St. Jude

 

 

Molecule
ID
SMILES
3D7 IC50 nM
W2 IC50 nM
3D7 30nM
3D7 200nM
W2 30nM
W2 200nM
Molecular_Weight
PMQ1D1_i1 CC1=CC=C(N=CC=C2NCCCN(CC)CC)C2=C1Cl     0.9700 0.9000 0.9200 0.8700 305.8
PMQ1D1_i2 CCN(CC)CCCNC2=CC=NC1=CC(Cl)=C(C)C=C12 8.600 49.50 0.2000 0.1500 0.08000 0.07000 305.8
PMQ1D5 N#CC1=CC=C(N=CC=C2NCCCN(CC)CC)C2=C1     1.010 0.6500 1.000 0.8300 282.4
PMQ1D7 CSC1=CC=C(N=CC=C2NCCCN(CC)CC)C2=C1 270.9 270.0 0.1800 0.1500 0.7300 0.3000 303.5
PMQ1D11 CCN(CC)CCCNC2=CC=NC1=CC=C(N3CCOCC3)C=C12     0.9400 0.3600 1.010 0.8800 342.5
PMQ1C1 ClC1=CC=C(N=CC=C2NCCCN(CC)CC)C2=C1     0.3900 0.1500 0.7300 0.1100 291.8
PMQ1C5 CCN(CC)CCCNC2=CC=NC1=CC=C(OC(F)(F)F)C=C12 81.50 101.7 0.2000 0.1400 0.1300 0.09000 341.4
PMQ1C7 CCN(CC)CCCNC2=CC=NC1=CC(C(F)(F)F)=CC=C12 33.30 44.10 0.1700 0.1400 0.08000 0.1000 325.4
PMQ1D4 CCN(CC)CCCNC2=CC=NC1=CC=C(C#N)C=C12     1.070 0.9500 0.9700 0.9600 282.4
PMQ1C11 CCN(CC)CCCNC2=CC=NC1=C(OC3=CC=CC=C3)C=CC=C12     1.070 0.9300 0.9100 0.9300 349.5
PMQ1C10 CCN(CC)CCCNC2=CC=NC1=CC=C(C(F)(F)F)C=C12 89.50 124.5 0.2000 0.5300 0.2200 0.6900 325.4
PMQ1D6 CC(C)C1=CC=C(N=CC=C2NCCCN(CC)CC)C2=C1 250.4 440.5 0.2100 0.3700 0.8700 0.9500 299.5
PMQ1D8 CSC1=C(N=CC=C2NCCCN(CC)CC)C2=CC=C1     1.080 0.9400 1.020 0.9800 303.5
PMQ1D12 CCN(CC)CCCNC2=CC=NC1=C(N3CCOCC3)C=CC=C12     1.000 0.9800 0.9900 0.9300 342.5
PMQ1C6 FC1=CC=C2C(N=CC=C2NCCCN(CC)CC)=C1     0.5100 0.2300 1.010 0.9400 275.4
PMQ1C12_i1 CCN(CC)CCCNC2=CC=NC1=CC=CC(OC3=CC=CC=C3)=C12     0.5800 0.5400 0.8600 0.8300 349.5
PMQ1C12_i2 CCN(CC)CCCNC2=CC=NC1=CC(OC3=CC=CC=C3)=CC=C12 34.30 71.10 0.1700 0.1400 0.08000 0.09000 349.5
PMQ2A2 CCN(CC)CCCC(C)NC2=CC=NC1=C(C(F)(F)F)C=CC=C12     1.060 1.070 0.9600 1.040 353.4
PMQ2A5 CCN(CC)CCCC(C)NC2=CC=NC1=CC=C(OC(F)(F)F)C=C12 61.50 286.8 0.1800 0.7000 0.3500 0.9800 369.4
PMQ2A6mix FC1=CC=C2C(N=CC=C2NC(C)CCCN(CC)CC)=C1     1.040 1.050 1.030 1.000 303.4
PMQ2B1 CCN(CC)CCCC(C)NC2=CC=NC1=CC(C(F)(F)F)=CC=C12 61.80 309.4 0.9000 0.1600 1.010 0.1100 353.4
PMQ2B4 CCN(CC)CCCC(C)NC2=CC=NC1=CC=C(C(F)(F)F)C=C12 51.10 289.5 0.7700 0.1400 0.9700 0.09000 353.4
PMQ2C2 CCN(CC)CCCC(C)NC2=CC=NC1=CC(OC3=CC=CC=C3)=CC=C12 114.6 266.9 0.9700 0.1400 0.9700 0.1100 377.5
PMQ2C3 CC1=C(Cl)C=C(N=CC=C2NC(C)CCCN(CC)CC)C2=C1 31.50 269.7 0.3900 0.1200 0.9500 0.09000 333.9
PMQ2C6 N#CC1=C(N=CC=C2NC(C)CCCN(CC)CC)C2=CC=C1     0.9900 0.9500 1.040 1.000 310.4
PMQ2G1 ClC1=CC=C(N=CC=C2NCCCN(CC)CC)C2=C1     1.030 0.1600 1.000 0.09000 291.8
PMQ2G2 CCN(CC)CCCNC2=CC=NC1=C(C(F)(F)F)C=CC=C12     1.040 0.9900 0.9600 0.9800 325.4
PMQ2G3 CCN(CC)CCCNC2=CC=NC1=CC=C(SC(F)(F)F)C=C12     1.080 0.1600 0.9800 0.1000 357.4
PMQ2G4 FC1=C(N=CC=C2NCCCN(CC)CC)C2=CC=C1     1.000 1.010 1.000 1.030 275.4
PMQ2G6_i1 CCN(CC)CCCNC2=CC=NC1=CC=CC(C)=C12     1.040 0.2800 1.060 0.9900 271.4
PMQ2G6_i2 CC1=CC=C2C(N=CC=C2NCCCN(CC)CC)=C1     1.060 0.1900 1.030 0.9700 271.4
PMQ2H2 CC1=CC=C(N=CC=C2NCCCN(CC)CC)C2=C1     1.060 0.9500 1.030 1.020 271.4
PMQ2H3 CCN(CC)CCCNC2=CC=NC1=C(Cl)C=CC=C12     1.100 0.9600 1.050 0.8800 291.8
PMQ3A1 CCN(CC)CCCNC2=CC=NC1=CC=C(Cl)C=C12     1.010 0.1500 1.070 0.1100 291.8
PMQ3A3_i2 CCN(CC)CCCNC2=CC=NC1=CC=C(Cl)C(Cl)=C12     0.7300 0.1400 1.000 0.09000 326.3
PMQ3A5 CCN(CC)CCCNC2=CC=NC1=CC(Cl)=C(Cl)C=C12     1.030 0.9100 1.090 1.020 326.3
PMQ3A7 CCN(CC)CCCNC2=CC=NC1=CC=C(C)C=C12     1.040 0.1900 1.060 1.040 271.4
PMQ3A9_i2 CCN(CC)CCCNC2=CC=NC1=CC=CC(C)=C12     1.040 0.1400 1.060 1.070 271.4
PMQ3A11 CCN(CC)CCCNC2=CC=NC1=C(C)C=CC=C12     1.140 1.040 1.040 1.030 271.4
PMQ3B2 CCN(CC)CCCNC2=CC=NC1=CC=C(C(C)C)C=C12     1.110 0.1700 1.070 0.1200 299.5
PMQ3B4 CCN(CC)CCCNC2=CC=NC1=CC=C(OC)C=C12     1.040 0.9900 1.060 1.030 287.4
PMQ3B8 CCN(CCCNC2=CC=NC1=C(C#N)C=CC=C12)CC     1.030 1.000 1.070 1.030 282.4
PMQ3B10 ClC1=CC=C(N=CC=C2NC(C)CCCN(CC)CC)C2=C1     0.9900 0.1500 1.080 0.9700 319.9
PMQ3C3 COC1=CC=C(N=CC=C2NC(C)CCCN(CC)CC)C2=C1     1.000 0.2100 1.020 1.000 315.5
PMQ3C7 CC(CCCN(CC)CC)NC2=CC=NC1=C(C)C=CC=C12     0.9600 1.000 1.080 1.020 299.5
PMQ3C9 CC(CCCN(CC)CC)NC2=CC=NC1=CC=C(C(C)C)C=C12     0.9600 0.1400 1.030 1.030 327.5
PMQ3C11 CC1=CC=C(N=CC=C2NC(C)CCCN(CC)CC)C2=C1     1.080 0.5200 1.110 1.120 299.5
PMQ3D4 COC1=C(OC)C=C(N=CC=C2NC(C)CCCN(CC)CC)C2=C1     1.000 1.070 1.030 1.100 345.5
PMQ3D6_i1 CC(CCCN(CC)CC)NC2=CC=NC1=CC=C(OC)C(OC)=C12     1.060 1.140 1.070 1.120 345.5
PMQ3D6_i2 CC(CCCN(CC)CC)NC2=CC=NC1=CC(OC)=C(OC)C=C12     1.140 1.050 1.110 1.040 345.5
PMQ3D10 CC(CCCN(CC)CC)NC2=CC=NC1=CC=C(N3CCOCC3)C=C12     1.000 0.9500 1.030 0.9800 370.5
PMQ3D12 CC(CCCN(CC)CC)NC2=CC=NC1=C(N3CCOCC3)C=CC=C12     1.010 0.9500 1.070 1.020 370.5
PMQ3A9_i1 CCN(CC)CCCNC2=CC=NC1=CC(C)=CC=C12     0.9200 0.1600 1.180 0.9800 271.4
PMQ3E5 CCN(CC)CCCNC2=CC=NC1=C(OC)C=C(OC)C=C12     1.130 0.9500 1.080 1.030 317.4
PMQ3E7 CCN(CC)CCCNC2=CC=NC1=CC(OC)=C(OC)C=C12     1.080 0.9900 1.140 1.010 317.4
PMVA1 ClC1=CC=C2C(N=CC=C2NCCCN(CCC)CCC)=C1     0.000 0.000 0.000 0.000 319.9
PMVB1 ClC1=CC=C2C(N=CC=C2NCCCN(CCCC)CCC)=C1     0.9300 0.05000 0.000 0.000 333.9
PMVC1 ClC1=CC=C2C(N=CC=C2NCCCN(CC(C)C)CCC)=C1     0.000 0.09000 0.000 0.000 333.9
PMVD1 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CC=C(Br)C=C3)CCC)=C1     0.5400 0.05000 0.000 0.000 446.8
PMVA2 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CC=CC=C3)CCC)=C1     0.9000 0.05000 0.000 0.000 367.9
PMVB2 ClC1=CC=C2C(N=CC=C2NCCCN(CCCC)CC3=CC=CC=C3)=C1     0.7000 0.1900 0.000 0.000 381.9
PMVC2 ClC1=CC=C2C(N=CC=C2NCCCN(CC(C)C)CC3=CC=CC=C3)=C1 45.00 45.00 0.5300 0.1200 0.000 0.000 381.9
PMVD2 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CC=C(Br)C=C3)CC3=CC=CC=C3)=C1     0.8800 0.2900 0.000 0.000 494.9
PMVA3 ClC1=CC=C2C(N=CC=C2NCCCN(CC3CC3)CCC)=C1     0.4600 0.06000 0.000 0.000 331.9
PMVB3 ClC1=CC=C2C(N=CC=C2NCCCN(CCC(C)C)CCC)=C1     0.6800 0.02000 0.000 0.000 347.9
PMVC3 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CC(Br)=CC=C3O)CCC)=C1 45.00 45.00 0.05000 0.05000 0.000 0.000 462.8
PMVD3 ClC1=CC=C2C(N=CC=C2NCCCN(CCOCC3=CC=CC=C3)CCC)=C1     0.7700 0.05000 0.000 0.000 412.0
PMVA4 ClC1=CC=C2C(N=CC=C2NCCCN(CC3CC3)CC3=CC=CC=C3)=C1     0.4300 0.04000 0.000 0.000 379.9
PMVB4 ClC1=CC=C2C(N=CC=C2NCCCN(CCC(C)C)CC3=CC=CC=C3)=C1     0.6400 0.2700 0.000 0.000 396.0
PMVC4 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CC(Br)=CC=C3O)CC3=CC=CC=C3)=C1     0.9300 0.08000 0.000 0.000 510.9
PMVD4 ClC1=CC=C2C(N=CC=C2NCCCN(CCOCC3=CC=CC=C3)CC3=CC=CC=C3)=C1     0.9100 0.2400 0.000 0.000 460.0
PMVA5 ClC1=CC=C2C(N=CC=C2NCCCN(CC3CCCC=C3)CCC)=C1     0.6300 0.05000 0.000 0.000 371.9
PMVB5 ClC1=CC=C2C(N=CC=C2NCCCN(CCC(C3=CC=CC=C3)C)CCC)=C1     0.7500 0.1900 0.000 0.000 410.0
PMVC5 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=COC=C3)CCC)=C1 50.00 70.00 0.1000 0.07000 0.000 0.000 357.9
PMVD5 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CSC=C3)CCC)=C1 50.00 50.00 0.08000 0.06000 0.000 0.000 373.9
PMVA6 ClC1=CC=C2C(N=CC=C2NCCCN(CC3CCCC=C3)CC3=CC=CC=C3)=C1     0.6900 0.2700 0.000 0.000 420.0
PMVB6 ClC1=CC=C2C(N=CC=C2NCCCN(CCC(C3=CC=CC=C3)C)CC3=CC=CC=C3)=C1     0.8200 0.3200 0.000 0.000 458.0
PMVC6 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=COC=C3)CC3=CC=CC=C3)=C1     0.8700 0.2700 0.000 0.000 405.9
PMVD6 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CSC=C3)CC3=CC=CC=C3)=C1     0.9500 0.3400 0.000 0.000 422.0
PMVE1 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CC=CC=C3)CCC)=C1 19.50   0.1600 0.06000 0.000 0.000 367.9
PMVF1 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CN=CN3)CCC)=C1     0.8700 0.06000 0.000 0.000 357.9
PMVG1 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CC=NC=C3)CCC)=C1     0.7900 0.07000 0.000 0.000 368.9
PMVH1 ClC1=CC=C2C(N=CC=C2NCCCN(CC3CCC=CO3)CCC)=C1     0.9400 0.06000 0.000 0.000 373.9
PMVE2 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CC=CC=C3)CC3=CC=CC=C3)=C1     0.6000 0.2400 0.000 0.000 416.0
PMVF2 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CN=CN3)CC3=CC=CC=C3)=C1 50.00 130.0 0.06000 0.05000 0.000 0.000 405.9
PMVG2 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CC=NC=C3)CC3=CC=CC=C3)=C1     0.8100 0.2300 0.000 0.000 416.9
PMVH2 ClC1=CC=C2C(N=CC=C2NCCCN(CC3CCC=CO3)CC3=CC=CC=C3)=C1     0.9300 0.4200 0.000 0.000 422.0
PMVE3 ClC1=CC=C2C(N=CC=C2NCCCN(CC)CCC)=C1     0.2000 0.06000 0.000 0.000 305.8
PMVF3 ClC1=CC=C2C(N=CC=C2NCCCN(CCCSC)CCC)=C1     0.5900 0.05000 0.000 0.000 366.0
PMVG3 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=NC=CS3)CCC)=C1     0.9300 0.2000 0.000 0.000 374.9
PMVH3 ClC1=CC=C2C(N=CC=C2NCCCN(CC(C)(C)C)CCC)=C1     0.4000 0.04000 0.000 0.000 347.9
PMVE4 ClC1=CC=C2C(N=CC=C2NCCCN(CC)CC3=CC=CC=C3)=C1     0.7700 0.05000 0.000 0.000 353.9
PMVF4 ClC1=CC=C2C(N=CC=C2NCCCN(CCCSC)CC3=CC=CC=C3)=C1     0.7400 0.04000 0.000 0.000 414.0
PMVG4 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=NC=CS3)CC3=CC=CC=C3)=C1     0.9800 0.8600 0.000 0.000 423.0
PMVH4 ClC1=CC=C2C(N=CC=C2NCCCN(CC(C)(C)C)CC3=CC=CC=C3)=C1     0.6800 0.1700 0.000 0.000 396.0
PMVE5 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CC(O)=CC(O)=C3)CCC)=C1     0.9500 0.5200 0.000 0.000 399.9
PMVF5 ClC1=CC=C2C(N=CC=C2NCCCN(CCC(C)(C)C)CCC)=C1     0.6300 0.05000 0.000 0.000 362.0
PMVG5 ClC1=CC=C2C(N=CC=C2NCCCN(CCC3=CC=CC=C3)CCC)=C1     0.9900 0.2900 0.000 0.000 381.9
PMVH5 ClC1=CC=C2C(N=CC=C2NCCCN(CC3CC4C=CC3C4)CCC)=C1     0.3500 0.06000 0.000 0.000 384.0
PMVE6 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CC(O)=CC(O)=C3)CC3=CC=CC=C3)=C1     1.000 0.1600 0.000 0.000 448.0
PMVF6 ClC1=CC=C2C(N=CC=C2NCCCN(CCC(C)(C)C)CC3=CC=CC=C3)=C1     0.6900 0.2600 0.000 0.000 410.0
PMVG6 ClC1=CC=C2C(N=CC=C2NCCCN(CCC3=CC=CC=C3)CC3=CC=CC=C3)=C1     1.170 0.9400 0.000 0.000 430.0
PMVIH6 ClC1=CC=C2C(N=CC=C2NCCCN(CC3CC4C=CC3C4)CC3=CC=CC=C3)=C1     0.8200 0.2400 0.000 0.000 432.0
PMVIIA1 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CC=CC=C3OC)CCC)=C1     0.9000 0.8700 0.9200 0.9900 397.9
PMVIIA3 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CC=CO3)CCC)=C1     1.000 0.9600 0.9900 1.040 357.9
PMVIIA5 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CC(Br)=CC=C3O)CCC)=C1     1.000 0.9600 0.9900 1.010 462.8
PMVIIA7 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CC=CC=C3O)CCC)=C1     0.9700 0.9700 1.010 0.9900 383.9
PMVIIA9 ClC1=CC=C2C(N=CC=C2NCCCNCCC)=C1     0.1400 0.1700 0.2800 0.1700 277.8
PMVIIA11 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CSC=C3)CCC)=C1     1.000 0.1400 0.2000 0.1500 373.9
PMVIIB2 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CC=CN=C3)CCC)=C1     1.000 0.9500 1.010 1.030 368.9
PMVIIB4 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CC=CN3)CCC)=C1     0.1200 0.1600 0.2000 0.1500 356.9
PMVIIB6 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CC=CS3)CCC)=C1     1.030 0.9300 1.020 1.020 373.9
PMVIIB8 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CN=CN3)CCC)=C1 43.00 489.0 1.000 0.9900 1.030 1.060 357.9
PMVIIB10 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=C(C)C=CS3)CCC)=C1     0.9700 1.010 0.8600 0.9000 388.0
PMVIIB12 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CC=CC(O)=C3O)CCC)=C1     0.1300 0.1600 0.1700 0.09000 399.9
PMVIIC1 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CC=CC=N3)CCC)=C1 63.30 65.60 0.1500 0.1500 0.1600 0.08000 368.9
PMVIIC3 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=COC=C3)CCC)=C1     0.1400 0.1500 0.1400 0.1000 357.9
PMVIIC5 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CNC=N3)CCC)=C1     0.08000 0.07000 0.8600 0.2400 357.9
PMVIIC7 ClC1=CC=C2C(N=CC=C2NCCCN(CCC)CC3=CC=CC(OC)=C3O)=C1 5.000 9.300 0.07000 0.06000 0.1400 0.1100 413.9
PMVIIC9 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=C(C)N=CN3)CCC)=C1     0.1300 0.1300 0.8700 0.1000 371.9
PMVIIC11 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CC(Br)=CC=C3OC)CCC)=C1     0.1800 0.1000 0.1000 0.08000 476.8
PMVIID2 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CC(F)=CC=C3OC)CCC)=C1 5.000 12.00 0.1600 0.1700 0.1300 0.1000 415.9
PMVIID4 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CC(Cl)=CC(Cl)=C3O)CCC)=C1     1.040 0.9900 0.9800 0.9500 452.8
PMVIID6 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=C4C(OCO4)=CC=C3)CCC)=C1 2.000 3.000 0.1200 0.1300 0.1400 0.09000 411.9
PMVIID8 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CC(O)=CC=C3O)CCC)=C1     0.08000 0.07000 0.1100 0.08000 399.9
PMVIID10 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CC=C(Cl)O3)CCC)=C1 7.400 10.90 0.08000 0.04000 0.07000 0.08000 392.3
PMVIID12 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=C(OC)C=CC=C3F)CCC)=C1 8.100 80.00 0.06000 0.06000 0.08000 0.07000 415.9
PMVIIE1 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CC(Br)=CS3)CCC)=C1     0.06000 0.07000 0.1200 0.07000 452.8
PMVIIE3 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CC=C(Br)O3)CCC)=C1     0.09000 0.05000 0.07000 0.08000 436.8
PMVIIE5 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CC=C(Cl)S3)CCC)=C1     0.05000 0.05000 0.09000 0.08000 408.4
PMVIIE7 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CC=C(C)O3)CCC)=C1 13.20 33.90 0.08000 0.06000 0.1000 0.09000 371.9
PMVIIE9 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CC(OC)=CC=C3O)CCC)=C1 1.000 3.900 0.07000 0.06000 0.1100 0.1100 413.9
PMVIIE11 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=NC=CS3)CCC)=C1     0.1500 0.1200 0.2500 0.1000 374.9
PMVIIF2 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CC=CC=C3OC(F)(F)F)CCC)=C1 70.70 100.0 0.09000 0.05000 0.1200 0.06000 451.9
PMVIIF4 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CC=C(N(CC)CC)C=C3O)CCC)=C1     0.05000 0.07000 0.1300 0.1000 455.0
PMVIIF6 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CC=C(C)S3)CCC)=C1 42.00 70.00 0.06000 0.05000 0.09000 0.06000 388.0
PMVIIF8 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CC(OC(F)(F)F)=CC=C3O)CCC)=C1 6.000 8.000 0.05000 0.08000 0.1200 0.09000 467.9
PMVIIF10 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CC=CC(F)=C3O)CCC)=C1     0.05000 0.05000 0.09000 0.1000 401.9
PMVIIF12 ClC1=CC=C2C(N=CC=C2NCCCN(CC3=CC=C(CO)O3)CCC)=C1     0.07000 0.06000 0.08000 0.08000 387.9
PMVIIIA1 ClC1=CC=C2C(N=CC=C2NCCCCN(CC3=CC=CC=C3OC)CCC)=C1     0.2300 0.1400 0.1400 0.06000 412.0
PMVIIIA3 ClC1=CC=C2C(N=CC=C2NCCCCN(CC3=CC=CO3)CCC)=C1     0.1200 0.1000 0.07000 0.05000 371.9
PMVIIIA5 ClC1=CC=C2C(N=CC=C2NCCCCN(CC3=CC(Br)=CC=C3O)CCC)=C1     0.2900 0.5000 0.2200 0.1800 476.8
PMVIIIA7 ClC1=CC=C2C(N=CC=C2NCCCCN(CC3=CC=CC=C3O)CCC)=C1     0.1300 0.1400 0.07000 0.08000 397.9
PMVIIIA9 ClC1=CC=C2C(N=CC=C2NCCCCN(CCC)CCCSC)=C1 7.500 43.20 0.1100 0.1000 0.06000 0.07000 380.0
PMVIIIA11 ClC1=CC=C2C(N=CC=C2NCCCCN(CC3=CSC=C3)CCC)=C1 8.600 33.30 0.09000 0.1000 0.06000 0.05000 388.0
PMVIIIB2 ClC1=CC=C2C(N=CC=C2NCCCCN(CC3=CC=CN=C3)CCC)=C1 12.30 147.0 0.09000 0.1000 0.06000 0.05000 382.9
PMVIIIB4 ClC1=CC=C2C(N=CC=C2NCCCCN(CC3=CC=CN3)CCC)=C1     0.1000 0.09000 0.06000 0.7900 370.9
PMVIIIB6 ClC1=CC=C2C(N=CC=C2NCCCCN(CC3=CC=CS3)CCC)=C1     0.09000 0.1000 0.02000 0.03000 388.0
PMVIIIB8 ClC1=CC=C2C(N=CC=C2NCCCCN(CC3=CN=CN3)CCC)=C1     0.1000 0.1200 0.5300 1.000 371.9
PMVIIIB10 ClC1=CC=C2C(N=CC=C2NCCCCN(CC3=C(C)C=CS3)CCC)=C1     0.1700 0.7000 0.1500 0.9500 402.0
PMVIIIB12 ClC1=CC=C2C(N=CC=C2NCCCCN(CC3=CC=CC(O)=C3O)CCC)=C1     0.1100 0.9600 0.1200 0.9500 413.9
PMVIIIC1 ClC1=CC=C2C(N=CC=C2NCCCCN(CC3=CC=CC=N3)CCC)=C1     0.1000 0.1400 0.06000 0.1000 382.9
PMVIIIC3 ClC1=CC=C2C(N=CC=C2NCCCCN(CC3=COC=C3)CCC)=C1     0.1000 0.1100 0.07000 0.05000 371.9
PMVIIIC5 ClC1=CC=C2C(N=CC=C2NCCCCN(CC3=CNC=N3)CCC)=C1     0.7200 0.9600 0.9900 0.9500 371.9
PMVIIIC7 ClC1=CC=C2C(N=CC=C2NCCCCN(CCC)CC3=CC=CC(OC)=C3O)=C1 1.500 4.300 0.1800 0.1400 0.1500 0.07000 428.0
PMVIIIC9 ClC1=CC=C2C(N=CC=C2NCCCCN(CC3=C(C)N=CN3)CCC)=C1     0.1000 0.1100 1.040 0.9800 385.9
PMVIIIC11 ClC1=CC=C2C(N=CC=C2NCCCCN(CC3=CC(Br)=CC=C3OC)CCC)=C1     0.1400 0.1700 0.2000 0.1500 490.9
PMVIIID2 ClC1=CC=C2C(N=CC=C2NCCCCN(CC3=CC(F)=CC=C3OC)CCC)=C1     0.1000 0.1100 0.09000 0.05000 430.0
PMVIIID4 ClC1=CC=C2C(N=CC=C2NCCCCN(CC3=CC(Cl)=CC(Cl)=C3O)CCC)=C1     0.1800 0.2000 0.3200 0.3200 466.8
PMVIIID6 ClC1=CC=C2C(N=CC=C2NCCCCN(CC3=C4C(OCO4)=CC=C3)CCC)=C1 4.300 21.60 0.2000 0.1400 0.1600 0.06000 426.0
PMVIIID8 ClC1=CC=C2C(N=CC=C2NCCCCN(CC3=CC(O)=CC=C3O)CCC)=C1     0.1200 0.1000 0.09000 0.06000 413.9
PMVIIID10 ClC1=CC=C2C(N=CC=C2NCCCCN(CC3=CC=C(Cl)O3)CCC)=C1     0.1000 0.1200 0.06000 0.05000 406.3
PMVIIID12 ClC1=CC=C2C(N=CC=C2NCCCCN(CC3=C(OC)C=CC=C3F)CCC)=C1 11.30 10.80 0.1000 0.1100 0.05000 0.04000 430.0
PMVIIIE1 ClC1=CC=C2C(N=CC=C2NCCCCN(CC3=CC(Br)=CS3)CCC)=C1     0.1200 0.1000 0.1600 0.1100 466.9
PMVIIIE3 ClC1=CC=C2C(N=CC=C2NCCCCN(CC3=CC=C(Br)O3)CCC)=C1     0.1200 0.1000 0.07000 0.07000 450.8
PMVIIIE5 ClC1=CC=C2C(N=CC=C2NCCCCN(CC3=CC=C(Cl)S3)CCC)=C1     0.09000 0.1000 0.09000 0.07000 422.4
PMVIIIE7 ClC1=CC=C2C(N=CC=C2NCCCCN(CC3=CC=C(C)O3)CCC)=C1 6.200 30.70 0.09000 0.1000 0.05000 0.05000 385.9
PMVIIIE9 ClC1=CC=C2C(N=CC=C2NCCCCN(CC3=CC(OC)=CC=C3O)CCC)=C1 6.900 26.90 0.1500 0.1500 0.07000 0.08000 428.0
PMVIIIE11 ClC1=CC=C2C(N=CC=C2NCCCCN(CC3=NC=CS3)CCC)=C1     0.1000 0.1000 0.06000 0.05000 389.0
PMVIIIF2 ClC1=CC=C2C(N=CC=C2NCCCCN(CC3=CC=CC=C3OC(F)(F)F)CCC)=C1     0.2200 0.2100 0.2600 0.1600 465.9
PMVIIIF4 ClC1=CC=C2C(N=CC=C2NCCCCN(CC3=CC=C(N(CC)CC)C=C3O)CCC)=C1     0.1100 0.1000 0.08000 0.6400 469.1
PMVIIIF6 ClC1=CC=C2C(N=CC=C2NCCCCN(CC3=CC=C(C)S3)CCC)=C1     0.09000 0.09000 0.07000 0.06000 402.0
PMVIIIF8 ClC1=CC=C2C(N=CC=C2NCCCCN(CC3=CC(OC(F)(F)F)=CC=C3O)CCC)=C1     0.2900 0.4600 0.1600 0.1500 481.9
PMVIIIF10 ClC1=CC=C2C(N=CC=C2NCCCCN(CC3=CC=CC(F)=C3O)CCC)=C1     0.1500 0.1400 0.07000 0.08000 415.9
PMVIIIF12 ClC1=CC=C2C(N=CC=C2NCCCCN(CC3=CC=C(CO)O3)CCC)=C1     0.1000 0.1000 0.07000 0.2100 401.9
PMVIIIG1 ClC1=CC=C2C(N=CC=C2NCCCCN(CCC)CC3=CC(Br)=CC=C3O)=C1     0.1700 0.1600 0.1600 0.1300 476.8
PMVIIIG3 ClC1=CC=C2C(N=CC=C2NCCCCN(CCC)CC4=C[N]C3=CC=CC=C34)=C1     0.1900 0.1400 0.07000 0.1500 420.0
PMVIIIG5 ClC1=CC=C2C(N=CC=C2NCCCCN(CCC)CCC)=C1     0.1100 0.1000 0.06000 0.05000 333.9
PMVIIIG7 ClC1=CC=C2C(N=CC=C2NCCCCN(CCC)CC3=CC=CC=C3)=C1     0.08000 0.1000 0.06000 0.04000 381.9
PMVIIIG9 ClC1=CC=C2C(N=CC=C2NCCCCN(CCC)CCCC)=C1     0.1900 0.1300 0.1600 0.09000 347.9
PMVIIIG11 ClC1=CC=C2C(N=CC=C2NCCCCN(CCC)CC(C)C)=C1     0.1100 0.1000 0.07000 0.05000 347.9
PMVIIIH2 ClC1=CC=C2C(N=CC=C2NCCCCN(CCC)CC3=CN=CN3)=C1     0.1100 0.8000 0.9500 0.9200 371.9
PMVIIIH4 ClC1=CC=C2C(N=CC=C2NCCCCN(CCC)CC3CCC=CC3)=C1     0.1000 0.1200 0.1400 0.06000 386.0
PMVIIIH6 ClC1=CC=C2C(N=CC=C2NCCCCN(CCC)CC3=CC=NC=C3)=C1     0.09000 0.09000 0.07000 0.05000 382.9
PMVIIIH8 ClC1=CC=C2C(N=CC=C2NCCCCN(CCC)CC3CCC=CO3)=C1     0.09000 0.09000 0.06000 0.05000 387.9
PMVIIIH10 ClC1=CC=C2C(N=CC=C2NCCCCN(CCC)CCC(C)C3=CC=CC=C3)=C1     0.1300 0.1400 0.07000 0.05000 424.0
PMVIIIH12 ClC1=CC=C2C(N=CC=C2NCCCCN(CC3C4C=CC(C4)C3)CCC)=C1     0.1000 0.1100 0.06000 0.05000 398.0
PMIX03A1 ClC1=CC=C2C(N=CC=C2NC4CN(CC4)CC3=CC=CC=C3OC)=C1     0.8800 0.1100 0.8400 0.08000 367.9
PMIX03A3 ClC1=CC=C2C(N=CC=C2NC4CN(CC4)CC3=CC=CO3)=C1     0.1500 0.1300 0.7900 0.4100 327.8
PMIX03A5 ClC1=CC=C2C(N=CC=C2NC4CN(CC4)CC3=CC(Br)=CC=C3O)=C1     0.8800 0.2900 0.8400 0.3200 432.7
PMIX03A7 ClC1=CC=C2C(N=CC=C2NC4CN(CC4)CC3=CC=CC=C3O)=C1     0.1000 0.1100 0.07000 0.08000 353.8
PMIX03A9 ClC1=CC=C2C(N=CC=C2NC3CN(CCCSC)CC3)=C1     0.8500 0.3600 0.9100 0.7700 335.9
PMIX03B2 ClC1=CC=C2C(N=CC=C2NC3CN(CC4=CC=CN=C4)CC3)=C1     0.9600 0.7800 0.9200 0.9000 338.8
PMIX03B4 ClC1=CC=C2C(N=CC=C2NC3CN(CC4=CC=C[N]4)CC3)=C1     0.1500 0.1300 0.9400 0.6200 325.8
PMIX03B6 ClC1=CC=C2C(N=CC=C2NC4CN(CC4)CC3=CC=CS3)=C1     0.9300 0.1100 0.9000 0.1000 343.9
PMIX03B8 ClC1=CC=C2C(N=CC=C2NC3CN(CC5=C[N]C4=CC=CC=C45)CC3)=C1     0.1900 0.1500 0.9700 0.9600 375.9
PMIX03C1 ClC1=CC=C2C(N=CC=C2NC4CCN(C4)CC3=CC=CC=N3)=C1     1.050 0.9200 0.9000 0.9000 338.8
PMIX03C7 ClC1=CC=C2C(N=CC=C2NC4CN(CC4)CC3=CC=C(O)C(OC)=C3)=C1     0.1200 0.1300 0.8600 0.5900 383.9
PMIX03C11 ClC1=CC=C2C(N=CC=C2NC4CN(CC4)CC3=CC(Br)=CC=C3OC)=C1     0.8500 0.3600 0.9000 0.4700 446.8
PMIX03D2 ClC1=CC=C2C(N=CC=C2NC4CN(CC4)CC3=CC(F)=CC=C3OC)=C1     0.8700 0.1200 0.9600 0.3000 385.9
PMIX03D4 ClC1=CC=C2C(N=CC=C2NC4CN(CC4)CC3=CC(Cl)=CC(Cl)=C3O)=C1     0.8300 0.1100 0.9300 0.1500 422.7
PMIX03D8 ClC1=CC=C2C(N=CC=C2NC4CN(CC4)CC3=CC(O)=CC=C3O)=C1     0.9600 0.09000 0.8600 0.2000 369.8
PMIX03D10 ClC1=CC=C2C(N=CC=C2NC4CN(CC4)CC3=CC=C(Cl)O3)=C1     0.9700 0.1700 0.8900 0.2200 362.3
PMIX03D12 ClC1=CC=C2C(N=CC=C2NC4CN(CC4)CC3=C(OC)C=CC=C3F)=C1     0.9500 0.1200 0.9100 0.3500 385.9
PMIX03E1 ClC1=CC=C2C(N=CC=C2NC4CN(CC4)CC3=CC(Br)=CS3)=C1     0.8900 0.1200 0.9200 0.1100 422.8
PMIX03E3 ClC1=CC=C2C(N=CC=C2NC4CN(CC4)CC3=CC=C(Br)O3)=C1     0.9200 0.2400 0.9700