docking_jak2/positive.csv

smiles,score
C[C@@H]1CC(=O)[C@]2(C)[C@@H]1CC=C1[C@@H]2CS[C@H]2CCCC[C@]12C,0.9357142857142857
ON=C1C[C@@H]2CC3(C[C@H](C1)c1ccccc12)OCCO3,0.8857142857142858
Cc1cc(=O)[nH]c2c(C)cc(-c3cc(C)c4[nH]c(=O)cc(C)c4c3)cc12,0.85
CC1CCN(C(=O)c2ccc3c(c2)[C@@H]2C=CC[C@H]2[C@H](c2c[nH]c4ccccc24)N3)CC1,0.85
O=C(c1cnn2c(C(F)(F)F)cc(-c3cccc4ccccc34)nc12)N1CC[NH+]2CCC[C@@H]2C1,0.8428571428571429
Cc1nc2ccccc2c2c(NC(=O)c3nn(C)c(=O)c4ccccc34)c3ccccc3n12,0.8428571428571429
c1ccc2c(c1)c1ccccc1c1nc(N3CCCCC3)nnc21,0.8285714285714285
Cc1ccc(C(=O)Nc2cccc3c2C(=O)N(c2ccccc2)C3=O)cc1[N+](=O)[O-],0.8214285714285714
CC1=NN(c2cccc3ccccc23)C(=O)/C1=C/c1c([O-])[nH]c(=O)[nH]c1=O,0.8214285714285714
Cc1cc(=O)nc2c3ccccc3n(CC(=O)N[C@@H]3CCCc4ccccc43)n12,0.8214285714285714
C[C@H]1c2cc3c(cc2OC(=O)[C@@H]1CC(=O)NC1[NH+]=c2ccccc2=[NH+]1)OC(C)(C)CC3,0.8214285714285714
O=C1c2ccccc2C2=c3c1cccc3=[NH+]C(=O)[C@@H]2[NH2+]C1CCCCC1,0.8142857142857143
COc1ccc(C)cc1NC(=O)c1cn(-c2ccc(C)c(C)c2)c(=O)c2ccccc12,0.8071428571428572
Cn1c(=O)c2ccccc2n2c(CN3C(=O)NC4(CCCCCC4)C3=O)nnc12,0.8071428571428572
CC(=O)c1ccc(NC(=O)N2Cc3[nH+]c[nH]c3C[C@H]2c2nc(-c3ccccc3)no2)cc1,0.8071428571428572
Cc1ccc(-c2cc(C(=O)Nc3cccc([C@]4(C)NC(=O)NC4=O)c3)c3ccccc3n2)c(C)c1,0.8071428571428572
COC(=O)c1cccc2c1CCCN2C(=O)Cn1c2ccccc2c(=O)c2ccccc21,0.8071428571428572
Cc1cccc(C)c1NC(=O)c1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1,0.8071428571428572
Cc1cc2c(c3c1C(=O)/C(=C/c1ccc4c(c1)OCO4)O3)CN(C1CCCC1)CO2,0.8071428571428572
Cn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)Nc3ccc4c(c3)Cc3ccccc3-4)nc21,0.7999999999999999
O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1cccc(-c2nnc3n2CCCCC3)c1,0.7999999999999999
O=C(Nc1nnc([C@H]2CC(=O)N(c3ccccc3)C2)s1)c1cc(-c2ccccc2)nc2ccccc12,0.7999999999999999
O=C(Cn1nc(C(=O)[O-])c2ccccc2c1=O)c1ccc2c(c1)-c1ccccc1C2,0.7999999999999999
Cc1nn(-c2ccccc2)c(C)c1SCC(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1,0.7999999999999999
NC(=O)c1nc(-c2ccc3c(c2)OCCO3)nc2c1n(Cc1ccccc1)c(=O)n2-c1ccc(F)cc1,0.7928571428571428
Nc1c(C(=O)OCC2c3ccccc3-c3ccccc32)ccc(F)c1C(=O)[O-],0.7928571428571428
Cc1cc(NC(=O)c2cn(Cc3ccccc3)cc3c(=O)n(-c4ccccc4)nc2-3)c2ccccc2n1,0.7928571428571428
O=C(CN1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1)N1CCCC1,0.7928571428571428
O=C(NCC1CCN(c2ncccn2)CC1)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0.7928571428571428
O=C1N[C@@]2(Nc3sc4c(c31)CCCC4)C(=O)Nc1ccccc12,0.7928571428571428
O=C(c1ccc2ccnc(N3CCN(c4ccccc4F)CC3)c2c1)N1CCCCCC1,0.7928571428571428
Cc1ccc2[nH]nc(C(=O)N3CCC[C@@H](c4nc(N(C)C)ncc4-c4ccccc4)C3)c2c1,0.7928571428571428
Cc1ccccc1Cn1cc(/C=C2/C(=N)N3N=C(Cc4cccs4)SC3=NC2=O)c2ccccc21,0.7928571428571428
O=C(Cn1nc(-c2ccccc2)ccc1=O)N[C@H]1C[C@@H]2CCCc3cccc1c32,0.7928571428571428
O=C([C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)N1CCCc2ccccc21,0.7928571428571428
O=C([O-])CN1C(=O)CN(C(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc21,0.7928571428571428
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCC[NH+]3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O,0.7857142857142857
Cc1cc(C)c(-c2c(N3CCN(C4CCCCC4)CC3)c(=O)c2=O)cc1C,0.7857142857142857
CC1=[N+]2C(=N)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C(=O)N=C2SC1,0.7857142857142857
Nc1nnc(SCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)s1,0.7857142857142857
Cc1noc2nc(-c3ccccc3F)cc(C(=O)NCc3ccc(N4CCOCC4)[nH+]c3)c12,0.7857142857142857
COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCc4ccc(F)cc4)CC(=O)N23)c1,0.7857142857142857
Cc1ccc(C(=O)Nc2ccccc2[C@H]2[NH+]=c3ccccc3=[NH+]C2=O)cc1C,0.7857142857142857
Cc1cc2c(c3c1C(=O)/C(=C/c1ccccn1)O3)CN(Cc1ccc(Cl)c(Cl)c1)CO2,0.7857142857142857
Cc1cc(C)nc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)n1,0.7857142857142857
O=C(c1cc(-c2cccnc2)nc2ccc(Cl)cc12)N1CCc2ccccc2C1,0.7857142857142857
Clc1ccc(-c2noc3ncnc(Nc4ccc5c(c4)OCCO5)c23)cc1,0.7857142857142857
c1ccc(-c2cc(N3C[C@@H]4[C@H](C3)[C@H]3CC[C@@H]4O3)c3ccccc3[nH+]2)cc1,0.7785714285714286
O=C(CCC1CCCCC1)Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1,0.7785714285714286
C[NH+]1CCC(=NNC(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1,0.7785714285714286
Cc1cccc(NC2CCN(C(=O)NCc3cccc4ccccc34)CC2)[nH+]1,0.7785714285714286
Cc1[nH]c2ccccc2c1-c1csc(NC(=O)c2cncn2-c2ccc(F)cc2)n1,0.7785714285714286
O=C(Nc1ccccn1)c1cc2ccccc2o/c1=[NH+]\c1ccc2c(c1)OCO2,0.7785714285714286
Cc1ccccc1[C@H]1C[C@@H]1C(=O)N1C[C@H](C)NC(=O)c2ccc(F)cc21,0.7785714285714286
Cc1nc2ncccc2c(=O)n1-c1ccc(F)c(NC(=O)c2ccccc2Br)c1,0.7785714285714286
Cc1ccc(C)n1-c1cccc(C(=O)N/N=C\c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)c1,0.7785714285714286
O=c1c2c(-c3ccccc3)n3ncnc3nc2ccn1-c1cccc(C(F)(F)F)c1,0.7785714285714286
O=C(c1ccc2[nH]c3c(c2c1)CCCC3)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,0.7785714285714286
[NH3+][C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@@H]1C(=O)[O-],0.7785714285714286
O=C(Nc1cccc2ccccc12)N1CCO[C@@H](c2ccc(F)c(F)c2)C1,0.7785714285714286
N=C1/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)N=C2SC(c3cccnc3)=NN12,0.7785714285714286
CC(C)(C)C(=O)COc1ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc2c1,0.7785714285714286
O=C(c1ccccc1)c1ccc2nc(Nc3ccccc3)c3nncn3c2c1,0.7714285714285715
Cc1cc2oc(=O)cc(CN3CCC4(CC3)NC(=O)N(C)C4=O)c2cc1C,0.7714285714285715
CC(=O)N1CCC[C@H]1C(=O)NC[C@@H]1Cc2cc(Cl)cc(-c3ccc4[nH]ccc4c3)c2O1,0.7714285714285715
O=C(c1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0.7714285714285715
Cc1nnc(-c2cc(C)n(-c3cccc(C(=O)N[C@@H](C)c4cccc5ccccc45)c3)n2)o1,0.7714285714285715
c1ccc(Cn2ccc(-c3cccc(-c4cncc5ccccc45)c3)n2)nc1,0.7714285714285715
O=C1c2ccccc2C(=O)c2c1cc(F)c1ccccc21,0.7714285714285715
O=C(/C=C/c1cccc2ccccc12)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1,0.7714285714285715
CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(C)cc(C)c3)C(=O)[C@@H]2[C@@H]2CCC[NH+]21,0.7714285714285715
O=C(Nc1cccc2c1C(=O)c1ccccc1C2=O)N[C@H]1C=CS(=O)(=O)C1,0.7714285714285715
Cc1cc(C)c(-c2csc(NC(=O)CCCc3nc4ccccc4c(=O)[nH]3)n2)c(C)c1,0.7714285714285715
O=C(Nc1ccnn1Cc1cccc2ccccc12)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1,0.7714285714285715
CC(C)c1cccc2c1N[C@H](c1ccc(C(=O)[O-])cc1)[C@H]1CC=C[C@H]21,0.7714285714285715
COc1ccc(NC(=O)c2nc3c(=O)n(Cc4ccccc4Cl)c4cc(C)ccc4n3n2)cc1,0.7714285714285715
C/C(=N/NC(=O)c1cccc(Cn2nc(C)cc2C)c1)c1ccc2ccccc2c1,0.7714285714285715
O=C(Nc1ccc(Cc2nnc(-c3ccccc3)o2)cc1)c1cc2ccccc2oc1=O,0.7714285714285715
Cc1ccc2nc(COC(=O)c3ccc4c(c3)C(=O)N(c3ccccc3C)C4=O)cc(=O)n2c1,0.7714285714285715
CCN1CCc2cc(/C=C3/C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)ccc21,0.7714285714285715
O=C(Nc1cccc2cnccc12)C(=O)N1CCN(C(=O)C2CCCCC2)CC1,0.7642857142857142
CN1C(=O)c2cccc3cc(S(=O)(=O)N4CCOCC4)cc(c23)C1=O,0.7642857142857142
Cc1ccccc1NC(=O)Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O,0.7642857142857142
O=C([C@H]1CN(C(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)c2ccccc2O1)N1CCOCC1,0.7642857142857142
O=C(CCN1C(=O)COc2ccccc21)N1Cc2cc3c(cc2C2(CCCC2)C1)OCCO3,0.7642857142857142
COc1cc(NC(=O)c2cc(-c3ccc(C)cc3)nc3onc(C)c23)cc(OC)c1,0.7642857142857142
COc1ccc2c(COC(=O)c3cccc(N4C(=O)c5ccccc5C4=O)c3)cc(=O)oc2c1,0.7642857142857142
O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1ccccn1)Nc1ccccc1N2,0.7642857142857142
O=S(=O)(NCc1nnc2c3ccccc3c(-c3ccc(Cl)cc3)nn12)c1ccc(F)cc1,0.7642857142857142
COc1ccc2c(c1)=C1CCN[C@@H]([C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)[C@@H](O)N=C3O)[C@H]1[NH+]=2,0.7642857142857142
Cc1ccc2nc(-c3cccnc3)cc(C(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)c2c1,0.7642857142857142
O=C(NC[C@@H]1C[C@@]12CCc1ccccc12)Nc1cccnc1-n1cccn1,0.7642857142857142
Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCN(Cc4ccccc4)CC3)=C2)cc1,0.7642857142857142
O=S1(=O)N[C@@H](C2CC[NH+](Cc3c[nH]c4ccccc34)CC2)Nc2ccccc21,0.7642857142857142
Cc1ccc([C@H]2C3=C(Nc4[nH]c(N)nc(=O)c42)c2ccccc2C3=O)cc1,0.7642857142857142
Cc1cccc(N2CCN(C(=O)c3c4c(nc5ccccc35)CCC4)CC2)c1C,0.7642857142857142
Cc1cc(=O)c(C(=O)Nc2cc(C(N)=O)ccc2N2CCCC2)nn1-c1ccccc1,0.7642857142857142
O=C1CN(S(=O)(=O)c2ccc3c(c2)OCO3)C[C@@H]2c3ccccc3CCN12,0.7642857142857142
O=C(Cn1c2c(c(=O)n3nc(-c4ccccc4)nc13)CCC2)Nc1cc(F)ccc1F,0.7642857142857142
O=C1N=C([O-])N(c2ccc(F)cc2)C(=O)/C1=C\c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12,0.7642857142857142
Cc1cc2nc(NC3=N[C@@H](O)C=C(CSc4nc5ccccc5[nH]4)N3)nc(C)c2cc1C,0.7642857142857142
Cc1ccc(CSC2=NC(=O)[C@H]3C(=N2)NC(=O)C[C@H]3c2ccc(O)c(O)c2)cc1,0.7642857142857142
Cc1ccc(-n2nc3c(c2NC(=O)Cc2cccc4ccccc24)CS(=O)(=O)C3)cc1,0.7642857142857142
O=C(COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)N[C@H]1CCS(=O)(=O)C1,0.7642857142857142
O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc2c(c1)Cc1ccccc1-2,0.7642857142857142
O=C(c1cc2ccccc2c(=O)[nH]1)N1CCC[C@H]1c1ccc(F)cc1,0.7642857142857142
C[C@@H](Nc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3)c1ccccc1,0.7642857142857142
COc1ccc(NC(=O)NCc2ccc3c(c2)N(C(=O)c2ccccc2)CC3)c(OC)c1,0.7642857142857142
Cc1cc(F)ccc1NC(=O)[C@@H](C)n1nc(-c2ccc(C)c(S(N)(=O)=O)c2)c2c(c1=O)CCCC2,0.7642857142857142
O=C1C(NNC(=O)c2cccc(O)c2)=CC(=NS(=O)(=O)c2ccc(Cl)cc2)C2=C1CC=CC2,0.7642857142857142
C[C@@H](NC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)c1cccc2ccccc12,0.7642857142857142
Cn1cnc2ccc(NC(=O)c3cc(-c4ccccn4)nc4ccccc34)cc21,0.7642857142857142
N=C1/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)N=C2SC=C(c3ccccc3)N12,0.7642857142857142
O=C(Nc1ccccc1F)c1cc2ccccc2c2cccnc12,0.7571428571428571
O=C1/C(=C/c2ccccc2)Oc2c1ccc1c2CN(Cc2cccs2)CO1,0.7571428571428571
Nc1nc(CC(=O)N2CCC[C@@H](c3[nH]ncc3-c3ccccc3)C2)cc(=O)[nH]1,0.7571428571428571
C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)c2ccc3c(c2)OCO3)C1=O,0.7571428571428571
CN1C(=O)/C(=C/c2cn(CC(=O)NC[C@@H]3CCCO3)c3ccccc23)c2ccccc21,0.7571428571428571
Cc1ccnc(NC(=O)c2cc(-c3ccc(F)cc3)nc3onc(C)c23)c1,0.7571428571428571
O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1,0.7571428571428571
Cc1ccc2c(=O)cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)oc2c1C,0.7571428571428571
CN1C(=O)[C@H](CC(=O)Nc2cccc3c2-c2ccccc2C3)N(C)C1=O,0.7571428571428571
Cc1ccc2c(c1)c1ncn(Cc3nc(C)no3)c(=O)c1n2CC(=O)Nc1ccc(C)c(F)c1,0.7571428571428571
Cc1ccc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3nc4c(s3)CCCC4)n2)cc1,0.7571428571428571
Cc1ccc(O)c(C(=O)c2cnc3onc(-c4ccc(F)cc4)c3c2)c1,0.7571428571428571
COc1cccc2cc(-c3cc(=O)oc4c5c(ccc34)OCN([C@H]3CCS(=O)(=O)C3)C5)c(=O)oc12,0.7571428571428571
O=C(Nc1nc2c(s1)CCCC2)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12,0.7571428571428571
C[C@@H]1Cc2ccccc2N1C(=O)CN1C(=O)N[C@@]2(CCCCc3ccccc32)C1=O,0.7571428571428571
O=C1/C(=C/Nc2ccc(N3CCOCC3)cc2)c2ccccc2C(=O)N1c1ccccn1,0.7571428571428571
C[C@@H]1Oc2ccc(NC(=O)c3cn(-c4ccccc4)nc3-c3cccnc3)cc2NC1=O,0.7571428571428571
O=C(NCCN1CCN(C(=O)c2cccc3ccccc23)CC1)c1ccc2c(c1)OCO2,0.7571428571428571
O=C([O-])CCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)NC3=O,0.7571428571428571
C[C@@H]1C=C2c3ccccc3[C@H](C)C[C@@H]2c2c1c(=O)c2=O,0.7571428571428571
Cc1[nH]c2c(NS(=O)(=O)c3ccc4oc(=O)ccc4c3)cccc2c1C,0.7571428571428571
Cc1cccc(NC(=O)c2cc(-c3cccc(Cl)c3)nc3ccccc23)n1,0.7571428571428571
Cc1ccc(S(=O)(=O)NC(=O)n2cc(-c3ccnc4ccccc34)c(-c3ccccn3)n2)cc1,0.7571428571428571
Cc1nnc2sc(-c3cccc(NC(=S)NC(=O)c4ccc(-c5ccccc5)cc4)c3)nn12,0.7571428571428571
Cc1ccc(-n2nc3c(c2NC(=O)c2cccc4ccccc24)CS(=O)(=O)C3)c(C)c1,0.7571428571428571
Cc1cc(NC(=O)C(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)c2ncccc2c1,0.7571428571428571
Cc1ccc2c(c1)-c1c(cnc3cc(-c4ccc(Cl)cc4)nn13)CO2,0.7571428571428571
Cc1cc(C)cc(N2C(=O)N=C([O-])/C(=C/c3cc4ccccc4[nH]3)C2=O)c1,0.7571428571428571
Cc1nc([C@H]2CCCN2C(=O)c2cnn(C)c2)nc2c1CC(=O)N2CCc1ccccc1F,0.7571428571428571
Cc1ccc(-n2nc3c(cnc4ccc(C(=O)NC[C@H]5CCCO5)cc43)c2O)cc1C,0.7571428571428571
COc1ccc(Cl)cc1N1C[C@H](C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)CC1=O,0.7571428571428571
C[C@H](NC(=O)[C@H](C)[NH+]1CCC(NC(N)=O)CC1)c1cccc2ccccc12,0.7571428571428571
Cc1ccc2c(c1)=C[C@H](CN(C(=O)c1cccc([N+](=O)[O-])c1)C1CCCCC1)C(=O)[NH+]=2,0.7571428571428571
O=C(OCc1cc(=O)oc2cc3c(cc12)CCC3)c1n[nH]c(=O)c2ccccc12,0.7571428571428571
O=C1N[C@]2(CCCc3sccc32)C(=O)N1Cc1cc2ccccc2nc1Cl,0.7571428571428571
Cc1cc[nH+]c(N2CCN(c3c4c(c(C#N)c5nc6ccccc6n35)CCCC4)CC2)c1,0.7571428571428571
Cc1cc2c(c3c1C(=O)/C(=C/c1cccc(Cl)c1)O3)CN(Cc1cccnc1)CO2,0.7571428571428571