Upload polymer_H2_N2/negative.csv

polymer_H2_N2/negative.csv

@@ -0,0 +1,151 @@
+smiles,score
+*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)cc21,0.4949733189168854
+*C(=C(*)c1ccc2c(c1)C(C)(C)CC2(C)C)c1cc(F)cc(F)c1,0.4787082304296361
+*C(=C(*)c1ccc2c(c1)C(C)(C)CC2(C)C)c1cccc(F)c1,0.4774895928708196
+*c1c(C)cc2c(c1C)C1c3ccccc3C2c2cc(C)c(N3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(*)C5=O)c(C)c21,0.4607050038807343
+*C(=C(*)c1ccc2c(c1)C(C)(C)C(C)(C)C2(C)C)c1ccccc1,0.4517577974332827
+*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)c1O3,0.4409347505731724
+*C(=C(*)c1ccc2c(c1)C(C)(C)CC2(C)C)c1ccccc1,0.4304199271760289
+*CN1CN(*)Cc2cc(C3(c4cc(*)c(*)c(C)c4)C4CC5CC(C4)CC3C5)ccc21,0.4279550625924886
+*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,0.4275840572240719
+*Oc1cc2c(cc1O*)C1(CC2(C)C)CC(C)(C)c2cc3c(cc21)Oc1cc2nc4cc5c(cc4nc2cc1O3)C(C)(C)CC51CC(C)(C)c2cc3nc4cc(*)c(*)cc4nc3cc21,0.4275840572240719
+*C(C)=C(*)[Si](C)(C)C,0.4011210323944316
+*C(=C(*)c1ccc2c(c1)C(C)(C)CC2(C)C)c1ccc(Br)cc1,0.3997078792897237
+*C(=C(*)c1ccc2c(c1)C(C)(C)CC2(C)C)c1ccc(Cl)cc1,0.396187128525888
+*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)c21,0.3520348399271737
+*c1cc2c(cc1C)-c1cc(C)c(N3C(=O)c4ccc(S(=O)(=O)c5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)cc1S2(=O)=O,0.3441202101390797
+*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)C1,0.3366094545371001
+*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,0.3353836469762707
+*C(C)=C(*)C(C)C,0.3315005845698643
+*c1ccc2c(c1)C1c3ccccc3C2c2cc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)ccc21,0.3228614109125196
+*/C(C)=C(/*)[Si](C)(C)C,0.3097862413505732
+*c1ccc2c(c1)C1c3ccccc3C2c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc21,0.3051062945458369
+*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)c5cc4oc3cc21,0.2980751114400473
+*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,0.2958482541724885
+*/C(C)=C(/*)[Si](C)(C)C(C)C,0.2941182028631564
+*Oc1c(Br)cc(C2(c3cc(Br)c(OC(=O)c4cccc(C(*)=O)c4)c(Br)c3)C3C=CC=CC3C3C=CC=CC32)cc1Br,0.2936506419855129
+*C(=C(*)c1ccc2c(c1)C(C)(C)CC2(C)C)c1ccc(C)cc1,0.2777128218294915
+*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,0.276147370056274
+*c1cc2c(cc1O)C1(CC2(C)C)CC(C)(C)c2cc(N3C(=O)C4C5C=CC(C6C(=O)N(*)C(=O)C56)C4C3=O)c(O)cc21,0.2714987525221766
+*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)c1,0.2695798249991836
+*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)cc1,0.2693066604319787
+*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*,0.2692926570111622
+*Oc1cc2c(cc1O*)C1(CC2(C)C)CC(C)(C)c2cc3c(cc21)Oc1c(C#N)c(*)c(*)c(C(=O)O)c1O3,0.2648919731444621
+*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,0.2641962256219341
+*CC(*)(C)C(=O)OC(C)(C)C,0.2558620810961132
+*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,0.2525938944777119
+*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)c2ccccc12,0.242862110486234
+*Oc1ccc(C(C)(C)c2ccc(C(C)(C)c3ccc(Oc4ccc(S(=O)(=O)c5ccc(*)cc5)cc4)cc3)cc2)cc1,0.2378270705021843
+*C1=CC2c3cc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(*)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)ccc3NC2C=C1,0.2319087957654899
+*C(=C(*)c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1ccc(F)cc1,0.2317392611751885
+*c1cccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(*)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1C,0.2243652724549141
+*C(=C(*)c1cccc(O)c1)c1ccc(C(C)(C)C)cc1,0.2240519371329316
+*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,0.2229200844904659
+*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,0.2225299658846851
+*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*,0.2196508958926055
+*Oc1ccc(C2(c3ccc4c(c3)Oc3cc5nc6cc7c(cc6nc5cc3O4)C(C)(C)CC73CC(C)(C)c4cc5nc6cc(*)c(*)cc6nc5cc43)C3C=CC=CC3C3C=CC=CC32)cc1O*,0.2181362831407707
+*C(=C(*)c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccccc1,0.21315868217647
+*C(=C(*)c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1cccc(F)c1,0.2039871924598603
+*c1ccc2c(c1)C(=O)n1c-2nc2ccc(Oc3ccc4c(c3)nc3n4C(=O)C(*)C3*)cc21,0.2031609654271879
+*c1ccc(S(=O)(=O)c2ccc(N3C(=O)c4ccc(-c5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)cc2)cc1,0.2031289253890951
+*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,0.1987571070055989
+*C(=C(*)c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1ccc(F)c(F)c1,0.1962669430129695
+*Oc1cc2c(cc1O*)C1(CC2(C)CC)c2cc3c(cc2C(C)(CC)C1C)Oc1c(C#N)c(*)c(*)c(C#N)c1O3,0.194750067148723
+*C(=C(*)c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1ccc(Br)cc1,0.1892271666663026
+*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,0.1863885407993155
+*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,0.1860679297325631
+*C(=C(*)c1ccc2c(c1)C(C)(C)c1cc([Si](C)(C)C)ccc1-2)c1ccccc1,0.1849077734729599
+*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,0.1834978101547515
+*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)c2ccccc12,0.1826434218519106
+*c1c(C)cc(C)c(-n2c(=O)c3cc4c(=O)n(*)c(=O)c4cc3c2=O)c1C,0.1825125684873558
+*Oc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(*)cc4)cc3)cc2)cc1,0.1807298261231111
+*c1c(C)cc(-c2cc(C)c(-c3cc(C)c(*)c(C)c3)cc2C)cc1C,0.1797467426383925
+*c1cccc(N2C(=O)c3ccc(C(C4=CC5C(=O)N(*)C(=O)C5C=C4)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1C,0.1785453373816059
+*c1ccc2c3c(ccc2c1)OC1Oc2ccc4cc(N5C(=O)c6ccc(C(c7ccc8c(c7)C(=O)N(*)C8=O)(C(F)(F)F)C(F)(F)F)cc6C5=O)ccc4c2C31,0.1784433653988808
+*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)cc21,0.1774357708603491
+*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,0.1750345125026422
+*c1c(C)c(C)c(N2C(=O)c3ccc(Oc4c(C)ccc(C)c4Oc4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)c(C)c1C,0.1746760399236286
+*c1cccc(N2C(=O)c3ccc(C(C4=CC5C(=O)N(*)C(=O)C5C=C4)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1,0.1735743277976333
+*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=C1,0.1697578331465861
+*C(=C(*)c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1ccccc1,0.1628282024502286
+*c1cccc(-c2cc(C)c(-c3cccc(*)c3C)cc2C)c1C,0.1625204284206618
+*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*,0.1625196476763171
+*Oc1cc2c(cc1O*)C(C)(C)CC1(CC(C)(C)c3cc4c(cc3O1)Oc1c(C#N)c(*)c(*)c(C#N)c1O4)O2,0.1624570059103665
+*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,0.157783596583845
+*c1ccc(C(c2ccc(N3C(=O)c4ccc(C(=O)c5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)cc2)(C(F)(F)F)C(F)(F)F)cc1,0.1531135173915547
+*c1c(C)cc(C)c(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)c1C,0.1507820251494176
+*c1ccc(Cc2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2)cc1,0.1505164523803377
+*C1C2CC(C1*)C([Si](C)(C)C)C2,0.1454427544237363
+*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,0.1442087613695015
+*c1ccc2c(c1)C(=O)n1c-2nc2ccc(Oc3ccc4c(c3)nc3n4C(=O)c4ccc(*)cc4-3)cc21,0.1441319431736176
+*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,0.1438524638512581
+*c1ccc2c(c1)C(=O)n1c-2nc2ccc(Oc3ccc4c(c3)nc3n4C(=O)c4ccc(C(*)(C(F)(F)F)C(F)(F)F)cc4-3)cc21,0.1419742056366189
+*Oc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccc4c(c3)Oc3c(C#N)c(*)c(*)c(C#N)c3O4)c(-c3ccccc3)c2-c2ccccc2)cc1O*,0.1311028802216848
+*C1=NC2C=C(C(c3ccc4oc(-c5ccc6cc(*)ccc6c5)nc4c3)(C(F)(F)F)C(F)(F)F)C=CC2O1,0.1266490475650656
+*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,0.1260460206900755
+*c1ccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(*)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)cc1,0.1256868892260694
+*Oc1ccc2c(c1)-c1nc3cc(Oc4ccc5nc6n(c5c4)C(=O)c4cc(*)ccc4-6)ccc3n1C2=O,0.1255136237060612
+*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)cc1,0.1251561062689672
+*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,0.1240498816491455
+*c1c(C)c(C)c(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)c(C)c1C,0.1224274162044463
+*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,0.1211139385968245
+*c1cccc2c(-n3c(=O)c4cc5oc6cc7c(cc6oc5cc4c3=O)C3(CC(C)(C)c4cc5oc6cc8c(=O)n(*)c(=O)c8cc6oc5cc43)CC7(C)C)cccc12,0.1184770858994699
+*C1=CC2C(=O)N(c3ccc(Oc4ccc(N5C(=O)c6ccc(*)cc6C5=O)cc4)cc3)C(=O)C2C=C1,0.1181719777252783
+*C(=C(*)c1ccc([Si](C)(C)C)cc1)c1ccccc1,0.1148129055280301
+*c1ccc2c(c1)C(=O)n1c-2nc2ccc(-c3ccc4c(c3)nc3n4C(=O)c4ccc(C(*)(C(F)(F)F)C(F)(F)F)cc4-3)cc21,0.1130732138623462
+*c1ccc(C(C)(C)c2cccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c2)cc1,0.1119191089563562
+*CC(*)(C)C(=O)OC,0.1091554814729951
+*c1cc2c(cc1*)C(C)(c1ccc(N3C(=O)c4ccc(C(=O)C5=CC6C(=O)N(*)C(=O)C6C=C5)cc4C3=O)cc1)CC2(C)C,0.1074324360417047
+*c1ccc(C)c(-c2cc(C)c(-c3cc(*)ccc3C)cc2C)c1,0.1062186592677769
+*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,0.105422394095705
+*c1ccc(-c2cc(C)c(-c3ccc(*)cc3C)cc2C)c(C)c1,0.1014683669579301
+*C(=C(*)c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1ccc(C(C)(C)C)cc1,0.100688097133775
+*C(=C(*)c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1cc(F)cc(F)c1,0.1001531951769847
+*Oc1cc(C)c(C(c2cc(C(C)C)c(Oc3ccc(S(=O)(=O)c4ccc(*)cc4)cc3)cc2C)c2ccccc2C(=O)O)cc1C(C)C,0.0975530643994873
+*c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(N4C(=O)c5ccc(-c6nc7ccc(Cc8ccc9nc(*)oc(=O)c9c8)cc7c(=O)o6)cc5C4=O)cc3)cc1)C2=O,0.0974573899017254
+*c1cc(C)c(C)c(N2C(=O)c3ccc(Oc4cc(C)c(Oc5ccc6c(c5)C(=O)N(*)C6=O)c(C)c4C)cc3C2=O)c1C,0.0973939431988049
+*Oc1c(Br)cc(C2(c3cc(Br)c(OC(=O)c4cccc(C(*)=O)c4)c(Br)c3)OC(=O)C3C=CC=CC32)cc1Br,0.0959418735583816
+*C1C(*)C2CC1C1CC([Si](C)(C)C)C21,0.0948535919174324
+*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,0.0934647588572579
+*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=C1,0.0928783226331726
+*C1C(*)C2CC1C1C2C([Si](C)(C)C)C1[Si](C)(C)C,0.0911245098843993
+*c1c(C)cc(-c2cc(C)c(N3C(=O)c4ccc(Oc5cc(C(C)(C)C)c(Oc6ccc7c(c6)C(=O)N(*)C7=O)cc5C(C)(C)C)cc4C3=O)c(C)c2)cc1C,0.0910205830089052
+*Oc1cc(C)c(C2(c3cc(C)c(Oc4ccc(C(=O)c5ccc(*)cc5)cc4)cc3C)OC(=O)C3C=CC=CC32)cc1C,0.0901403931833373
+*Oc1c(Br)cc(C(C)(C)c2cc(Br)c(OC(=O)c3cc(C(*)=O)cc(C(C)(C)C)c3)c(Br)c2)cc1Br,0.0883783686502575
+*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=CC2O1,0.0875048839050938
+*Oc1c(Br)cc(C2(c3cc(Br)c(OC(=O)c4cccc(C(*)=O)c4)c(Br)c3)OC(=O)c3ccccc32)cc1Br,0.0869392026629223
+*Oc1c(C)cc(C(C)(C)c2cc(C)c(OC(=O)c3cccc(C(*)=O)c3)c(Br)c2)cc1Br,0.0869036910026896
+*c1cc(-c2nc3cc(-c4ccc5[nH]c(*)nc5c4)ccc3[nH]2)cc(C(C)(C)C)c1,0.0820517922920536
+*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)c1,0.0810379786606414
+*c1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(N6C(=O)c7ccc(C(c8ccc9c(c8)C(=O)N(*)C9=O)(C(F)(F)F)C(F)(F)F)cc7C6=O)c(C)c5)cc4)c4ccccc4-c4ccccc43)cc2)cc1C,0.0786524134262813
+*c1c(C)c(C)c(N2C(=O)c3ccc(Oc4c(C)cccc4Oc4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)c(C)c1C,0.077807685972937
+*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)O1,0.0754651333393034
+*c1c(C)cc(C)c(N2C(=O)c3ccc(C4=CC5C(=O)N(*)C(=O)C5C=C4)cc3C2=O)c1C,0.072293332738923
+*Oc1c(C)cc(-c2cc(C)c(Oc3ccc(S(=O)(=O)c4ccc(*)cc4)cc3)c(C)c2C)c(C)c1C,0.0713333459031646
+*c1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(N6C(=O)c7ccc(C(c8ccc9c(c8)C(=O)N(*)C9=O)(C(F)(F)F)C(F)(F)F)cc7C6=O)cc5C(F)(F)F)cc4)c4ccccc4-c4ccccc43)cc2)c(C(F)(F)F)c1,0.0706216708928755
+*C(=C(*)c1ccc2c(c1)C(C)(C)c1cc(Br)ccc1-2)c1ccccc1,0.0702959082208839
+*c1c(C)c(C)c(N2C(=O)c3ccc(Oc4cc(C)ccc4Oc4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)c(C)c1C,0.0673560882875008
+*c1ccc(-c2ccc(N3C(=O)c4ccc(Oc5cc(C(C)(C)C)ccc5Oc5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)c(OC)c2)cc1OC,0.063388851873599
+*c1cccc(Oc2cccc(N3C(=O)c4ccc(C(C5=CC6C(=O)N(*)C(=O)C6C=C5)(C(F)(F)F)C(F)(F)F)cc4C3=O)c2)c1,0.0569997695555701
+*c1cccc(Oc2cccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c2)c1,0.0569997695555701
+*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)cc1,0.0559840252669394
+*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)c5cc4oc3cc21,0.0559840252669394
+*c1c(C)cc(-c2cc(C)c(N3C(=O)c4ccc(C(=O)Oc5ccc(C(c6ccc(OC(=O)c7ccc8c(c7)C(=O)N(*)C8=O)cc6)(C(F)(F)F)C(F)(F)F)cc5)cc4C3=O)c(C)c2)cc1C,0.0433914470738852
+*Oc1c(C)cc(C(C)(C)c2cc(C)c(OC(=O)c3cc(C(*)=O)cc(C(C)(C)C)c3)c(C)c2)cc1C,0.041777590886461
+*c1c(C)cc(C)c(N2C(=O)c3ccc(C(=O)C4=CC5C(=O)N(*)C(=O)C5C=C4)cc3C2=O)c1C,0.0367835300336427
+*C(=C(*)c1cccc(O[Si](C)(C)C(C)(C)C)c1)c1ccc(C(C)(C)C)cc1,0.036019004773473
+*Oc1c(C)cc(C(C)(C)c2cc(C)c(OC(=O)c3cccc(C(*)=O)c3)c(C)c2)cc1C,0.0316750212380834
+*c1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(N6C(=O)c7ccc(C(c8ccc9c(c8)C(=O)N(*)C9=O)(C(F)(F)F)C(F)(F)F)cc7C6=O)cc5)cc4)c4ccccc4-c4ccccc43)cc2)cc1,0.030611847718531
+*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)c1,0.0296914750293222
+*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,0.0268109564284158
+*c1ccc(Oc2cccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c2)cc1,0.0264233807562432
+*c1cc(C)c(C)c(N2C(=O)c3ccc(Oc4cc(C(C)(C)C)ccc4Oc4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)c1C,0.0258504958379857
+*c1cc(C)c(C)c(N2C(=O)c3ccc(Oc4cc(C)ccc4Oc4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)c1C,0.0252947432867893
+*c1ccc(Oc2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2)cc1,0.0243609942440565
+*C1=NC2C=C(C(c3ccc4oc(-c5ccc(C(=O)c6ccc(*)cc6)cc5)nc4c3)(C(F)(F)F)C(F)(F)F)C=CC2O1,0.0232123900298415
+*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)cc1,0.0176553315276053
+*C(=C(*)c1ccc(C(C)(C)C)cc1)c1ccc(O)cc1,0.0144279372008937
+*C(=C(*)c1ccc2c(ccc3ccccc32)c1)c1ccccc1,0.0137474616332557
+*c1c(C)c(C)c(N2C(=O)c3ccc(Oc4cc(C(C)(C)C)ccc4Oc4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)c(C)c1C,0.0113226866062117
+*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)cc1,0.0109042476519489
+*C(=C(*)c1ccc2c(c1)Cc1ccccc1-2)c1ccc([Si](C)(C)C)cc1,0.0053304162766582