Upload docking_braf/medium.csv

docking_braf/medium.csv

@@ -0,0 +1,151 @@
+smiles,score
+O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1,0.7357142857142858
+N#Cc1ccc(-c2ccc(O[C@@H](C(=O)N3CCCC3)c3ccccc3)cc2)cc1,0.7214285714285714
+Cc1c(NC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(=O)n(-c2ccccc2)n1C,0.7214285714285714
+CC1=C(CNC(=O)c2cc(-c3ccccc3)nc3c2CNN3C(C)C)CN=N1,0.7214285714285714
+Cc1c(C(=O)N2CCOCC2)oc2c1-c1nn(CC(=O)NCc3ccco3)cc1CC2,0.7214285714285714
+Cc1nn(-c2nncc(-c3ccc(Cl)cc3)n2)c2c1[C@H](c1ccccc1)CC(=O)N2,0.7214285714285714
+Cc1[nH]c2ccc(C(=O)Nc3cc(C(C)(C)C)nn3-c3ncccn3)cc2c1C,0.7142857142857143
+Cc1cc(-n2c(C)cc(C[NH2+][C@H](C)c3ccc(F)c(F)c3)c2C)no1,0.7142857142857143
+CCOC(=O)[C@@H]1CCCN(C(=O)c2nc(-c3ccc(C)cc3)n3c2CCCCC3)C1,0.7071428571428572
+O=C(N1CCc2c(F)ccc(F)c2C1)C1(O)Cc2ccccc2C1,0.7071428571428572
+O=C1C[C@H](c2nc(-c3cccnc3)no2)CN1c1cccc(Cl)c1,0.7071428571428572
+C[C@H]1C(=O)N(c2ccc3c(c2)CCC3)CCN1C(=O)c1ccc(Cl)c(Cl)c1,0.7071428571428572
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+COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1OC,0.6285714285714287
+CC[C@H]1CC(=O)N(Cc2ccccc2C#CCCO)C1,0.6285714285714287
+O=C(NCCNC(=O)N1C[C@H]2CC=CC[C@@H]2C1)c1cccnc1,0.6214285714285713
+C=CCn1c(S[C@H](C)C(=O)N2CCC(C)CC2)nnc1-c1ccc(Cl)cc1,0.6214285714285713
+C=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)Nc1cc(OC)ccc1Cl,0.6214285714285713
+CCc1nc2ccccc2c(C(=O)NCc2ccc(OC)c(C(=O)OC)c2)c1C,0.6214285714285713
+C=CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N\S(=O)(=O)c1cccs1,0.6214285714285713
+O=C(Cc1cccc(F)c1F)Nc1cccc(Br)n1,0.6214285714285713
+CC[C@@H](C)[C@@H](NC(=O)c1cccc(F)c1)C(=O)N=c1[nH]c2ccccc2[nH]1,0.6214285714285713
+C[C@@H](NC(=O)COC(=O)/C=C/c1ccc(Cl)cc1)c1ccccc1,0.6142857142857142
+NC(=O)CCOc1ccc(NC(=O)C[C@H]2CCc3ccccc32)cc1,0.6142857142857142
+COC(=O)C1(NC(=O)[C@H]2C[C@H]2c2c(F)cccc2F)CCSCC1,0.6142857142857142
+Cc1ccccc1N1C(=O)C[C@H]([NH+](C2CCCCC2)C2CCCCC2)C1=O,0.6142857142857142
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+O=[N+]([O-])c1c(Nc2cccc3ncccc23)ncnc1N1CCN(c2cccc(Cl)c2)CC1,0.6071428571428571
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+CC(C)(C)n1ncc2c1CCC[C@H]2NC(=O)CSc1nc2ccccc2o1,0.6071428571428571
+CCc1c(C(=O)Nc2ccc3c(c2)NC(=O)CS3)[nH]c(C)c1C(C)=O,0.6071428571428571
+CC(=O)Nc1c2n(c3ccccc13)C[C@](C)(C(=O)NC1CCCCC1)N(C1CCCCC1)C2=O,0.6
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+O=S(=O)(Nc1ccc(N2CCCS2(=O)=O)cc1)c1ccc(F)c(Cl)c1,0.6
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+CCOc1cccc(NC(=O)CCc2ccc(N)cc2)c1,0.5928571428571429
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+CCCc1cc(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)n(C)n1,0.5857142857142856
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+CC(C)[C@@H](Oc1cccc(Cl)c1)C(=O)N1CCC(n2cccn2)CC1,0.5571428571428572
+N#Cc1ccncc1NC[C@@H]1C[C@@]12CCc1ccccc12,0.5571428571428572
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+COc1cc(S(=O)(=O)N2CCN=C2Cc2ccccc2)ccc1Cl,0.55
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