UROKINASE		
SMILES	pKi_Experiment	pKi_MMPBSA
N(c1cc2c(cc(cc2)C(=N)N)cc1)c1ncccn1	6.0	37
n1c(ccc2cccc(c21)NC(=O)OC=C)N	5.3	27
n1c(ccc2cccc(c21)NS(=O)(=O)C1=CC(=C(S1)Br)Br)N	5.3	37
O1C(=CC=C1)c1c2c(ccc1OC)ccc(c2)C(=N)N	5.7	34
n1c(ccc2cccc(c21)NS(=O)(=O)c1cc2c(cccc2)cc1)N	4.8	29
N(c1cccc2c1cc(cc2)C(=N)N)c1ncccn1	7.5	36
NC(=N)c1cc2ccc(cc2cc1)CCc1ccc2c(c1)CCNC2	6.6	41
NC(=N)c1cc2c(cc(cc2)C#Cc2cc3c(cc2)CNCC3)cc1	7.2	40
NC1Cc2c(cccc2)CC1	4.4	23
N(c1ccc2c(c1)CCCN2)C(=O)c1ccc2c(c1)ccc(c2)C(=N)N	6.6	42
N(c1cc(ccc1)OC(C)C)C(=O)c1cc(c(cc1)OCC(=N)N)Br	5.1	43
Brc1c2c(cc(c1)CCc1ccccc1)ccc(c2)C(=N)N	5.9	38
NC(=N)c1cc2ccc(cc2cc1)CCc1ccccc1	5.5	36
N(c1cc(ccc1)OC1CCCC1)C(=O)c1ccc2c(c1)ccc(c2)C(=N)N	7.6	42
n1c(ccc2cccc(c21)NC(=O)C1CC1)N	5.0	29
S1c2cccc(c2C=C1C(=N)N)Nc1ncccn1	6.9	37
N(C(=O)c1cc(ccc1N)Br)C(=N)N	5.4	27
N1Cc2c(cc(cc2)NC(=O)c2ccc3c(c2)ccc(c3)C(=N)N)C(C1)CC	8.2	48
O(c1c(ccc2c1cc(cc2)C(=N)N)OC)CC(=O)N	6.2	36
NC(=N)c1ccc2c(c1)ccc(c2)C=C(c1ccccc1)Cl	5.8	35
N(c1c(ccc(c1)C(=O)NC(=N)N)C=Cc1ccccc1)c1ncccn1	5.0	30
NC(=N)c1cc2c(cc1)cccc2	5.2	28
N(c1ccccc1)C(=O)c1ccc2c(c1)ccc(c2)C(=N)N	6.2	38
N(c1ccc(cc1)CN)C(=O)c1cc2c(cc(cc2)C(=N)N)cc1	7.4	36
n1c(c(nc(c1C1=COC=C1)NCCCc1ccccc1)N)C(=O)NC(=N)N	6.5	46
N(c1cc2ccc(cc2cc1)C(=N)N)C(=O)Nc1ccccc1	6.2	38
S1c2c(c(ccc2)I)C=C1C(=N)N	7.1	34
N(c1cc(cc2c1cc(cc2)C(=NO)N)C(=O)Nc1ccc(cc1)CN)c1ncccn1	7.3	44
O1CC(c2c3c(cc(c2)C(=O)Nc2ccccc2)ccc(c3)C(=N)N)CC1	7.0	45
N(c1c2c(cc(c1)CCc1ccc(cc1)CN1CCCC1)ccc(c2)C(=N)N)c1ncccn1	7.5	53
O(c1ccc2c(c1C1=CN(S(=O)(=O)C)N=C1)cc(cc2)C(=N)N)C	6.2	39
n1c(ccc2cc(ccc21)NC(=O)CCc1ccccc1)N	5.0	30
NC(=N)c1cc2c(cc(cc2)C#Cc2ccc(cc2)CCN)cc1	6.4	37
N(c1cc(ccc1)OC(C)C)C(=O)c1ccc2c(c1)ccc(c2)C(=N)N	7.2	42
NC(=N)c1cc2c(cc(cc2)c2ccc(cc2)N)cc1	5.7	36
NC(=N)c1cc2ccc(cc2cc1)C=Cc1cc(ccc1)CCO	6.4	41
N(c1ccc2c(c1)CCNC2)C(=O)c1cc2c(cc(cc2)C(=N)N)cc1	7.8	46
N(c1cc2c(cc1)OCO2)C(=O)c1ccc2c(c1)ccc(c2)C(=N)N	6.6	45
N(c1c2c(cc(c1)NCCc1ccccc1)ccc(n2)N)c1ncccn1	5.3	37
n1c(ccc2cc(ccc21)N)N	4.0	23
O(c1c2c(ccc1OC)ccc(c2)C(=N)N)c1nccnc1	6.1	37
n1c(ccc2cc(ccc21)NC(=O)c1ccccc1)N	5.0	32
NC(=N)c1cc2ccc(cc2cc1)C=Cc1ccc(cc1)C(CO)O	6.1	41
n1c2c(cccc2ccc1N)OCc1c(cccc1)C#N	4.5	32
N1=C(c2cc(ccc2CC1)C1C(c2cc3c(cc(cc3)C(=N)N)cc2)C1)C(C)C	6.9	38
NC(=N)c1cc2ccc(cc2cc1)C=Cc1cc2c(cc1)CNCC2	6.2	42
n1c(ccc2cccc(c21)Nc1ncccn1)N	5.6	30
O(c1c2c(ccc1OC)ccc(c2)C(=N)N)CCCBr	5.2	33
N(C(=O)c1cccc2c1cc(cc2)C(=N)N)O	5.2	40
n1c(ccc2cc(cc(c21)Nc1ncccn1)O)N	5.4	32
N(c1cc(cc2c1cc(cc2)C(=N)N)C(=O)Nc1ccc(cc1)CN)c1ncccn1	9.2	49
NC(=N)c1cc2c(cc(cc2)C#Cc2ccc(cc2)CN)cc1	6.9	40
n1c(c(nc(c1C(=O)NC(=N)N)N)N)Cl	5.6	32
N1=CNCc2c1cccc2	4.3	20
Brc1c2c(cc(c1)C=CCCc1cccnc1)ccc(c2)C(=N)N	5.5	42
Brc1c2c(cc(c1)C=CC1=CC=C(O1)CN(C)C)ccc(c2)C(=N)N	5.9	38
NC(=N)c1cc2ccc(cc2cc1)C1C(c2ccccc2)C1	5.9	41
N1C(c2cc(ccc2CC1)NC(=O)c1cc2c(cc(cc2)C(=N)N)cc1)C(C)C	7.6	50
n1c(ccc2ccc(cc21)C(=O)NCc1ccccc1)N	5.0	42
Nc1cccc2c1cc(cc2)C(=N)N	6.3	29
n1ccc2c(c1N)cccc2	4.3	20
O1C(C1c1ccccc1)c1ccc2c(c1)ccc(c2)C(=N)N	6.2	44
N(c1ccc2c(c1)CCC2)C(=O)c1ccc2c(c1)ccc(c2)C(=N)N	6.4	43
N(c1cc(cc2ccc(cc12)C(=N)N)C1C(c2ccccc2)C1)c1ncccn1	8.3	47
N(c1cc(cc2c1cc(cc2)C(=N)N)C(=O)Nc1cc2c(cc1)CCN=C2C(C)C)c1ncccn1	8.8	48
N(c1cccc2c1cc(cc2)C(=N)N)C(=O)OC	7.4	41
N1=C(c2cc(ccc2CC1)NC(=O)c1cc2c(cc(cc2)C(=N)N)cc1)C(C)C	7.3	45
N(c1cc2c(cc1)CN(Cc1ccc(cc1)C)CC2)C(=O)c1ccc2c(c1)ccc(c2)C(=N)N	6.9	47
N(c1c2c(ccc1OC)ccc(c2)C(=N)N)c1ccccc1	5.8	37
N(c1cccc2c1cc(cc2)C(=N)N)C(=O)OCc1ccccc1	6.8	40
N1(C(c2cc(ccc2CC1)C1C(c2cc3c(cc(cc3)C(=N)N)cc2)C1)C(C)C)C	7.3	54
NC(=N)c1cc2c(cc(cc2C=CC(CC)C)C(=O)OC)cc1	6.4	44
Oc1c2c(ccc1)cc(cc2)N	4.3	21
n1c(ccc2cc(cc(c21)Nc1ncccn1)OC)N	4.4	31
N(c1ccc2c(c1)CCN(C2)CC=C)C(=O)c1ccc2c(c1)ccc(c2)C(=N)N	7.0	47