Upload docking_5ht1b/negative.csv

docking_5ht1b/negative.csv

@@ -0,0 +1,151 @@
+smiles,score
+COc1ccc([C@@H](C)NC(=O)Cc2cccc3ccccc23)cc1,0.5
+O=[N+]([O-])c1c(Nc2ccc(F)c(F)c2)ncnc1Oc1cccc2cccnc12,0.5
+CSc1ccc(/C=c2\sc3ncnn3c2=O)cc1,0.5
+COc1ccc(F)cc1C(=O)Nc1nccs1,0.5
+CCOCCCNC(=O)N[C@@H]1CCC[C@@H](CC)C1,0.5
+C[C@H]1CCC[C@](C#N)([C@]2(O)CCCCC2(C)C)C1,0.5
+C[C@H]1[C@@H](NC(=O)[C@@H](C)Sc2ncn[nH]2)CCC[C@@H]1C,0.5
+Cc1c([C@H](C)[NH2+]Cc2cccn2C)cnn1C,0.5
+C[C@@H]([C@@H](O)c1ccc2ncnn2c1)[N+](=O)[O-],0.5
+Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)N3C[C@H](C)C[C@H](C)C3)cc1CC2,0.5
+C=C[C@](C)(O)CC[C@H]1C(C)=CC(=O)[C@H]2C(C)(C)CCC[C@]12C,0.5
+CC(C)(C)OC(=O)N1CC[C@H]2CC(=O)[C@H]2C1,0.5
+CC(C)CCc1noc(C[NH+](C)[C@H]2CCC[C@@H]2S(C)(=O)=O)n1,0.5
+Cc1cc(C)c(C)c(S(=O)(=O)/N=C(\[O-])c2cc(C3CC3)n(C(C)(C)C)n2)c1C,0.5
+C[NH+](C)CCSc1ccc(NC(=O)C2CC2)nn1,0.5
+CC[C@@H](NC(=O)c1ccc(Br)o1)C(=O)N1CCOCC1,0.5
+C=CCOc1ccc(CNc2ccc(OC)cc2)cc1,0.5
+CC1=C(CNC(=O)c2cc(-c3ccccc3)nc3c2CNN3C(C)C)CN=N1,0.4928571428571429
+C[C@H](CNC(=O)[C@H]1CC[NH2+][C@@H]1C)C[NH+]1CCCC1,0.4928571428571429
+CN(Cc1ccno1)Cc1c(C(=O)N2CC[NH+](C3CCCCC3)CC2)nc2ccccn12,0.4928571428571429
+N#Cc1ccc(-c2ccc(O[C@@H](C(=O)N3CCCC3)c3ccccc3)cc2)cc1,0.4857142857142857
+Cc1ccccc1C(=O)N1CCC2(CC1)C[C@H](c1ccccc1)C(=O)N2C,0.4857142857142857
+O=C(N[C@H]1CCS(=O)(=O)C1)C1CC[NH2+]CC1,0.4857142857142857
+Cc1cccc(C2=CCN(C(=O)Nc3ccc(C(N)=O)c(Cl)c3)CC2)c1,0.4857142857142857
+CCC[NH2+][C@]1(C(=O)OCC)CC[C@H](n2cc(Cl)c(C)n2)C1,0.4857142857142857
+Cc1cc(C)cc(NC(=O)CC(C)C)c1,0.4857142857142857
+C=CCn1c(SCC(=O)Nc2cc(C)on2)nnc1[C@H]1COc2ccccc2O1,0.4857142857142857
+CNC(=O)Cc1nc(C[NH+](C)C2CCC(c3ccccc3)CC2)cs1,0.4857142857142857
+c1csc([C@@H]2CN(Cc3cnc(C4CCC4)s3)CCO2)c1,0.4857142857142857
+CC(C)CN(CCC#N)C(=O)NC[C@@H]1CC[C@H](C(=O)[O-])O1,0.4857142857142857
+Cc1oc(-c2ccccc2)nc1CCNC(=O)c1ccc([S@@](C)=O)cc1,0.4857142857142857
+CC(=O)C1=C([O-])C(=O)N(CCC2=c3ccccc3=[NH+][C@H]2C)[C@H]1c1ccccc1F,0.4857142857142857
+NC(=O)[C@H](Nc1cccc(Oc2ccccc2)c1)c1ccc(F)cc1,0.4857142857142857
+Cc1ccccc1OCC(=O)O[C@@H](C)c1nccs1,0.4857142857142857
+CCCCOc1ccccc1C[C@@H]([NH3+])C(=O)[O-],0.4785714285714286
+Cc1ccccc1N1C(=O)C[C@H]([NH+](C2CCCCC2)C2CCCCC2)C1=O,0.4785714285714286
+Cc1c(F)cc(N)cc1S(=O)(=O)N[C@@H](C)C1CC1,0.4785714285714286
+C/C=C/C[C@]1(C(=O)[O-])CCN(C(=O)OC(C)(C)C)C1,0.4785714285714286
+CC(=O)NCCC(=O)N1CCC[C@@H](C)C1,0.4785714285714286
+Cc1ccc(NC(=S)NC(C)C)cc1C,0.4785714285714286
+C=CCO[C@H](C)C(=O)Nc1ccc(F)cc1Br,0.4785714285714286
+Cc1nn(C)c(C)c1CN[C@H]1CCC[NH2+]C1,0.4785714285714286
+COCCNC(=O)/C(C#N)=C/c1cccc(O)c1,0.4785714285714286
+CCN(CC)C(=O)c1ccccc1OC(C)=O,0.4785714285714286
+N#C/C(C(=O)NC1CCCC1)=C(/[O-])Cc1cnn(-c2ccccc2)c1,0.4785714285714286
+N#CC1=C(SCC(=O)Nc2cccc(Cl)c2)N=C([O-])[C@H](C#N)C12CCCCC2,0.4714285714285714
+C[C@H](Cc1cccs1)N(C)C[C@@H]1CCCC[C@@H]1[NH3+],0.4714285714285714
+Cc1ccc([C@]2([NH3+])CC[C@@H]2C)cc1,0.4714285714285714
+Cc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(C(=O)NC(C)C)cc1,0.4714285714285714
+COC1CC[NH+](CCNc2nccn(C)c2=O)CC1,0.4642857142857143
+CCCN(CC)c1cc[nH+]c(C(=O)[O-])c1,0.4642857142857143
+Cc1cc2n(C[C@H](O)CO[C@H](c3ccccc3)c3ccccc3C)c(=O)c3ccccc3n2n1,0.4642857142857143
+COCCn1nnnc1[C@@H](C(C)C)N1CCSCC1,0.4642857142857143
+C[C@@H]1CCC[C@](O)(c2ccc(Cl)s2)CC1,0.4642857142857143
+CC(C)c1nsc(NC[C@H](C2CC2)[NH+](C)C)n1,0.4642857142857143
+C[C@@H]1CCC[C@H](C)N1C(=O)[C@@H]1COCCO1,0.4642857142857143
+C[C@@H]1C[C@@H]1C(=O)Nc1ccc(F)cc1C(=O)NC1CCC(O)CC1,0.4642857142857143
+Cn1c(=O)c(=O)n(CC(=O)N2CCC3(CC2)OCCO3)c2cccnc21,0.4642857142857143
+Cc1cc(N2CC[C@H](C)[C@H](O)C2)nc(C)[nH+]1,0.4642857142857143
+O=c1n(CCO)c2ccccc2n1CCO,0.4571428571428572
+O=C(CCCO)Nc1ccc(F)cc1F,0.4571428571428572
+CCn1c(CC2CC[NH2+]CC2)nn(CCO)c1=O,0.4571428571428572
+C[C@H]1C(=O)N(c2ccc3c(c2)CCC3)CCN1C(=O)c1ccc(Cl)c(Cl)c1,0.4571428571428572
+CS(=O)(=O)[C@H]1O[C@H]1c1ccc(Cl)cc1Cl,0.4571428571428572
+COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1OC,0.4571428571428572
+CCOC(=O)c1sc(NC(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cc1C,0.4571428571428572
+O=Cc1ccc(OCc2ccn(-c3cccc(F)c3)n2)cc1,0.4571428571428572
+Clc1ccccc1Cn1ccnc1,0.4571428571428572
+COc1ccccc1Nc1nn(CN(C)OC)c(=S)s1,0.4571428571428572
+CC[NH+]1CCN(C2(CNC(=O)c3ccccc3Br)CCCCC2)CC1,0.4571428571428572
+CCc1nn(C)cc1CNC(=O)C1(CC)CCC1,0.4571428571428572
+Cc1cc2nc(C)c(CCC(=O)NC[C@@H](c3ccccc3)N3CCOCC3)c(C)n2n1,0.4571428571428572
+COc1ccc2c(c1)N(C(=O)CCSc1ccccn1)C[C@@H](C)O2,0.45
+Cc1cc(C)c2nc(N3CCN(C(=O)[C@@H]4CCCCN4S(C)(=O)=O)CC3)sc2c1,0.45
+Cc1cc(Cl)ccc1OCC(=O)N/N=C/c1ccccn1,0.45
+C[C@H](CSc1ccc(C(=O)N(C)C)cn1)C(=O)[O-],0.45
+O=C(C[C@@H]1C[NH2+]CCO1)N[C@H]1C=CS(=O)(=O)C1,0.45
+CC(C)[NH+]1CCC(N2CC[NH+](Cc3c(F)ccc(F)c3F)C[C@@H]2CCO)CC1,0.45
+Cc1ccc(C)c2nc3sc(C(=O)Nc4ccc5c(c4)OCO5)c(N)c3cc12,0.45
+COCCN1[C@H](C)CN(C(=O)C[NH+](C)C2CC2)C[C@@H]1C,0.45
+C/[NH+]=C(/NCc1noc(C(C)(C)C)n1)N[C@@H](C)c1ccc(F)cc1F,0.45
+C[C@H]1CCCN(c2ccc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc2[N+](=O)[O-])C1,0.4428571428571429
+Cc1cc(N(C)C)ccc1NC(=O)c1ccc(CN2CC[NH+](C)CC2)cc1,0.4428571428571429
+O=C(NCc1ccc([N+]2=CCCC2)cc1)NC1(c2ccc(Cl)cc2)CC1,0.4428571428571429
+O=C(NCCNS(=O)(=O)c1cccc(Cl)c1F)c1cccnc1,0.4428571428571429
+Cc1c(C(=O)N(C)[C@@H]2CCN(c3ccccc3Cl)C2=O)cnn1C,0.4428571428571429
+C[C@@H](CCO)SCc1ccccc1OC(F)F,0.4428571428571429
+O=C(C[NH+]1CCC(C(=O)c2ccc(Cl)cc2)CC1)NC[C@H]1COCCO1,0.4428571428571429
+CC[n+]1c(N)n(CCOc2ccc(Cl)cc2Cl)c2ccccc21,0.4428571428571429
+O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1,0.43571428571428567
+CCC[NH2+]C1CCC(O)(Cc2nc(C)cs2)CC1,0.43571428571428567
+Cc1nnsc1C(=O)Nc1nnc(-c2ccc(Br)cc2)o1,0.43571428571428567
+CCCCn1nc(C)c(C[NH2+]C[C@@H](C)O)c1Cl,0.43571428571428567
+c1cc(CN2CC[NH+](Cc3ccc4c(c3)OCCO4)CC2)no1,0.42857142857142855
+Oc1ccc(C2[NH+](Cc3ccccc3)CC[NH+]2Cc2ccccc2)c(O)c1,0.42857142857142855
+C[C@@H](Nc1ccc2c(c1)CCC2)C(=O)N1CCCC1,0.42857142857142855
+Cc1nccn1CC(=O)N1CCCC[C@@H]1CCNC(=O)c1ccccc1,0.42857142857142855
+Cc1noc(C)c1CCCNC(=O)N[C@H]1CC(=O)N(C2CC2)C1,0.42857142857142855
+CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2C#N)N2CC[NH+](C)CC2)cc1,0.42142857142857143
+CCc1ncc(CN(C)C(=O)Nc2c(C)ccc([N+](=O)[O-])c2C)s1,0.42142857142857143
+CC#CCC(=O)C1([NH+](CC)CC)CCCC1,0.42142857142857143
+CC1(C)C(=O)NCC[NH+]1Cc1ccc(OCC(F)F)cc1,0.42142857142857143
+O=S(=O)(/N=C(\[O-])c1ccsc1)N1CCCC1,0.42142857142857143
+C/C(=C1/SC(=O)N(c2ccc(Cl)cc2)C1=O)c1ccc(Br)cc1,0.42142857142857143
+COc1cc(C)c([C@@H](C)NC(=O)CSC2CCCC2)cc1OC,0.42142857142857143
+CC(C)Oc1ccc(-c2nc(C(=O)O[C@@H](C)[C@@H]3CCOC3)cs2)cc1,0.42142857142857143
+COCCCNC(=O)[C@H]1CN(C(=O)c2cccs2)CC12CCCCC2,0.42142857142857143
+CCOc1ncnc(S(=O)(=O)CC)c1N,0.41428571428571426
+CCOc1cccc(NC(=O)NCc2ccc(N3CCSCC3)cc2)c1,0.41428571428571426
+C[C@@H](Nc1ccc(COC(C)(C)C)cc1)c1ccc(C#N)cc1,0.41428571428571426
+CC(=O)Nc1ccc(O[C@H](C)c2nc(C(C)(C)C)no2)cc1,0.41428571428571426
+O[C@H]1CCN(c2ccnc(N3CCc4[nH]c5ccc(Cl)cc5c4C3)n2)C1,0.41428571428571426
+COc1ccc(N2C(=O)CS[C@H]2c2ccc(Cl)cc2)cc1Cl,0.41428571428571426
+C=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)Nc1cc(OC)ccc1Cl,0.40714285714285714
+CC(=O)N[C@@H](C(=O)NC1COC1)C(C)C,0.40714285714285714
+C#CCN(C[C@H]1CCCO1)C(=O)N[C@@H](C)c1cccc([N+](=O)[O-])c1,0.40714285714285714
+CCCS(=O)(=O)c1ccccc1C(=O)Nc1nnc(CC)s1,0.40714285714285714
+CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1,0.39999999999999997
+O=C(NCCCc1nc(-c2ccc(Br)o2)no1)C1CC1,0.39999999999999997
+CC[C@@H](C)[C@@H]([NH3+])c1ccc(Cl)s1,0.39999999999999997
+CC(=O)N[C@H](C)C(=O)Nc1ccc(Sc2nncs2)c(Cl)c1,0.39999999999999997
+COc1ccc(C(=O)OCc2nc3ccccc3s2)cn1,0.39999999999999997
+CC[NH+](CC)[C@](C)(CC)[C@H](O)c1cscc1Br,0.39285714285714285
+C[C@@H](Sc1nc(/C=C/c2cccs2)n[nH]1)C(=O)N1CCOCC1,0.39285714285714285
+COCCCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccc(C)cc4)cs3)cc2C1=O,0.39285714285714285
+ClC(Cl)(Cl)c1nonc1C(Cl)(Cl)Cl,0.39285714285714285
+C[NH+](C)Cc1cc(NC(=O)CCCC(=O)N2CCCCCC2)[nH]n1,0.39285714285714285
+COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4ccncc4)cc(C)c3C2=O)c1,0.38571428571428573
+CCOC(=O)c1sc(/C=C/c2nc3c(s2)CCC3)nc1C,0.38571428571428573
+CN(C)S(=O)(=O)c1ccc(C(=O)N(C(=O)N2CCCCC2)c2ccccc2)cc1,0.38571428571428573
+C[C@@H]1[C@H](C(=O)[O-])CCN1S(=O)(=O)c1ccc(F)c(Cl)c1,0.38571428571428573
+CC(C)[C@@H](C)CC(=O)NNC(=S)NC1CCCCC1,0.38571428571428573
+Cc1ccc(C(F)(F)F)cc1/C=C/C(=O)[O-],0.38571428571428573
+COCc1ccc(C(=O)N(C)Cc2ccc(Cl)s2)cc1,0.37857142857142856
+O=C([C@H]1CCCN1S(=O)(=O)N1CCCCC1)N1CCSCC1,0.37857142857142856
+CCCCCN1C(=O)/C(=C/c2ccc(O)c(OCC)c2)SC1=S,0.37857142857142856
+CCc1cccc(CC)c1NC(=O)NC1CC1,0.37857142857142856
+COCC[C@H](C)C(=O)N[C@@H](C)COC,0.37142857142857144
+CC[C@H](C)C[C@@H](C)NC(=O)N1CCN(CC(=O)NC2CC2)CC1,0.36428571428571427
+CC[C@@H](C)CNc1nc2ccc(Cl)cc2s1,0.36428571428571427
+CCC(CC)[S@](=O)CCC(=O)[O-],0.35714285714285715
+CCNC(=O)c1cccc(NC(=O)NCCCSC)c1,0.35000000000000003
+CCc1noc(C)c1C[NH+](C[C@@H]1CCCCO1)C(C)C,0.34285714285714286
+C=CCN(CC(=O)[O-])C(=O)[C@@H](C[NH3+])C(C)C,0.2785714285714286
+CCO[C@H]1C(=O)O[C@H]([C@@H](O)CO)C1=O,0.0
+CCOC(=O)[C@H](F)[C@@]1(O)CCC[NH+](C(C)C)CC1,0.0
+Cc1cccc(COc2ccc(Br)cc2/C=C2\SC(=S)NC2=O)c1,0.0
+c1ccc2c(c1)CC[C@H]([C@H]1CCCc3cccnc31)N2,0.0
+Cc1cc(=O)[nH]c(SCC(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)n1,0.0
+CC[S@](=O)[C@H]1CCCC[C@@H]1NC(=O)NC[C@H](O)c1ccco1,0.0