
+*c1cc(C(c2ccc(O)c(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c2)(C(F)(F)F)C(F)(F)F)ccc1O,0.4175828227713651
+*c1c(C)cc2c(c1C)C1c3ccccc3C2c2cc(C)c(N3C(=O)C4C5C=CC(C6C(=O)N(*)C(=O)C56)C4C3=O)c(C)c21,0.4098311877708518
+*c1c(C)cc(-c2cc(C)c(-n3c(=O)c4cc5oc6cc7c(cc6oc5cc4c3=O)C3(CC(C)(C)c4cc5oc6cc8c(=O)n(*)c(=O)c8cc6oc5cc43)CC7(C)C)c3ccccc23)c2ccccc12,0.4082544589083035
+*Oc1cc2c(cc1O*)C1(CC2(C)CC)c2cc3c(cc2C(C)(CC)C1C)Oc1c(C#N)c(*)c(*)c(C#N)c1O3,0.405418329976952
+*Oc1cc2c(cc1O*)C1(c3cc(C(C)(C)C)ccc3-2)c2cc(C(C)(C)C)ccc2-c2cc3c(cc21)Oc1c(C#N)c(*)c(*)c(C#N)c1O3,0.4002031683049069
+*C(=O)c1ccc(C(c2ccc3c(c2)C(=O)n2c-3nc3cc4nc(*)n(*)c4cc32)(C(F)(F)F)C(F)(F)F)cc1*,0.3774573484128378
+*Oc1cc2c(cc1O*)C(C)(C)CC1(CC(C)(C)c3cc4c(cc3O1)Oc1c(C#N)c(*)c(*)c(C#N)c1O4)O2,0.3737825372938548
+*c1c(C)cc2c(c1C)C1c3ccccc3C2c2cc(C)c(N3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(*)C5=O)c(C)c21,0.3712779636570948
+*c1c(C)cc(-c2cc(C)c(N3C(=O)c4cc5c(cc4C3=O)C3(CC(C)(C)c4cc6c(cc43)C(=O)N(*)C6=O)CC5(C)C)c3ccccc23)c2ccccc12,0.3657184808033207
+*CN1CN(*)Cc2cc3c(cc21)=CC1C2CC(c4cc5cc6c(cc5cc42)CN(*)CN6C*)C1C=3,0.3592436976156921
+*Oc1cc2c(cc1O*)C1(CC2(C)C)CC(C)(C)c2cc3c(cc21)Oc1cc2nc4cc5c(cc4nc2cc1O3)C(C)(C)CC51CC(C)(C)c2cc3nc4cc(*)c(*)cc4nc3cc21,0.3502494019331685
+*Oc1cc2c(cc1O*)C1(CC2(C)C)CC(C)(C)c2cc3c(cc21)Oc1cc2nc4c(nc2cc1O3)=CC1C(C=4)C2(CC(C)(C)c3cc4nc5cc(*)c(*)cc5nc4cc32)CC1(C)C,0.3502494019331685
+*c1cccc(-c2cc(C)c(-c3cccc(*)c3C)cc2C)c1C,0.3424499233304221
+*c1ccc(-c2ccc(Oc3ccc(C4(c5ccc(Oc6ccc(-c7ccc(N8C(=O)c9ccc(C(c%10ccc%11c(c%10)C(=O)N(*)C%11=O)(C(F)(F)F)C(F)(F)F)cc9C8=O)cc7)cc6C(F)(F)F)cc5)c5ccccc5C(=O)N4c4ccccc4)cc3)c(C(F)(F)F)c2)cc1,0.3309879346522122
+*c1c(C)cc2c(c1C)C1c3ccccc3C2c2cc(C)c(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c(C)c21,0.3300845278232178
+*c1cc(C(c2ccc(O)c(N3C(=O)c4cc5c(cc4C3=O)C3(C)c4ccccc4C5(C)c4cc5c(cc43)C(=O)N(*)C5=O)c2)(C(F)(F)F)C(F)(F)F)ccc1O,0.3251461460595835
+*Oc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccc4c(c3)Oc3c(C#N)c(*)c(*)c(C#N)c3O4)c(-c3ccccc3)c2-c2ccccc2)cc1O*,0.3242131598336839
+*C(C)=C(*)c1ccccc1,0.322966582557431
+*c1c(C)c(C)c(N2C(=O)c3cc4c(cc3C2=O)C2(CC(C)(C)c3cc5c(cc32)C(=O)N(*)C5=O)CC4(C)C)c(C)c1C,0.3159205537534533
+*Oc1c(Br)cc(C(c2cc(Br)c(OC(=O)c3cccc(C(*)=O)c3)c(Br)c2)(C(F)(F)F)C(F)(F)F)cc1Br,0.311403111438141
+*c1cccc(C(c2cccc(-c3nnc(*)n3-c3ccc(O)cc3)c2)(C(F)(F)F)C(F)(F)F)c1,0.3106906170627728
+*c1ccc2c(c1)C1c3ccccc3C2c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc21,0.3055924156826302
+*c1ccc(-c2ccc(Oc3ccc4c(c3)C3(CC4(C)C)CC(C)(C)c4ccc(Oc5ccc(-c6ccc(N7C(=O)c8ccc(Oc9ccc(C(C)(C)c%10ccc(Oc%11ccc%12c(c%11)C(=O)N(*)C%12=O)cc%10)cc9)cc8C7=O)cc6)cc5C(F)(F)F)cc43)c(C(F)(F)F)c2)cc1,0.3038446210492884
+*Oc1ccc(S(=O)(=O)c2ccc(Oc3c(C)cc(C(c4cc(C)c(*)c(C)c4)(C(F)(F)F)C(F)(F)F)cc3C)cc2)cc1,0.3028982314103829
+*c1ccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(*)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)cc1,0.3024670520304338
+*c1c(C)cc(-c2cc(C)c(-c3cc(C)c(*)c(C)c3)cc2C)cc1C,0.2974044813671084
+*c1ccc2c(c1C)N1Cc3ccc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(*)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)c(C)c3N(C2)C1,0.2912974008830407
+*Oc1ccc(-c2c(-c3ccc(Br)cc3)c(-c3ccc(Br)cc3)c(-c3ccc4c(c3)Oc3c(C#N)c(*)c(*)c(C#N)c3O4)c(-c3ccc(Br)cc3)c2-c2ccc(Br)cc2)cc1O*,0.2912171869448132
+*c1ccc(Oc2ccc3ccccc3c2-c2c(Oc3ccc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(*)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)cc3C(F)(F)F)ccc3ccccc23)c(C(F)(F)F)c1,0.2840257497547753
+*c1cc2c(cc1C)-c1cc(C)c(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc1S2(=O)=O,0.2819646743685842
+*c1cc2c(cc1O)C1(CC2(C)C)CC(C)(C)c2cc(N3C(=O)C4C=CC(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)=CC4C3=O)c(O)cc21,0.2788507884953395
+*Oc1ccc(-c2c(-c3ccc(C#N)cc3)c(-c3ccc(C#N)cc3)c(-c3ccc4c(c3)Oc3c(C#N)c(*)c(*)c(C#N)c3O4)c(-c3ccc(C#N)cc3)c2-c2ccc(C#N)cc2)cc1O*,0.2742363204972267
+*c1ccc2c(c1)C1c3ccccc3C2c2cc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)ccc21,0.2699950710271126
+*c1ccc(-c2ccc(-n3c(=O)c4cc5oc6cc7c(cc6oc5cc4c3=O)C3(CC(C)(C)c4cc5oc6cc8c(=O)n(*)c(=O)c8cc6oc5cc43)CC7(C)C)cc2C(F)(F)F)c(C(F)(F)F)c1,0.264813795673348
+*Oc1cc2c(cc1O*)C1(CC2(C)C)CC(C)(C)c2cc3oc4cc5c(=O)n(-c6c(C)c(C)c(N7C(=O)c8cc(*)c(*)cc8C7=O)c(C)c6C)c(=O)c5cc4oc3cc21,0.262427253297967
+*c1ccc(C(c2ccc(-n3c(=O)c4cc5oc6cc7c(cc6oc5cc4c3=O)C3(CC(C)(C)c4cc5oc6cc8c(=O)n(*)c(=O)c8cc6oc5cc43)CC7(C)C)cc2)(C(F)(F)F)C(F)(F)F)cc1,0.262427253297967
+*Oc1ccc(-c2c(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c(-c3ccc4c(c3)Oc3c(C#N)c(*)c(*)c(C#N)c3O4)c(-c3ccc(C)cc3)c2-c2ccc(C)cc2)cc1O*,0.2576658795290176
+*c1c(C)c(C)c(-n2c(=O)c3cc4oc5cc6c(cc5oc4cc3c2=O)C2(CC(C)(C)c3cc4oc5cc7c(=O)n(*)c(=O)c7cc5oc4cc32)CC6(C)C)c(C)c1C,0.2561503662589406
+*c1ccc(-c2ccc(Oc3ccc(C4(c5ccc(Oc6ccc(-c7ccc(-n8c(=O)c9cc%10c(=O)n(*)c(=O)c%10cc9c8=O)cc7)cc6C(F)(F)F)cc5)c5ccccc5C(=O)N4c4ccccc4)cc3)c(C(F)(F)F)c2)cc1,0.2530880849960242
+*c1cccc2c(-n3c(=O)c4cc5oc6cc7c(cc6oc5cc4c3=O)C3(CC(C)(C)c4cc5oc6cc8c(=O)n(*)c(=O)c8cc6oc5cc43)CC7(C)C)cccc12,0.2507943342384857
+*c1c(C)cc(C)c(N2C(=O)c3ccc(C(C4=CC5C(=O)N(*)C(=O)C5C=C4)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1C,0.2506846196469248
+*C1=CC2C(C=C1C)c1cc(C)c(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc1S2(=O)=O,0.2499453318535027
+*c1c(C)c(C)c(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(*)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c(C)c1C,0.2451424033069245
+*c1ccc(Oc2ccc3ccccc3c2-c2c(Oc3ccc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(*)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)cc3C)ccc3ccccc23)c(C)c1,0.2448319276236039
+*c1ccc(-c2ccc(Oc3ccc4c(c3)C3(CC4(C)C)CC(C)(C)c4ccc(Oc5ccc(-c6ccc(N7C(=O)c8ccc(C(c9ccc%10c(c9)C(=O)N(*)C%10=O)(C(F)(F)F)C(F)(F)F)cc8C7=O)cc6)cc5C(F)(F)F)cc43)c(C(F)(F)F)c2)cc1,0.2427662280334859
+*c1c(C)c(C)c(N2C(=O)c3ccc(Oc4cc(C)c(Oc5ccc6c(c5)C(=O)N(*)C6=O)c(C)c4C)cc3C2=O)c(C)c1C,0.240552965720644
+*Oc1ccc(C2(c3ccc4c(c3)Oc3cc5nc6cc7c(cc6nc5cc3O4)C(C)(C)CC73CC(C)(C)c4cc5nc6cc(*)c(*)cc6nc5cc43)C3C=CC=CC3C3C=CC=CC32)cc1O*,0.2375176787256305
+*c1c(C)cc(C)c(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(*)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1C,0.2361234010560657
+*c1ccc(C(c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2)(C(F)(F)F)C(F)(F)F)cc1,0.2346382643373068
+*C1=CC2Cc3cc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(*)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)ccc3C2C=C1,0.2279020813444565
+*c1ccc2c(c1)Cc1cc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)ccc1-2,0.2279020813444565
+*c1ccc(Oc2ccc3ccccc3c2-c2c(Oc3ccc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(*)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)cc3)ccc3ccccc23)cc1,0.227175669962065
+*c1ccc2c(c1)C1(CC2(C)C)CC(C)(C)c2ccc(N3C(=O)c4cc5c(cc4C3=O)C3(CC(C)(C)c4cc6c(cc43)C(=O)N(*)C6=O)CC5(C)C)cc21,0.2269740391248706
+*c1cccc(N2C(=O)c3ccc(C(C4=CC5C(=O)N(*)C(=O)C5C=C4)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1C,0.2186677814886108
+*N=P(*)(OCCOCCOC)OCCOCCOC,0.2136539322572068
+*c1cc2c(cc1O)C1(CC2(C)C)CC(C)(C)c2cc(N3C(=O)C4C(C3=O)C3(Br)C(Br)=C(Br)C4(Br)C4C(=O)N(*)C(=O)C43)c(O)cc21,0.2088749436294026
+*C1=NC2C=C(C(c3ccc4oc(-c5ccc(C(c6ccc(*)cc6)(C(F)(F)F)C(F)(F)F)cc5)nc4c3)(C(F)(F)F)C(F)(F)F)C=CC2O1,0.2058770689747071
+*c1cccc(C(c2cccc(-c3nnc(*)n3-c3ccccc3)c2)(C(F)(F)F)C(F)(F)F)c1,0.2040551002904724
+*c1ccc(-c2ccc(Oc3ccc4c(c3)C3(CC4(C)C)CC(C)(C)c4ccc(Oc5ccc(-c6ccc(N7C(=O)c8ccc(Oc9ccc%10c(c9)C(=O)N(*)C%10=O)cc8C7=O)cc6)cc5C(F)(F)F)cc43)c(C(F)(F)F)c2)cc1,0.2034351530851974
+*/N=C1/c2cc(C(c3ccc4c(c3)C(=O)n3c-4nc4c(Oc5ccc(*)c(*)c5)cccc43)(C(F)(F)F)C(F)(F)F)ccc2C(=O)N1*,0.2025008200605298
+*/N=C1/c2ccc(C(c3ccc4c(c3)-c3nc5cc(Oc6ccc(*)c(*)c6)ccc5n3C4=O)(C(F)(F)F)C(F)(F)F)cc2C(=O)N1*,0.2025008200605298
+*CN1CN(*)Cc2cc(C3(c4cc(*)c(*)c(C)c4)C4CC5CC(C4)CC3C5)ccc21,0.2007003628663135
+*c1cc2c(cc1O)C1(CC2(C)C)CC(C)(C)c2cc(N3C(=O)C4C5C=CC(C6C(=O)N(*)C(=O)C56)C4C3=O)c(O)cc21,0.2005368014149591
+*c1ccc(-c2ccc(Oc3ccc(C4(c5ccc(Oc6ccc(-c7ccc(N8C(=O)c9ccc(C(C%10=CC%11C(=O)N(*)C(=O)C%11C=C%10)(C(F)(F)F)C(F)(F)F)cc9C8=O)cc7)cc6C(F)(F)F)cc5)c5ccccc5-c5ccccc54)cc3)c(C(F)(F)F)c2)cc1,0.1996893462179871
+*c1cc(C(c2ccc(C)c(-n3c(=O)c4cc5oc6cc7c(cc6oc5cc4c3=O)C3(CC(C)(C)c4cc5oc6cc8c(=O)n(*)c(=O)c8cc6oc5cc43)CC7(C)C)c2)(C(F)(F)F)C(F)(F)F)ccc1C,0.1963530897177934
+*c1ccc(-c2nnc(-c3ccc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(*)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)cc3)o2)cc1,0.1951545499735456
+*c1ccc(Oc2ccc(Oc3ccc(*)cc3)c3c2C2c4ccccc4C3c3ccccc32)cc1,0.1838161214785947
+*c1ccc(C(c2ccc(-c3nnc(*)o3)cc2)(C(F)(F)F)C(F)(F)F)cc1,0.1721242947818639
+*c1cc(C)c(N2C(=O)c3ccc(C(C4=CC5C(=O)N(*)C(=O)C5C=C4)(C(F)(F)F)C(F)(F)F)cc3C2=O)cc1C,0.1669376941834301
+*C1=CC2c3cc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(*)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)ccc3NC2C=C1,0.1666516761208325
+*c1ccc2c(c1)Oc1ccc(C3(c4ccc5c(c4)Oc4ccc(*)cc4O5)c4ccccc4-c4ccccc43)cc1O2,0.1654980900574496
+*c1ccc(-c2ccc(Oc3ccc4c(c3)C(C)(c3ccc(Oc5ccc(-c6ccc(N7C(=O)c8ccc(C(c9ccc%10c(c9)C(O)N(*)C%10O)(C(F)(F)F)C(F)(F)F)cc8C7=O)cc6)cc5C(F)(F)F)cc3)CC4(C)C)c(C(F)(F)F)c2)cc1,0.1645620927124935
+*c1ccc(C2(c3ccc(*)cc3)c3ccccc3-c3ccccc32)cc1,0.1625931039190791
+*c1c(C)cc(C)c(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)c1C,0.1617772585228076
+*c1c(C)c2c(c(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c1C)C(C)(C)CC2,0.1616900312118412
+*c1cc(C)c(C)c(N2C(=O)c3ccc(Oc4cc(C)c(Oc5ccc6c(c5)C(=O)N(*)C6=O)c(C)c4C)cc3C2=O)c1C,0.1611564641488312
+*c1c(C)c(C)c(N2C(=O)c3ccc(C(C4=CC5C(=O)N(*)C(=O)C5C=C4)(C(F)(F)F)C(F)(F)F)cc3C2=O)c(C)c1C,0.1542581948665067
+*c1ccc(Oc2ccc(C(c3ccccc3)(c3ccccc3)c3ccc(Oc4ccc(*)cc4)cc3)cc2)cc1,0.1542351509051012
+*c1cccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(*)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1C,0.1537343070483405
+*c1c(C)c(C)c(N2C(=O)c3ccc(Oc4c(C)ccc(C)c4Oc4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)c(C)c1C,0.1505701753475468
+*c1cc2c(cc1C)-c1cc(C)c(N3C(=O)c4ccc(S(=O)(=O)c5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)cc1S2(=O)=O,0.1451404236799867
+*c1ccc(Cc2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c(O)c2)cc1O,0.1434618264732279
+*c1ccc(C(C)(C)c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2)cc1,0.1416137648664726
+*c1ccc(N2C(=O)c3ccc(C(C4=CC5C(=O)N(*)C(=O)C5C=C4)(C(F)(F)F)C(F)(F)F)cc3C2=O)cc1,0.1413381231043273
+*c1ccc(C)c(-c2cc(C)c(-c3cc(*)ccc3C)cc2C)c1,0.1409847467333691
+*c1ccc(C2(c3ccc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(*)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)cc3)c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc32)cc1,0.1390140164807485
+*c1ccc2c3c(ccc2c1)OC1Oc2ccc4cc(N5C(=O)c6ccc(C(c7ccc8c(c7)C(=O)N(*)C8=O)(C(F)(F)F)C(F)(F)F)cc6C5=O)ccc4c2C31,0.1377482456408711
+*c1cc(N2C(=O)c3ccc(C(C4=CC5C(=O)N(*)C(=O)C5C=C4)(C(F)(F)F)C(F)(F)F)cc3C2=O)cc(C(F)(F)F)c1,0.1359433349996042
+*c1cc(C)c(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(*)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c(C)c1,0.1326600031168796
+*c1ccc2c3c(ccc2c1)OC1CC3c2c(ccc3cc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(*)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)ccc23)O1,0.1278397849604902
+*OC(=O)c1cccc(C(=O)Oc2c(C)cc(C(C)(C)c3cc(C)c(O*)c(C)c3)cc2C)c1,0.1268906139496965
+*c1c(C)cc(-c2cc(C)c(-c3cc(C)c(N4C(=O)c5ccc(C(C)(C)C6=CC7C(=O)N(*)C(=O)C7C=C6)cc5C4=O)c(C)c3)cc2C)cc1C,0.125518704078489
+*c1c(C)c(C)c(N2C(=O)c3ccc(Oc4cc(C(C)(C)C)cc(C)c4Oc4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)c(C)c1C,0.123778983031269
+*Nc1cccc(C(c2cccc(NC(=O)C3=CC4C(C=C3)C(C)(c3ccc(C(*)=O)cc3)CC4(C)C)c2)(C(F)(F)F)C(F)(F)F)c1,0.1232662611102535
+*c1ccc(-c2ccc(Oc3ccc(C4(c5ccc(Oc6ccc(-c7ccc(N8C(=O)c9ccc(C(=O)C%10=CC%11C(=O)N(*)C(=O)C%11C=C%10)cc9C8=O)cc7)cc6C(F)(F)F)cc5)c5ccccc5-c5ccccc54)cc3)c(C(F)(F)F)c2)cc1,0.1221069908079313
+*c1ccc(-c2ccc(Oc3ccc4c(c3)C(C)(c3ccc(Oc5ccc(-c6ccc(N7C(=O)c8ccc(C(=O)c9ccc%10c(c9)C(O)N(*)C%10O)cc8C7=O)cc6)cc5C(F)(F)F)cc3)CC4(C)C)c(C(F)(F)F)c2)cc1,0.1188598246531793
+*c1ccc(Oc2ccc(N3C(=O)c4cc(Oc5ccc(C(C)(C)C)cc5)c(-c5cc6c(cc5Oc5ccc(C(C)(C)C)cc5)C(=O)N(*)C6=O)cc4C3=O)cc2)cc1,0.1132839306252162
+*C1=CCC(C(c2ccc(-c3nnc(*)o3)cc2)(C(F)(F)F)C(F)(F)F)C=C1,0.1116667991464035
+*C1=CC2C(C=C1)C(C)(C)CC2(C)c1ccc(-c2nnc(*)o2)cc1,0.1087599419599989
+*c1ccc(C(c2ccc(N3C(=O)c4ccc(Oc5cc(C)c(Oc6ccc7c(c6)C(=O)N(*)C7=O)c(C)c5C)cc4C3=O)cc2)(C(F)(F)F)C(F)(F)F)cc1,0.1065268040075619
+*c1ccc(C)c(N2C(=O)c3ccc(C(C4=CC5C(=O)N(*)C(=O)C5C=C4)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1,0.1055860028385171
+*c1ccc(-c2ccc(C(*)(C(F)(F)F)C(F)(F)F)cc2)cc1,0.1017477917878324
+*c1ccc(Oc2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2)cc1,0.1000700073663569
+*c1ccc(-c2ccc(Oc3ccc4c(c3)C(C)(c3ccc(Oc5ccc(-c6ccc(N7C(=O)c8ccc(Oc9ccc%10c(c9)C(O)N(*)C%10O)cc8C7=O)cc6)cc5C(F)(F)F)cc3)CC4(C)C)c(C(F)(F)F)c2)cc1,0.0991727734298351
+*c1ccc(C2(c3ccc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(*)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)cc3)c3ccccc3-c3ccccc32)cc1,0.0967536686649093
+*c1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N5C(=C)c6ccc7c8c(ccc(c68)C5=C)C(=C)N(*)C7=C)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1,0.0899297258269025
+*c1ccc(Oc2cc3c(cc2C)OC2(CC3(C)C)CC(C)(C)c3cc(Oc4ccc(*)cc4)c(C)cc3O2)cc1,0.0835979987883144
+*Oc1c(Br)cc(C(c2cc(Br)c(OC(=O)c3cc(C(*)=O)cc(C(C)(C)C)c3)c(Br)c2)(C(F)(F)F)C(F)(F)F)cc1Br,0.0831221973598825
+*c1cc2c(cc1C)-c1cc(C)c(N3C(=O)c4cc5c(cc4C3=O)S(=O)(=O)c3cc4c(cc3S5(=O)=O)C(=O)N(*)C4=O)cc1S2(=O)=O,0.0803144719083415
+*C1C(*)C2CC1C1CC([Si](C)(C)C)C21,0.0803056057480013
+*c1ccc(-c2cc(C)c(-c3ccc(*)cc3C)cc2C)c(C)c1,0.0790273826628522
+*c1c(C)c(C)c(N2C(=O)c3ccc(Oc4c(C)cccc4Oc4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)c(C)c1C,0.0766294931913689
+*C(C)=C(*)C(C)C,0.0757480645644659
+*Oc1c(Br)cc(C(c2cc(Br)c(OC(*)=O)c(Br)c2)(C(F)(F)F)C(F)(F)F)cc1Br,0.0741200481681081
+*c1cccc(N2C(=O)c3ccc(C(C4=CC5C(=O)N(*)C(=O)C5C=C4)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1,0.0726217841296876
+*c1c(C)c(C)c(N2C(=O)c3ccc(Oc4cc(C)ccc4Oc4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)c(C)c1C,0.0698440641110891
+*C1=CC2C(=O)N(c3ccc(Oc4ccc(N5C(=O)c6ccc(*)cc6C5=O)cc4)cc3)C(=O)C2C=C1,0.0651816425313345
+*c1ccc(-c2ccc(-c3ccc(C(*)(c4ccccc4)C(F)(F)F)cc3)cc2)cc1,0.0645212953501677
+*c1c(C)cc(-c2cc(C)c(N3C(=O)c4ccc(Oc5cc(C)c(Oc6ccc7c(c6)C(=O)N(*)C7=O)c(C)c5C)cc4C3=O)c(C)c2)cc1C,0.0628415641921655
+*c1c(C)cc(-c2cc(C)c(N3C(=O)c4cc5c(cc4C3=O)S(=O)(=O)c3cc4c(cc3S5(=O)=O)C(=O)N(*)C4=O)c(C)c2)cc1C,0.0592374399233401
+*Oc1c(C)cc(C(c2cc(C)c(OC(*)=O)c(C)c2)(C(F)(F)F)C(F)(F)F)cc1C,0.0588404166199674
+*C1=CC2C(=O)c3cc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(*)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)ccc3C2C=C1,0.0579684622430325
+*c1ccc(Oc2ccc(N3C(=O)c4cc(Oc5ccccc5)c(-c5cc6c(cc5Oc5ccccc5)C(=O)N(*)C6=O)cc4C3=O)cc2)cc1,0.0574212181169231
+*c1cccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(*)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1,0.0572787964394161
+*Nc1ccc(-c2ccc(NC(=O)C3=CC4C(C=C3)C(C)(c3ccc(C(*)=O)cc3)CC4(C)C)cc2C(F)(F)F)c(C(F)(F)F)c1,0.0541002413864688
+*Oc1ccc(S(=O)(=O)c2ccc(Oc3c(C)cc(C(C)(C)c4cc(C)c(*)c(C)c4)cc3C)cc2)cc1,0.0539166504399399
+*C(=C(*)c1cccc(O)c1)c1ccc(C(C)(C)C)cc1,0.0534997348452257
+*c1ccc(Oc2ccc(N3C(=O)c4cc(Oc5ccc(C)cc5)c(-c5cc6c(cc5Oc5ccc(C)cc5)C(=O)N(*)C6=O)cc4C3=O)cc2)cc1,0.0529202016476118
+*c1ccccc1Oc1ccc2ccccc2c1-c1c(Oc2ccccc2N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(*)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)ccc2ccccc12,0.0517943162477501
+*c1c(C)cc(Cc2cc(C)c(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c(C)c2)cc1C,0.0515571145803743
+*c1ccc(C2(c3ccc(*)cc3)OC(=O)c3ccccc32)cc1,0.0499268088891409
+*c1ccc(C(c2ccc(N3C(=O)c4ccc(C5=CC6C(=O)N(*)C(=O)C6C=C5)cc4C3=O)cc2)(C(F)(F)F)C(F)(F)F)cc1,0.0491529838534705
+*c1ccc(Oc2ccc(N3C(=O)c4cc5c(cc4C3=O)S(=O)(=O)c3cc4c(cc3S5(=O)=O)C(=O)N(*)C4=O)cc2)cc1,0.0469657268529721
+*Oc1c(Br)cc(C2(c3cc(Br)c(OC(=O)c4cc(C(*)=O)cc(C(C)(C)C)c4)c(Br)c3)C3C=CC=CC3C3C=CC=CC32)cc1Br,0.0456685433531944
+*c1ccc(C(c2ccc(-n3c(=O)c4cc5c(=O)n(*)c(=O)c5cc4c3=O)cc2)(C(F)(F)F)C(F)(F)F)cc1,0.0449666215351307
+*C1=CC2c3cc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(*)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)ccc3N(CC)C2C=C1,0.043457231892251
+*c1cc(C)c(C)c(N2C(=O)c3ccc(Oc4cc(C)ccc4Oc4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)c1C,0.0431651560298844
+*C(=C(*)c1ccc(C(C)(C)C)cc1)c1ccc(O)cc1,0.0424445118944412
+*c1ccc(-c2ccc(Oc3ccc4c(c3)C(C)(c3ccc(Oc5ccc(-c6ccc(-n7c(=O)c8cc9c(=O)n(*)c(=O)c9cc8c7=O)cc6)cc5C(F)(F)F)cc3)CC4(C)C)c(C(F)(F)F)c2)cc1,0.0416322571137086