docking_braf/positive.csv

smiles,score
O=C(C(=O)N1CCN(C(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)CC1)N1CCCC1,0.8714285714285713
Cc1ccc(C)c(-c2nn([C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)c(=O)c3ccccc23)c1,0.85
Cc1ncc(-c2ccccn2)c(-c2ccc(CNC(=O)c3ccccc3F)cc2)n1,0.8428571428571429
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc(Cl)c1)C1=C(CC(C)(C)CC1=O)N2,0.8357142857142856
Cc1ccc2[nH]nc(C(=O)NCc3nc(-c4ccc(NC(=O)Cc5ccccc5)cc4)oc3C)c2c1,0.8357142857142856
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1,0.8357142857142856
Cc1ccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1,0.8214285714285714
O=C(c1cccc(Oc2ccccc2)c1)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0.8142857142857143
NS(=O)(=O)c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c([N+](=O)[O-])c1,0.8142857142857143
Nc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c(=O)c1NC(=O)c1ccc(F)c(F)c1,0.8142857142857143
O=C(Nc1ccc(N2CCOCC2)nc1)c1cn(-c2ccccc2)nc1-c1ccccc1,0.8142857142857143
O=C(c1ccnc(Cl)c1)N1CCOc2ccc(C[NH+]3CCc4ccccc4C3)cc2C1,0.8142857142857143
COc1cc([C@@H]2Nc3ccc(C(=O)N4CCCC4)cc3[C@@H]3C=CC[C@H]32)ccc1O,0.8071428571428572
Cc1cc(Cl)ccc1NS(=O)(=O)c1cc(-c2c(C)nn3c2NC(=O)CCC3=O)ccc1C,0.8071428571428572
Cc1ccc(C(=O)Nc2cccc3c2C(=O)N(c2ccccc2)C3=O)cc1[N+](=O)[O-],0.8071428571428572
O=S(=O)([N-]c1cccc(-c2ccc(N3CCCC3)nn2)c1)c1ccc(F)c(C(F)(F)F)c1,0.8071428571428572
O=C(CCC1CCCCC1)Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1,0.8071428571428572
Cc1cccc(NC(=O)c2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)c1C,0.7999999999999999
O=C(CSc1nnc(C(c2ccccc2)c2ccccc2)o1)Nc1ccc(F)cc1,0.7999999999999999
COc1ccc2c(COC(=O)c3cccc(N4C(=O)c5ccccc5C4=O)c3)cc(=O)oc2c1,0.7999999999999999
Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N([C@@H]4CCS(=O)(=O)C4)C3=O)c3ccccc32)cc1,0.7999999999999999
O=C1CC(=O)Nc2cc(S(=O)(=O)Nc3ccc4nc(N5CCOCC5)sc4c3)ccc2N1,0.7999999999999999
CC(=O)N1CCC[C@H]1C(=O)NC[C@@H]1Cc2cc(Cl)cc(-c3ccc4[nH]ccc4c3)c2O1,0.7999999999999999
Cc1oc2cc3oc(=O)c(CCC(=O)N4CCc5ccccc5C4)c(C)c3cc2c1C,0.7928571428571428
Cc1ccc(COc2ccc([C@@H]3CC(=O)Nc4c3cnn4-c3ccc4nnc(C)n4n3)cc2)cc1,0.7928571428571428
CN(C(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2(=O)=O)C1CCCCC1,0.7928571428571428
O=S(=O)(NCc1nnc2c3ccccc3c(-c3ccc(Cl)cc3)nn12)c1ccc(F)cc1,0.7928571428571428
CN(C)C(=O)NC(=O)c1c(NC(=O)c2ccc(-c3ccccc3)cc2)sc2c1CCC2,0.7928571428571428
O=C(Nc1ccccc1F)c1cc2ccccc2c2cccnc12,0.7857142857142857
Cn1nc(NC(=O)c2cccc(F)c2)c2c1NC(=O)C[C@@H]2c1ccccc1,0.7857142857142857
Cc1nn(C)c2ncc(NC(=O)[C@@H](Sc3ccccc3)c3ccccc3)cc12,0.7857142857142857
Cc1cccc(NC(=O)c2cc3ccccc3o/c2=[NH+]\c2ccc(F)c(F)c2)n1,0.7857142857142857
Cc1ccccc1NC(=O)Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O,0.7857142857142857
O=C(NCc1cccnc1)c1ccc2c([O-])nc3c(-c4ccc(Cl)cc4)nnn3c2c1,0.7857142857142857
Cc1ccc(S(=O)(=O)CC(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)cc1,0.7857142857142857
CN(Cc1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)Cc1n[nH]c(=O)c2ccccc12,0.7857142857142857
O=C(Nc1nc[nH]n1)c1ccccc1-c1ccc(C(F)(F)F)cc1,0.7857142857142857
O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc(C2CC2)nc2ccccc12,0.7857142857142857
Cc1cc(NC(=O)c2noc3c2CCc2ccccc2-3)n(-c2ccccc2)n1,0.7857142857142857
Cc1noc2nc(-c3ccccc3F)cc(C(=O)NCc3ccc(N4CCOCC4)[nH+]c3)c12,0.7857142857142857
O=C(Cc1cn(Cc2ccccc2)c2ccccc12)N1CCN(c2ccccc2F)CC1,0.7857142857142857
CC1CCN(C(=O)CCC(=O)c2ccc(-c3ccccc3)cc2)CC1,0.7857142857142857
Cc1ccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3n2)o1,0.7857142857142857
Cc1cccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(Cc4ccco4)C3=O)c3ccccc32)c1,0.7785714285714286
Cc1cccc(NC(=O)Nc2cc(NC(=O)Nc3cccc(C)c3)c(C)nc2C)c1,0.7785714285714286
C[C@@H](C(=O)NCc1ccccc1F)C1CCN(C(=O)c2ccc3nc(-c4ccccc4)oc3c2)CC1,0.7785714285714286
O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0.7785714285714286
COc1ccc(C)cc1NC(=O)c1cn(-c2ccc(C)c(C)c2)c(=O)c2ccccc12,0.7785714285714286
O=C(Cc1ccc(N2CCCC2=O)cc1)Nn1cnc2ccccc2c1=O,0.7785714285714286
O=C(Nc1cc(-c2cccs2)nn1-c1nc2c(c(=O)[nH]1)CCCC2)c1ccccc1Cl,0.7785714285714286
O=C(Nc1cccc(OCc2cc(=O)n3cc(Cl)ccc3n2)c1)Nc1ccc2c(c1)OCCO2,0.7785714285714286
O=C(NC[C@@]1(O)CCc2ccccc2C1)c1ccc(Oc2ccccc2)cc1,0.7785714285714286
Cc1cc(C)cc(Oc2cc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3CC[C@@H]4O3)cc([N+](=O)[O-])c2)c1,0.7785714285714286
O=C1/C(=C/c2cc(Br)cc3c2OCOC3)Oc2cc(OC(=O)[C@H]3CCCO3)ccc21,0.7785714285714286
Cc1ccc(NC(=O)c2ccccc2)cc1NC(=O)c1cc2cc(F)ccc2[nH]1,0.7785714285714286
O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1,0.7785714285714286
COc1ccc(C(=O)CSc2nnc3n(C)c(=O)c4ccc(C(=O)NC5CCCC5)cc4n23)cc1,0.7785714285714286
O=C(c1ccc(-c2nc3ccccc3s2)s1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0.7785714285714286
Oc1ccc2c(c1)Oc1ncn3nc(-c4ccccc4)nc3c1[C@@H]2c1ccccc1,0.7785714285714286
Cc1c(NC(=O)C2(c3cc(-c4ccc5c(c4)OCO5)on3)CC2)c(=O)n(-c2ccccc2)n1C,0.7785714285714286
Cc1cc2n(C[C@H](O)CO[C@H](c3ccccc3)c3ccccc3C)c(=O)c3ccccc3n2n1,0.7714285714285715
COc1ccc(OC)c(NC(=O)c2ccc3c(c2)C(=O)N(c2cc(C)on2)C3=O)c1,0.7714285714285715
Cc1cccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2ccncc2)c1C,0.7714285714285715
c1ccc(C[C@@H]2C[NH2+]CCC23Cc2ccccc2C3)cc1,0.7714285714285715
Cc1ccc(-c2nc(C(=O)NC[C@H](O)c3ccccc3)cc3c2[nH]c2ccccc23)cc1,0.7714285714285715
O=C(Nc1ccccc1)c1cccc(OC(=O)c2ncn(-c3ccccc3)n2)c1,0.7714285714285715
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NCCN1CCCS1(=O)=O,0.7714285714285715
Cn1c(CCc2cccc(NC(=O)Nc3ccccc3)c2)nc2ccccc21,0.7714285714285715
O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1cnc2ccccc2n1,0.7714285714285715
O=C(Cc1cccc(CNC(=O)c2nn(-c3ccccc3)c3c2COC3)c1)NC1CCCC1,0.7714285714285715
c1ccc(COc2ccc(-c3ccnc4nc(-c5cccnc5)nn34)cc2)cc1,0.7714285714285715
CCOc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)ccc1F,0.7714285714285715
O=C(Nc1nc2ccccc2[nH]1)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O,0.7714285714285715
O=C(Nc1ccccc1)[C@@H]1CC(=O)N(CCC2=c3cc(F)ccc3=[NH+]C2)C1,0.7714285714285715
Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1ccc(Br)cc1,0.7714285714285715
CC[C@H](C(=O)Nc1ccc2c(c1)OCCO2)n1nc(-c2ccc(C)cc2)c2c(c1=O)CCCC2,0.7714285714285715
O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)[C@H]1CCCN(C(=O)c2cccc3ccccc23)C1,0.7714285714285715
Cc1ccc(C(=O)Nc2cccc(C(=O)Nc3ccccc3)c2)cc1Br,0.7714285714285715
O=C(CCc1cn[nH]c1)N1CCO[C@@H](CC(c2ccccc2)c2ccccc2)C1,0.7714285714285715
O=C(Nc1nc2c(F)cc(F)cc2s1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0.7714285714285715
c1ccc2c(-c3cn4c5ccccc5n(CC[NH+]5CCOCC5)c4n3)cccc2c1,0.7714285714285715
Cc1ccccc1COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nnnn32)cc1,0.7642857142857142
C[C@@H](NC(=O)CSc1ccc2c(c1)OCCCO2)c1ccc2ccccc2c1,0.7642857142857142
COc1ccc(C(=O)Nc2cccc(-c3cc4cc(F)ccc4[nH]3)c2)cc1,0.7642857142857142
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)C1=Cc2ccccc2OC1,0.7642857142857142
Cc1cccc(OCC(=O)NCc2ccc(-c3nc4ncccc4o3)cc2)c1,0.7642857142857142
c1ccc(-c2cc(N3C[C@@H]4[C@H](C3)[C@H]3CC[C@@H]4O3)c3ccccc3[nH+]2)cc1,0.7642857142857142
NC(=O)c1nc(-c2ccc3c(c2)OCCO3)nc2c1n(Cc1ccccc1)c(=O)n2-c1ccc(F)cc1,0.7642857142857142
O=C(Cc1cn2c(nc1=O)SCC2)NCc1ccc(C(=O)Nc2ccccc2)cc1,0.7642857142857142
O=C(Nc1cccc(Cl)c1)N(Cc1cccnc1)Cc1cccc(F)c1,0.7642857142857142
C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc3noc(-c4ccccc4)c3c2)C1=O,0.7642857142857142
Cc1ccc2nc(COc3ccc(C(=O)N4CCC[C@@H](c5nc6ccccc6[nH]5)C4)cc3)cn2c1,0.7642857142857142
O=C1C2=C3CCCC[C@H]3SC2=NCN1Cc1nc2ccccc2c(=O)[nH]1,0.7642857142857142
COc1ccc(CC(=O)N[C@@H](C)c2nc3ccccc3n2Cc2ccccc2)cc1,0.7642857142857142
O=C(Nc1ccccc1)N1CCOc2ccc(COCc3ccc(F)cc3)cc2C1,0.7642857142857142
COc1ccc(C2=N/C(=C\c3cccc(OCc4ccccc4)c3)C(=O)O2)cc1,0.7642857142857142
O=C(Cc1csc(NC(=O)c2ccc3c(c2)OCO3)n1)NCc1cn2ccccc2n1,0.7642857142857142
Cc1ccc(-c2cc(-c3nnc(SCc4cc(C)on4)n3N)c3ccccc3n2)cc1,0.7642857142857142
CN(Cc1cccc(O)c1)C(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1,0.7642857142857142
COc1ccc(CCn2c(-c3cccc([N+](=O)[O-])c3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1,0.7642857142857142
C[C@@H](C(=O)Nc1cc2ccccc2oc1=O)n1nc(-c2ccccc2)ccc1=O,0.7642857142857142
CN(Cc1nnc(-c2ccccc2)o1)C(=O)c1cn(Cc2c(F)cccc2F)nn1,0.7642857142857142
COc1ccc([C@@H](CNC(=O)c2cccc(N(C)C)c2)c2c[nH]c3ccccc23)cc1,0.7642857142857142
Cc1cccc(C(=O)Nc2nnc(SCc3cc(=O)c4cc(C)cc(C)c4[nH]3)s2)c1,0.7642857142857142
Cc1cc(O)ccc1N1C(=O)c2cccc3cc(Br)cc(c23)C1=O,0.7642857142857142
NC(=O)c1cccc(CN(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)c1,0.7642857142857142
Cc1cccc(C(=O)Nc2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2)c1,0.7642857142857142
O=C(Oc1cccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1)c1ccc(Cl)cc1Cl,0.7642857142857142
C[NH+]1CCC(=NNC(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1,0.7642857142857142
Cc1ccc2c(c1)N(C(=O)c1cccc(CN3CC[NH+](C)CC3)c1)CC2,0.7642857142857142
Cc1c(N2C(=O)/C(=C\c3ccc4c(c3)C[C@@H](C)O4)SC2=S)c(=O)n(-c2ccccc2)n1C,0.7642857142857142
O=C(Nc1cccc(-c2ccc(F)cc2)c1)[C@@H]1CCCN(C(=O)c2cn[nH]c2)C1,0.7642857142857142
Cc1cccc(C(=O)Nc2cccc(OCc3cc(=O)n4c(ncn4C(C)C)n3)c2)c1,0.7642857142857142
O=C(NCc1ccccn1)c1nn(CCc2ccccc2)c2c1CN(C(=O)c1ccccn1)CC2,0.7642857142857142
O=C(Nc1ccc2c(c1)COC2)C(c1ccccc1)c1ccccc1,0.7642857142857142
C[NH+](Cc1cc2c(cc1O)OCO2)Cc1cn(-c2ccccc2)nc1-c1ccccc1,0.7642857142857142
O=C(CCC(=O)c1ccc(-c2ccccc2)cc1)NCc1ccc(F)cc1,0.7642857142857142
Cc1ccc(-c2cccc(CN3CCC[C@H](c4nnc5n4CCC5)C3)c2)cc1,0.7642857142857142
NC(=O)[C@H]1CCCN(C(=O)CNc2ccccc2C#Cc2ccccc2)C1,0.7642857142857142
Cc1cccc(N2N=C(C(=O)Nc3cccc(NC(=O)Nc4ccccc4)c3)CCC2=O)c1,0.7642857142857142
Cc1ccccc1N1C(=O)/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C([O-])=NC1=S,0.7571428571428571
c1cc(-c2nc3c4cn[nH]c4ncn3n2)ccc1COc1ccc2c(c1)CCC2,0.7571428571428571
O=C([O-])c1ccccc1-c1ccc(/C=C2\C(=O)N(c3cccc(Br)c3)C(=O)N=C2[O-])o1,0.7571428571428571
O=C(Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1)Nc1nccs1,0.7571428571428571
Cc1cccc(CSC2=NC(=O)[C@H]3C(=N2)NC(=O)C[C@H]3C(=O)Nc2ccc(F)c(Cl)c2)c1,0.7571428571428571
Cc1ccc(-c2cccc(C[C@@]3(C(=O)NC(C)C)CCN(C(=O)C4CC4)C3)c2)cc1,0.7571428571428571
CC1(C)CC[C@@H](CNC(=O)c2ccc3nncn3c2)c2ccccc21,0.7571428571428571
O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1cccc(Oc2ccccc2)c1,0.7571428571428571
CC[C@H](C(=O)Nc1cccc(CS(=O)(=O)c2ccccc2)c1)c1ccccc1,0.7571428571428571
Cc1nn(-c2ccccn2)c(C)c1N1CCN(C(=O)Cn2ccc3ccccc32)CC1,0.7571428571428571
O=C1c2ccccc2C(=O)N1N=Cc1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1,0.7571428571428571
O=C([O-])c1cc(-c2cccc(C(F)(F)F)c2)nc2c(F)cccc12,0.7571428571428571
O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)N[C@H]1CCCc2ccccc21,0.7571428571428571
C#Cc1cccc(C(=O)N2CCc3c(c(C(=O)NCc4ccccn4)nn3CCc3ccccc3)C2)c1,0.7571428571428571
COc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)n[nH]2)cc1S(=O)(=O)N1CCCC1,0.7571428571428571
O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)c1cc2ccccc2oc1=O,0.7571428571428571
O=C(Cn1ccc(=O)[nH]c1=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1,0.7571428571428571
Cc1cccc(N2C[C@@H](c3nc4ccccc4n3Cc3ccccc3)CC2=O)c1,0.7571428571428571
CN1CCN(C(=O)c2cn(C3CCCC3)c(=O)c3c2c2ccccc2n3C)CC1,0.7571428571428571
O=C(Nc1ccc2c(c1)OCCO2)N1CCCCC[C@H]1c1ccccc1Cl,0.7571428571428571
O=C(Nc1nc(-c2cc3ccccc3o2)cs1)[C@@H]1COc2ccccc2O1,0.7571428571428571
ClC1(Cl)[C@@H](c2ccccc2)[C@@H]1c1ccccc1,0.7571428571428571
O=C(NC1Cc2ccccc2C1)c1cc([C@H]2C=CN=[NH+]2)cc(S(=O)(=O)NC2CCCCC2)c1,0.7571428571428571
CCc1cc2c3c([nH]c2cc1S(=O)(=O)NC[C@@H]1[NH+]=c2ccc(C)cc2=[NH+]1)CCCC3=O,0.7571428571428571
C[C@H]1c2cc3c(cc2OC(=O)[C@@H]1CC(=O)N1CCC2=NC=N[C@@H]2C1)OC(C)(C)CC3,0.7571428571428571
O=C(Nc1cccc(-c2cn[nH]c2)c1)[C@@H]1C[C@H]1c1c(F)cccc1F,0.7571428571428571
O=C1C[C@@H](c2nc3ccccc3n2CCc2ccccc2)CN1c1ccccc1F,0.7571428571428571
Cc1cc[nH]/c(=N\S(=O)(=O)c2ccc(-c3ncc(-c4ccccc4)o3)cc2)c1,0.7571428571428571
CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccnc2)n2nc(-c3ccccc3)nc2N1,0.7571428571428571
Cc1noc(C)c1CC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1,0.7571428571428571