Upload polymer_O2_N2/negative.csv

polymer_O2_N2/negative.csv

@@ -0,0 +1,151 @@
+smiles,score
+*c1c(C)cc2c(c1C)C1c3ccccc3C2c2cc(C)c(-n3c(=O)c4cc5c(=O)n(*)c(=O)c5cc4c3=O)c(C)c21,0.4927352828373184
+*c1c(C)cc2c(c1C)C1c3ccccc3C2c2cc(C)c(N3C(=O)C4C5C=CC(C6C(=O)N(*)C(=O)C56)C4C3=O)c(C)c21,0.4920558019137785
+*c1cccc(C2=NC3C=C(C(c4ccc5oc(-c6cccc(*)c6)nc5c4)(C(F)(F)F)C(F)(F)F)C=CC3O2)c1,0.4901418852323266
+*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)c2ccccc12,0.4777578294229222
+*c1c(C)cc2c(c1C)C1c3ccccc3C2c2cc(C)c(N3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(*)C5=O)c(C)c21,0.477158001891828
+*C(C)=C(*)[Si](C)(C)C,0.4733026177664674
+*Oc1cc2c(cc1O*)C1(CC2(C)C)CC(C)(C)c2cc3c(cc21)Oc1cc2nc4cc5c(cc4nc2cc1O3)C(C)(C)CC51CC(C)(C)c2cc3nc4cc(*)c(*)cc4nc3cc21,0.4732221952709678
+*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,0.4732221952709678
+*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*,0.4706710394011375
+*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)c1O3,0.4617343494740092
+*c1cc2c(cc1C)-c1cc(C)c(N3C(=O)c4ccc(S(=O)(=O)c5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)cc1S2(=O)=O,0.4556597699817863
+*Oc1cc2c(cc1O*)C1(CC2(C)C)CC(C)(C)c2cc3c(cc21)Oc1c(c(C(F)(F)F)c(*)c(*)c1S(=O)(=O)c1ccccc1)O3,0.4528149366217371
+*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)cc21,0.4490537068275557
+*CN1CN(*)Cc2cc(C3(c4cc(*)c(*)c(C)c4)C4CC5CC(C4)CC3C5)ccc21,0.4398442359855762
+*C(=C(*)c1ccc(S(=O)(=O)O)cc1)c1ccc(S(=O)(=O)O)cc1,0.4363896102249498
+*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,0.4344307629439429
+*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)c5cc4oc3cc21,0.4308040602359324
+*c1ccc(Oc2ccc(N3C(=O)c4ccc(C(=O)c5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)cc2)cc1,0.4307220984706317
+*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)cc1,0.4298825204485655
+*c1ccc(Oc2ccc(-c3ccc(-c4ccc(Oc5ccc(N6C(=O)c7ccc(C(c8ccc9c(c8)C(=O)N(*)C9=O)(C(F)(F)F)C(F)(F)F)cc7C6=O)cc5)c(C(F)(F)F)c4)s3)cc2C(F)(F)F)cc1,0.419535786336498
+*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*,0.4192955211762863
+*Oc1cc2c(cc1O*)C1(CC2(C)C)CC(C)(C)c2cc3c(cc21)Oc1c(C#N)c(*)c(*)c(C(=O)O)c1O3,0.4149901418443205
+*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)C1,0.4143108767504085
+*c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(N4C(=O)c5ccc(-c6nc7ccc(Cc8ccc9nc(*)oc(=O)c9c8)cc7c(=O)o6)cc5C4=O)cc3)cc1)C2=O,0.4130816272414397
+*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)cc1,0.4110316730976687
+*c1ccc(Oc2ccc(-c3cccc(-c4ccc(Oc5ccc(N6C(=O)c7ccc(C(c8ccc9c(c8)C(=O)N(*)C9=O)(C(F)(F)F)C(F)(F)F)cc7C6=O)cc5)c(C(F)(F)F)c4)n3)cc2C(F)(F)F)cc1,0.4103953842347285
+*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)c2ccccc12,0.4028400368852423
+*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*,0.3978954440654352
+*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,0.3963058280508863
+*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,0.3953635357621083
+*c1ccc2c(c1)C1c3ccccc3C2c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc21,0.394852917375097
+*C(=O)c1ccc(C(c2ccc3c(c2)C(=O)n2c-3nc3cc4nc(*)n(*)c4cc32)(C(F)(F)F)C(F)(F)F)cc1*,0.3942516199759101
+CC#CSCCCC,0.3927739243491246
+*/N=C1/c2ccc(C(c3ccc4c(c3)-c3nc5cc(Oc6ccc(*)c(*)c6)ccc5n3C4=O)(C(F)(F)F)C(F)(F)F)cc2C(=O)N1*,0.3922872103489165
+*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)c2ccccc12,0.3906938776572187
+*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)c21,0.3894458039326597
+*/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*,0.3868921784622103
+*Oc1ccc(C2(c3ccc4c(c3)Oc3cc5nc6cc7c(cc6nc5cc3O4)C(C)(C)CC73CC(C)(C)c4cc5nc6cc(*)c(*)cc6nc5cc43)C3C=CC=CC3C3C=CC=CC32)cc1O*,0.3849423108990014
+*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)cc1,0.3829458659828234
+*c1ccc(-c2ccc(Oc3ccc(C4(c5ccc(Oc6ccc(-c7ccc(N8C(=O)c9ccc(OC%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)cc1,0.3825148063388222
+*Oc1cc(C)c(C2(c3cc(C(C)C)c(Oc4ccc(S(=O)(=O)c5ccc(*)cc5)cc4)cc3C)OC(=O)c3ccccc32)cc1C(C)C,0.3776916418647715
+*c1c(C)cc(-c2cc(C)c(N3C(=O)c4ccc(C(C)(C)C5=CC6C(=O)N(*)C(=O)C6C=C5)cc4C3=O)c3ccccc23)c2ccccc12,0.3746901503719781
+*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)cc1,0.3738477392236674
+*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)cc1,0.3732132602109579
+*c1ccc(*)c(C(=O)c2ccccc2)c1,0.3729444440378613
+*c1ccc(Oc2ccc(-c3ccc(-c4ccc(-c5ccc(Oc6ccc(N7C(=O)c8ccc(C(c9ccc%10c(c9)C(=O)N(*)C%10=O)(C(F)(F)F)C(F)(F)F)cc8C7=O)cc6)c(C(F)(F)F)c5)cc4)cc3)cc2C(F)(F)F)cc1,0.3726978793487168
+*Oc1c(Br)cc(C2(c3cc(Br)c(OC(=O)c4cccc(C(*)=O)c4)c(Br)c3)C3C=CC=CC3C3C=CC=CC32)cc1Br,0.3724846624008733
+*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)cc1,0.3705415085254113
+*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,0.3690527139639842
+*Oc1c(C)cc(C2(c3cc(C)c(OC(=O)c4cc(C(*)=O)cc(C(C)(C)C)c4)c(Br)c3)C3C=CC=CC3C3C=CC=CC32)cc1Br,0.3685061195315382
+*Oc1cc2c(cc1O*)C(C)(C)CC1(CC(C)(C)c3cc4c(cc3O1)Oc1c(C#N)c(*)c(*)c(C#N)c1O4)O2,0.3647843345843463
+*Oc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccc4c(c3)Oc3c(C#N)c(*)c(*)c(C#N)c3O4)c(-c3ccccc3)c2-c2ccccc2)cc1O*,0.3644387481280646
+*c1ccc2c(c1)Cc1cc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)ccc1-2,0.3644203986925718
+*Oc1ccc(C(c2ccc(Oc3ccc(C(=O)c4ccc(*)cc4)cc3)cc2)C2C=CC=CC2C(=O)O)cc1,0.3640461013849638
+*Oc1c(Br)cc(C2(c3cc(Br)c(OC(=O)c4cc(C(*)=O)cc(C(C)(C)C)c4)c(Br)c3)OC(=O)c3ccccc32)cc1Br,0.3632021754448732
+*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,0.3623188062965211
+*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)c1,0.3617392996990813
+*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,0.3616969671658994
+*Oc1cc(C)c(C2(c3cc(C)c(Oc4ccc(C(=O)c5ccc(*)cc5)cc4)cc3C)OC(=O)C3C=CC=CC32)cc1C,0.3605266754546382
+*Oc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(*)cc4)cc3)cc2)c2ccccc2C(=O)O)cc1,0.3565130320947347
+*c1cccc2c(-n3c(=O)c4cc5oc6cc7c(cc6oc5cc4c3=O)C3(CC(C)(C)c4cc5oc6cc8c(=O)n(*)c(=O)c8cc6oc5cc43)CC7(C)C)cccc12,0.3561900254253245
+*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)cc1,0.356042995156123
+*C(C)=C(*)C(C)C,0.3556972022095315
+*c1cccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(*)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1C,0.3547820161313761
+*Oc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(*)c(C(OC)(C(F)(F)F)C(F)(F)F)c4)cc3C(OC)(C(F)(F)F)C(F)(F)F)cc2)cc1,0.3545521069225122
+*Oc1ccc(C2(c3ccc(Oc4ccc(C(=O)c5ccc(*)cc5)cc4)c(C)c3)OC(=O)C3C=CC=CC32)cc1C,0.3538410228154874
+*Oc1ccc(C(c2ccc(Oc3ccc(C(=O)c4ccc(*)cc4)cc3)c(C(C)C)c2)C2C=CC=CC2C(=O)O)cc1C(C)C,0.3521767163459021
+*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)CC2,0.34964825109382
+*Oc1c(Br)cc(C(C)(C)c2cc(Br)c(OC(=O)c3cc(C(*)=O)cc(C(C)(C)C)c3)c(Br)c2)cc1Br,0.3489818320966933
+*C1C(*)C2CC1C1CC([Si](C)(C)C)C21,0.3488739710139507
+*C1=CC2C(C=C1)C(C)(C)CC2(C)c1ccc(-c2nnc(*)o2)cc1,0.3475423172390885
+*c1ccc(Oc2ccc(-c3ccc(-c4ccc(Oc5ccc(N6C(=O)c7ccc(C(c8ccc9c(c8)C(=O)N(*)C9=O)(C(F)(F)F)C(F)(F)F)cc7C6=O)cc5)c(C(F)(F)F)c4)cc3)cc2C(F)(F)F)cc1,0.3469799168822713
+*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,0.3468150059984697
+*C=CCCC*,0.3466214846465956
+*c1c(C)cc(-c2cc(C)c(-c3cc(C)c(*)c(C)c3)cc2C)cc1C,0.3463756385622452
+*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,0.3460289818015797
+*NC(=O)c1ccc(C(c2ccc(C(=O)Nc3c(C)cc4c(c3C)C3c5ccccc5C4c4cc(C)c(*)c(C)c43)cc2)(C(F)(F)F)C(F)(F)F)cc1,0.3453993426629261
+*c1ccc(-c2nnc(-c3cccc(-c4nnc(*)n4-c4ccccc4)c3)n2-c2ccccc2)cc1,0.3450520073996082
+*c1ccc2c3c(ccc2c1)OC1Oc2ccc4cc(N5C(=O)c6ccc(C(c7ccc8c(c7)C(=O)N(*)C8=O)(C(F)(F)F)C(F)(F)F)cc6C5=O)ccc4c2C31,0.3448774776044025
+*C(=C(*)c1cccc(O)c1)c1ccc(C(C)(C)C)cc1,0.3445094053842447
+*C1=CCC(C(c2ccc(-c3nnc(*)o3)cc2)(C(F)(F)F)C(F)(F)F)C=C1,0.3440434366212572
+*Oc1c(C)cc(C2(c3cc(C)c(OC(=O)c4cc(C(*)=O)cc(C(C)(C)C)c4)c(C)c3)C3C=CC=CC3C3C=CC=CC32)cc1C,0.3417048878095121
+*c1cc(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(*)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1,0.3412143845169691
+*CC(C#N)(C#N)CC(*)OC(C)=O,0.3390462087623656
+*Oc1cc2c(cc1O*)C1(CC2(C)CC)c2cc3c(cc2C(C)(CC)C1C)Oc1c(C#N)c(*)c(*)c(C#N)c1O3,0.3385194107458797
+*C1=CC2Cc3cc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(*)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)ccc3C2C=C1,0.3379754577679386
+*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,0.3379014103316723
+*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)c1,0.3363317828741562
+*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,0.3359077999884059
+*c1c(C)c2c(c(N3C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)c1C)C(C)(C)CC2,0.3349905441034966
+*c1ccc(-c2ccc(Oc3ccc(C4(c5ccc(Oc6ccc(-c7ccc(N8C(=O)c9ccc(Oc%10ccc(C(C)(C)c%11ccc(OC%12=CC%13C(=O)N(*)C(=O)C%13C=C%12)cc%11)cc%10)cc9C8=O)cc7)cc6C(F)(F)F)cc5)c5ccccc5-c5ccccc54)cc3)c(C(F)(F)F)c2)cc1,0.3348464227295048
+*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)c1,0.3342712103526363
+*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,0.3339217984661746
+*c1ccc2c(c1)C(=O)n1c-2nc2ccc(Oc3ccc4c(c3)nc3n4C(=O)c4ccc(C(*)(C(F)(F)F)C(F)(F)F)cc4-3)cc21,0.3333194706709674
+*c1c(C)c2c(c(N3C(=O)c4ccc(-c5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)c1C)C(C)(C)CC2,0.3333191697069125
+*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,0.3331092536628587
+*Oc1ccc(S(=O)(=O)c2ccc(Oc3c(C)cc(C(C)(C)c4cc(C)c(*)c(C)c4)cc3C)cc2C(O)(C(F)(F)F)C(F)(F)F)c(C(O)(C(F)(F)F)C(F)(F)F)c1,0.3327827694470036
+*Oc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(*)c5ccccc45)cc3)cc2)cc1,0.3324118436890528
+*Nc1ccc(C(C)(C)c2ccc(NC(=O)c3ccc(Oc4cc(C(C)(C)C)c(Oc5ccc(C(*)=O)cc5)cc4C(C)(C)C)cc3)cc2)cc1,0.3323533808078339
+*Oc1c(Br)cc(C2(c3cc(Br)c(OC(=O)c4cc(C(*)=O)cc(C(C)(C)C)c4)c(Br)c3)OC(=O)C3C=CC=CC32)cc1Br,0.3315391671895357
+*c1cccc(C(c2cccc(-c3nnc(*)n3-c3ccc(O)cc3)c2)(C(F)(F)F)C(F)(F)F)c1,0.3311920064856044
+*NC(=O)c1cc(C(=O)Nc2ccc(C3(c4ccc(*)cc4)C4C=CC=CC4C4C=CC=CC43)cc2)cc(C(C)(C)C)c1,0.3305288713542441
+*Oc1ccc(Oc2cccc(*)c2C#N)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1,0.3303795126058967
+*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)cc21,0.3298090961887855
+*c1cc2c(cc1Br)C(C)(C)CC2(C)c1ccc(N2C(=O)c3ccc(C(=O)C4=CC5C(=O)N(*)C(=O)C5C=C4)cc3C2=O)cc1,0.3295107720304333
+*c1c(C)c(C)c(N2C(=O)c3ccc(Oc4c(C)ccc(C)c4Oc4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)c(C)c1C,0.32886602636892
+*c1cccc(N2C(=O)c3ccc(C(C4=CC5C(=O)N(*)C(=O)C5C=C4)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1,0.3281034669923078
+*Oc1c(C)cc(C(C)(C)c2cc(C)c(OC(=O)c3cc(C(*)=O)cc(C(C)(C)C)c3)c(Br)c2)cc1Br,0.3280817546750676
+*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,0.3280413956502029
+*c1cc(C)c2c(c1)S(=O)(=O)c1cc(N3C(=O)c4ccc(-c5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)cc(C)c1-2,0.3257609484253915
+*CC(*)c1ccc(S(=O)(=O)[O-])cc1,0.3249600338567295
+*c1ccc2c(c1)C(=O)n1c-2nc2ccc(Oc3ccc4c(c3)nc3n4C(=O)c4ccc(*)cc4-3)cc21,0.324382555798602
+*c1c(C)cc(C)c(-n2c(=O)c3cc4c(=O)n(*)c(=O)c4cc3c2=O)c1C,0.3243495211817674
+*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)cc1,0.3237241655409812
+*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)c5cc4oc3cc21,0.3237241655409812
+*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)c1,0.323542414985157
+*C1=CC2c3cc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(*)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)ccc3NC2C=C1,0.3230203043996436
+*c1cccc(-c2cc(C)c(-c3cccc(*)c3C)cc2C)c1C,0.3229436432822749
+*c1ccc(N(c2ccccc2)c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2)cc1,0.3226435955975628
+*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)cc1,0.3214522258088064
+*=CC1CC(C=*)C2C1C([Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C)C2[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C,0.3212783741343774
+*Nc1c(C)cc(C(C)(C)c2cc(C)c(NC(=O)c3ccc(Oc4cc(C(C)(C)C)c(Oc5ccc(C(*)=O)cc5)cc4C(C)(C)C)cc3)c(C)c2)cc1C,0.3211665346164066
+*Oc1c(Br)cc(C(c2cc(Br)c(OC(*)=O)c(Br)c2)(C(F)(F)F)C(F)(F)F)cc1Br,0.321081574634497
+*Oc1ccc(C2(c3ccc(Oc4ccc(C(=O)c5ccc(C(=O)c6ccc(*)cc6)cc5)cc4)cc3)OC(=O)C3C=CC=CC32)cc1,0.3203513936454452
+*c1ccc(-c2ccc(Oc3ccc4c(c3)C(C)(c3ccc(Oc5ccc(-c6ccc(N7C(=O)c8ccc(Oc9ccc(C(C)(C)c%10ccc(Oc%11ccc%12c(c%11)C(O)N(*)C%12O)cc%10)cc9)cc8C7=O)cc6)cc5C(F)(F)F)cc3)CC4(C)C)c(C(F)(F)F)c2)cc1,0.3202286153091506
+*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=C1,0.3195517396946159
+*c1ccc(Cc2ccc(N3C(=O)c4ccc(C(=O)c5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)cc2)cc1,0.3192758179978558
+*C(=C(*)c1ccc(S(=O)(=O)O)cc1)c1ccc(C(C)(C)C)cc1,0.3190809360961804
+*c1ccc2c(c1)C1c3ccccc3C2c2cc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)ccc21,0.3184439911234592
+*/C(C)=C(/*)[Si](C)(C)C(C)C,0.3178334837263074
+*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)cc1,0.3178132019823045
+*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,0.3175453200844551
+*OC(=O)Oc1c(Br)cc(C(C)(C)c2cc(Br)c(*)c(Br)c2)cc1Br,0.3170717856214288
+*Oc1cc(C)c(C2(c3cc(C)c(Oc4ccc(S(=O)(=O)c5ccc(*)cc5)cc4)cc3C)OC(=O)c3ccccc32)cc1C,0.3170609816735479
+*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,0.3154348101870566
+*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,0.3153167568198937
+*Nc1cccc(NC(=O)C2=CC3C(C=C2)C(C)(c2ccc(C(*)=O)cc2)CC3(C)C)c1,0.315088784022165
+*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)cc1,0.315079942192217
+*CC(*)c1ccc(C(C)(C)C)cc1,0.3150254401154305
+*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,0.3149556104830371
+*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=CC2O1,0.3132197880391021
+*Nc1cccc(S(=O)(=O)c2cccc(NC(=O)C3=CC4C(C=C3)C(C)(c3ccc(C(*)=O)cc3)CC4(C)C)c2)c1,0.3127780039146351
+*c1cc(C)c(C)c(N2C(=O)c3ccc(Oc4cc(C)c(Oc5ccc6c(c5)C(=O)N(*)C6=O)c(C)c4C)cc3C2=O)c1C,0.3124825758364064
+*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)c1,0.3122400368646304
+*c1cc2c(cc1*)C(C)(c1ccc(N3C(=O)c4ccc(C(=O)C5=CC6C(=O)N(*)C(=O)C6C=C5)cc4C3=O)cc1)CC2(C)C,0.3119517753981023
+*c1c(C)cc(C)c(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)c1C,0.3112052400110308
+*c1ccc(-c2cc(C)c(-c3ccc(*)c(C)c3)cc2C)cc1C,0.31073050369808
+*c1c(C)cc(C)c(N2C(=O)c3ccc(Oc4ccc(Oc5ccc6c(c5)C(=O)N(*)C6=O)cc4)cc3C2=O)c1C,0.310218737143475
+*c1cccc(C(c2cccc(-c3nnc(*)n3-c3ccccc3)c2)(C(F)(F)F)C(F)(F)F)c1,0.3100514710549474
+*Oc1c(Br)cc(C2(c3cc(Br)c(OC(=O)c4cccc(C(*)=O)c4)c(Br)c3)OC(=O)c3ccccc32)cc1Br,0.3089531404964989