Upload docking_5ht1b/positive.csv

docking_5ht1b/positive.csv

@@ -0,0 +1,151 @@
+smiles,score
+COc1ccc(C)cc1NC(=O)c1cn(-c2ccc(C)c(C)c2)c(=O)c2ccccc12,0.8785714285714287
+O=C1NC(=O)C(=Cc2ccc(OC(=O)c3cccc4ccccc34)cc2)C(=O)N1,0.8428571428571429
+Cc1ccc(C)c(N2CCN(C(=O)c3ccc(Cn4c(=O)[nH]c5ccccc5c4=O)cc3)CC2)c1,0.8357142857142856
+O=C(c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cc1)N1CCN(c2ccccc2)CC1,0.8357142857142856
+CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C\c1c(O)[nH]c(=O)n(-c2cccc(C)c2)c1=O,0.8285714285714285
+O=C(CCc1nnc2ccc(NCc3ccccc3Cl)nn12)Nc1ccc2c(c1)OCCO2,0.8214285714285714
+O=C(Nc1cccc(OCc2cc(=O)n3cc(Cl)ccc3n2)c1)Nc1ccc2c(c1)OCCO2,0.8214285714285714
+O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)Nc1ccc2c(c1)OCO2,0.8142857142857143
+Cc1ccc2[nH]nc(C(=O)NCc3nc(-c4ccc(NC(=O)Cc5ccccc5)cc4)oc3C)c2c1,0.8142857142857143
+Cc1cc(=O)oc2c3c(cc(OCC(=O)N4CCN(c5ccccc5)CC4)c12)OC(C)(C)CC3,0.8142857142857143
+C[C@@H](C(=O)NCc1ccccc1F)C1CCN(C(=O)c2ccc3nc(-c4ccccc4)oc3c2)CC1,0.8071428571428572
+O=C(c1nc(-c2ccc(Cl)cc2)n2c1CCCCC2)N1CCN(c2ncccn2)CC1,0.8071428571428572
+COc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)n[nH]2)cc1S(=O)(=O)N1CCCC1,0.8071428571428572
+Cc1ccc2nc(COc3ccc(C(=O)N4CCC[C@@H](c5nc6ccccc6[nH]5)C4)cc3)cn2c1,0.8071428571428572
+O=C(CCN1C(=O)COc2ccccc21)N1Cc2cc3c(cc2C2(CCCC2)C1)OCCO3,0.8071428571428572
+CC(C)n1cc(C(=O)NCc2ccccc2)c(=O)c(C(=O)N2CCC(c3ccccc3)CC2)c1,0.8071428571428572
+C[C@@H](C(=O)Nc1cc2ccccc2oc1=O)n1nc(-c2ccccc2)ccc1=O,0.8071428571428572
+O=C(CCC1CCCCC1)Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1,0.8071428571428572
+CC[C@H](Sc1cc(C)c2cccc(C)c2n1)C(=O)Nc1nc2ccc(S(N)(=O)=O)cc2s1,0.7999999999999999
+Cc1ccccc1COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nnnn32)cc1,0.7999999999999999
+Cc1cc(C)c2c(c1)s/c(=N/C(=O)c1cccc(N3C(=O)CCC3=O)c1)n2C,0.7999999999999999
+Cc1ccc(-c2nc(C(=O)NC[C@H](O)c3ccccc3)cc3c2[nH]c2ccccc23)cc1,0.7999999999999999
+Cc1oc2cc3oc(=O)c(CCC(=O)N4CCc5ccccc5C4)c(C)c3cc2c1C,0.7999999999999999
+O=C(NC(=S)Nc1ccc2c3c(cccc13)CC2)c1cccc2ccccc12,0.7999999999999999
+C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc3noc(-c4ccccc4)c3c2)C1=O,0.7999999999999999
+Cc1cc(C)c(NC(=O)CNC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)c(C)c1,0.7999999999999999
+CC(=O)O[C@@H]1C=C2C=C[C@@H]3[C@H]4CC[C@@]5(CCC(=O)O5)[C@]4(C)CC[C@@H]3[C@]2(C)CC1,0.7999999999999999
+C[C@H](NC(=O)CN1C(=O)N[C@]2(CCCCc3ccccc32)C1=O)c1ccc2c(c1)OCO2,0.7999999999999999
+Cc1cccc2cc(CO)c(N3CCN(C4Cc5ccccc5C4)CC3)[nH+]c12,0.7999999999999999
+Cc1cccc(CSC2=NC(=O)[C@H]3C(=N2)NC(=O)C[C@H]3C(=O)Nc2ccc(F)c(Cl)c2)c1,0.7928571428571428
+Cc1cccc2cc(C[NH+]3CCC[C@H]3C(N)=O)c(-c3cccc(Cl)c3)nc12,0.7928571428571428
+COc1cccc([C@H]2[C@@H](C(=O)Nc3ccccc3)C(=O)C[C@@](C)(O)[C@H]2C(=O)Nc2ccccc2)c1,0.7928571428571428
+Cc1ccccc1NC(=O)Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O,0.7928571428571428
+O=C(Nc1cc(-c2cccs2)nn1-c1nc2c(c(=O)[nH]1)CCCC2)c1ccccc1Cl,0.7928571428571428
+CC(=O)Nc1c2n(c3ccccc13)C[C@](C)(C(=O)NC1CCCCC1)N(C1CCCCC1)C2=O,0.7857142857142857
+Cc1ccccc1N1C(=O)/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C([O-])=NC1=S,0.7857142857142857
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+C=CCn1c(=O)c2c(nc3n2CC(C)=NN3Cc2cccc3ccccc23)n(C)c1=O,0.7857142857142857
+Cc1ccc(C)c(N(C)C(=O)Cn2cnc3onc(-c4ccc(F)cc4)c3c2=O)c1,0.7857142857142857
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+O=C([C@H]1CN(C(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)c2ccccc2O1)N1CCOCC1,0.7857142857142857
+O=C(Cc1cccc(CNC(=O)c2nn(-c3ccccc3)c3c2COC3)c1)NC1CCCC1,0.7857142857142857
+Cc1cccc(N(C(=O)Cn2nnnc2N)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)c1,0.7857142857142857
+NS(=O)(=O)c1cccc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)c1,0.7857142857142857
+Cc1cc(Cl)ccc1NS(=O)(=O)c1cc(-c2c(C)nn3c2NC(=O)CCC3=O)ccc1C,0.7857142857142857
+COc1cccc2cc(C(=O)N3CCN(C(=O)[C@@H]4C[C@@H]4c4ccccc4)CC3)c(=O)oc12,0.7857142857142857
+Cc1ccc(C(=O)Nc2cccc3c2C(=O)N(c2ccccc2)C3=O)cc1[N+](=O)[O-],0.7857142857142857
+O=C(Nc1ccc2[nH]ncc2c1)C(=O)N1CCC[C@@H](c2ccccc2)CC1,0.7857142857142857
+O=C(Nc1nc2ccccc2[nH]1)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O,0.7857142857142857
+O=C(c1ccnc(Cl)c1)N1CCOc2ccc(C[NH+]3CCc4ccccc4C3)cc2C1,0.7857142857142857
+Cc1ccc(-c2nc3nc(C)c(CC(=O)Nc4cccc(C)c4C)c(C)n3n2)cc1,0.7857142857142857
+Cc1c(NC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(=O)n(-c2ccccc2)n1C,0.7785714285714286
+CNC(=O)c1nn(CN2CCN(c3cccc(C)c3C)CC2)c(=O)c2ccccc12,0.7785714285714286
+O=[N+]([O-])c1ccc(N2CC[NH+](CCO)CC2)c(/C=N/c2ccc3c(c2)oc2ccccc23)c1,0.7785714285714286
+Cc1ccccc1-n1[nH]c2cc(=O)n(Cc3ccccc3)c(C)c2c1=O,0.7785714285714286
+COc1ccc([C@@H]2c3nc[nH]c3CCN2C(=O)c2cc(C3CC3)nc3ccccc23)cc1,0.7785714285714286
+CCC(=O)N1N/C(=C2\C(=O)N(Cc3ccccc3)C(=O)N=C2[O-])C[C@H]1c1ccc2c(c1)OCO2,0.7785714285714286
+C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C,0.7785714285714286
+CCc1ccc(NC(=O)c2ccc([C@H]3Nc4cc(C(F)(F)F)ccc4S(=O)(=O)N3)cc2)cc1,0.7785714285714286
+O=C(Cn1ccc(=O)[nH]c1=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1,0.7785714285714286
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+Cc1cccc(N2C[C@@H](c3nc4ccccc4n3Cc3ccccc3)CC2=O)c1,0.7785714285714286
+O=C([C@H]1CC12CCC2)N1CCc2onc(-c3ccc4c(c3)OCO4)c2C1,0.7785714285714286
+Cc1cc(=O)[nH]c2cc(NC(=O)[C@H]3CC(=O)N(c4ccccc4)C3)ccc12,0.7785714285714286
+O=C(Nc1ccccc1)[C@@H]1CC(=O)N(CCC2=c3cc(F)ccc3=[NH+]C2)C1,0.7785714285714286
+O=C(NCc1cccc(F)c1)[C@@H]1CCCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)C1,0.7785714285714286
+O=C(CNC(=O)c1ccc2c(c1)OCO2)NC[C@H](C1=c2ccccc2=[NH+]C1)c1ccccc1Cl,0.7785714285714286
+COc1ccc(CN2COc3ccc4c(c3C2)O/C(=C\c2ccc(Cl)cc2)C4=O)cc1,0.7785714285714286
+COc1ccc(C(=O)N2CCC([C@@]3(C)NC(=O)N(C4Cc5ccccc5C4)C3=O)CC2)cc1,0.7714285714285715
+O=C(Nc1cccc(N2CCCNC2=O)c1)C(=O)N1CCc2cc(F)ccc2C1,0.7714285714285715
+C[C@H]1CC(=O)N(CC(=O)Nc2cccc3ccccc23)c2ccccc2S1,0.7714285714285715
+Cc1nn(-c2ccccn2)c(C)c1N1CCN(C(=O)Cn2ccc3ccccc32)CC1,0.7714285714285715
+Cc1ccccc1[C@@H](C)NC(=O)c1cc(-c2ccncc2)nc2ccccc12,0.7714285714285715
+Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)c(C)c1,0.7714285714285715
+O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)C1=Cc2ccccc2OC1,0.7714285714285715
+Cc1ccc2cccc(Nc3ncnc(Nc4ccc5c(c4)OCO5)c3[N+](=O)[O-])c2n1,0.7714285714285715
+CC1(C)CN(CC(=O)N2CCCC2)c2ccc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)cc21,0.7714285714285715
+Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N(C)Cc4ccccc4)c3n2)cc1,0.7714285714285715
+O=C(Nc1cccc2cnccc12)C(=O)N1CCN(C(=O)C2CCCCC2)CC1,0.7714285714285715
+Cc1ccc(C2=NN(C(=O)C[NH+]3CCC4(CC3)OCCO4)[C@H](c3ccccc3Cl)C2)c(C)c1,0.7714285714285715
+Cc1cccc(NC(=O)CNC(=O)c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c1C,0.7714285714285715
+Cc1ccccc1-c1nc(SCC(=O)Nc2ccccc2F)n2[nH]c(=O)cc2n1,0.7714285714285715
+O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)c1cc2ccccc2oc1=O,0.7714285714285715
+O=[N+]([O-])c1ccc(Cl)c(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)c1,0.7714285714285715
+O=C(C1CCCCC1)N1CCCC[C@@H]1c1nc([O-])c2c(n1)C[NH+](C1CCCCC1)CC2,0.7714285714285715
+O=C1S/C(=C/c2ccc(-c3ccccc3Cl)o2)C(=O)N1c1ccc(O)cc1,0.7714285714285715
+NC(=O)[C@@H]1CCCN(C(=O)/C=C/c2cn(Cc3ccccc3Cl)nc2-c2ccccc2)C1,0.7714285714285715
+COc1ccc(C(=O)NNC(=O)c2ccc(Cn3nnc(-c4ccccc4)n3)cc2)cc1,0.7714285714285715
+CC1(C)[C@@H]2CC[C@@]1(C)C(=O)N(CCC(=O)Nc1nc(-c3ccccc3)cs1)C2=O,0.7714285714285715
+CC[C@H](NC(=O)CN1C(=O)c2ccccc2N2C(=O)CC[C@]12C)c1ccc(C)cc1,0.7642857142857142
+C[C@@H](Sc1nnc(-c2cccs2)n1-c1ccccc1)C(=O)N1CC(=O)Nc2ccccc21,0.7642857142857142
+COc1ccc2c(c1)CCN(C(=O)[C@H](C)n1nc(-c3ccccc3)ccc1=O)C2,0.7642857142857142
+CC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(Cc3ccccc3Cl)CC(=O)N21,0.7642857142857142
+Cc1cc(C(=O)N(C2CC2)[C@H]2CCc3ccccc32)c2ccc(F)cc2n1,0.7642857142857142
+N#Cc1ccc(/C=C2\S[C@@H]3c4ccccc4C(=O)N3Cc3ccccc3C2=O)cc1,0.7642857142857142
+O=C(Nc1ccccc1)c1cccc(OC(=O)c2ncn(-c3ccccc3)n2)c1,0.7642857142857142
+O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NCCN1CCCS1(=O)=O,0.7642857142857142
+NC(=O)c1nc(-c2ccc3c(c2)OCCO3)nc2c1n(Cc1ccccc1)c(=O)n2-c1ccc(F)cc1,0.7642857142857142
+O=C1[C@H]2CN(c3nccc4nc(C(F)(F)F)ccc34)CCN2C(=O)N1CCc1ccccc1,0.7642857142857142
+O=C(N[C@@H]1CCCc2ccccc21)[C@@H]1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F,0.7642857142857142
+Cc1ccc(NC(=O)Cn2cc(-c3nnc(C[NH+]4CCC(C)CC4)o3)c3ccccc32)cc1F,0.7642857142857142
+CCn1ccc2cc(S(=O)(=O)N3CCC(C(=O)NCCc4ccccc4)CC3)ccc21,0.7642857142857142
+O=C(c1cccc2ccccc12)N1CC[NH+](C2C3CC4CC(C3)CC2C4)CC1,0.7642857142857142
+Cc1cc(=O)nc2c3ccccc3n([C@@H](C)C(=O)Nc3c(F)c(F)cc(F)c3F)n12,0.7642857142857142
+Nc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c(=O)c1NC(=O)c1ccc(F)c(F)c1,0.7642857142857142
+Cc1ccc(-c2ccc(OC(=O)c3ccc(=O)[nH]c3)c(C)c2)cc1,0.7642857142857142
+Cc1cnc(C(=O)N2CCN(Cc3cccc(-c4noc(-c5cccnc5)n4)c3)CC2)cn1,0.7642857142857142
+Cc1cccc(C)c1OCC(=O)N1CCC(c2cc3nc(N(C)C)ncc3c(=O)[nH]2)CC1,0.7642857142857142
+COc1ccc(OC)c(-c2nnc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)o2)c1,0.7642857142857142
+Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1ccc(Br)cc1,0.7642857142857142
+O=C(CN1C(=O)S/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1=O)N1CCOCC1,0.7642857142857142
+Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NN3CC(=O)NC3=O)CC2)c1C,0.7642857142857142
+CCN1CCc2nc3ccccc3c(C(=O)N[C@H]3CCc4ccccc43)c2C1,0.7642857142857142
+Cc1ccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1,0.7571428571428571
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+CC(C)(C)c1ccc(C(=O)N[C@H]2CCN3CCCc4cccc2c43)cc1,0.7571428571428571
+Cc1ccc(/C=C2/SC(=S)N(CCC(=O)N3CCCc4ccccc43)C2=O)cc1,0.7571428571428571
+COc1ccc(C(=O)N2CCC[C@H](C(=O)Nc3cc(Cl)ccc3F)C2)c2ccccc12,0.7571428571428571
+O=C(Nc1cccc(-n2cccn2)c1)[C@@H]1CCC[NH+](Cc2ccc(C#CCCO)cc2)C1,0.7571428571428571
+CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NCc2ccc3c(c2)OCCO3)CC1,0.7571428571428571
+CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2CC(=O)NCc2cccc(C)c2)cc1,0.7571428571428571
+CC1(C)Cc2cccc(OCc3ccc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)c2O1,0.7571428571428571
+C[C@@H]1Cc2ccccc2N1C(=O)CSc1nnnn1-c1ccc(Br)cc1,0.7571428571428571
+Cc1cc(C)n(CC(=O)Nc2ccc(F)c(Cl)c2)c(=O)c1-c1nc(-c2ccc3c(c2)OCO3)no1,0.7571428571428571
+O=C(Nc1ccccc1)[C@H]1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)C1,0.7571428571428571
+CC[C@@H](NC(=O)c1cc(-c2ccccn2)nc2ccc(Cl)cc12)c1ccccc1,0.7571428571428571
+O=C(Cc1noc2ccccc12)Nc1ccc(-n2cnc3ccccc32)cc1,0.7571428571428571
+Cc1ccc(-c2cc(C(=O)[O-])c3c(-c4cccc([N+](=O)[O-])c4)[nH]nc3n2)cc1,0.7571428571428571
+Cc1cccc(NC(=O)CN2C(=O)[C@@H]3CCCN3C(=O)c3ccccc32)c1C,0.7571428571428571
+CC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc3c2C(=O)N(c2ccccc2)C3=O)c1,0.7571428571428571
+O=C(c1cccc(Oc2ccccc2)c1)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0.7571428571428571
+Cc1cccc(NC(=O)c2cc3ccccc3o/c2=[NH+]\c2ccc(F)c(F)c2)n1,0.7571428571428571
+Cc1ccc(NC(=O)c2c(C)nc3sc(C(=O)N4CCCC4)c(N)c3c2-c2ccc(C)o2)c(C)c1,0.7571428571428571
+O=C(NC[C@]1(O)CCOC1)Nc1cccc(-c2ccc3c(c2)CCO3)c1,0.7571428571428571
+Cc1ccc(NC(=O)C2CC[NH+](Cc3nc(-c4ccccc4)no3)CC2)c(C)c1,0.7571428571428571
+C[C@H]1Sc2ccc(C(=O)N3CCC(c4c[nH]c5ccccc45)CC3)cc2NC1=O,0.7571428571428571
+COc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@@H]2[C@H](c2ccccc2OC)N3)cc1,0.7571428571428571
+O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccccc1OCc1ccccc1Cl,0.7571428571428571
+COc1cccc(-c2cc(C(=O)Nc3ccc(-c4c[nH+]c5n4CCC5)cc3)[nH]n2)c1,0.7571428571428571
+Cc1noc2nc(-c3cccs3)cc(C(=O)Nc3cccc(C(=O)NCC(F)(F)F)c3)c12,0.7571428571428571
+C[C@@H](NC(=O)NC1(C)Cc2ccccc2C1)c1nnnn1-c1ccccc1,0.7571428571428571
+CC(NC(=O)c1cc([N+](=O)[O-])cc(S(C)(=O)=O)c1)(c1ccccc1)c1ccccc1,0.7571428571428571
+CN(Cc1ccccc1-c1ccccc1)C(=O)Cc1cc(Cl)c2c(c1)OCCO2,0.7571428571428571
+C[C@H](Sc1nc2cc(Cl)ccc2n1Cc1ccccc1)C(=O)N1CCC(C(N)=O)CC1,0.7571428571428571
+COc1ccc(-c2ccc(=O)n(CC3CCN(C(=O)c4ccccc4F)CC3)n2)cc1,0.7571428571428571
+Cc1cccc2ncnc(NCc3ccc(N4CCC(O)CC4)c(F)c3)c12,0.7571428571428571
+O=C(NC1CCCCC1)[C@@H](c1ccncc1)N(C(=O)c1csnn1)c1ccccc1-c1ccccc1,0.7571428571428571