CHK-1		
SMILES	pKi_Experiment	pKi_MMPBSA
N1C2=C(C(=N1)c1ccc(cc1)F)Cc1c2ccc(c1)CNC1CCN(C)CC1	7.4	51
N(c1cc2c(cc(cc2)C(=O)O)cc1)C(=O)Nc1ncc(nc1)C#N	6.9	45
N(c1cc(ccc1OC[C@@]1(C[C@H](O)[C@@H](C1)O)[H])Cl)C(=O)Nc1ncc(nc1)C#N	8.7	45
N1C(=C(C(=C1C)CCO)C)C=C1C(=NNC1=O)N	6.4	34
N1c2cc(ccc2C(=O)Nc2c1cccc2)c1ccc(c(c1)OC)C(=O)O	7.1	44
N1c2cc(ccc2C(=O)Nc2c1ccc(c2)C(CO)(C)C)c1ccc(c(c1)OC)[N+](=O)[O-]	8.8	41
O1c2nc(cnc2C#N)NC(=O)Nc2c(cc(c(c2)Cl)NCc2ccncc2)OCCCCC1	7.9	44
N1c2cc(ccc2C(=O)Nc2cc(ccc12)C(C(=O)Nc1ccc(cc1)N1CCOCC1)(C)C)c1ccc(c(c1)OC)[N+](=O)[O-]	8.2	45
N1c2cc(ccc2C(=O)Nc2c1cccc2)c1ccc(c(c1)OC)O	7.1	41
N1C(=O)C2=C(N1)NC(=O)C=C2c1ncccc1	4.9	21
O(c1ccc(cc1NC(=O)Nc1ncc(nc1)C#N)Cl)C1CCC(C1)O	8.2	53
N1c2cc(ccc2C(=O)Nc2c1ccc(c2)C(=O)NCCCN1CCCC1)c1ccc(c(c1)OC)O	7.7	37
N1(c2c(ccc(c2)Cl)OCC(C(COc2cncc(n2)NC1=O)O)O)[H]	7.8	49
N1c2cc(ccc2C(=O)Nc2c1ccc(c2)CCC(=O)N(C)C)c1ccc(c(c1)OC)	8.6	46
N1=C(C2=C(c3ccc(cc3C2)OC2CCOCC2)N1)c1ccc(nc1)C#N	8.0	42
N1=C(C2=C(N1[H])SC(=C2)C(=O)N([H])[H])c1cc(cnc1)c1cccnc1	7.1	40
N1c2c(cccc2)C(=O)Nc2c1ccc(c2)Cl	4.8	28
N1=C(C2=C(N1)SC1=C2N=C(c2ccccc2)NC1=O)C	6.6	41
N1C2=C(C(=N1)c1cccc(c1)NC(=O)C)Cc1cc(ccc21)CN[C@H]1CC[C@H](C)CC1	6.9	35
N1c2cc(ccc2C(=O)Nc2c1ccc(c2)C(=O)NCCCN1CCCC1)C1=CC(=O)NC=C1	7.5	50
N1C=C(c2c1nccc2)C=C(c1cccnc1)C#N	6.0	34
N1c2cc(ccc2C(=CC2=CC=CN2)C1=O)c1ccc(cc1C)O	6.8	46
N1C2=C(C(=N1)c1ccc(cc1)c1ccc(cc1)O)Cc1cc(ccc21)C(=O)N[C@H]1CC[C@H](O)CC1	8.2	43
N1C2=C(C(=N1)c1ccc(cc1)c1ccc(c(c1)OC)O)Cc1c2ccc(c1)CN[C@H]1CC[C@H](O)CC1	7.2	44
N1(c2c(cc(cc2)Cl)NC(=O)Nc2ncc(nc2)C#N)CCCC1	8.5	49
OCC(CO)Oc1c(cc2c(c1)CC1=C2NN=C1c1ccc(cc1)c1ccc(cc1)O)OC	10.0	49
N1c2cc(ccc2C(=O)Nc2c1ccc(c2)CCOc1ccc(cc1)N1CCOCC1)c1cccc2c1OC(=N2)N	7.8	41
N1c2c(cc(c(c2)N)N)C=N1	4.4	34
N(C1=C(C(=O)C1=O)N[C@@H](C(C)(C)C)C)c1ccncc1	4.8	31
N12C[C@@H](C(CC1)CC2)NC1=C(C2=Nc3c(cccc3)N2)C(=O)Nc2ccc(cc21)Cl	7.1	42
N1C2=C(C(=N1)C1=CC=C(O1)C(=O)OC)Cc1cc(ccc21)CN[C@H]1CC[C@H](O)CC1	6.4	35
O1c2nc(cnc2C#N)NC(=O)Nc2c(cc(c(c2)Cl)N)OCC=CC1	9.5	45
O(c1c(cc2c(c1)CC1=C2NN=C1c1cc(ccc1)c1cccnc1)OC)C	6.9	45
O(c1c(cc2c(c1)CC1=C2NN=C1c1ccc(nc1))CC)C1CCOC1	8.3	37
N1C2=C(C(=N1)c1ccc(cc1)C1=NN=NN1)Cc1cc(c(cc21)OC)OC	7.9	51
N1c2cc(ccc2C(=O)Nc2cc(ccc12)CCOc1ccc(cc1)N1CCOCC1)c1cc(c(cc1)C(C1=NC=CS1)O)OC	7.8	54
N1c2c(ccc(c2)c2ccc(c(c2)OC)[N+](=O)[O-])C(=O)Nc2c1ccc(c2)C(C(=O)O)(C)C	8.0	43
N1c2cc(ccc2C(=O)Nc2c1cc(c(c2)OC)CC(O)(C)C)c1ccc2c(c1)2	8.5	41
N1c2cc(ccc2C(=O)Nc2c1ccc(c2)CC(=O)OC)C1=CN=CN1C	7.1	37
N1c2c(cccc2)C(=CC2=CNc3c2cccn3)C1=O	5.7	43
N1c2cc(c(cc2C(=O)Nc2cc(ccc12)CC(=O)Nc1ccc(cc1)N1CCOCC1)C)c1ccc(c(c1)OC)[N+](=O)[O-]	7.2	53
N1C(=O)c2c(ccc(c2)NC(=O)[C@H](CCCC)N)C1=O	6.3	35
N1c2cc(ccc2C(=O)Nc2c1ccc(c2)CC(=O)OC)Nc1ccncc1	8.0	37
N1=C(C2=C(c3c(cccc3)C2)N1)C=Cc1ccc(c(c1)OC)O	7.1	42
N1c2c(cccc2)C(=C1)C[C@@H](COc1cc(cnc1)c1cc2ccncc2cc1)N	5.3	34
N(c1c(cc(c(c1)Cl)OC)OC)C(=O)Nc1ncc(nc1)C#N	8.0	46
N1=CCc2c1ncnc2SC	4.9	28
N(c1cc(c(cc1OC)N)Cl)C(=O)Nc1ncc(nc1)C#N	8.4	45
N1c2c(ccc(c2)C2=CN(c3c2ccnc3)C)C(=O)Nc2c1ccc(c2)CCOc1ccc(cc1)N1CCOCC1	9.2	54
N1C2=C(C(=N1)C1=COC=C1)Cc1cc(ccc21)CN[C@H]1CC[C@H](O)CC1	6.6	36
N1=C(c2c(nccc2c2ccccc2)N1)C	5.6	27
S1C(=CC=C1)C1=CSC2=C1C(=O)NC=N2	5.5	36
O1c2nc(cnc2)NC(=O)Nc2c(cc(c(c2)Cl)N)OCC=CCC1	8.8	45
N1c2c(ccc(c2)c2ccc(c(c2)OC)[N+](=O)[O-])C(=O)Nc2c1ccc(c2)CC(=O)N(C)C	8.2	47
S1(=O)(=O)c2c(ccc(c2)C2=NN=NN2)C(=O)c2c1cccc2	6.3	41
O(c1c(cc2c(c1)C(=O)C1=C2NN=C1c1ccc(cc1))OC)CCCN1CCOCC1	8.3	45
N(c1c(ccc(c1)Cl)OC)C(=O)Nc1nc(cnc1)OC(CN(C)C)C	7.7	42
N(c1cc2c(cc1O)cccc2)C(=O)Nc1ncc(nc1)C#N	8.4	42
N1c2c(ccc(c2)c2ccc(c(c2)OC)C2=NC(=NO2)C)C(=O)Nc2c1ccc(c2)C	7.4	43
N1C(=O)C(=Cc2cc(ncc21)Cl)c1cc(ccc1)Cl	5.9	34
N(c1c(ccc(c1)Cl)OC)C(=O)Nc1cnc(cn1)C#N	5.5	41
N1=C(C2=C(c3cc(c(cc3C2)OC)OCCN2CCCCC2)N1)c1ccc(cc1)c1ccc(cc1)O	9.3	49
N12C(=NN=C1C(F)(F)F)C=CC(=N2)N=NCc1ccc(cc1O)O	6.4	43
N1=C(C2=C(c3cc(c(cc3C2)OC)OCCN2CCCCC2)N1)c1ccc(cc1)OCCC1CCCN1C	7.3	50
N1c2cc(ccc2C(=O)Nc2c1ccc(c2)CCN1C(=O)C=CC=C1)c1ccc2c(c1)2	8.4	40
N1c2c(ccc(c2)c2ccc(c(c2)OC)O)C(=CC2=CC=CN2)C1=O	7.5	48
N1C2=C(C(=N1)c1ccc3c(c1)ccc(c3)O)Cc1c2ccc(c1)CN[C@H]1CC[C@@H](C)CC1	6.3	36
N1c2cc(ccc2C(=O)Nc2c1c(ccc2)OCCN1CCOCC1)c1ccc(c(c1)OC)	7.0	45
N1c2cc(ccc2C(=O)Nc2c1cc(c(c2)OC)OCCCCO)Nc1cc(nc(c1)F)F	8.7	43
N1C=C(c2c1nccc2)C=C1C(=NNC1=O)CCC(=O)OC	5.4	32
N1c2c(ccc(c2)c2ccc(c(c2)OC)C(=O)NCc2ccc(c(c2)O)O)C(=O)Nc2c1cccc2	6.8	49
N1c2c(cccc2)C(=C1)C[C@@H](COc1cc(c(nc1)Cl)C=Cc1ccncc1)N	5.5	30
N1(c2c(ccc(c2)Cl)OCC(C(CCOc2cncc(n2)NC1=O)O)O)[H]	7.3	47
N1(c2c(cc(cc2)Cl)NC(=O)Nc2ncc(nc2)C#N)CCC(C1)O	8.3	38
N1C2=C(C(=N1)c1ccc(cc1)C(=O)O)Cc1cc(ccc21)CN[C@H]1CC[C@@H](C)CC1	7.7	37
N1=C(C2=C(c3cc(c(cc3C2)OC)OCCN2CCCCC2)N1)c1ccc(cc1)OCC(=O)C	6.9	41
N1c2cc(ccc2C(=O)Nc2c1cccc2)c1c(cccc1)C(=O)N	6.4	35
N1c2cc(ccc2C(=O)Nc2c1cccc2)c1ccc(c(c1)OC)[N+](=O)[O-]	8.0	46
N1C2=C(C(=N1)c1ccc(cc1)C(=O)O)Cc1cc(ccc21)CN[C@H]1CC[C@H](C)CC1	7.7	47
N1=C(c2ccc(nc2N1)c1ccc(c(c1)OC)O)C1=Nc2c(cccc2)N1	5.7	33
N1C2=C(C(=O)Nc3c1ccc(c3)c1cc(c(cc1)O))SC=C2	6.1	33
S1(=O)(=O)c2c(ccc(c2)C(=O)O)C(=O)c2c1cccc2	4.4	33
N1=C(C2=C(c3cc(c(cc3C2)OC)OC)N1)C#Cc1ccc(c(c1)OC)O	8.3	44
N(c1c(ccc(c1)Br)N1C[C@H](CCC1)O)C(=O)Nc1ncc(nc1)C#N	8.9	41
O1CCC(C(COc2c(cc(cc2)Cl)NC(=O)Nc2cnc(c1n2))O)O	7.8	45
N1c2cc(ccc2C(=O)Nc2c1cccc2)c1ccnc(c1)OCCCO	5.2	40
N1=C(c2ccc(cc2N1)c1ccc(cc1C)O)C1=Nc2c(cccc2)N1	7.1	36
N1=C(C(=C(N1)C)c1ccccc1)C	4.0	25
N1=C(c2nccnc2)C(=CC2=C(C(=C(N2)C)CCN(CC)CC)C)C(=O)N1	6.5	43
n1cc2ccccc2cc1NC(=O)Nc1ncc(nc1)C#N	7.7	38
N1c2cc(ccc2C(=O)Nc2c1ccc(c2)CC(=O)OC)c1cccc2c1ccnc2	7.9	58
N1c2cc(ccc2C(=O)Nc2c1ccc(c2)CC(=O)OC)c1c(cnc(c1)OC)C	8.1	44
N1(c2c(ccc(c2)Cl)OCCCCCOc2cncc(n2)NC1=O)[H]	8.1	37
N1c2cc(ccc2C(=O)Nc2c1ccc(c2)C(O)(C)C)Nc1ccnc(c1)Nc1ccnc(c1)Cl	8.0	41
N1C2=C(C(=N1)c1ccc(cc1)c1ccc(cc1)O)Cc1cc(ccc21)CO	8.1	44
N1C2=C(C(=N1)c1ccc(cc1)c1ccc(cc1)O)Cc1ccc(cc21)CO	8.4	38
N1c2cc(ccc2C(=O)Nc2c1ccc(c2)C(C)(O)C)Nc1cc(ncc1)	8.6	40
N1c2c(ccc(c2)C2=CN(c3c2ccnc3)Cc2cc(cc(c2)F)F)C(=O)Nc2c1ccc(c2)CCOc1ccc(cc1)N1CCOCC1	7.9	40
N1=C(c2ccc(cc2N1)c1ccc(c(c1)OC)O)C1=Nc2c(cc(cc2)N)N1	7.4	48
S1(=O)(=O)c2c(ccc(c2)CO)C(=O)c2ccccc12	4.4	22
N1=CNC(=O)c2cc(ccc21)Br	4.3	25
O(c1c(cc2c(c1)CC1=C2NN=C1c1ccc(cc1))OC)CCCN1CCOCC1	8.6	48
N1C2=C(C(=N1)c1ccc(cc1)O)Cc1cc(ccc21)CNC1CCC(C)CC1	6.9	37
N1c2cc(ccc2C(=O)Nc2c1cc(c(c2)OC)OCC1=CSC(=N1)C)c1ccc(c(c1)OC)	8.4	51
N1c2c(cc(cc2)c2cncc(c2)OC[C@@H](CC2=CNc3c2cccc3)N)C(=CC2=CC=CN2)C1=O	6.9	47
N1c2cc(ccc2C(=O)Nc2c1cccc2)Nc1ccc(cc1)O	5.4	40
N(c1cc(c(cc1OC)OC)Cl)C(=O)Nc1nccnc1	6.2	37
N(c1cc(ccc1OC1CCNC1)Cl)C(=O)Nc1ncc(nc1)C#N	7.6	43
N1c2cc(ccc2C(=O)Nc2c1cc(c(c2)OC)OCc1ccncc1)c1ccc(c(c1)OC)	8.2	50
N1c2cc(ccc2C(=O)Nc2c1ccc(c2)CCOc1ccc(cc1)N1CCOCC1)c1ccc(c(c1)OC)[N+](=O)[O-]	7.9	51
N1C2=C(C(=N1)c1ccc(cc1)c1ccc(cc1)O)Cc1cc(c(cc21)OC)OC	8.8	47
O(c1c(cc2c(c1)C1=NNC(=C1C2)c1cnc(cc1)c1ccc(cc1)O)OC)C	9.6	50
N1C2=C(C(=N1)c1ccc(cc1)c1ccc(cc1)O)Cc1c2ccc(c1)O	8.2	47
n1cnc(c2c1NC=C2I)Cl	4.5	21
N1c2cc(ccc2C(=O)Nc2c1ccc(c2)CC(=O)OC)C1=CC=C(S1)S(=O)(=O)N	6.6	43
O(c1ccc(cc1NC(=O)Nc1ncc(nc1)C#N)Cl)C1C[C@H](O)[C@H](C1)O	8.3	44
N1C2=C(C(=N1)c1ccc(cc1)c1ccc(cc1)O)Cc1c2cccc1CO	8.1	41
N1c2cc(ccc2C(=O)Nc2c1c(ccc2)O)c1ccc(c(c1)OC)O	6.7	45
N1C2=C(C(=N1)c1ccc(cc1)C(=O)O)Cc1cc(ccc21)CN1CCOCC1	8.1	43
N1c2c(cccn2)C(=C1)C=C1N(C(=O)NC1=O)CC=C	5.1	31
N1c2c(ccc(c2)c2ccc(c(c2))O)C(=O)Nc2c1ccc(c2)CCOc1ccc(cc1)N1CCOCC1	7.8	52
N12C3=C(C4=C(C5=C3N(c3c5cccc3)[C@@]3(C[C@H]([C@H]([C@@]1(O3)C)OC)NC)[H])C(=O)NC4)c1c2cccc1	8.1	52
N(c1cc(ccc1OC1CCOC1)Cl)C(=O)Nc1ncc(nc1)C#N	8.5	46