Upload docking_fa7/medium.csv

docking_fa7/medium.csv

@@ -0,0 +1,151 @@
+smiles,score
+O=C1c2ccccc2N[C@H](CSC2=NC=NC3=NC=N[C@@H]32)N1c1ccc(Cl)cc1,0.6285714285714287
+Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1,0.6214285714285713
+O=C(Nc1nc[nH]n1)c1cccnc1Nc1cccc(F)c1,0.6071428571428571
+Cc1c(NC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(=O)n(-c2ccccc2)n1C,0.6071428571428571
+O=C(c1cc2cc([N+](=O)[O-])ccc2oc1=O)N1CCN(Cc2ccccc2)CC1,0.6
+COc1ccc([C@@H](NC(=O)Nc2cc(C)ccc2Cl)C2CCOCC2)cc1,0.6
+CC1=C(CNC(=O)c2cc(-c3ccccc3)nc3c2CNN3C(C)C)CN=N1,0.5928571428571429
+O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1,0.5928571428571429
+Cc1ccc2ncc(C(=O)Nc3ncccc3OCc3ccncc3)n2c1,0.5928571428571429
+Cc1ccccc1N1C(=O)/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C([O-])=NC1=S,0.5928571428571429
+Fc1ccc(F)c(C[NH+]2CCC(n3cc(-c4cccnc4)nn3)CC2)c1F,0.5928571428571429
+Cc1cc(NC(=O)CSc2nnc3c4ccccc4n(C)c3n2)ccc1Br,0.5857142857142856
+Cc1c([C@H](C)NC(=O)c2[nH]c3ccccc3c2Cl)cnn1C,0.5857142857142856
+O=C(c1cccs1)N(Cc1ccc(F)cc1)Cc1cc(-c2ccccc2)cn2nnnc12,0.5857142857142856
+CC(=O)Nc1c2n(c3ccccc13)C[C@](C)(C(=O)NC1CCCCC1)N(C1CCCCC1)C2=O,0.5785714285714285
+NC(=O)c1ccc(NC(=O)c2cccn(Cc3ccc(F)cc3)c2=O)cc1,0.5785714285714285
+CN(Cc1ccno1)Cc1c(C(=O)N2CC[NH+](C3CCCCC3)CC2)nc2ccccn12,0.5785714285714285
+NC(=O)c1ccc(SCC(=O)Nc2ccc3c(c2)Cc2ccccc2-3)c([N+](=O)[O-])c1,0.5785714285714285
+COc1ccc(-n2nnc(-c3nc(-c4ccc5c(c4)OCO5)cs3)c2C)cc1OC,0.5785714285714285
+C[C@H]([NH2+]C1C[C@H](C)O[C@@H](C)C1)c1c[nH]c2cc(F)ccc12,0.5785714285714285
+CCOc1ccc2cc(C(=O)NCc3ccccc3)c(=[NH2+])oc2c1,0.5785714285714285
+Cc1ccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1,0.5714285714285714
+Cc1nn(-c2nncc(-c3ccc(Cl)cc3)n2)c2c1[C@H](c1ccccc1)CC(=O)N2,0.5714285714285714
+O=C(Nc1ccccc1F)c1cc2ccccc2c2cccnc12,0.5714285714285714
+O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1cc(Cl)c(Cl)cc1Cl,0.5714285714285714
+O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cc(S(=O)(=O)NC2CC2)ccc1Br,0.5714285714285714
+c1cc(-c2nc3c4cn[nH]c4ncn3n2)ccc1COc1ccc2c(c1)CCC2,0.5714285714285714
+C=CCn1c(SCC(=O)Nc2cc(C)on2)nnc1[C@H]1COc2ccccc2O1,0.5714285714285714
+CCn1cc(S(=O)(=O)N2CCCCC[C@@H]2c2cc(-c3ccc(F)cc3)no2)cn1,0.5642857142857143
+CCc1ccc(CNC(=O)c2ccc(-c3nccnc3N3CCCCC3)cc2)cc1,0.5642857142857143
+O=[N+]([O-])c1c(Nc2ccc(F)c(F)c2)ncnc1Oc1cccc2cccnc12,0.5642857142857143
+CC[C@@H](C)[C@@H](NC(=O)c1cccc(F)c1)C(=O)N=c1[nH]c2ccccc2[nH]1,0.5642857142857143
+COc1cc(OC)cc([C@@H](N[C@@H](C)c2ccc(F)cn2)c2[nH+]ccn2C)c1,0.5642857142857143
+CC[NH+]1C[C@H](c2ccccc2)CC2(CCN(C(=O)c3ccon3)CC2)C1,0.5642857142857143
+Cc1nnsc1C(=O)Nc1nnc(-c2ccc(Br)cc2)o1,0.5642857142857143
+N#Cc1ccc(-c2ccc(O[C@@H](C(=O)N3CCCC3)c3ccccc3)cc2)cc1,0.5571428571428572
+Cc1ccc(-c2nnc(C[NH+](CCO)[C@H]3CCc4ccccc43)o2)cc1,0.5571428571428572
+Cc1cccc(NC(=O)CN2CCN(c3ccc4c(c3)OCCO4)C2=O)n1,0.5571428571428572
+COc1ccc([C@@H]([NH2+]Cc2ccc(Cl)nc2)c2ccc(F)cc2)cc1,0.5571428571428572
+Cc1ccc(Cn2ncc3c(N)ncnc32)cc1,0.5571428571428572
+O=C1N=C(N2CCCCC2)S/C1=C1/C(=O)Nc2ccccc21,0.5571428571428572
+Cc1ccc(S(=O)(=O)N2C[C@@H](CC(=O)[O-])c3ccccc32)c(C)c1,0.5571428571428572
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+COc1cc2c(cc1O)[C@H](c1cnc(-c3cccc(C)c3)nc1)CC(=O)N2,0.5571428571428572
+C[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)C(=O)Nc1ccc2c(c1)OCO2,0.5571428571428572
+CC[C@H](Sc1cc(C)c2cccc(C)c2n1)C(=O)Nc1nc2ccc(S(N)(=O)=O)cc2s1,0.5571428571428572
+Cc1ccccc1COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nnnn32)cc1,0.5571428571428572
+O=C(NCc1nccc2ccccc12)c1ccc[nH]c1=O,0.55
+Cc1c(C(=O)N2CCOCC2)oc2c1-c1nn(CC(=O)NCc3ccco3)cc1CC2,0.55
+CC(=O)Nc1nc2ccc(NC(=O)NCc3ccccc3)cc2s1,0.55
+C=C(C)C(=O)N[C@H](C)c1nc2ccccc2n1CCC(=O)N1CCCCCC1,0.55
+Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)N1CC[C@H]([NH+]2CCCC2)C1,0.55
+CN(C)S(=O)(=O)c1ccc(C(=O)N(C(=O)N2CCCCC2)c2ccccc2)cc1,0.55
+Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)N3C[C@H](C)C[C@H](C)C3)cc1CC2,0.55
+Cc1cccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(Cc4ccco4)C3=O)c3ccccc32)c1,0.55
+COCCOc1c(Cl)cccc1NC(=O)Cc1c[nH]c2ccccc12,0.55
+O=C(Nc1ccc(Oc2ccc(Cl)nn2)cc1)[C@@H](O)c1ccccc1,0.55
+CCOC(=O)[C@@H]1CCCN(C(=O)c2nc(-c3ccc(C)cc3)n3c2CCCCC3)C1,0.5428571428571428
+O=[N+]([O-])c1c(Nc2cccc3ncccc23)ncnc1N1CCN(c2cccc(Cl)c2)CC1,0.5428571428571428
+CCc1nnc(-c2cc3ccccc3n2CC(=O)NC(C)(C)C)o1,0.5428571428571428
+O=C1NC(=S)NC(=O)C1=CNc1ccc([N+](=O)[O-])cc1O,0.5428571428571428
+CCc1nc2ccccc2c(C(=O)NCc2ccc(OC)c(C(=O)OC)c2)c1C,0.5428571428571428
+Cc1ccc(-c2cc(NC(=O)C(C)C)c(=O)n(CC(=O)Nc3cccc(C)c3)n2)cc1,0.5428571428571428
+COc1ccc([C@H]2C(C(=O)NCc3ccccc3)=C(C)Nc3ncnn32)cc1OC,0.5428571428571428
+CSc1ccccc1NC(=O)N[C@@H](CO)c1ccc(Cl)cc1,0.5428571428571428
+Cc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(C(=O)NC(C)C)cc1,0.5428571428571428
+CC1CCC(OC(=O)C2=NC3=C(C(=O)C[C@@H](c4ccccc4)C3)[C@H]2C)CC1,0.5428571428571428
+Cc1cc(F)c([C@@H]([NH3+])[C@H]2Cc3ccccc3O2)cc1F,0.5428571428571428
+CC(=O)N[C@@H](CC(=O)Nc1ccnn1Cc1ccc(C)o1)c1ccccc1,0.5428571428571428
+Cc1ccc(NC(=O)CSc2nnc([C@@H]3CCCN3C(=O)c3cccc(C)c3)n2C)cc1,0.5428571428571428
+CCn1c(=O)c(=O)[nH]c2cc(C(=O)NN3C(=O)N[C@](C)(c4ccccc4)C3=O)ccc21,0.5428571428571428
+Cn1ncc2c(NCc3ccco3)nc(CCc3ccccc3)nc21,0.5428571428571428
+C[C@H]1CCCN(c2ccc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc2[N+](=O)[O-])C1,0.5357142857142857
+C[C@H]1C(=O)N(c2ccc3c(c2)CCC3)CCN1C(=O)c1ccc(Cl)c(Cl)c1,0.5357142857142857
+CC(C)(C)n1ncc2c1CCC[C@H]2NC(=O)CSc1nc2ccccc2o1,0.5357142857142857
+Cc1ccccc1N1C(=O)C[C@H]([NH+](C2CCCCC2)C2CCCCC2)C1=O,0.5357142857142857
+c1ccc2nc(NCCCc3nc4ccccc4[nH]3)cnc2c1,0.5357142857142857
+C[C@@H](NC(=O)NC[C@H]1CCCN(c2ncccn2)C1)C1CCOCC1,0.5357142857142857
+COc1ccc(N2CCn3c2nn(CC(N)=O)c(=O)c3=O)cc1,0.5357142857142857
+Fc1ccc([C@@H]2C[C@@H](c3ccc(Br)cc3)Nc3ncnn32)cc1Br,0.5357142857142857
+O=C(c1c(-c2ccccc2)nc2sc3c(n12)CCCC3)C(F)(F)F,0.5357142857142857
+C[C@@H]1C[C@@H]1C(=O)Nc1ccc(F)cc1C(=O)NC1CCC(O)CC1,0.5357142857142857
+CCc1nc2n(n1)CCC[C@H]2NC(=O)c1ccc(-n2cc(C)cn2)cc1,0.5357142857142857
+O[C@H]1CCN(c2ccnc(N3CCc4[nH]c5ccc(Cl)cc5c4C3)n2)C1,0.5357142857142857
+C[C@@H]1CC(Nc2cncc(-c3nncn3C)c2)C[C@@H](C)C1,0.5285714285714286
+N#CC1=C(SCC(=O)Nc2cccc(Cl)c2)N=C([O-])[C@H](C#N)C12CCCCC2,0.5285714285714286
+Cc1[nH]c2ccc(C(=O)Nc3cc(C(C)(C)C)nn3-c3ncccn3)cc2c1C,0.5285714285714286
+O=C1C[C@H](c2nc(-c3cccnc3)no2)CN1c1cccc(Cl)c1,0.5285714285714286
+CC(C)NC(=O)Nc1cccc(C(=O)N(C)Cc2nnc(C3CC3)n2C)c1,0.5285714285714286
+CCOc1cccc(NC(=O)CCc2ccc(N)cc2)c1,0.5285714285714286
+O=C(Cc1cccc(F)c1F)Nc1cccc(Br)n1,0.5285714285714286
+O=C(c1cc2c(F)cccc2[nH]1)N(C[C@@H]1CCCO1)c1ccncc1,0.5285714285714286
+Cc1ccc(C)c2nc3sc(C(=O)Nc4ccc5c(c4)OCO5)c(N)c3cc12,0.5285714285714286
+O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl,0.5285714285714286
+COc1cc(OC)cc([C@@H](NC(=O)N(C)C2CCCCC2)c2nccn2C)c1,0.5285714285714286
+Cc1cc(CN2CCN3C(=O)NC[C@@H]3C2)cc(C)c1OC(F)F,0.5285714285714286
+C[C@@H](C#N)CNC(=O)c1cccc(Oc2cccc(C(F)(F)F)c2)c1,0.5285714285714286
+CCn1cc(C(=O)N[C@H]2CC(=O)N(C)C2)c(C(C)C)n1,0.5214285714285715
+COc1cccc(CN2CCc3nnc(CCc4ccccc4)n3CC2)c1,0.5214285714285715
+CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2C#N)N2CC[NH+](C)CC2)cc1,0.5214285714285715
+CCc1ccc(NC(=O)c2nn(-c3ccc(CC)cc3)ccc2=O)cc1,0.5214285714285715
+COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NC4CCCCC4)cc3N2)cc1OC,0.5214285714285715
+O=C(NCc1ccc([N+]2=CCCC2)cc1)NC1(c2ccc(Cl)cc2)CC1,0.5214285714285715
+COc1ccc(NC(=O)N2CCN(C(=O)Cc3csc4ccccc34)CC2)cc1OC,0.5214285714285715
+O=C(N[C@@H](CO)c1ccco1)c1cc(Cl)ccc1OC1CCCC1,0.5214285714285715
+Cc1cc(C(=O)N2CC[C@H](C)C[C@H]2C)c2c(C)nn(C)c2n1,0.5214285714285715
+Oc1ccc(C2[NH+](Cc3ccccc3)CC[NH+]2Cc2ccccc2)c(O)c1,0.5214285714285715
+COc1ccccc1CNC(=O)COc1ncnc2oc(C)c(C)c12,0.5214285714285715
+Cn1c(=O)c(=O)n(CC(=O)N2CCC3(CC2)OCCO3)c2cccnc21,0.5214285714285715
+COc1cc(/C=C2\SC([N-]c3cccc(C(=O)[O-])c3)=NC2=O)cc(OC)c1O,0.5214285714285715
+COc1ccc([C@@H](CNc2nc3ccccc3o2)N2CCOCC2)cc1,0.5214285714285715
+CC(C)(C)c1ccc2occ(CC(=O)Nc3ccccc3F)c2c1,0.5142857142857143
+Cc1c(/C=N/c2cc(Br)ccn2)c(O)n2c(nc3ccccc32)c1C#N,0.5142857142857143
+Cc1ccccc1C(=O)N1CCC2(CC1)C[C@H](c1ccccc1)C(=O)N2C,0.5142857142857143
+COC(=O)[C@](NC(=O)c1cccc(Cl)c1)(Nc1ccc(Br)c[nH+]1)C(F)(F)F,0.5142857142857143
+COc1ccc([C@@H](C)NC(=O)Cc2cccc3ccccc23)cc1,0.5142857142857143
+COc1ccc(C(=O)/C=C(\C)Nc2ccc(F)cc2F)cc1,0.5142857142857143
+Cc1ccc(C)c(-n2c(SCCCCCO)nc3ccccc3c2=O)c1,0.5142857142857143
+Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])CC2)cc1C,0.5142857142857143
+O=C(N[C@@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1)[C@H]1Cc2ccccc2O1,0.5142857142857143
+COc1ccc(O)c(CNC2CC[NH+](Cc3ccccc3Cl)CC2)c1,0.5142857142857143
+Cc1ccc(-c2nc(C[NH+]3CCCC[C@H]3c3cccnc3)c(C)o2)s1,0.5142857142857143
+COc1ccc(NC(=O)CCc2ccc3c(c2)OCCO3)cc1OC,0.5142857142857143
+C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc2ccccc2c1,0.5142857142857143
+Cc1cc(Br)ccc1SCC(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1,0.5142857142857143
+Cc1nccn1CC(=O)N1CCCC[C@@H]1CCNC(=O)c1ccccc1,0.5142857142857143
+CC(C)(O)C#Cc1ccc(C[NH2+][C@H]2CCCN(c3nc4ccccc4s3)C2)s1,0.5142857142857143
+Cc1noc(C)c1CCCNC(=O)c1c(C)nn(Cc2ccccc2)c1C,0.5142857142857143
+Cc1ccc(NC(=O)C[C@H]2SC([N-]c3ccc(N(C)C)cc3)=NC2=O)c(C)c1,0.5142857142857143
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+CC(C)[C@@H](Oc1cccc(Cl)c1)C(=O)N1CCC(n2cccn2)CC1,0.5071428571428571
+O=C(NCCNC(=O)N1C[C@H]2CC=CC[C@@H]2C1)c1cccnc1,0.5071428571428571
+N#Cc1ccncc1NC[C@@H]1C[C@@]12CCc1ccccc12,0.5071428571428571
+O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1)Nc1nncs1,0.5071428571428571
+Cc1cc(-n2c(C)cc(C[NH2+][C@H](C)c3ccc(F)c(F)c3)c2C)no1,0.5071428571428571
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+COC1CC[NH+](CCNc2nccn(C)c2=O)CC1,0.5071428571428571
+COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1OC,0.5071428571428571
+COCCCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccc(C)cc4)cs3)cc2C1=O,0.5071428571428571
+CCOC(=O)c1sc(NC(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cc1C,0.5071428571428571
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+C[C@@H](NC(=O)c1ccccc1CSc1nc2ccccc2[nH]1)C1CC1,0.5071428571428571
+CN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2,0.5071428571428571
+Cc1noc(C)c1CCCNC(=O)N[C@H]1CC(=O)N(C2CC2)C1,0.5071428571428571
+CO[C@H]1CCCC[C@H]1NC(=O)NC[C@H](c1cccc(F)c1)[NH+](C)C,0.5071428571428571
+O=S(=O)(NC[C@H](O)c1ccc(C(F)(F)F)cc1)c1cc(F)ccc1F,0.5071428571428571
+O=C(CSc1ccc2c(c1)OCCCO2)NC(=O)c1cccs1,0.5071428571428571