Upload docking_jak2/negative.csv

docking_jak2/negative.csv

@@ -0,0 +1,151 @@
+smiles,score
+CC[C@@H](C)CNc1nc2ccc(Cl)cc2s1,0.5
+CCOC(=O)[C@H]1CCCN(C(=O)c2cc(C(C)C)n(C)n2)C1,0.5
+COc1cc(CNC(=O)c2occc2Br)ccn1,0.5
+CCNc1ccc2c(OC)ccc(F)c2n1,0.5
+CCCCOc1ccccc1NC(=O)c1scnc1C1CC1,0.5
+CCCNC(=O)[C@H]1CS[C@H](c2ccccc2O)N1C(C)=O,0.5
+COc1ccccc1Nc1nn(CN(C)OC)c(=S)s1,0.5
+CC(=O)N[C@H](C)C(=O)Nc1ccc(Sc2nncs2)c(Cl)c1,0.5
+Oc1ccccc1/C=[NH+]/CCC/[NH+]=C/c1ccccc1O,0.5
+Cc1nc(-c2ccc(Cl)s2)sc1C(=O)N[C@H]1C[C@H]1C,0.5
+CC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCOCC2)cc1,0.5
+O=C(COc1ccc(Br)cc1)N[C@H]1CCS(=O)(=O)C1,0.5
+Cc1nn(C)cc1/C=N/NC(=O)c1ccncc1,0.5
+CCCn1/c(=N/C(=O)[C@@H](CCSC)NC(N)=O)[nH]c2ccccc21,0.5
+O=C(NCc1ccnc(OCC(F)F)c1)NCc1cscn1,0.5
+Clc1ccc(OCCCCSc2ncccn2)cc1Cl,0.5
+C[C@@H]1CN(C(=O)c2cc(Br)cn2C)CC[C@H]1[NH3+],0.4928571428571429
+CCOC(=O)[C@H]1C=C(C#N)O[C@@H](c2ccc(C)cc2)C1,0.4928571428571429
+CCC1(CC)[C@@H](NC(=O)Nc2ccc(C(=O)NC)cc2)[C@H](C)[C@@H]1OC,0.4928571428571429
+Cc1c(F)cc(N)cc1S(=O)(=O)N[C@@H](C)C1CC1,0.4928571428571429
+CN(C(=O)CSCC(F)(F)F)c1cccc([N+](=O)[O-])c1,0.4928571428571429
+CSc1nncn1/N=C\c1cc(Cl)ccc1F,0.4928571428571429
+CC(C)CCc1noc(C[NH+](C)[C@H]2CCC[C@@H]2S(C)(=O)=O)n1,0.4928571428571429
+COC(=O)[C@]1(NC2CC2)CC[C@H](Sc2ncc(C)cn2)C1,0.4928571428571429
+Cc1nn(C)c(C)c1CN[C@H]1CCC[NH2+]C1,0.4928571428571429
+COCCNC(=O)/C(C#N)=C/c1cccc(O)c1,0.4928571428571429
+C=CCNC(=O)Nc1ccc(F)c(NC(=O)OC)c1,0.4928571428571429
+CCc1noc(C)c1C[NH+](C[C@@H]1CCCCO1)C(C)C,0.4928571428571429
+Cc1ccccc1OCC(=O)O[C@@H](C)c1nccs1,0.4928571428571429
+CCOc1ccc(F)c(C(=O)OC[C@H]2CCCCO2)c1F,0.4928571428571429
+CCCn1ncnc1COc1ccc(C)nc1C[C@H](C)[NH3+],0.4928571428571429
+O[C@H](c1c(F)c(F)c(F)c(F)c1F)C(Cl)(Cl)Cl,0.4928571428571429
+C=CCN(CC=C)C(=O)C1CCN(C(=O)C(C)(C)C)CC1,0.4928571428571429
+CC[C@H](C)C[C@@H](C)NC(=O)N1CCN(CC(=O)NC2CC2)CC1,0.4857142857142857
+C[C@H](CSc1ccc(C(=O)N(C)C)cn1)C(=O)[O-],0.4857142857142857
+CC(C)N(C)C(=O)[C@H]1CSCN1C(=O)/C=C/SCc1ccco1,0.4857142857142857
+Cc1cc(=O)n2c(n1)SC[C@@H]2CC(=O)NCCC(C)C,0.4857142857142857
+Cc1cc(C)cc(NC(=O)CC(C)C)c1,0.4857142857142857
+Cc1ccc(NC(=S)NC(C)C)cc1C,0.4857142857142857
+C[C@H](CN(C)C(=O)c1ccc(F)c(F)c1F)C(=O)[O-],0.4857142857142857
+CC(C)(C)[C@@H]1CCC(=O)[C@@H](CN2CCOCC2)C1,0.4857142857142857
+CCNC(=O)c1cccc(NC(=O)NCCCSC)c1,0.4857142857142857
+COCCCNC(=O)[C@H]1CN(C(=O)c2cccs2)CC12CCCCC2,0.4857142857142857
+CS[C@@H]1CC[C@H](NC(=O)CCC(=O)c2ccc(C)s2)C1,0.4857142857142857
+Cc1nc(C[C@@H](N)[C@]2([NH+](C)C)CCC[C@H](C)C2)cs1,0.4857142857142857
+C[NH2+]C1CCC([NH+](C)CC(=O)N[C@H](C)c2ccco2)CC1,0.4857142857142857
+CCSc1ccc(C(=O)N2CC[C@H](C)[C@H](O)C2)cn1,0.4857142857142857
+CN(C)c1cccc(C(=O)OCC(=O)C(C)(C)C)c1,0.4857142857142857
+CC(C)CCNC(=O)[C@@H](C)Oc1ccc(N)cc1C(=O)[O-],0.4857142857142857
+O=C(NCCCc1nc(-c2ccc(Br)o2)no1)C1CC1,0.4785714285714286
+C[C@@H]1CCC[C@](O)(c2ccc(Cl)s2)CC1,0.4785714285714286
+CCN[C@H](c1cccnc1)C1([NH+]2CCCCC2)CCCC1,0.4785714285714286
+CC(C)C[C@@H](C[NH3+])c1nc(C2CCOCC2)no1,0.4785714285714286
+COc1cccc(C[NH2+]Cc2cccc(Br)c2OC)c1OC,0.4785714285714286
+Cc1cnc2nc(C[C@H](O)C(F)(F)F)[nH]c2c1,0.4785714285714286
+CCCCNS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1,0.4785714285714286
+CNC(=O)c1ccc(O[C@@H]2CCC[C@H]([NH3+])C2)nn1,0.4785714285714286
+Cc1nsnc1Cn1nnc(C(=O)NC(C)C)c1C,0.4785714285714286
+CCN(C(=O)NC1CC[NH+](C[C@@H](O)COC)CC1)C1CCCC1,0.4785714285714286
+[NH3+][C@H](CO)c1ccc(N2CCOCC2)c(Cl)c1Cl,0.4785714285714286
+N#Cc1ccc(OCCn2cc(Cl)cn2)cc1,0.4785714285714286
+C[C@H](Cc1cccs1)N(C)C[C@@H]1CCCC[C@@H]1[NH3+],0.4714285714285714
+Cc1c([C@H](C)[NH2+]Cc2cccn2C)cnn1C,0.4714285714285714
+C/C=C/C[C@]1(C(=O)[O-])CCN(C(=O)OC(C)(C)C)C1,0.4714285714285714
+C[C@@H]([C@@H](O)c1ccc2ncnn2c1)[N+](=O)[O-],0.4714285714285714
+CC(C)[C@@H](C)CC(=O)NNC(=S)NC1CCCCC1,0.4714285714285714
+CCO[C@@H]1C[C@@H]([NH+](C)C[C@@H]2CCCN(S(C)(=O)=O)C2)C12CCCCC2,0.4714285714285714
+C/C=C/C=C/C(=O)N1C[C@H](C)[C@H](C(=O)OC)C1,0.4714285714285714
+CCc1nn(C)cc1CNC(=O)C1(CC)CCC1,0.4714285714285714
+COCCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1,0.4714285714285714
+CCN(CC(C)(C)O)C(=O)COCc1ccccc1Cl,0.4714285714285714
+CSc1cc(-c2cccs2)oc(=O)c1C#N,0.4714285714285714
+CCC[C@]1(C(=O)N[C@@H]2CONC2=O)CC[NH2+]C1,0.4642857142857143
+COC1CC[NH+](CCNc2nccn(C)c2=O)CC1,0.4642857142857143
+CC[C@H](C)Sc1nncn1-c1ccccc1C,0.4642857142857143
+C[C@H]1C[C@H]([NH+]2CC[C@H](S(=O)(=O)NC3CC3)C2)CC(C)(C)C1,0.4642857142857143
+CCc1noc(CN(CC)C(=O)C(C)(C)NC(=O)c2cccs2)n1,0.4642857142857143
+CC(C)(C)OC(=O)NC1CCN(CC(=O)c2nccs2)CC1,0.4642857142857143
+CCC[NH2+][C@@H]1COC[C@H]1C(=O)NCc1cscc1C,0.4571428571428572
+CCn1c(CC2CC[NH2+]CC2)nn(CCO)c1=O,0.4571428571428572
+CCC[NH2+]C1CCC(O)(Cc2nc(C)cs2)CC1,0.4571428571428572
+C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@H]1c1ccc(F)cc1,0.4571428571428572
+O=C(C[C@@H]1C[NH2+]CCO1)N[C@H]1C=CS(=O)(=O)C1,0.4571428571428572
+C[C@@H](CCO)SCc1ccccc1OC(F)F,0.4571428571428572
+CCCCn1nc(C)c(C[NH2+]C[C@@H](C)O)c1Cl,0.4571428571428572
+O=C(CBr)c1cnc2ccc(Cl)cn12,0.4571428571428572
+CC(C)c1nc(CSCc2ccnn2C)no1,0.4571428571428572
+COC(=O)c1sccc1NC(=O)[C@@H]1CC[NH2+][C@@H]1C,0.4571428571428572
+O=C(CCCO)Nc1ccc(F)cc1F,0.45
+CCCCOc1ccccc1C[C@@H]([NH3+])C(=O)[O-],0.45
+CS(=O)(=O)[C@H]1O[C@H]1c1ccc(Cl)cc1Cl,0.45
+CC(=O)NCCC(=O)N1CCC[C@@H](C)C1,0.45
+CCN(CC)C(=O)c1ccccc1OC(C)=O,0.45
+COCCOC[C@H]1CC[NH+](C2C[C@@H](C)O[C@H](C)C2)C1,0.45
+C1=C(CC[NH2+]Cc2ccco2)CCCC1,0.45
+COCc1ccc(C[NH+](C)Cc2ccccc2O)o1,0.45
+O=C(N[C@H]1CCS(=O)(=O)C1)C1CC[NH2+]CC1,0.4428571428571429
+C[C@H](CNC(=O)[C@H]1CC[NH2+][C@@H]1C)C[NH+]1CCCC1,0.4428571428571429
+C[C@H]1CCC[C@](C#N)([C@]2(O)CCCCC2(C)C)C1,0.4428571428571429
+C=CCO[C@H](C)C(=O)Nc1ccc(F)cc1Br,0.4428571428571429
+CCOCCS(=O)(=O)[N-]c1cc(Br)ccc1O,0.4428571428571429
+CCO[C@@H]1C[C@@H]([NH3+])[C@@H]1Nc1ncc(Cl)cc1F,0.4428571428571429
+CN(C)N1C(N)=C(C#N)[C@@H](c2cccs2)C2=C1CCCC2=O,0.4428571428571429
+CC#CCC(=O)C1([NH+](CC)CC)CCCC1,0.43571428571428567
+Clc1ccccc1Cn1ccnc1,0.43571428571428567
+CC(C)CN(CCC#N)C(=O)NC[C@@H]1CC[C@H](C(=O)[O-])O1,0.43571428571428567
+CC[C@@H](C)N(CC)C(=O)c1ccccc1N,0.43571428571428567
+CN1C[NH+](C)CC2=C1NCNS2(=O)=O,0.43571428571428567
+O=c1[nH]nc([O-])n1/N=C/c1ccco1,0.43571428571428567
+C[C@H]1CCCC[NH+]1C[C@@H]1CCC(C)(C)[C@@H]1[NH3+],0.43571428571428567
+O=c1n(CCO)c2ccccc2n1CCO,0.42857142857142855
+CCCN(CC)c1cc[nH+]c(C(=O)[O-])c1,0.42857142857142855
+CC(C)c1nsc(NC[C@H](C2CC2)[NH+](C)C)n1,0.42857142857142855
+C[NH+](C)CCSc1ccc(NC(=O)C2CC2)nn1,0.42857142857142855
+COC(=O)[C@@]1(NC2CCCC2)CCCS[C@H]1C,0.42857142857142855
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+CCc1ccc(/C=C(\C#N)C(N)=O)s1,0.42857142857142855
+CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)NCCCO)C(=O)C2,0.42857142857142855
+C[C@@H]1CCC[C@H](C)N1C(=O)[C@@H]1COCCO1,0.42142857142857143
+O=S(=O)(/N=C(\[O-])c1ccsc1)N1CCCC1,0.42142857142857143
+CC(C)C[C@](C)(O)CNC(=O)CC[C@H](C)O,0.42142857142857143
+CCOCCCNC(=O)N[C@@H]1CCC[C@@H](CC)C1,0.41428571428571426
+COCCn1nnnc1[C@@H](C(C)C)N1CCSCC1,0.41428571428571426
+CC(C)(C)OC(=O)N1CC[C@H]2CC(=O)[C@H]2C1,0.41428571428571426
+CC(C)C[C@H](C[NH+](C)C)Nc1ncncc1N,0.41428571428571426
+C[C@H]1[C@H](C(=O)[O-])CCN1S(=O)(=O)[C@@H](C)C#N,0.40714285714285714
+CC[NH+](CC)[C@](C)(CC)[C@H](O)c1cscc1Br,0.39999999999999997
+COCCN1[C@H](C)CN(C(=O)C[NH+](C)C2CC2)C[C@@H]1C,0.39999999999999997
+CC[C@@H](C)[C@@H](O)C[NH2+][C@@H](c1cccs1)C1CC1,0.39999999999999997
+CC[C@@H](C)[C@@H]([NH3+])c1ccc(Cl)s1,0.39285714285714285
+CCOc1ccc(OCC)c([C@H]2C(C#N)=C(N)N(c3ccccc3C(F)(F)F)C3=C2C(=O)CCC3)c1,0.38571428571428573
+CCOc1ncnc(S(=O)(=O)CC)c1N,0.38571428571428573
+CC(=O)N[C@@H](C(=O)NC1COC1)C(C)C,0.38571428571428573
+CCC[NH2+][C@]1(C(=O)OCC)CC[C@H](n2cc(Cl)c(C)n2)C1,0.37857142857142856
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+COCC[C@H](C)C(=O)N[C@@H](C)COC,0.35714285714285715
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+CCO[C@H]1C(=O)O[C@H]([C@@H](O)CO)C1=O,0.0
+COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4ccncc4)cc(C)c3C2=O)c1,0.0
+CCOC(=O)[C@H](F)[C@@]1(O)CCC[NH+](C(C)C)CC1,0.0
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+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
+C[NH2+][C@@H](C1CCCC1)[C@@H]1CCc2cccnc21,0.0
+CCOc1ccc(C[NH+]2CCC[C@H]([C@H](O)c3nccn3C)C2)cc1OC,0.0
+CC[C@@H](NC(=O)NC1CCC(C(=O)OC(C)(C)C)CC1)[C@H]1CCCO1,0.0