Upload docking_fa7/negative.csv

docking_fa7/negative.csv

@@ -0,0 +1,151 @@
+smiles,score
+CCCc1cc(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)n(C)n1,0.5
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+CCC1(CC)[C@@H](NC(=O)Nc2ccc(C(=O)NC)cc2)[C@H](C)[C@@H]1OC,0.5
+CCOC[C@H]1CC[NH+](Cc2ccc(-c3nc4ccccc4s3)o2)C1,0.5
+CCn1cc(/C=C/C(=O)c2ccc3ccccc3c2)cn1,0.5
+Cc1ccc(CNC(=O)NCc2nnc3n2CCC3)s1,0.5
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+CCOC(=O)c1nnc2ccccc2c1N1CC[C@@H]([NH+](CC)CC)C1,0.4928571428571429
+Cc1ccc(C#N)cc1S(=O)(=O)NCc1ccnc(OC(C)(C)C)c1,0.4928571428571429
+CN(CCc1ccc(F)cc1)c1cc(Br)cc(F)c1C(N)=O,0.4928571428571429
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+C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@H]1c1ccc(F)cc1,0.4642857142857143
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+Cc1noc(C)c1C[C@H](C)C(=O)N[C@@H](C)C1CCCCC1,0.4571428571428572
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+N#Cc1ccnc(N2CCC([NH2+]C[C@@H]3CCCO3)CC2)c1,0.4571428571428572
+CCOC(=O)[C@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2ccnn2C)C1,0.4571428571428572
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+CCCCC(=O)NC(=S)Nc1ccccc1C(=O)N1CCOCC1,0.45
+CNC(=O)c1ccc(/C=C/C(=O)Nc2c(C)cc(C)nc2Cl)cc1,0.45
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+COc1cccc(-c2cncc3ccccc23)c1C(=O)N(C(C)C)C(C)C,0.45
+C[C@@H](NC(=O)Nc1ccn(-c2ncccc2Cl)n1)[C@@H]1CCCO1,0.45
+C[C@H](Cc1cccs1)N(C)C[C@@H]1CCCC[C@@H]1[NH3+],0.45
+C[C@H](CNC(=O)[C@H]1CC[NH2+][C@@H]1C)C[NH+]1CCCC1,0.45
+CCOC(=O)[C@H]1C=C(C#N)O[C@@H](c2ccc(C)cc2)C1,0.45
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+CCC(CC)C(=O)Nc1cnn(-c2ccccc2F)c1,0.45
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+CCOC(=O)[C@H]1CCCN(C(=O)c2cc(C(C)C)n(C)n2)C1,0.42142857142857143
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+CCOC(=O)c1sc(/C=C/c2nc3c(s2)CCC3)nc1C,0.38571428571428573
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