Datasets:
Tasks:
Graph Machine Learning
Modalities:
Text
Formats:
csv
Languages:
English
Size:
10K - 100K
ArXiv:
File size: 2,750 Bytes
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smiles,score
*Cc1ccc(C*)c(Br)c1,0.7263272492689785
*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)cc1,0.7225408817746672
*CN1CN(*)c2cc3c(cc21)C1(C(C)C)c2ccccc2C3(C(C)C)c2cc(*)c(*)cc21,0.7063420859076823
*Oc1cc2c(cc1O*)C(=O)N(c1c(C)c(C)c(-n3c(=O)c4cc5oc6cc7c(cc6oc5cc4c3=O)C3(C(C)C)c4ccccc4C7(C(C)C)c4cc(*)c(*)cc43)c(C)c1C)C2=O,0.6904927295039291
*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)cc1,0.6795074383030871
*c1cc2c(cc1*)C1(C(C)C)c3ccccc3C2(C(C)C)c2cc3c(cc21)Oc1cc2nc(*)c(*)nc2cc1O3,0.6652737160960871
*CN1CN(*)Cc2cc3c(cc21)C1c2ccccc2C3c2cc(*)c(*)cc21,0.6601144963778356
*CN1CN(*)c2cc3c(cc21)C1(C)CCC3(C)c2cc(*)c(*)cc21,0.6387258779706486
*c1c(C)cc(-c2cc(C)c(N3C(=O)c4cc5c(cc4C3=O)C3(C)CCC5(C)c4cc5c(cc43)C(=O)N(*)C5=O)c3ccccc23)c2ccccc12,0.6025925970608474
*CN1CN(*)Cc2cc3c(cc21)=CC1C2CC(c4cc5cc6c(cc5cc42)CN(*)CN6C*)C1C=3,0.6007271867270049
*Oc1cc2c(cc1O*)C1(c3ccccc3-c3cc4c(cc31)Oc1c(C#N)c(*)c(*)c(C#N)c1O4)c1cc(C)c(C)cc1-2,0.5815060024171607
*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)cc1,0.579213704353761
*Oc1cc2c(cc1O*)C1(c3cc(C)ccc3-2)c2cc(C)ccc2-c2cc3c(cc21)Oc1c(C#N)c(*)c(*)c(C#N)c1O3,0.5758708491867658
*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,0.573593776096879
*Oc1cc2c(cc1O*)C1(c3cc(C)c(C)cc3-2)c2cc(C)c(C)cc2-c2cc3c(cc21)Oc1c(C#N)c(*)c(*)c(C#N)c1O3,0.5666897092558218
*c1c(C)cc(-c2cc(C)c(N3C(=O)c4cc5c(cc4C3=O)C3(C)c4ccccc4C5(C)c4cc5c(cc43)C(=O)N(*)C5=O)c3ccccc23)c2ccccc12,0.5612345231424954
*Oc1cc2c(cc1O*)C1(CC2(C)C)CC(C)(C)c2cc3c(cc21)Oc1c(CN)c(*)c(*)c(CN)c1O3,0.5539220819023316
*Oc1cc2c(cc1O*)C1(c3ccccc3-2)c2ccccc2-c2cc3c(cc21)Oc1c(C#N)c(*)c(*)c(C#N)c1O3,0.543488275197577
*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)cc1,0.5367517644042609
*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)c21,0.5320996865043147
*Oc1cc2c(cc1O*)C1(CC2(C)C)CC(C)(C)c2cc3c(cc21)Oc1c(C#N)c(*)c(*)c(C#N)c1O3,0.527582428475433
*c1c(C)cc(-c2cc(C)c(-n3c(=O)c4cc5oc6cc7c(cc6oc5cc4c3=O)C3(C)CCC7(C)c4cc5oc6cc7c(=O)n(*)c(=O)c7cc6oc5cc43)c3ccccc23)c2ccccc12,0.5201457824133717
*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,0.5012412091225859
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