Upload polymer_CO2_N2/negative.csv

polymer_CO2_N2/negative.csv

@@ -0,0 +1,151 @@
+smiles,score
+*Oc1cc2c(cc1O*)C1(CC2(C)CC)c2cc3c(cc2C(C)(CC)C1C)Oc1c(C#N)c(*)c(*)c(C#N)c1O3,0.4975149368765592
+*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)c2ccccc12,0.4708461338417793
+*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,0.463521802465284
+*CN1CN(*)Cc2cc3c(cc21)C1c2ccccc2C3c2cc(*)c(*)cc21,0.4570331863323962
+*c1c(C)cc(-c2cc(C)c(N3C(=O)c4cc5c(cc4C3=O)C3(C)c4ccccc4C5(C)c4cc5c(cc43)C(=O)N(*)C5=O)c3ccccc23)c2ccccc12,0.4535832178828463
+*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*,0.4528859442167896
+*c1c(C)cc(-c2cc(C)c(-n3c(=O)c4cc5oc6cc7c(cc6oc5cc4c3=O)C3(C)CCC7(C)c4cc5oc6cc7c(=O)n(*)c(=O)c7cc6oc5cc43)c3ccccc23)c2ccccc12,0.4386960499603571
+*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)c2ccccc12,0.4342497904794742
+*c1c(C)cc(-c2cc(C)c(N3C(=O)c4cc5c(cc4C3=O)C3(C)CCC5(C)c4cc5c(cc43)C(=O)N(*)C5=O)c3ccccc23)c2ccccc12,0.4296727823885133
+*Oc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccc4c(c3)Oc3c(C#N)c(*)c(*)c(C#N)c3O4)c(-c3ccccc3)c2-c2ccccc2)cc1O*,0.4254241764458724
+*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*,0.4221035417688341
+*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)c2ccccc12,0.4089446485069965
+*Oc1cc2c(cc1O*)C(C)(C)CC1(CC(C)(C)c3cc4c(cc3O1)Oc1c(C#N)c(*)c(*)c(C#N)c1O4)O2,0.4070513304780159
+*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)c21,0.4018445171428211
+*c1c(C)cc2c(c1C)C1c3ccccc3C2c2cc(C)c(-n3c(=O)c4cc5c(=O)n(*)c(=O)c5cc4c3=O)c(C)c21,0.3988845500955948
+*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*,0.3827665283725976
+*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)cc21,0.3784242200519794
+*Oc1cc2c(cc1O*)C1(CC2(C)C)CC(C)(C)c2cc3c(cc21)Oc1cc2nc4cc5c(cc4nc2cc1O3)C(C)(C)CC51CC(C)(C)c2cc3nc4cc(*)c(*)cc4nc3cc21,0.377844816450237
+*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,0.377844816450237
+*c1ccc(C(c2ccc(-c3nc4cc(C(c5ccc6oc(*)nc6c5)(C(F)(F)F)C(F)(F)F)ccc4o3)cc2)(C(F)(F)F)C(F)(F)F)cc1,0.3716735486789333
+*CC(C)C(=O)OCCOC(=O)C(C)C*,0.3649446841366139
+*c1ccc2c(c1)-c1nc3ccc(-c4ccc5c(c4)nc4n5C(=O)c5cc(C(c6ccc(-c7nc8cc(C(c9ccc%10oc(-c%11ccc(C(*)(C(F)(F)F)C(F)(F)F)cc%11)nc%10c9)(C(F)(F)F)C(F)(F)F)ccc8o7)cc6)(C(F)(F)F)C(F)(F)F)ccc5-4)cc3n1C2=O,0.3612458494187465
+*c1c(C)cc(-c2cc(C)c(N3C(=O)c4ccc(C(C)(C)C5=CC6C(=O)N(*)C(=O)C6C=C5)cc4C3=O)c3ccccc23)c2ccccc12,0.3509049465349514
+*C=CCCC*,0.3506466880200554
+*Oc1ccc(C2(c3ccc4c(c3)Oc3cc5nc6cc7c(cc6nc5cc3O4)C(C)(C)CC73CC(C)(C)c4cc5nc6cc(*)c(*)cc6nc5cc43)C3C=CC=CC3C3C=CC=CC32)cc1O*,0.3379578550538529
+*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,0.3371567000079296
+*C1C(*)C2CC1C1CC([Si](C)(C)C)C21,0.3294026796462885
+*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,0.3289962489124201
+*Oc1cc2c(cc1O*)C1(CC2(C)C)CC(C)(C)c2cc3c(cc21)Oc1c(c(C(F)(F)F)c(*)c(*)c1S(=O)(=O)c1ccccc1)O3,0.3289133545712537
+*c1c(C)cc2c(c1C)C1c3ccccc3C2c2cc(C)c(N3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(*)C5=O)c(C)c21,0.3217574669273149
+*CN1CN(*)Cc2cc3c(cc21)=CC1C2CC(c4cc5cc6c(cc5cc42)CN(*)CN6C*)C1C=3,0.3126431224212502
+*C(=C(*)c1ccc(-c2ccccc2)cc1)c1ccccc1,0.2858565153645411
+*Oc1cc2c(cc1O*)C1(CC2(C)C)CC(C)(C)c2cc3c(cc21)Oc1c(C#N)c(*)c(*)c(C(=O)O)c1O3,0.2815739481355448
+*C(=C(*)c1ccc(S(=O)(=O)O)cc1)c1ccc(C(C)(C)C)cc1,0.2731988790744726
+*c1cccc2c(-n3c(=O)c4cc5oc6cc7c(cc6oc5cc4c3=O)C3(CC(C)(C)c4cc5oc6cc8c(=O)n(*)c(=O)c8cc6oc5cc43)CC7(C)C)cccc12,0.272911571864185
+*c1cccc(C2=NC3C=C(C(c4ccc5oc(-c6cccc(*)c6)nc5c4)(C(F)(F)F)C(F)(F)F)C=CC3O2)c1,0.272254405444754
+*C1C(*)C2CC1C1C2C([Si](C)(C)C)C1[Si](C)(C)C,0.2686803652106087
+*C(=C(*)c1cccc(O)c1)c1ccc(C(C)(C)C)cc1,0.2655010018704526
+*c1c(C)cc2c(c1C)C1c3ccccc3C2c2cc(C)c(N3C(=O)C4C5C=CC(C6C(=O)N(*)C(=O)C56)C4C3=O)c(C)c21,0.2533294365804788
+*C(=C(*)c1ccc([Si](C)(C)C)cc1)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1,0.2455077175167401
+*C(=C(*)c1ccc(S(=O)(=O)O)cc1)c1ccc(S(=O)(=O)O)cc1,0.2393939361874228
+*OC1C(C)CC(*)C(S(=O)(=O)O)C1C,0.2369453468017155
+*O[Si](*)(C)C,0.2358662728306004
+*C(C)=C(*)C(C)C,0.2343274229900496
+*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)c1,0.234023049657726
+*C(C)=C(*)[Si](C)(C)C,0.2178882489880186
+*C(=C(*)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1)c1ccccc1,0.2134447549337055
+*C(=C(*)c1ccc(C(C)(C)C)cc1)c1ccc(O)cc1,0.21242839662751
+*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)c21,0.2117575308834502
+*CC(*)(C)C(=O)OCCOCCOCC,0.2094959557622151
+*C(=C(*)c1ccc(-c2ccc([Si](C)(C)C)cc2)cc1)c1ccccc1,0.2022541349485365
+*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)c5cc4oc3cc21,0.201291003474767
+*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)cc1,0.201291003474767
+*O[Si](*)(C)CCC(F)(F)F,0.1911064858990523
+*/C(C)=C(/*)[Si](C)(C)C(C)C,0.1759251962261874
+*O[Si](*)(C)c1ccccc1,0.1745037362721551
+*O[Si](*)(C)CCC,0.1730556227671214
+*c1ccc(C(c2ccc(-c3nnc(*)n3-c3ccc(O)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1,0.1668580572889537
+*CN1CN(*)Cc2cc(C3(c4cc(*)c(*)c(C)c4)C4CC5CC(C4)CC3C5)ccc21,0.1613248236017301
+*/C(C)=C(/*)[Si](C)(C)CC,0.1474487921715408
+*C(=C(*)c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1ccc(F)c(F)c1,0.1427907606934692
+*CC(*)c1ccc([Si](C)(C)CCCC(F)(F)F)cc1,0.137481108128729
+*C(=C(*)c1ccc([Si](C)(C)C)cc1)c1ccc(O[Si](C)(C)C(C)(C)C)cc1,0.1348711353063719
+*c1c(C)cc(-c2cc(C)c(-c3cc(C)c(*)c(C)c3)cc2C)cc1C,0.1305278851883837
+*CC(*)(C)C(=O)OCCOCCOCCOCC,0.1251228510611561
+*C(=C(*)c1ccc2c(c1)CCC2)c1ccc([Si](C)(C)C)cc1,0.1201977666417815
+*C(=C(*)c1ccc2c(c1)C(C)(C)c1cc(Br)ccc1-2)c1ccccc1,0.1198140243744781
+*CC(*)C(=O)OCC,0.1193595238229794
+*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,0.1156534589874536
+*c1cccc(-c2cc(C)c(-c3cccc(*)c3C)cc2C)c1C,0.1110218174284063
+*C(=C(*)c1ccc(C(C)(C)C)cc1)c1ccc(O[Si](C)(C)C(C)(C)C)cc1,0.1101455667098112
+*C(=C(*)c1ccc([Si](C)(C)C)cc1)c1ccccc1,0.1098567632966727
+*C(=C(*)c1ccc2c(ccc3ccccc32)c1)c1ccccc1,0.1075539300299321
+*c1ccc(-c2ccc(-c3ccc(C(*)(c4ccccc4)C(F)(F)F)cc3)cc2)cc1,0.1058205541374519
+*C(=C(*)c1ccc2c(c1)C(C)(C)c1cc([Si](C)(C)C)ccc1-2)c1ccccc1,0.1038750096590808
+*C(=C(*)c1ccc2c(ccc3ccccc32)c1)c1ccc([Si](C)(C)C)cc1,0.1004204746321824
+*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,0.095850615113721
+*/C(C)=C(/*)[Si](C)(C)C,0.0855213414010968
+*C(=C(*)c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1ccccc1,0.083419721653856
+*C(=C(*)c1ccc2c(c1)Cc1ccccc1-2)c1ccccc1,0.0827102984685825
+*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,0.0786205121180017
+*c1ccc(-c2ccc(C(*)(c3ccccc3)C(F)(F)F)cc2)cc1,0.075845639703403
+*c1cc(C)c(C)c(N2C(=O)c3ccc(Oc4cc(C)c(Oc5ccc6c(c5)C(=O)N(*)C6=O)c(C)c4C)cc3C2=O)c1C,0.0749994562036426
+*C(=C(*)c1ccc(O[Si](C)(C)C(C)(C)C)cc1)c1ccc(F)cc1,0.0745329660107745
+*c1c(C)cc(C)c(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)c1C,0.0741313443249755
+*c1ccc(-c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c(N)c2)cc1N,0.0713730398505256
+*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,0.0703217191580543
+*C(=C(*)c1cccc([Si](C)(C)C)c1)c1ccccc1,0.0648896177801495
+*C(=C(*)c1ccc2c(c1)C(C)(C)CC2(C)C)c1ccc(Cl)cc1,0.0637063332842017
+*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)cc21,0.0631005138845359
+*C(=C(*)c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1ccc(Br)cc1,0.0578656171814677
+*C(=C(*)c1ccc2c(c1)Cc1ccccc1-2)c1ccc([Si](C)(C)C)cc1,0.0575622646838428
+*C(=C(*)c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1ccc(F)cc1,0.0533872716769789
+*C(=C(*)c1ccc(C(C)(C)C)cc1)c1ccccc1,0.0436894194009683
+*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,0.0429435979707744
+*C(=C(*)c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1ccc([Si](C)(C)C)cc1,0.0419021306237181
+*C(=C(*)c1ccc(C[Si](C)(C)C)cc1)c1ccccc1,0.0409719572601177
+*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)cc1,0.0383222902058604
+*C1=CC2C(C=C1)C(C)(C)CC2(C)c1ccc(-c2nnc(*)o2)cc1,0.0381099286059629
+*C(=C(*)c1ccc2c(c1)C1(CC1)c1ccccc1-2)c1ccc([Si](C)(C)C)cc1,0.0379705974722598
+*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)cc1,0.0327478529394074
+*=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,0.0321471806803292
+*c1ccc2c(c1)C1c3ccccc3C2c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc21,0.0310276326025027
+*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,0.02947992177099
+*CC=C(C*)[Si](OC(C)C)(OC(C)C)OC(C)C,0.0289804246675602
+*c1ccc(C2(c3ccc(*)cc3)OC(=O)c3ccccc32)cc1,0.0284012100151542
+*C(=C(*)c1ccc2c(c1)C(C)(C)C(C)(C)C2(C)C)c1ccccc1,0.027959216372607
+*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)cc1,0.025112974031608
+*C(=C(*)c1ccc2c(c1)C1(CC1)c1ccccc1-2)c1ccccc1,0.0233956856897037
+*C(=C(*)c1ccc2c(c1)C(C)(C)CC2(C)C)c1ccc(Br)cc1,0.0224165622186448
+*c1ccc(Oc2ccc(N3C(=O)c4cc(Oc5ccc(C)cc5)c(-c5cc6c(cc5Oc5ccc(C)cc5)C(=O)N(*)C6=O)cc4C3=O)cc2)cc1,0.0221220072973593
+*C(=C(*)c1ccc2c(c1)C(C)(C)CC2(C)C)c1ccccc1,0.0184615108427362
+*c1c(C)c(C)c(N2C(=O)c3ccc(Oc4c(C)ccc(C)c4Oc4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)c(C)c1C,0.0171517258145279
+*C(=C(*)c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)c1ccccc1,0.0157029301221021
+*C[Si](*)(C)C,0.0155382655908768
+*C(=C(*)c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1cc(F)cc(F)c1,0.0124759615781043
+*C(=C(*)c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1cccc(F)c1,0.0121046363034355
+*c1cc2c(cc1O)C1(CC2(C)C)CC(C)(C)c2cc(N3C(=O)C4C5C=CC(C6C(=O)N(*)C(=O)C56)C4C3=O)c(O)cc21,0.0120961284854681
+*c1ccc(Cc2ccc(N3C(=O)c4cc(Oc5ccccc5)c(-c5cc6c(cc5Oc5ccccc5)C(=O)N(*)C6=O)cc4C3=O)cc2)cc1,0.0119532450195407
+*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)cc1,0.0041518595509177
+*C(=C(*)c1ccc2c(c1)C(C)(C)CC2(C)C)c1ccc(F)cc1,0.0034059084641395
+*N=P(*)(Oc1ccccc1)Oc1ccccc1,0.0
+*c1ccc(Oc2ccc(N3C(=O)c4cc(Oc5ccccc5)c(-c5cc6c(cc5Oc5ccccc5)C(=O)N(*)C6=O)cc4C3=O)cc2)cc1,0.0
+*Oc1ccc(C(=O)c2ccc(Oc3ccc(C4(c5ccc(*)cc5)C5C=CC=CC5C5C=CC=CC54)cc3)cc2)c2ccccc12,0.0
+*Nc1ccc(S(=O)(=O)c2ccc(NC(=O)c3cc(C(*)=O)cc(-c4ccccc4)c3)cc2)cc1,0.0
+*c1ccc(S(=O)(=O)c2ccc(N3C(=O)c4ccc(C5=CC6C(=O)N(*)C(=O)C6C=C5)cc4C3=O)cc2)cc1,0.0
+*c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(N4C(=O)c5ccc(-c6nc7ccc(Cc8ccc9nc(*)oc(=O)c9c8)cc7c(=O)o6)cc5C4=O)cc3)cc1)C2=O,0.0
+*c1ccc(N(c2ccccc2)c2ccc(N3C(=O)c4ccc(OC5=CC6C(=O)N(*)C(=O)C6C=C5)cc4C3=O)cc2)cc1,0.0
+*NC(=O)c1ccc(C(=O)Nc2ccc(C3(c4ccc(*)cc4)C4C=CC=CC4C4C=CC=CC43)cc2)cc1,0.0
+*NC(=O)c1cccc(C(=O)Nc2ccc(C3(c4ccc(*)cc4)C4C=CC=CC4C4C=CC=CC43)cc2)c1,0.0
+*Nc1ccc(*)cc1,0.0
+*Nc1ccc(C2(c3ccc(NC(=O)CN4C(=O)c5ccc(C(*)=O)cc5C4=O)cc3)C3C=CC=CC3C3C=CC=CC32)cc1,0.0
+*Nc1ccc(S(=O)(=O)c2ccc(NC(=O)c3cccc(C(*)=O)c3)cc2)cc1,0.0
+*c1cccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)c1,0.0
+*Nc1ccc(Cc2ccc(NC(=O)CN3C(=O)c4ccc(C(*)=O)cc4C3=O)cc2)cc1,0.0
+*Nc1ccc(Oc2ccc(Oc3ccc(NC(=O)CN4C(=O)c5ccc(C(*)=O)cc5C4=O)cc3)cc2)cc1,0.0
+*CO*,0.0
+*C(=O)c1ccc(C2(c3ccc(C(=O)c4ccc(Oc5ccc(C(=O)c6ccc(Oc7ccc(*)cc7)cc6)cc5)cc4)cc3)OC(=O)c3ccccc32)cc1,0.0
+*c1ccc(Oc2ccc(Oc3ccc(*)cc3)c3c2C2c4ccccc4C3c3ccccc32)cc1,0.0
+*C(=O)n1c(*)nc2cc3nc4c5ccc(*)c6c(*)ccc(c(=O)n4c3cc21)c65,0.0
+*c1cccc(-c2nc3cc(-c4ccc5[nH]c(*)nc5c4)ccc3[nH]2)c1,0.0
+*C(=C(*)c1ccc2c(c1)CCC2)c1ccccc1,0.0
+*C(=C(*)c1ccccc1)c1ccccc1,0.0
+*C(=O)c1ccc(C2(c3ccc(C(=O)c4ccc(Oc5ccc(C(=O)c6ccc(C(=O)c7ccc(Oc8ccc(*)cc8)cc7)cc6)cc5)cc4)cc3)OC(=O)c3ccccc32)cc1,0.0
+*OC(=O)Oc1ccc(C2(c3ccc(*)cc3)CC3CCC2C3)cc1,0.0
+*C(=O)c1ccc(C2(c3ccc(C(=O)c4ccc(Oc5ccc(C(=O)c6cccc(C(=O)c7ccc(Oc8ccc(*)cc8)cc7)c6)cc5)cc4)cc3)OC(=O)c3ccccc32)cc1,0.0
+*c1ccc(*)c(C(=O)c2ccccc2)c1,0.0
+*c1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(S(*)(=O)=O)cc4)cc3)cc2)cc1,0.0
+*c1ccc2c(c1)Oc1ccc(C3(c4ccc5c(c4)Oc4ccc(*)cc4O5)c4ccccc4-c4ccccc43)cc1O2,0.0
+*C1=CC2C(=O)N(c3ccc(Oc4ccc(N5C(=O)c6ccc(*)cc6C5=O)cc4)cc3)C(=O)C2C=C1,0.0