CXSMILES,HLM,KSOL,LogD,MDR1-MDCKII,MLM,Molecule Name,Set
COC1=CC=CC(Cl)=C1NC(=O)N1CCC[C@H](C(N)=O)C1 |a:16|,,,0.3,2.0,,ASAP-0032437,Train
O=C(NCC(F)F)[C@H](NC1=CC2=C(C=C1Br)CNC2)C1=CC(Cl)=CC(C2CC2)=C1 |&1:7|,,333.0,2.9,0.2,,ASAP-0031915,Train
O=C(NCC(F)F)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Br)=CC2=C1NC=N2 |&1:7|,,,0.4,0.5,,ASAP-0031884,Train
NC(=O)[C@H]1CCCN(C(=O)CC2=CC=CC3=C2C=CO3)C1 |&1:3|,,376.0,1.0,8.5,,ASAP-0031848,Train
CC1=CC(CC(=O)N2CCC[C@H](C(N)=O)C2)=CC=N1 |&1:11|,,375.0,-0.3,0.9,,ASAP-0031813,Train
O=C(NCC(F)F)[C@H](NC1=CN=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1 |&1:7|,,362.0,1.5,0.8,,ASAP-0031747,Train
COC1=CC(Cl)=CC([C@H](NC2=CC=C3CNCC3=C2)C(=O)NCC(F)F)=C1 |&1:8|,,,0.5,0.7,,ASAP-0031580,Train
CC1=CC([C@H](NC2=CC=C3CNCC3=C2)C(=O)NCC(F)F)=CC(C(F)(F)F)=C1 |&1:4|,,,1.0,0.7,,ASAP-0031651,Train
O=C(NCC(F)F)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1OC=C2 |&1:7|,,187.0,0.6,2.1,,ASAP-0031402,Train
CC(C)NC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1N=C(C1=CC=CC=C1)N2 |o1:6|,,134.0,2.8,0.2,11.0,ASAP-0031455,Train
CN(C1=CC=C2CNCC2=C1)[C@H](C(=O)NCC(F)F)C1=CC(Cl)=CC(C2CC2)=C1 |&1:11|,17.1,172.0,1.6,2.1,10.6,ASAP-0031351,Train
COCC1=CC(Cl)=CC([C@H](NC2=CC=C3CNCC3=C2)C(=O)NCC(F)F)=C1 |&1:9|,,192.0,0.2,1.7,,ASAP-0031379,Train
COC1=CC(C#N)=CC([C@H](NC2=CC=C3CNCC3=C2)C(=O)NCC(F)F)=C1 |&1:9|,,381.0,-0.4,0.5,,ASAP-0031332,Train
O=C(NCC(F)F)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1CCC2 |&1:7|,,,1.2,0.9,,ASAP-0031390,Train
N#CC1=CC=CC(C2=NC3=C(C(=O)NC4=CC=C5CNCC5=C4)C=C(F)C=C3N2)=C1,,3.0,2.0,0.0,22.0,ASAP-0031247,Train
O=C(NC1=CC=C2CNCC2=C1)C1=CC(F)=CC2=C1N=C(C1=CC=C(F)C=C1)N2,,6.0,2.9,0.1,36.8,ASAP-0031237,Train
O=C(NC1=CC2=C(CNC2)C(C2=CNC(=O)C(F)=C2)=C1)C1=CC(F)=CC2=C1C=NN2,,66.0,0.4,0.651,243.0,ASAP-0031274,Train
N#CC1=CC2=C(C=C1NC(=O)C1=CC(F)=CC3=C1C=NN3)CNC2,16.7,193.0,0.6,3.9,288.0,ASAP-0031265,Train
O=C(NC1=CC2=C(CNC2)C(C2=CCOCC2)=C1)C1=CC(F)=CC2=C1C=NN2,,157.0,0.9,1.1,152.0,ASAP-0031147,Train
CO[C@H]1C[C@H](N2N=CC3=C(C(=O)NC4=CC=C5CNCC5=C4)C=C(Cl)C=C32)C1,,340.0,1.5,1.6,,ASAP-0031157,Train
O=C(NC1=CC2=C(CNC2)C(C2=CCS(=O)(=O)CC2)=C1)C1=CC(F)=CC2=C1C=NN2,,141.0,-0.1,1.3,96.9,ASAP-0031155,Train
COC1=CC(C2=CC(NC(=O)C3=CC(F)=CC4=C3C=NN4)=CC3=C2CNC3)=CC=N1,,180.0,2.0,0.788,260.0,ASAP-0031141,Train
O=C(NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1C=NN2C1CCC1,,172.0,2.0,1.0,13.4,ASAP-0031137,Train
CC(C)N1C=C2C(C(=O)NC3=CC=C4CNCC4=C3)=CC(Cl)=CC2=N1,,181.0,1.6,3.4,,ASAP-0031203,Train
CCCCNC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1 |&1:7|,,379.0,2.3,0.7,,ASAP-0031031,Train
O=C(NC1=CC=C2CNCC2=C1)C1=CC(F)=CC(C2=CNN=C2)=C1,36.3,184.0,0.7,1.62,553.0,ASAP-0031004,Train
O=C(NC1=CC2=C(C=C1C1CC1)CNC2)C1=CC(F)=CC2=C1C=NN2,,189.0,0.7,3.41,86.8,ASAP-0031019,Train
CNC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1N=C(C1=CC=CC=C1)N2 |&1:4|,,178.0,1.8,1.02,,ASAP-0031092,Train
O=C(NCCCF)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1 |&1:7|,,394.0,1.2,0.7,,ASAP-0031104,Train
O=C(NCC(F)F)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1 |o1:7|,,326.0,1.3,1.3,,ASAP-0030775,Train
COCCNC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1 |o1:7|,19.7,320.0,1.0,1.4,11.7,ASAP-0030761,Train
O=C(NCC(F)F)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1 |o1:7|,,139.0,1.4,1.9,,ASAP-0030776,Train
O=C(NC1=CC(Br)=C2CNCC2=C1)C1=CC(F)=CC2=C1C=NN2,13.6,4.0,1.8,3.4,145.0,ASAP-0030792,Train
CC(C)NC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1N=C(C1=CC=CC=C1)N2 |&1:6|,23.2,154.0,2.9,0.432,,ASAP-0030826,Train
O=C1CC2=C(C=C(F)C=C2C(=O)NC2=CC=C3CNCC3=C2)N1,,368.0,-0.2,2.9,,ASAP-0030065,Train
C=CC[C@H]1NCC2=CC(NC(=O)C3=CC(F)=CC4=C3C=NN4)=CC=C21 |&1:3|,,356.0,1.7,3.86,,ASAP-0030071,Train
O=C(NC1=CC=C2CNCC2=C1)C1=CC(F)=CC2=C1CCC2,,187.0,1.2,10.7,37.4,ASAP-0030106,Train
CN1C=C2C(C(=O)NC3=CC=C4CNCC4=C3)=CC(F)=CC2=N1,,309.0,0.2,3.4,18.2,ASAP-0030104,Train
O=C(NC1=CC2=C(C=C1Br)CNC2)C1=CC(F)=CC2=C1C=NN2,11.4,47.0,1.1,7.65,299.0,ASAP-0030085,Train
O=C(NC1=CC=C2CNCC2=C1)C1=CC=CC2=C1C=C(C(F)(F)F)N2,14.1,372.0,1.5,4.1,12.7,ASAP-0030028,Train
O=C1CC2=CC(C(=O)NC3=CC=C4CNCC4=C3)=CC=C2N1,,136.0,,0.873,,ASAP-0029950,Train
CN1C(=O)NC2=C(C(=O)NC3=CC=C4CNCC4=C3)C=C(Br)C=C21,,161.0,0.5,0.805,12.5,ASAP-0029933,Train
O=C(NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1NN=C2,,184.0,1.2,4.63,54.0,ASAP-0029911,Train
CC1=C(C(=O)NC2=CC(C3=CC=CN=C3)=CC=N2)C=C(C2CC2)N1C,,176.0,,13.5,388.0,ASAP-0029790,Train
N#CCCNC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1 |&1:7|,,374.0,0.6,0.5,,ASAP-0029645,Train
CNC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1 |&1:4|,,358.0,0.9,1.5,,ASAP-0029621,Train
O=C(NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=CC=NC=C12,,181.0,0.6,3.42,24.5,ASAP-0029711,Train
CC1=C(C(=O)NC2=CC([C@H]3CCOC3)=CC=N2)C=C(C2CC2)N1C |&1:9|,57.7,,3.0,27.2,,ASAP-0029521,Train
O=C(NCC(F)F)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1 |&1:7|,,367.0,1.6,1.55,,ASAP-0029491,Train
O=C(NC1=CC=C2CNCC2=C1)C1=CC(F)=CC2=C1C=NN2,,,,1.59,180.0,ASAP-0029497,Train
"COC1=CC=CC=C1[C@@H]1C[C@H](C)CCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:8,10|",,218.0,,18.7,,ASAP-0029303,Train
"O=C(CC1=CN=CC2=CC=CC=C12)N1[C@H]2CC[C@H]1C1=NC=CC=C12 |&1:14,&2:17|",,377.0,,19.3,,ASAP-0029289,Train
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@@H](OC2=CC=C(F)C=C2)C1 |a:16|,,324.0,,21.7,,ASAP-0029293,Train
"C[C@H](F)[C@H]1CCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:1,&2:3|",,383.0,,24.6,,ASAP-0029276,Train
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](C2=CC=CC(F)=C2)C1 |&1:16|,,360.0,,22.3,,ASAP-0029337,Train
CO[C@]1(C(F)(F)F)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |&1:2|,,380.0,,25.4,,ASAP-0029313,Train
CC(C)C1=NC([C@H]2CCCN(C(=O)CC3=CN=CC4=CC=CC=C34)C2)=NO1 |&1:6|,,380.0,,22.7,,ASAP-0029315,Train
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC(N2C(=O)NC3=CC=CC=C32)CC1,,371.0,,4.78,,ASAP-0029319,Train
N#CC1(C2=CC=CC=C2)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,,14.0,,25.4,,ASAP-0029333,Train
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@]2(C=CC3=CC=CC=C3O2)C1 |&1:17|,,266.0,,14.8,,ASAP-0029324,Train
CN1C=C([C@H]2CCCN2C(=O)CC2=CN=CC3=CC=CC=C23)C(C(F)F)=N1 |&1:4|,,386.0,,16.1,,ASAP-0029300,Train
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@]2(CC=CCO2)C1 |&1:16|,,382.0,,19.2,,ASAP-0029271,Train
CNS(=O)(=O)[C@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |&1:5|,,380.0,,3.87,,ASAP-0029282,Train
"O=C1C[C@H]2CCN(C(=O)CC3=CN=CC4=CC=CC=C34)C[C@H]2N1 |&1:3,21|",,377.0,,0.844,,ASAP-0029335,Train
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC(C[C@H]2CCCOC2)CC1 |&1:18|,,380.0,,21.2,,ASAP-0029356,Train
"CC[C@H]1C[C@@H](C(F)(F)F)CCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:2,4|",,219.0,,20.0,,ASAP-0029363,Train
"O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H]2CCC(F)(F)C[C@H]2C1 |&1:16,&2:23|",,374.0,,24.5,,ASAP-0029343,Train
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@]2(CCCC3=CC=CC=C32)C1 |&1:16|,,314.0,,15.0,,ASAP-0029346,Train
CNC(=O)CC1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,,381.0,,2.22,,ASAP-0029348,Train
O=C(NC1=CC=C2CNCC2=C1)C1=CC(Br)=CC2=C1N=C(C1=CC=CC=C1)N2,12.8,,3.6,0.0942,43.8,ASAP-0029352,Train
"C[C@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)[C@@H](C2CCOCC2)C1 |&1:1,18|",,377.0,,20.0,,ASAP-0029353,Train
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H](C2=NN=C3C=CC=CN23)C1 |&1:17|,,393.0,,1.42,,ASAP-0029339,Train
CN1N=CC=C1[C@H]1CCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:6|,,379.0,,13.1,,ASAP-0029358,Train
"O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H]2OCC[C@H]2C1 |&1:16,20|",,386.0,,20.6,,ASAP-0029378,Train
C[C@]1(C2=CC=CC=C2)CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |&1:1|,,350.0,,15.7,,ASAP-0029342,Train
"O=C1N[C@H]2CCN(C(=O)CC3=CN=CC4=CC=CC=C34)[C@H]1C2 |&1:3,&2:20|",,389.0,,1.4,,ASAP-0029380,Train
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](OC2=CC=C(F)C(F)=C2)C1 |&1:16|,,355.0,,16.4,,ASAP-0029364,Train
CNC(=O)[C@H]1CC12CCN(C(=O)CC1=CN=CC3=CC=CC=C13)CC2 |&1:4|,,366.0,,1.98,,ASAP-0029366,Train
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H]1C=CC1=CC=CS1 |&1:17|,,361.0,,15.1,,ASAP-0029365,Train
O=C1CC2=C(C=CC=C2C(=O)NC2=CC=C3CNCC3=C2)N1,,152.0,0.3,0.924,,ASAP-0029208,Train
CC(C)NC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1C=NN2 |&1:6|,,311.0,0.5,0.963,,ASAP-0029000,Train
O=C(NC1=CC=C2CNCC2=C1)C1=CC(Br)=CC2=C1C=CN2,,,,3.85,34.3,ASAP-0029002,Train
O=C(NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1CCC2,,335.0,1.8,2.57,,ASAP-0029051,Train
CN1N=CC2=C(C(=O)NC3=CC=C4CNCC4=C3)C=C(Br)C=C21,,392.0,1.0,4.66,,ASAP-0029092,Train
CNC(=O)[C@H](NC1=CC(CN)=CC(C(=O)O)=C1)C1=CC(Cl)=CC(C2CC2)=C1 |&1:4|,,335.0,0.0,0.94,,ASAP-0028981,Train
OCC#C[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1C=NN2 |&1:4|,,135.0,0.5,0.592,,ASAP-0028990,Train
N#C[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1C=NN2 |&1:2|,10.3,297.0,0.9,1.1,,ASAP-0028904,Train
CNC(=O)[C@H](NC1=CC(CN)=CC(C2=NNN=N2)=C1)C1=CC(Cl)=CC(C2CC2)=C1 |&1:4|,,352.0,1.5,0.302,,ASAP-0028903,Train
"O=C(NC1=CC(Cl)=CC([C@H]2CN(CC3=CC=CC=C3)C[C@@H]2C2=CC=CC(C3=NNN=N3)=C2)=C1)OCC1=CC=CC=C1 |&1:9,20|",46.3,,4.1,0.2,,ASAP-0027928,Train
ClC1=CC=C2NC=C(CC3=CC=C(C4=NNN=N4)C=C3)C2=C1,,,2.1,8.4,,ASAP-0027972,Train
O=C(NC1=CC(Cl)=CC([C@H](NC2=CC=CC(C3=NNN=N3)=C2)C(=O)NCC2=CC=CC=C2)=C1)OCC1=CC=CC=C1 |&1:9|,,,3.7,0.6,,ASAP-0027989,Train
C=CC[C@H](NC1=CC=C(C2=NNN=N2)C=C1)C1=CC(Cl)=CC(NC(=O)OCC2=CC=CC=C2)=C1 |&1:3|,10.1,,3.9,2.6,,ASAP-0027983,Train
CNC(=O)[C@H](NC1=CC=C(C2=NN=NN2)C=C1)C1=CC(Cl)=CC(C2CC2)=C1 |&1:4|,,,1.1,1.6,,ASAP-0027959,Train
CC1=CC=CC=C1C1=NN=C(SC2=CC(C3=CC=CC=C3)=NC3=NC=NN23)O1,,7.0,3.7,0.0109,,ASAP-0027847,Train
CCN1C(C)=NN=C1SC1=CC(C)=NC2=NC=NN12,16.5,348.0,-0.5,0.401,10.0,ASAP-0027872,Train
CC1=NC2=NC=NN2C(SC2=NN=C(C)O2)=C1,182.0,356.0,0.1,0.12,151.0,ASAP-0027864,Train
ClC1=CC=CC(C2=NN=C(SC3=CC(C4=CC=CC=C4)=NC4=NC=NN34)O2)=C1,,,4.1,1.85,,ASAP-0027858,Train
CC1=NN=C(SC2=CC(C3=CC=CC=C3)=NC3=NC=NN23)O1,,60.0,1.8,0.0448,465.0,ASAP-0027841,Train
COC1=CC=C(C2=NN=C(SC3=CC(C)=NC4=NC=NN34)O2)C=C1,141.0,7.0,2.4,0.236,586.0,ASAP-0027845,Train
O=C(NC1=CC(Cl)=CC(C2=CC=C3NC(C(=O)O)=CC3=C2)=C1)OCC1=CC=CC=C1,,356.0,3.7,0.61,,ASAP-0027839,Train
O=C(O)CN1N=CC2=CC(C3=CC(Cl)=CC(NC(=O)OCC4=CC=CC=C4)=C3)=CC=C21,,131.0,2.6,5.12,,ASAP-0027846,Train
C=CC[C@H](NC1=CC=CC(C2=NNN=N2)=C1)C1=CC(Cl)=CC(NC(=O)OCC2=CC=CC=C2)=C1 |&1:3|,65.5,332.0,4.1,1.24,,ASAP-0027823,Train
C1=CC=C(C2=NC3=NC=NN3C(SC3=NN=C(N4CCOCC4)S3)=C2)C=C1,290.0,4.0,2.1,0.14,624.0,ASAP-0027763,Train
O=S(=O)(NCCC1=NC=CC(O)=N1)N1CCNCC1,,349.0,,0.723,,ASAP-0027787,Train
N#C[C@H](NC1=CC=CC(C2=NNN=N2)=C1)C1=CC(Cl)=CC(NC(=O)OCC2=CC=CC=C2)=C1 |&1:2|,13.6,344.0,3.2,3.23,,ASAP-0027741,Train
O=C(NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1C=NN2,,279.0,0.9,1.8,243.0,ASAP-0027808,Train
N#C[C@H](NC1=CC=CC(C(=O)O)=C1)C1=CC(Cl)=CC2=C1C=NN2 |&1:2|,12.0,112.0,0.6,1.22,,ASAP-0027804,Train
"NCC1=CC(C(=O)O)=CC([C@@H]2C[C@H]2C2=CC(Cl)=CC(NC(=O)OCC3=CC=CC=C3)=C2)=C1 |&1:10,12|",,52.0,2.7,0.819,,ASAP-0027768,Train
CNCC1=NC2=NC=NN2C(SC2=NN=C(C3=CC=C(Cl)C=C3)N2C)=C1,0.0,356.0,0.7,0.441,0.0,ASAP-0027762,Train
CNC(=O)[C@H](NC1=CC(Cl)=CC(NC(=O)OCC2=CC=CC=C2)=C1)C1=CC=CC(C2=NNN=N2)=C1 |&1:4|,21.3,333.0,2.2,1.39,,ASAP-0027759,Train
CNC(=O)[C@H](NC1=CC=CC(C2=NNN=N2)=C1)C1=CC(Cl)=CC2=C1C=NN2 |&1:4|,,347.0,0.3,0.863,,ASAP-0027758,Train
CC1=CSC(SC2=CC(C3=CC=CC=C3)=NC3=NC=NN23)=N1,,6.0,2.9,0.636,,ASAP-0027659,Train
COC1=CC=C(C2=NN=C(SC3=CC(C4=CC=CC=C4)=NC4=NC=NN34)N2C)C=C1,,11.0,2.6,0.657,,ASAP-0027661,Train
C1=CC=C(C2=NC3=NN=CN3C(SC3=NC(C4=CC=CC=N4)=NO3)=C2)C=C1,0.0,73.0,2.7,0.00854,0.0,ASAP-0027553,Train
CCN1C(C)=NN=C1SC1=CC(C2=CC=CC=C2)=NC2=NC=NN12,35.1,283.0,1.4,0.0862,20.1,ASAP-0023327,Train
O=C(O)COC1=CC=CC(NC(=O)C2=CC(Cl)=CC(NC(=O)OCC3=CC=CC=C3)=C2)=C1,,360.0,1.8,1.1,,ASAP-0023462,Train
CN1C(SC2=CC(C3=NOC=C3)=NC3=NC=NN23)=NN=C1C1=CC=C(Cl)C=C1,,8.0,2.0,0.392,,ASAP-0023443,Train
CC1=CC=C(C2=NN=C(SC3=CC(C4=CC=CC=C4)=NC4=NC=NN34)O2)C=C1,,,4.3,1.85,,ASAP-0023493,Train
ClC1=CC=C(C2=CN=C(SC3=CC(C4=CC=CC=C4)=NC4=NN=CN34)O2)C=C1,25.2,,4.2,0.289,27.1,ASAP-0023517,Train
COC1=CC=CC(C2=NN=C(SC3=CC(C4=CC=CC=C4)=NC4=NC=NN34)O2)=C1,,6.0,4.1,0.0142,,ASAP-0023516,Train
O=C(NC1=CC(Cl)=CC(C(=O)NC2=CC=CC(N3N=NNC3=O)=C2)=C1)OCC1=CC=CC=C1,11.2,107.0,3.8,9.46,,ASAP-0023274,Train
O=C(NC1=CC(Cl)=CC(C(=O)NC2=CC=CC(C3=NN=NN3)=C2)=C1)OCC1=CC=CC=C1,,65.0,3.7,5.06,,ASAP-0023270,Train
CC1=CC=C2OC(SC3=CC(C4=CC=CC=C4)=NC4=NC=NN34)=NC2=C1,,3.0,4.4,2.87,,ASAP-0023164,Train
"O=C(N[C@H]1[C@H]2CCCCC[C@H]2[C@H]1C(=O)NC1=CC=CC(C2CCNCC2)=C1)OCC1=CC=CC=C1 |&1:3,4,10,11|",31.3,49.0,2.8,0.395,,ASAP-0023249,Train
COC1=CC=C(C2=NN=C(SC3=CC(C4=CC=CC=C4)=NC4=NC=NN34)O2)C=C1,,39.0,4.0,0.00274,,ASAP-0023183,Train
ClC1=CC=C(C2=NN=C(SC3=CC(C4=CC=CC=C4)=NC4=NC=NN34)O2)C=C1,,2.0,4.2,0.00871,,ASAP-0023182,Train
CC[C@H](CC1=NN=NN1)C1=CC=C(NC(=O)C2=CC(Cl)=CC(NC(=O)OCC3=CC=CC=C3)=C2)C=C1 |&1:2|,24.9,60.0,4.1,2.79,,ASAP-0023266,Train
CN1C(SC2=CC(C3=CC=CC=C3)=NC3=NC=NN23)=NN=C1C1=CC=NC=C1,174.0,21.0,1.4,0.0237,130.0,ASAP-0022872,Train
C1=CC=C(C2=NC3=NC=NN3C(SC3=NC=CO3)=C2)C=C1,332.0,52.0,2.3,0.0232,1040.0,ASAP-0022831,Train
CC(C)COC1=NOC2=CC(OCCCC3=CC(C(=O)N(C)C)=NO3)=CC=C12,41.1,11.0,4.4,2.67,99.8,ASAP-0022679,Train
CC(C)COC1=CC=C2C(OCCCC3=CC(C(=O)N(C)C)=NO3)=NOC2=C1,95.1,15.0,,7.05,68.5,ASAP-0022579,Train
CC1=CC=C(C2=NN=C(SC3=CC(C4=CC=CC=C4)=NC4=NC=NN34)N2C)C=C1,238.0,7.0,3.0,0.00929,120.0,ASAP-0022881,Train
CCC1=C(C2=CC=C(Cl)C=C2)SC(C(=O)NC2=CC=CC(CN)=C2)=C1,,7.0,4.3,0.995,,ASAP-0022528,Train
CC(C)C1=NC2=C(C(=O)NC3=CC=CC(CN)=C3)C=CC=C2N1,,316.0,1.9,3.84,,ASAP-0022538,Train
NCC1=CC=CC(NC(=O)C2=CC=CN3C=C(CN4CCCC4)N=C23)=C1,,332.0,0.2,5.25,,ASAP-0022474,Train
CN(C)C(=O)C1=NOC(CCCOC2=CC=C3C(OCC4CC4)=NOC3=C2)=C1,35.5,7.0,3.7,5.07,132.0,ASAP-0021312,Train
CCOC1=NOC2=CC(OCCCC3=CC(C(=O)N(C)C)=NO3)=CC=C12,31.2,18.0,3.5,14.8,140.0,ASAP-0021658,Train
CCOC1=NOC2=C(C)C(OCCCC3=CC(C(=O)N(C)C)=NO3)=CC=C12,97.1,25.0,4.0,15.8,418.0,ASAP-0021134,Train
CCOC1=NOC2=CC(OCCCC3=CC(C(=O)N(C)C)=NO3)=C(C)C=C12,46.4,7.0,4.0,4.12,166.0,ASAP-0021262,Train
CC1=CC=C(NC(=O)C2=CC(Cl)=CC(NC(=O)OCC3=CC=CC=C3)=C2)C=C1CN,,,,0.0873,,ASAP-0021119,Train
C#CCCC1=CC=C(OCCCC2=CC(C(=O)N(C)C)=NO2)C=C1,60.4,158.0,3.5,19.3,73.8,ASAP-0021070,Train
"NCC1=CC=CC([C@H]2C[C@@H]2C2=CC(Cl)=CC(NC(=O)OCC3=CC=CC=C3)=C2)=C1 |&1:7,9|",11.4,50.0,,1.66,,ASAP-0021039,Train
O=C(NC1=CC(Cl)=CC(C(=O)NC2=NNC3=C2CNC3)=C1)OCC1=CC=CC=C1,,26.0,,1.44,,ASAP-0021061,Train
NCC1=CC=CC(NC(=O)C2=CC(Cl)=CC(CN)=C2)=C1,21.0,375.0,-0.6,1.96,,ASAP-0020849,Train
CN(C)C(=O)C1=NOC(CCCOC2=CC=CC(F)=C2)=C1,46.6,356.0,2.7,34.8,339.0,ASAP-0020936,Train
O=C1NC(=O)[C@H](CC2=NC3=C(COCC3)S2)C2=CC=CC=C12 |&1:5|,20.3,356.0,0.6,5.44,67.5,ASAP-0020930,Train
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1COCCC1=CC(C(=O)N(C)C)=NO1,36.5,68.0,3.5,15.2,78.9,ASAP-0020875,Train
C#CCCCCC1=CC=C(OCCCC2=CC(C(=O)N(C)C)=NO2)C=C1,79.9,4.0,4.4,7.87,139.0,ASAP-0020904,Train
CN(C)C(=O)C1=NOC(CCCOC2=CC=C(F)C=C2)=C1,42.6,208.0,2.6,34.4,281.0,ASAP-0020843,Train
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NC(C2=CC=NC=C2)=NO1,19.6,4.0,4.5,1.01,80.5,ASAP-0020827,Train
CN(C)C(=O)C1=NOC(CCCOC2=CC=C(C3=NOC(C4CC4)=N3)C=C2)=C1,29.8,16.0,3.6,23.9,54.7,ASAP-0020873,Train
CN(C)C(=O)C1=NOC(CCCOC2=CC=C(CCC3CCNCC3)C=C2)=C1,,398.0,0.5,12.8,29.4,ASAP-0020818,Train
O=C(NC1=CC(Cl)=CC(C(=O)NC2=CC=C3CNCC3=C2)=C1)OCC1=CC=CC=C1,12.7,35.0,2.8,1.25,,ASAP-0020915,Train
O=C(O)C1=CC(Cl)=CC=C1S(=O)(=O)NC1CCN(C2=NC(C3CC3)=CC(C(F)(F)F)=N2)CC1,26.3,380.0,2.8,3.65,,ASAP-0017673,Train
CC1=NN=C(CCCOC2=CC=C(C3=NOC(C(F)(F)F)=N3)C=C2C)N1,,18.0,4.1,13.8,15.4,ASAP-0017614,Train
CN(C)C(=O)C1=NOC(CCCN2C=CC3=CC(C4=NOC(C(F)(F)F)=N4)=CC=C32)=C1,28.9,8.0,,1.02,26.4,ASAP-0017622,Train
CN(C)C(=O)C1=NOC(CCCN2C=CC3=NC(C4=NOC(C(F)(F)F)=N4)=CC=C32)=C1,51.3,205.0,2.7,20.7,44.1,ASAP-0017652,Train
O=C(NC1=CC(Cl)=CC(C(=O)NC2=CC=CC(C3CCNCC3)=C2)=C1)OCC1=CC=CC=C1,,126.0,,1.8,,ASAP-0017708,Train
NCCC1=CC=C(NC(=O)C2=CC(Cl)=CC(NC(=O)OCC3=CC=CC=C3)=C2)C=C1,17.5,88.0,2.9,0.791,,ASAP-0017692,Train
CC1=CC(OCC2=CC=CC=C2)=CC=C1NS(=O)(=O)C1=CC=C(Cl)C=C1C(=O)O,22.3,394.0,2.7,4.61,,ASAP-0017520,Train
CCOC1=CC=CC(C2=CC=C(S(=O)(=O)NC3=CC=C(Cl)C=C3C(=O)O)C=C2)=C1,119.0,392.0,2.8,6.22,,ASAP-0017501,Train
O=C(O)C1=CC(Cl)=CC=C1NS(=O)(=O)C1=CC=C(C2=CC=CC=C2Cl)C=C1,343.0,397.0,3.6,7.59,,ASAP-0017573,Train
O=C(O)C1=CC(Cl)=C(F)C=C1S(=O)(=O)NC1=CC=C(OC2=CC=CC=C2Cl)C=C1,67.4,396.0,3.3,4.29,,ASAP-0017585,Train
NCC1=CC=CC(NC(=O)C[C@H](NC(=O)OCC2=CC=CC=C2)C2=CC=C(OCC3=CC=CC=C3)C(Br)=C2)=C1 |&1:11|,12.4,21.0,,0.783,,ASAP-0017583,Train
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC(C(=O)N2CCCC2)=NO1,,12.0,,0.542,35.7,ASAP-0017434,Train
CCOC1=NOC2=CC(OCCC3CCN(C4=CC=C(C)N=N4)CC3)=CC=C12,41.7,16.0,3.0,2.41,95.3,ASAP-0017436,Train
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NC=CN1,,68.0,,1.89,25.8,ASAP-0017443,Train
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NC2=CC=CC=C2N1,11.0,5.0,,0.598,60.8,ASAP-0017442,Train
COC1=CC=C2NC(CCCOC3=CC=C(C4=NOC(C(F)(F)F)=N4)C=C3C)=NC2=N1,30.5,3.0,,1.79,26.1,ASAP-0017444,Train
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NN=CO1,,21.0,4.0,12.1,12.9,ASAP-0017440,Train
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NC(C2=CC=CN=C2)=NO1,16.6,6.0,,0.434,33.0,ASAP-0017438,Train
CN(C)C(=O)C1=NOC(CCCOC2=CC=C3CCCCC3=C2F)=C1,166.0,7.0,4.2,13.0,218.0,ASAP-0017437,Train
CCOC(=O)C1=CC=C(OCCC2CCN(C3=CC=C(C)N=N3)CC2)C=C1,708.0,9.0,4.1,9.01,580.0,ASAP-0017441,Train
CC1=NN=C(CCCOC2=CC=C(C3=NOC(C(F)(F)F)=N3)C=C2C)O1,16.6,78.0,4.4,8.89,74.6,ASAP-0017292,Train
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC=CC=N1,10.7,10.0,,0.55,31.3,ASAP-0017304,Train
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC(C(=O)N2CC[C@](C)(O)C2)=NO1 |&1:28|,,16.0,4.4,2.25,,ASAP-0017303,Train
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC(C(=O)N2CC[C@@H](O)C2)=NO1 |a:28|,,12.0,4.4,2.09,13.0,ASAP-0017302,Train
CN(C)C(=O)C1=NOC(CCCN2N=CC3=CC(C4=NOC(C(F)(F)F)=N4)=CC=C32)=C1,14.7,52.0,3.6,10.9,111.0,ASAP-0017297,Train
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC=CN=C1,14.9,7.0,,0.578,46.2,ASAP-0017287,Train
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CSN=N1,27.5,3.0,,1.26,109.0,ASAP-0017295,Train
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CN=CO1,10.5,3.0,,1.58,48.2,ASAP-0017294,Train
CC1=CC=NC=C1CCCOC1=CC=C(C2=NOC(C(F)(F)F)=N2)C=C1C,13.1,3.0,,0.0927,16.2,ASAP-0017306,Train
CC1=NOC(CCCOC2=CC=C(C3=NOC(C(F)(F)F)=N3)C=C2C)=N1,,4.0,,2.84,112.0,ASAP-0017291,Train
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC=NC=C1,10.9,4.0,,0.468,24.0,ASAP-0017290,Train
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC(C(=O)N(C)C)=NO1,11.0,9.0,,2.26,24.4,ASAP-0017288,Train
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NN=C(C(F)F)O1,,6.0,,1.93,19.0,ASAP-0017312,Train
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CNN=C1,,5.0,4.0,0.511,17.8,ASAP-0017285,Train
CC1=NC(C2=CC=C(OCCCCCN3CCN(C4=CC=NC(N)=C4)C3=O)C=C2)=NO1,32.8,10.0,2.5,1.89,29.5,ASAP-0017296,Train
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CON=C1,,12.0,,3.0,51.1,ASAP-0017286,Train
NC1=NC(C2=CC=CC=C2)=NC2=C1C(NC1=CC=C(C(F)(F)F)C=C1)=NN2,,2.0,,1.76,11.2,ASAP-0017284,Train
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CN(C)N=C1,18.1,4.0,4.2,0.696,72.5,ASAP-0017289,Train
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC(C(=O)N2CCOCC2)=NO1,18.5,4.0,,1.64,98.3,ASAP-0017308,Train
CCON=CC1=CC=C(OCCC2CCN(C3=CC=C(C)N=N3)CC2)C=C1,17.7,8.0,4.4,7.2,38.3,ASAP-0017298,Train
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1CCOCC1=CC(C(=O)N(C)C)=NO1,48.4,48.0,4.0,4.04,86.9,ASAP-0017309,Train
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC(C(=O)N2CC[C@H](O)C2)=NO1 |a:28|,,13.0,4.4,2.47,12.3,ASAP-0017305,Train
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NN=NN1C1=CC=CC=C1,,9.0,,1.99,34.1,ASAP-0017311,Train
O=C1NC(=O)[C@@H](CC2=CC=C3OCOC3=C2)C2=CC=CC=C12 |a:5|,32.4,263.0,2.4,6.56,82.7,ASAP-0017037,Train
CC(C)CNC(=O)C1=CC(Cl)=C(F)C=C1NS(=O)(=O)C1=CC=C(OC2=CC=CC=C2Cl)C=C1,198.0,4.0,,2.39,,ASAP-0016818,Train
O=C(NCC(F)(F)F)C1=CC(Cl)=C(F)C=C1NS(=O)(=O)C1=CC=C(OC2=CC=CC=C2Cl)C=C1,70.0,14.0,,2.4,,ASAP-0016843,Train
NCC1=CC=CC(NC(=O)C2=CC(OCC3=CC=CC=C3)=CC=C2CNC(=O)OCC2=CC=CC=C2)=C1,21.0,14.0,2.8,1.75,,ASAP-0016784,Train
NCC1=CC=CC(NC(=O)CN(C(=O)OCC2=CC=CC=C2)C2=CC=C(OCC3=CC=CC=C3)C=C2)=C1,11.0,56.0,2.9,0.899,,ASAP-0016778,Train
CC1=CC(C2=CC=C([C@H](NC(=O)OCC3=CC=CC=C3)C(=O)NC3=CC=CC(CN)=C3)C=C2)=CS1 |&1:8|,29.5,8.0,,1.19,,ASAP-0016768,Train
O=C(NC1=CC=C2OCOC2=C1)NC1=CNC(=O)C2=CC=CC=C12,,72.0,,1.8,40.3,ASAP-0016672,Train
O=C1NC(=O)[C@H](CC2=CC=CC(Cl)=C2)C2=CC=CC=C12 |&1:5|,170.0,291.0,,8.65,16.7,ASAP-0016664,Train
NCC1=CC=CC(NC(=O)C2=CC(Cl)=CC(NC(=O)OCC3=CC=CC=C3)=C2)=C1,,89.0,2.7,2.11,,ASAP-0016806,Train
NCC1=CC=CC(NC(=O)C[C@H](NC(=O)OCC2=CC=CC=C2)C2=CC=C(OCC3=CC=CC=C3)C=C2)=C1 |&1:11|,17.0,17.0,,1.04,,ASAP-0016554,Train
O=C(CC1=CNN=C1)NC1=CNC(=O)C2=CC=CC=C12,,383.0,0.1,1.05,,ASAP-0016485,Train
CC1=CC(NC(=O)NC2=CNC(=O)C3=CC=C(F)C=C23)=NO1,12.5,53.0,1.9,7.03,129.0,ASAP-0016445,Train
O=C1C2=CC=CC=C2[C@H](CC2=CC=C(O)C=C2)C(=O)N1CC1=CC=C2OCOC2=C1 |&1:8|,421.0,133.0,,4.32,545.0,ASAP-0016345,Train
NCC1=CC=CC(CNC(=O)[C@H](NC(=O)OCC2=CC=CC=C2)C2=CC=C(OCC3=CC=CC=C3)C=C2)=C1 |&1:11|,3.89,78.0,2.7,1.44,2.73,ASAP-0016386,Train
NCC1=CC=CC(NC(=O)[C@H](NC(=O)OCC2=CC=CC=C2)C(C2CCC2)C2CCC2)=C1 |&1:10|,12.6,,2.5,1.6,,ASAP-0016242,Train
C1=CC=C2SC(C3CCN(CC4=CNC5=CC=CC=C45)CC3)=NC2=C1,38.1,119.0,,5.82,,ASAP-0016236,Train
COC1=CC=C(CNC(=O)NC2=CNC(=O)C3=CC=NC=C23)C=N1,,311.0,0.7,1.31,,ASAP-0016164,Train
O=C(NCC1=CC=CC=N1)NC1=CNC(=O)C2=CC(Cl)=CC=C12,11.4,127.0,1.7,1.53,24.7,ASAP-0016130,Train
NCC1=CC=CC(NC(=O)[C@H](NC(=O)OCC2=CC=CC=C2)C2CCCCC2)=C1 |&1:10|,5.29,,2.0,1.58,,ASAP-0016121,Train
CC1=NOC(CCCOC2=C(C)C=C(C3=NOC(C(F)(F)F)=N3)C=C2C)=C1,11.6,18.0,4.2,1.42,21.5,ASAP-0016304,Train
O=C(NCC1=CC=CC=N1)NC1=CNC(=O)C2=CC=CN=C12,,285.0,0.9,2.8,,ASAP-0015907,Train
COC1=CC=CC=C1NC(=O)NC1=CNC(=O)C2=CC=CC=C12,16.5,13.0,2.2,3.17,108.0,ASAP-0015912,Train
CNC(=O)C1=CC(Cl)=C(F)C=C1NS(=O)(=O)C1=CC=C(OC2=CC=CC=C2Cl)C=C1,71.3,49.0,,6.11,45.6,ASAP-0015925,Train
O=C(NCC1=CC=CC=N1)NC1=CNC(=O)C2=CC=C(F)C=C12,,48.0,1.0,1.54,12.4,ASAP-0015920,Train
"C[C@H](C(=O)O)[C@@H](NC(=O)C1=NC=NC2=C1C=CN2)C1=CC=C(Br)C=C1 |o1:1,5|",3.0,358.0,0.6,0.682,4.0,ASAP-0014722,Train
"CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)NCC1=CC=C(CN)C=C1)C1=CC=C(OCC2=CC=CC=C2)C=C1 |&1:4,&2:16|",56.0,143.0,,0.833,7.44,ASAP-0015892,Train
O=C(O)C1=CC(Cl)=CC=C1NS(=O)(=O)C1=CC=C(OC2=CC=CC=C2Cl)C=C1,155.0,369.0,3.0,4.01,13.0,ASAP-0015682,Train
COC1=CC=C([C@H](CC2=NN=NN2)NC(=O)C2=NC=NC3=C2C=CN3)C=C1 |o1:6|,2.0,367.0,-0.5,1.07,7.0,ASAP-0015381,Train
C1=CC=C2C(CN3CCC(C4=CNC5=CC=CN=C45)CC3)=CNC2=C1,16.0,,,4.6,,ASAP-0015396,Train
COC1=CC(CC2=C(C)ON=C2C2=CC=C(F)C=C2)=NC(N2CCNCC2)=N1,15.0,325.0,2.1,4.78,33.0,ASAP-0015355,Train
NCC1=CC=CC(NC(=O)[C@@H](NC(=O)OCC2=CC=CC=C2)C2=CC=C(OCC3=CC=CC=C3)C=C2)=C1 |a:10|,11.0,23.0,3.2,1.53,1.0,ASAP-0015367,Train
NC1=NN=C2C=CC(C3=CC=C4NC(=O)CNC4=C3)=CN12,15.6,30.0,0.8,1.66,41.8,ASAP-0015169,Train
CNC(=O)C1=CC(Cl)=CC=C1NS(=O)(=O)C1=CC=C(OC2=CC=CC=C2Cl)C=C1,106.0,25.0,2.4,4.91,94.0,ASAP-0014994,Train
CN1C=C(NC(=O)NCC2=CC=CC=N2)C2=CN=CC=C2C1=O,4.11,378.0,0.3,1.57,2.08,ASAP-0014913,Train
O=C(/C=C/C1=CC=CC=C1)C(=O)N1CCN(CCC2=CC=CC=C2)CC1,167.0,239.0,3.3,3.0,181.0,ASAP-0012944,Train
CC1=NC=CN1C[C@H](C)CNC(=O)C1=CC=C2COB(O)C2=C1 |&1:7|,1.0,,0.2,1.3,12.0,ASAP-0014807,Train
"C[C@H]1CN(C[C@H](O)CNC(=O)C2=CC=C3COB(O)C3=C2)CCO1 |&1:1,&2:5|",8.0,,0.0,0.8,14.0,ASAP-0014822,Train
CN1CCN(C)[C@H](CNC(=O)C2=CC=C3COB(O)C3=C2)C1 |&1:6|,14.0,,-0.5,1.0,16.0,ASAP-0014818,Train
O=C(C1=CC=C2COB(O)C2=C1)N1CCN[C@H](C2=CC=CC=C2)C1 |&1:16|,4.0,,0.8,5.2,12.0,ASAP-0014817,Train
O=C(C[C@H]1CCN2C=NC=C2C1)NC1=CC=CC(B(O)O)=C1 |&1:3|,8.0,,1.1,3.6,6.0,ASAP-0014813,Train
CC1=CC(NC(=O)NC2=CNC(=O)C3=CC=CC=C23)=NO1,9.69,65.0,1.6,5.37,119.0,ASAP-0014761,Train
"CN1CC[C@H](NC(=O)C2=CC=CC(B(O)O)=C2)[C@H]1C1=CC=C(Cl)C=C1 |&1:4,17|",21.0,,2.8,14.9,53.0,ASAP-0014724,Train
CN(C(=O)C1=CC=C2COB(O)C2=C1)[C@H]1CCN(C2CC2)C1 |&1:14|,16.0,,0.7,12.0,8.0,ASAP-0014734,Train
"O=C(NC1=CC=CC(B(O)O)=C1)[C@H]1CCN2CCC[C@H]2C1 |&1:12,&2:19|",9.0,389.0,0.3,3.3,6.0,ASAP-0014739,Train
O=C(NC1=CC=CC(B(O)O)=C1)[C@H]1CCN(CC2=CC=CC=C2)C1 |&1:12|,7.0,,1.9,13.5,26.0,ASAP-0014731,Train
CN(C)C[C@H]1C[C@H](NC(=O)C2=CC=C3COB(O)C3=C2)C1,5.0,,,0.9,19.0,ASAP-0014809,Train
"C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=CC=NN=C1)C(=O)C1=CC=C(F)C=C12 |a:1,16|",19.0,,1.2,1.0,57.0,ASAP-0014613,Train
"CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CNC2=CC=C(Cl)N=N2)C2=CC(Cl)=CC=C2C1=O |a:7,22|",70.0,390.0,2.1,0.5,75.0,ASAP-0014544,Train
"CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CNC2=CN=CS2)C2=CC(Cl)=CC=C2C1=O |a:7,22|",39.0,397.0,1.8,0.6,77.0,ASAP-0013892,Train
"C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CCN1CCN(S(C)(=O)=O)CC1)C(=O)C1=CC=C(Cl)C=C12 |a:1,16|",237.0,376.0,1.8,1.33,237.0,ASAP-0013898,Train
"O=C1C2=CC=C(Cl)C=C2[C@@]2(CN1CCN1CCOCC1)C(=O)N(C1=CN=CC3=CC=CC=C13)C[C@@H]2CNC1=NC=CC=N1 |a:9,34|",108.0,382.0,1.9,1.17,133.0,ASAP-0013925,Train
CCNC(=O)C1=CC2=C(N[C@H](C3=CC=C4OCCOC4=C3)C(C)C)N=CN=C2N1 |o1:10|,1330.0,13.0,3.6,2.9,72.0,ASAP-0013827,Train
"CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CNC2=C(C)N=CS2)C2=CC(Cl)=CC=C2C1=O |a:7,22|",17.0,383.0,2.1,0.6,33.0,ASAP-0013814,Train
CCNC(=O)C1=CC2=C(N[C@H](C3=CC=C4OCCOC4=C3)C(C)C)N=CN=C2N1 |o1:10|,67.0,263.0,3.6,2.7,48.0,ASAP-0013824,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(=O)N(C)C)N=C1)N2)C1=CC=C2OCCOC2=C1 |o1:3|,500.0,19.0,2.9,2.05,35.0,ASAP-0013833,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(=O)N(C)C)N=C1)N2)C1=CC=C2OCCOC2=C1 |o1:3|,108.0,205.0,3.0,1.62,45.0,ASAP-0013837,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(=O)N(C)C)N=C1)N2)C1=CC=C2CCCS(=O)(=O)C2=C1 |o1:3|,297.0,256.0,2.2,0.555,31.0,ASAP-0013747,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(=O)N(C)C)N=C1)N2)C1=CC=C2CCCS(=O)(=O)C2=C1 |o1:3|,92.0,361.0,2.2,1.17,124.0,ASAP-0013744,Train
"CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CS(=O)(=O)NC)C2=CC(Cl)=CC=C2C1=O |a:7,22|",83.0,,1.3,0.142,69.0,ASAP-0013717,Train
COC1=CC=C(C(=O)NC2=CC=CC(/C=C3/C(=O)NC(=O)C4=CC=CC=C34)=C2)C=C1,180.0,23.0,3.6,2.33,127.0,ASAP-0013646,Train
"CC1=NOC(CN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3C)C3=CC(F)=CC=C3C2=O)=C1 |a:8,23|",80.0,392.0,2.1,12.5,240.0,ASAP-0013722,Train
"C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=NN=NN1C)C(=O)C1=CC=C(F)C=C12 |a:1,16|",58.0,372.0,1.5,3.02,172.0,ASAP-0013721,Train
"C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=NC=CN1C)C(=O)C1=CC=C(F)C=C12 |a:1,16|",195.0,377.0,2.0,6.7,351.0,ASAP-0013720,Train
"C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC#N)C(=O)C1=CC=C(F)C=C12 |a:1,16|",85.0,375.0,1.7,8.26,84.0,ASAP-0013719,Train
"CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CN2N=CN=N2)C2=CC(Cl)=CC=C2C1=O |a:7,22|",44.0,387.0,1.1,0.29,46.0,ASAP-0013718,Train
"CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CNC2=CN=C(C)S2)C2=CC(Cl)=CC=C2C1=O |a:7,22|",26.0,395.0,1.9,0.371,90.0,ASAP-0013716,Train
CCN1N=CC=C1CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CC(F)=CC=C2C1=O,256.0,378.0,2.3,16.5,441.0,ASAP-0013398,Train
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=CC=NN1C)C(=O)C1=CC=C(F)C=C12,131.0,,2.0,6.24,353.0,ASAP-0013413,Train
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=CNN=N1)C(=O)C1=CC=C(F)C=C12,11.0,389.0,1.7,1.97,61.0,ASAP-0013412,Train
CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CN2C=CC=N2)C2=CC(Cl)=CC=C2C1=O,51.0,,1.9,0.612,83.0,ASAP-0013405,Train
CNCCN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CC(F)=CC=C2C1=O,3.0,396.0,0.0,0.669,2.0,ASAP-0013407,Train
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=COC=N1)C(=O)C1=CC=C(F)C=C12,85.0,,1.9,11.9,278.0,ASAP-0013414,Train
CC1=CN=C(CN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3C)C3=CC(F)=CC=C3C2=O)C=N1,137.0,374.0,2.0,12.6,237.0,ASAP-0013423,Train
CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CS(=O)(=O)NC)C2=CC(F)=CC=C2C1=O,33.0,,0.7,0.9,29.0,ASAP-0013303,Train
CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CS(=O)(=O)N(C)C)C2=CC(Cl)=CC=C2C1=O,194.0,382.0,1.6,1.0,123.0,ASAP-0013302,Train
CN1N=NC(CN2C[C@]3(CCN(C4=CN=CC5=CC=CC=C45)C3=O)C3=CC(Cl)=CC=C3C2=O)=N1 |o1:8|,29.0,,1.9,8.2,97.0,ASAP-0013311,Train
CN1C=NC(CN2C[C@]3(CCN(C4=CN=CC5=CC=CC=C45)C3=O)C3=CC(Cl)=CC=C3C2=O)=N1 |o1:8|,26.0,,1.6,3.2,51.0,ASAP-0013308,Train
CN1C=CC(CN2C[C@]3(CCN(C4=CN=CC5=CC=CC=C45)C3=O)C3=CC(Cl)=CC=C3C2=O)=N1 |o1:8|,82.0,391.0,2.4,10.9,308.0,ASAP-0013306,Train
CN1N=NN=C1CN1C[C@]2(CCN(C3=CN=CC4=CC=CC=C34)C2=O)C2=CC(Cl)=CC=C2C1=O |o1:9|,126.0,389.0,1.9,5.7,582.0,ASAP-0013313,Train
CN1N=NC(CN2C[C@]3(CCN(C4=CN=CC5=CC=CC=C45)C3=O)C3=CC(Cl)=CC=C3C2=O)=N1 |o1:8|,77.0,,1.9,10.5,227.0,ASAP-0013310,Train
CN1C=NC(CN2C[C@]3(CCN(C4=CN=CC5=CC=CC=C45)C3=O)C3=CC(Cl)=CC=C3C2=O)=N1 |o1:8|,53.0,382.0,1.6,4.2,73.0,ASAP-0013309,Train
CN1C=CC(CN2C[C@]3(CCN(C4=CN=CC5=CC=CC=C45)C3=O)C3=CC(Cl)=CC=C3C2=O)=N1 |o1:8|,241.0,389.0,2.4,10.2,258.0,ASAP-0013307,Train
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=NNC=N1)C(=O)C1=CC=C(F)C=C12,2.0,,1.3,1.6,19.0,ASAP-0013305,Train
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=CC(O)=NC=N1)C(=O)C1=CC=C(F)C=C12,2.0,,0.8,1.0,11.0,ASAP-0013304,Train
CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CNC2=CC=NC=N2)C2=CC(Cl)=CC=C2C1=O,44.0,,1.6,2.1,54.0,ASAP-0013300,Train
CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CNC2=CN=CC=N2)C2=CC(Cl)=CC=C2C1=O,66.0,,1.9,1.0,100.0,ASAP-0013301,Train
CN1N=NN=C1CN1C[C@]2(CCN(C3=CN=CC4=CC=CC=C34)C2=O)C2=CC(Cl)=CC=C2C1=O |o1:9|,57.0,398.0,1.9,3.8,129.0,ASAP-0013312,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=C(C#N)N(C)N=C1)N2)C1=CC=C2OCC(=O)NC2=C1 |o1:3|,52.0,19.0,3.4,2.35,147.0,ASAP-0013256,Train
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=NC=CN1)C(=O)C1=CC=C(F)C=C12,90.0,373.0,2.1,4.92,316.0,ASAP-0013274,Train
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=CC=NN1)C(=O)C1=CC=C(F)C=C12,44.0,397.0,2.0,4.26,163.0,ASAP-0013273,Train
C=CC(=O)N1CCCC2=C1C=CC=C2N(CC1=CC=CC(Cl)=C1)C(=O)CC1=CN=CC2=CC=CC=C12,1620.0,44.0,3.3,2.14,1460.0,ASAP-0013249,Train
CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CNC2=CC=CC=C2)C2=CC(Cl)=CC=C2C1=O,378.0,139.0,3.0,1.08,495.0,ASAP-0013265,Train
CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CNC2=CN(C)N=C2)C2=CC(Cl)=CC=C2C1=O,66.0,376.0,1.2,0.813,90.0,ASAP-0013266,Train
CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CC2=NNN=N2)C2=CC(Cl)=CC=C2C1=O,10.0,374.0,-0.7,1.24,7.0,ASAP-0013268,Train
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=CNC=N1)C(=O)C1=CC=C(F)C=C12,19.0,387.0,1.8,1.37,91.0,ASAP-0013272,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=C(C#N)N(C)N=C1)N2)C1=CC=C2OCC(=O)NC2=C1 |o1:3|,115.0,26.0,4.4,1.22,81.0,ASAP-0013255,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(C)N=C1)N2)C1=CC=C2CCCS(=O)(=O)C2=C1 |o1:3|,405.0,111.0,3.2,1.5,140.0,ASAP-0012329,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(C)N=C1)N2)C1=CC=C2CCCS(=O)(=O)C2=C1 |o1:3|,169.0,111.0,2.9,1.18,255.0,ASAP-0012327,Train
CC(C)(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(N)=O)N=C1)N2)C1=CC=C2OCCOC2=C1 |o1:4|,153.0,89.0,3.0,0.364,44.0,ASAP-0012330,Train
CCNC(=O)C1=CC2=C(N[C@H](C3=CC=C4CCCS(=O)(=O)C4=C3)C(C)C)N=CN=C2N1 |o1:10|,109.0,337.0,2.7,0.717,64.0,ASAP-0012325,Train
CCNC(=O)C1=CC2=C(N[C@H](C3=CC=C4OCCS(=O)(=O)C4=C3)C(C)C)N=CN=C2N1 |&1:10|,64.0,328.0,2.9,0.471,26.0,ASAP-0012317,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN=CC(S(C)(=O)=O)=C1)N2)C1=CC=C2CCCS(=O)(=O)C2=C1 |&1:3|,635.0,31.0,3.1,0.491,272.0,ASAP-0012320,Train
CC(C)[C@H](NC1=NC=NC2=C1C=CN2)C1=CC=C2OCCS(=O)(=O)C2=C1 |&1:3|,18.0,372.0,2.6,4.4,69.0,ASAP-0012318,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C(=O)N[C@H]1CCN(C)C1)N2)C1=CC=C2CCCS(=O)(=O)C2=C1 |o1:3|,11.0,396.0,1.4,0.175,1.0,ASAP-0012334,Train
CC(C)(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(N)=O)N=C1)N2)C1=CC=C2OCCOC2=C1 |o1:4|,100.0,104.0,3.1,1.01,39.0,ASAP-0012332,Train
CNCCN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CC(Cl)=CC=C2C1=O,4.0,398.0,0.7,2.44,3.0,ASAP-0012337,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C(=O)N[C@H]1CCN(C)C1)N2)C1=CC=C2CCCS(=O)(=O)C2=C1 |o1:3|,26.0,392.0,1.5,0.325,4.0,ASAP-0012336,Train
CNC(=O)C1=CC=CC(C2=CC3=C(N[C@H](C4=CC=C5CCCS(=O)(=O)C5=C4)C(C)C)N=CN=C3N2)=C1 |o1:14|,746.0,13.0,3.8,0.502,197.0,ASAP-0012338,Train
CNC(=O)C1=CC2=C(N[C@H](C3=CC=C4CCCS(=O)(=O)C4=C3)C(C)C)N=CN=C2N1 |o1:9|,67.0,374.0,2.3,0.891,47.0,ASAP-0012340,Train
CNC(=O)C1=CC=CC(C2=CC3=C(N[C@H](C4=CC=C5CCCS(=O)(=O)C5=C4)C(C)C)N=CN=C3N2)=C1 |o1:14|,455.0,15.0,3.7,0.627,882.0,ASAP-0012344,Train
CNC(=O)C1=CC2=C(N[C@H](C3=CC=C4CCCS(=O)(=O)C4=C3)C(C)C)N=CN=C2N1 |o1:9|,682.0,397.0,2.4,0.377,23.0,ASAP-0012346,Train
CO[C@@H](C)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CC(F)=CC=C2C1=O,87.0,,2.0,27.7,371.0,ASAP-0012339,Train
CO[C@@H](C)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CC(Cl)=CC=C2C1=O,170.0,388.0,2.6,35.7,726.0,ASAP-0012331,Train
CNC(=O)[C@@H](C)N1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CC(Cl)=CC=C2C1=O,48.0,374.0,2.1,8.52,127.0,ASAP-0012333,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(N)=O)N=C1)N2)C1=CC=C2OCCOC2=N1 |o1:3|,12.0,377.0,2.3,1.27,5.0,ASAP-0012307,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(N)=O)N=C1)N2)C1=CC=C2OCCOC2=N1 |o1:3|,18.0,395.0,2.4,0.47,9.0,ASAP-0012315,Train
CCNC(=O)C1=CC2=C(N[C@H](C3=CC=C4CCCS(=O)(=O)C4=C3)C(C)C)N=CN=C2N1 |o1:10|,892.0,316.0,2.8,0.532,54.0,ASAP-0012349,Train
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CCN1CCOCC1)C(=O)C1=CC=C(Cl)C=C12,172.0,385.0,1.8,19.3,368.0,ASAP-0011513,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(N)=O)N=C1)N2)C1=CC=C2CCCS(=O)(=O)C2=C1 |o1:3|,240.0,338.0,2.1,1.98,39.0,ASAP-0011428,Train
CC1=NN(C)C=C1C1=CC2=C(N[C@H](C3=CC=C4CCCS(=O)(=O)C4=C3)C(C)C)N=CN=C2N1 |o1:12|,251.0,63.0,3.4,3.69,390.0,ASAP-0011448,Train
CC1=NN(C)C=C1C1=CC2=C(N[C@H](C3=CC=C4CCCS(=O)(=O)C4=C3)C(C)C)N=CN=C2N1 |o1:12|,273.0,65.0,3.1,4.36,202.0,ASAP-0011446,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(N)=O)N=C1)N2)C1=CC=C2CCCS(=O)(=O)C2=C1 |o1:3|,115.0,335.0,2.0,0.719,96.0,ASAP-0011432,Train
CNC(=O)[C@@H](C)N1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CC(F)=CC=C2C1=O,11.0,387.0,1.6,1.6,60.0,ASAP-0011528,Train
CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CC#N)C2=CC(Cl)=CC=C2C1=O,37.0,349.0,1.1,0.317,46.0,ASAP-0011430,Train
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CCN1CCOCC1)C(=O)C1=CC=C(F)C=C12,96.0,392.0,1.4,9.99,165.0,ASAP-0011445,Train
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=CNN=C1)C(=O)C1=CC=C(F)C=C12,27.0,,1.8,2.07,672.0,ASAP-0011485,Train
CNC(=O)C1(N2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3C)C3=CC(F)=CC=C3C2=O)CC1,15.0,,1.2,1.42,43.0,ASAP-0011359,Train
CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CN2C=CN=N2)C2=CC(F)=CC=C2C1=O,11.0,,0.5,0.46,12.0,ASAP-0011358,Train
CCNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CC(F)=CC=C2C1=O,65.0,,1.5,2.79,232.0,ASAP-0011343,Train
CNCC1=CC(C2=CC3=C(N[C@H](C4=CC=C5CCNS(=O)(=O)C5=C4)C(C)C)N=CN=C3N2)=CO1 |&1:11|,46.0,372.0,1.9,1.2,42.0,ASAP-0011243,Train
CC(C)[C@H](NC1=NC=NC2=C1C(C(=O)NC1CC1)=CN2)C1=CC=C2CCCS(=O)(=O)C2=C1 |o1:3|,5.0,19.0,3.0,1.27,42.0,ASAP-0011247,Train
CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CS(C)(=O)=O)C2=CC(F)=CC=C2C1=O,21.0,,0.4,0.48,9.0,ASAP-0011414,Train
CC1CCC2(CC1)CCN(C(=O)CC1=CN=CC3=CC=CC=C13)C2,346.0,385.0,3.8,18.2,226.0,ASAP-0011408,Train
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC(=O)NC1CCC1)C(=O)C1=CC=C(Cl)C=C12,780.0,362.0,2.5,6.29,961.0,ASAP-0011185,Train
CNCC1=CC(C2=CC3=C(N[C@H](C4=CC=C5CCCS(=O)(=O)C5=C4)C(C)C)N=CN=C3N2)=CO1 |o1:11|,133.0,345.0,2.2,2.61,54.0,ASAP-0011176,Train
CNC(=O)C1=CNC2=NC=NC(N[C@H](C3=CC=C4CCCS(=O)(=O)C4=C3)C(C)C)=C12 |o1:13|,108.0,204.0,2.6,0.857,113.0,ASAP-0011156,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=C(C#N)N(C)N=C1)N2)C1=CC=C2CCCS(=O)(=O)C2=C1 |o1:3|,935.0,22.0,3.3,4.33,311.0,ASAP-0011144,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=C(C#N)N(C)N=C1)N2)C1=CC=C2CCCS(=O)(=O)C2=C1 |o1:3|,516.0,26.0,3.7,1.82,709.0,ASAP-0011147,Train
CNC(=O)C1=CNC2=NC=NC(N[C@H](C3=CC=C4CCCS(=O)(=O)C4=C3)C(C)C)=C12 |o1:13|,258.0,336.0,2.7,1.61,770.0,ASAP-0011153,Train
CNC(=O)CN1C=C(C2=CC3=C(N[C@H](C4=CC=C5CCCS(=O)(=O)C5=C4)C(C)C)N=CN=C3N2)C=N1 |o1:13|,92.0,323.0,2.4,0.396,111.0,ASAP-0011171,Train
CC(C)(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(N)=O)N=C1)N2)C1=CC=C2OCCOC2=N1 |o1:4|,27.0,372.0,2.7,1.02,10.0,ASAP-0011159,Train
CC(C)[C@H](NC1=NC=NC2=C1C(C(=O)NC1CC1)=CN2)C1=CC=C2CCCS(=O)(=O)C2=C1 |o1:3|,409.0,216.0,3.2,2.97,1740.0,ASAP-0011207,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=C(C#N)N(C)N=C1)N2)C1=CC=C2OCC(=O)NC2=N1 |o1:3|,51.0,28.0,3.7,9.64,189.0,ASAP-0011180,Train
CNC(=O)CN1C=C(C2=CC3=C(N[C@H](C4=CC=C5CCCS(=O)(=O)C5=C4)C(C)C)N=CN=C3N2)C=N1 |o1:13|,237.0,294.0,2.3,0.916,44.0,ASAP-0011184,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(C)N=C1)N2)C1=CC=C2CCNS(=O)(=O)C2=C1 |&1:3|,120.0,105.0,3.2,1.58,87.0,ASAP-0011192,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C(=O)N[C@@H]1CCN(C)C1)N2)C1=CC=C2CCCS(=O)(=O)C2=C1 |o1:3|,3.0,366.0,1.4,0.707,3.0,ASAP-0011196,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C(=O)N[C@@H]1CCN(C)C1)N2)C1=CC=C2CCCS(=O)(=O)C2=C1 |o1:3|,20.0,392.0,1.6,2.94,11.0,ASAP-0011198,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CC=C3N=NN(C)C3=C1)N2)C1=CC=C2CCCS(=O)(=O)C2=C1 |&1:3|,752.0,6.0,3.4,0.827,219.0,ASAP-0011201,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN3C=NC=C3C=C1)N2)C1=CC=C2CCCS(=O)(=O)C2=C1 |&1:3|,210.0,14.0,4.0,0.56,170.0,ASAP-0011215,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=C(C#N)N(C)N=C1)N2)C1=CC=C2OCC(=O)NC2=N1 |o1:3|,137.0,28.0,3.7,9.35,131.0,ASAP-0011177,Train
CC(C)(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(N)=O)N=C1)N2)C1=CC=C2OCCOC2=N1 |o1:4|,42.0,390.0,2.9,1.53,30.0,ASAP-0011162,Train
CN1N=CC(C2=CC3=C(N[C@H](C4=CC=C5OCCOC5=N4)C(C)(C)C)N=CN=C3N2)=C1C#N |o1:10|,283.0,24.0,3.3,14.0,226.0,ASAP-0011221,Train
CNCC1=CC(C2=CC3=C(N[C@H](C4=CC=C5CCCS(=O)(=O)C5=C4)C(C)C)N=CN=C3N2)=CO1 |o1:11|,67.0,358.0,2.1,0.483,40.0,ASAP-0011169,Train
CNC(=O)C1=CC2=C(N[C@H](C3=CC=C4OCC(=O)NC4=C3)C(C)C)N=CN=C2N1 |o1:9|,175.0,380.0,2.9,1.21,33.0,ASAP-0011219,Train
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC(=O)NCC1(F)CC1)C(=O)C1=CC=C(F)C=C12,122.0,,1.7,2.4,486.0,ASAP-0011125,Train
CCNC(=O)C1=CC2=C(N[C@H](C3=CC=C4CCNS(=O)(=O)C4=C3)C(C)C)N=CN=C2N1 |&1:10|,85.0,344.0,2.6,1.96,45.0,ASAP-0011076,Train
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC(=O)NCC1CC1)C(=O)C1=CC=C(F)C=C12,293.0,370.0,1.9,2.7,832.0,ASAP-0011059,Train
CCNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CC(Cl)=CC=C2C1=O,80.0,377.0,1.8,2.1,397.0,ASAP-0011052,Train
CC(C)[C@@H](NC1=NC=NC2=C1C=C(C1=C(C#N)N(C)N=C1)N2)C1=CC=C2OCCOC2=C1,47.0,20.0,3.4,5.11,129.0,ASAP-0011033,Train
CN1C(=O)C2=CC=C(Cl)C=C2[C@]12CCCN(C1=CN=CC3=CC=CC=C13)C2=O |&1:11|,16.0,376.0,1.5,8.13,43.0,ASAP-0011036,Train
CC1=CC=CC=C1OCC(=O)NC1=CN=CC(C2=CN=C3NC=CC3=C2)=C1,113.0,6.0,,2.06,,ASAP-0010877,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=C(C#N)N(C)N=C1)N2)C1=CC=C2OCCOC2=C1,706.0,15.0,3.3,5.56,257.0,ASAP-0010980,Train
CC(C)[C@H](NC1=NC=NC(N)=C1Cl)C1=CC=C2CCCS(=O)(=O)C2=C1 |&1:3|,79.0,,2.4,10.1,204.0,ASAP-0010739,Train
CN[C@H](C)CN1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC(Cl)=CC=C2C1=O |&1:7|,14.0,375.0,0.8,1.76,48.0,ASAP-0010740,Train
COC1=CC=C([C@H](NC(=O)C2=C3C=CNC3=NC=N2)C(C)C2=NN=NN2)C=C1 |&1:6|,2.0,,0.0,1.13,1.0,ASAP-0010744,Train
CNCC1=CC(C2=CC3=C(N[C@H](C4=CC=C5CCCS(=O)(=O)C5=C4)C(C)C)N=CN=C3N2)=CO1 |&1:11|,57.0,321.0,2.1,1.61,52.0,ASAP-0010745,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=C(C#N)N(C)N=C1)N2)C1=CC=C2OCCOC2=N1 |o1:3|,17.0,53.0,3.7,13.7,81.0,ASAP-0010715,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=C(C#N)N(C)N=C1)N2)C1=CC=C2OCCOC2=N1 |o1:3|,369.0,50.0,3.9,14.6,371.0,ASAP-0010716,Train
CNC(=O)CN1C=C(C2=CC3=C(N[C@H](C4=CC=C5CCCS(=O)(=O)C5=C4)C(C)C)N=CN=C3N2)C=N1 |&1:13|,94.0,306.0,2.4,0.47,77.0,ASAP-0010723,Train
CO[C@@H](C)CN1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC(Cl)=CC=C2C1=O |o1:7|,114.0,376.0,2.2,8.5,557.0,ASAP-0010712,Train
CCNC(=O)C1=CC2=C(N[C@H](C3=CC=C4CCCS(=O)(=O)C4=C3)C(C)C)N=CN=C2N1 |&1:10|,108.0,336.0,2.8,0.7,85.0,ASAP-0008711,Train
CNC(=O)C1=CC2=C(N[C@H](C3=CC=C4CCCS(=O)(=O)C4=C3)C(C)C)N=CN=C2N1 |&1:9|,77.0,369.0,2.4,0.46,46.0,ASAP-0008685,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(N)=O)N=C1)N2)C1=CC=C2CCCS(=O)(=O)C2=C1 |&1:3|,116.0,341.0,1.9,0.32,61.0,ASAP-0008679,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(C)N=C1)N2)C1=CC=C2CCCS(=O)(=O)C2=C1 |&1:3|,141.0,94.0,3.3,1.73,155.0,ASAP-0008678,Train
CC(C)[C@H](NC1=NC=NC2=C1C=CN2)C1=CC=C2CCCS(=O)(=O)C2=C1 |o1:3|,21.0,386.0,2.5,3.55,55.0,ASAP-0008676,Train
CC(C)[C@H](NC1=NC=NC2=C1C=CN2)C1=CC=C2CCCS(=O)(=O)C2=C1 |o1:3|,57.0,374.0,2.7,5.5,207.0,ASAP-0008674,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(=O)N(C)C)N=C1)N2)C1=CC=C2CCCS(=O)(=O)C2=C1 |&1:3|,106.0,38.0,2.1,0.67,68.0,ASAP-0008668,Train
CNC(=O)C1=CNC2=NC=NC(N[C@H](C3=CC=C4CCCS(=O)(=O)C4=C3)C(C)C)=C12 |&1:13|,131.0,390.0,2.5,2.23,192.0,ASAP-0008641,Train
CNC(=O)C1=CNC2=NC=NC(N[C@H](C3=CC=C4OCC(=O)NC4=C3)C(C)C)=C12 |&1:13|,86.0,28.0,3.2,4.26,113.0,ASAP-0008637,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=C(C#N)N(C)N=C1)N2)C1=CC=C2CCCS(=O)(=O)C2=C1 |&1:3|,490.0,34.0,3.6,1.97,440.0,ASAP-0008651,Train
COCCNC(=O)C1=CNC2=NC=NC(N[C@H](C3=CC=C4CCCS(=O)(=O)C4=C3)C(C)C)=C12 |&1:16|,540.0,378.0,2.8,1.62,888.0,ASAP-0008650,Train
CC(C)(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(N)=O)N=C1)N2)C1=CC=C2OCCOC2=N1 |&1:4|,36.0,48.0,2.7,0.822,31.0,ASAP-0008648,Train
CC(C)[C@H](NC1=NC=NC2=C1C(C(=O)NC1CC1)=CN2)C1=CC=C2CCCS(=O)(=O)C2=C1 |&1:3|,29.0,257.0,3.1,2.46,234.0,ASAP-0008647,Train
CN1N=CC(C2=CC3=C(N[C@H](C4=CC=C5OCCOC5=N4)C(C)(C)C)N=CN=C3N2)=C1C#N |&1:10|,81.0,24.0,2.7,13.5,209.0,ASAP-0008645,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=C(C#N)N(C)N=C1)N2)C1=CC=C2OCC(=O)NC2=N1 |&1:3|,70.0,29.0,3.7,9.83,145.0,ASAP-0008644,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(N)=O)N=C1)N2)C1=CC=C2OCCOC2=N1 |&1:3|,14.0,385.0,2.4,2.46,12.0,ASAP-0008646,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(N)=O)N=C1)N2)C1=CC=C2OCC(=O)NC2=C1 |&1:3|,17.0,25.0,2.5,1.36,11.0,ASAP-0008621,Train
CNC(=O)CN1C=C(C2=CC3=C(N[C@H](C4=CC=C5OCCOC5=C4)C(C)C)N=CN=C3N2)C=N1 |&1:13|,119.0,289.0,2.9,1.94,47.0,ASAP-0008565,Train
CNC(=O)C1=CC2=C(N[C@H](C3=CC=C4OCC(=O)NC4=C3)C(C)C)N=CN=C2N1 |&1:9|,52.0,372.0,2.8,0.873,20.0,ASAP-0008571,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=C(C#N)N(C)N=C1)N2)C1=CC=C2OCC(=O)NC2=C1 |&1:3|,100.0,69.0,4.1,3.07,177.0,ASAP-0008576,Train
CC(C)(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(N)=O)N=C1)N2)C1=CC=C2OCCOC2=C1 |&1:4|,133.0,195.0,3.2,1.66,47.0,ASAP-0008581,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CCC(N)=O)N=C1)N2)C1=CC=C2OCCOC2=C1 |&1:3|,99.0,236.0,3.0,1.46,62.0,ASAP-0008482,Train
CN1N=CC(C2=CC3=C(N[C@H](C4=CC=C5OCCOC5=C4)C(C)(C)C)N=CN=C3N2)=C1C#N |&1:10|,85.0,25.0,2.9,2.79,199.0,ASAP-0008484,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(=O)N(C)C)N=C1)N2)C1=CC=C2OCCOC2=C1 |&1:3|,142.0,210.0,2.3,1.14,59.0,ASAP-0008485,Train
CC(C)[C@H](NC1=NC=NC2=C1C=CN2)C1=CC=C2OCC(=O)NC2=C1 |o1:3|,31.0,374.0,2.2,8.7,80.0,ASAP-0008431,Train
"C[C@H](C(=O)O)[C@H](NC(=O)C1=NC=NC2=C1C=CN2)C1=CC=C(Br)C=C1 |&1:1,&2:5|",5.0,386.0,0.5,1.4,4.0,ASAP-0008445,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(N)=O)N=C1)N2)C1=CC=C2OCCOC2=C1 |o1:3|,238.0,332.0,2.9,1.87,42.0,ASAP-0008450,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(N)=O)N=C1)N2)C1=CC=C2OCCOC2=C1 |o1:3|,47.0,280.0,2.9,1.09,16.0,ASAP-0008449,Train
CC(C)[C@H](NC1=NC=NC2=C1C=CN2)C1=CC=C2OCC(=O)NC2=C1 |o1:3|,10.0,371.0,1.8,3.4,37.0,ASAP-0008430,Train
CCNC(=O)C1=CC2=C(N[C@H](C3=CC=C4OCCOC4=C3)C(C)C)N=CN=C2N1 |&1:10|,85.0,72.0,3.0,2.41,88.0,ASAP-0008444,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=C(C#N)N(C)N=C1)N2)C1=CC=C2OCCOC2=N1 |&1:3|,56.0,89.0,3.4,12.8,139.0,ASAP-0008418,Train
CC(C)[C@H](NC1=NC=NC2=C1C(C(N)=O)=CN2)C1=CC=C2OCCOC2=C1 |&1:3|,143.0,375.0,3.2,11.1,142.0,ASAP-0008399,Train
CNC(=O)C1=CNC2=NC=NC(N[C@H](C3=CC=C4OCCOC4=C3)C(C)C)=C12 |&1:13|,79.0,319.0,3.6,16.2,88.0,ASAP-0008406,Train
COC1=CC=C([C@H](CC2=NN=NN2)NC(=O)C2=NC=NC3=C2C=CN3)C=C1 |&1:6|,5.0,395.0,-0.1,1.39,0.0,ASAP-0008340,Train
CNC(=O)C1=CC2=C(N[C@H](C3=CC=C4OCCOC4=C3)C(C)C)N=CN=C2N1 |&1:9|,79.0,380.0,2.76,1.96,55.0,ASAP-0008348,Train
CC(C)[C@H](NC1=NC=NC2=C1C=CN2)C1=CC=C2CCCS(=O)(=O)C2=C1 |&1:3|,37.0,385.0,2.5,3.3,138.0,ASAP-0008327,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(N)=O)N=C1)N2)C1=CC=C2OCCOC2=C1 |&1:3|,99.0,345.0,0.9,0.9,41.0,ASAP-0008288,Train
CC(C)[C@H](NC1=NC=NC2=C1C=CN2)C1=CC=C2OCCOC2=C1 |o1:3|,64.0,374.0,3.0,31.5,1680.0,ASAP-0008279,Train
CC(C)[C@H](NC1=NC=NC2=C1C=CN2)C1=CC=C2OCCOC2=N1 |&1:3|,31.0,391.0,2.8,20.7,170.0,ASAP-0008270,Train
CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=C(C#N)N(C)N=C1)N2)C1=CC=C2OCCOC2=C1 |&1:3|,74.0,17.0,3.0,4.2,218.0,ASAP-0008275,Train
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC(=O)NCC1=NN(C)C=C1)C(=O)C1=CC=C(Cl)C=C12,519.0,382.0,1.8,1.51,398.0,ASAP-0000775,Train
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC(=O)NCC1=CC=NN1C)C(=O)C1=CC=C(Cl)C=C12,364.0,375.0,2.0,0.844,365.0,ASAP-0000774,Train
CC(C)NC[C@H](O)COC1=CC=C(CC(N)=O)C=C1 |&1:5|,,,,0.7,,ASAP-0000767,Train
C[C@H](C(=O)O)C1=CC=CC(C(=O)C2=CC=CC=C2)=C1 |&1:1|,,,,14.6,,ASAP-0000768,Train
"C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)C1=CC=NC2=CC=C(OC)C=C12 |a:2,7,9,10|",,,,13.9,,ASAP-0000769,Train
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,,,,0.6,,ASAP-0000770,Train
"CNC(=O)CN1C[C@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@H]2CC2CC2)C2=CC(Cl)=CC=C2C1=O |o1:7,22|",83.0,372.0,2.3,1.73,77.0,ASAP-0000738,Train
CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CC(Cl)=CC=C2C1=O,23.0,378.0,1.94,2.7,75.0,ASAP-0000733,Train
"O=C(NC1=C2NC=C(C(=O)N[C@H]3C4=CC=CC=C4C[C@H]3C(=O)O)C2=CC=C1)NC1CC1 |&1:11,19|",6.0,,-0.05,1.8,4.0,ASAP-0000627,Train
COC1=CC=C([C@H](CC(=O)O)NC(=O)C2=NC=NC3=C2C=CN3)C=C1 |&1:6|,7.0,,-0.38,1.7,2.0,ASAP-0000591,Train
"CNC(=O)CN1C[C@]2(CCN(C3=CN=CC4=CC=C(OC[C@H](O)CN(C)C)C=C34)C2=O)C2=CC(Cl)=CC=C2C1=O |&1:7,&2:21|",8.0,383.0,0.19,1.4,2.0,ASAP-0000528,Train
CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CC=CC=C2C1=O,3.0,391.0,0.7,1.1,17.0,ASAP-0000541,Train
COC1=CC=C2C(=C1)CCN(C1=NC=NC3=C1C=CN3)[C@H]2C(C)C |&1:20|,60.0,14.0,4.33,7.0,321.0,ASAP-0000502,Train
CC(C)[C@H](NC1=NC=NC2=C1C=CN2)C1=CC=C2OCCOC2=C1 |&1:3|,50.0,224.0,3.2,26.8,340.0,ASAP-0000450,Train
CC(C)[C@H](CO)NC1=NC=NC2=C1C=CN2,6.0,,1.69,13.1,10.0,ASAP-0000453,Train
CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=C(C=CC(F)=C2)C1=O,1.0,,1.07,1.7,23.0,ASAP-0000272,Train
C=CC(=O)NC1=CC=CC(N(CC2=CC=CC(Cl)=C2)C(=O)CC2=CN=CC3=CC=CC=C23)=C1,1070.0,24.7,3.8,8.0,2380.0,ASAP-0000175,Train
O=C(O)C[C@H](NC(=O)C1=NC=NC2=C1C=CN2)C1=CC=C(Br)C=C1 |&1:4|,6.0,,0.22,2.6,1.0,ASAP-0000136,Train
O=C(NC1=CC=CC=C1)NC1=CC=C(C(=O)NC2C3=C(CC2C(=O)O)C(O)=CC=C3)C=C1,9.0,319.0,0.12,0.7,2.0,ASAP-0000132,Train
C=CC(=O)N1CCCC2=CC=C(N(CC3=CC=CC(C(F)(F)F)=C3)C(=O)CC3=CN=CC4=CC=CC=C34)C=C21,614.0,,,,2150.0,ASAP-0022458,Train
C=CC(=O)N1CCCC2=CC=C(N(CC3=CC=CC(Cl)=C3)C(=O)CC3=CN=CC4=C(F)C=CC=C34)C=C21,752.0,,,,1920.0,ASAP-0022456,Train
C=CC(=O)N1CCCC2=CC=C(N(C(=O)CC3=CN=CC4=CC=CC=C34)N(C)C3=CC=CC(Cl)=C3)C=C21,1380.0,,,,1760.0,ASAP-0022459,Train
CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C21,,,,,169.0,ASAP-0000689,Train
CC(C)NC[C@H](O)COC1=CC=CC2=CC=CC=C12 |&1:5|,25.5,,,,63.0,ASAP-0000690,Train
O=C(O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,216.0,,,,386.0,ASAP-0000691,Train
NCC1=CC(Cl)=CC(C(=O)NC2=CC=C3CNCC3=C2)=C1,,,2.0,,,ASAP-0023299,Train
COC(=O)NC1=NC2=CC=C(C(=O)C3=CC=CC=C3)C=C2N1,,,2.9,,,ASAP-0000688,Train
CC1=NC=CN1C[C@H]1CCC2=C(C1=O)C1=CC=CC=C1N2C |&1:7|,,127.0,,,,ASAP-0000639,Train
CC(C)[C@H]1C2=C(CCN1C(=O)CC1=CN=CC3=CC=CC=C13)SC=C2 |o1:3|,639.0,22.0,3.6,21.8,659.0,ASAP-0031558,Test
CC(C)C1(C)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,242.0,173.0,3.7,19.4,568.0,ASAP-0031372,Test
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2=C(C=CS2)C12CCC2,463.0,245.0,3.4,18.9,675.0,ASAP-0031411,Test
CC1(CC(F)(F)F)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,177.0,370.0,3.0,22.6,414.0,ASAP-0031442,Test
"CCC1=CC=C([C@H]2C[C@H](C)CCN2C(=O)CC2=CN=CC3=CC=CC=C23)O1 |o1:6,8|",690.0,155.0,4.3,14.2,812.0,ASAP-0031187,Test
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2=C(C1)N=CS2,10.8,395.0,1.6,21.2,146.0,ASAP-0031242,Test
CC1=CN=CC(CC(=O)N2CCC3=C(C=CS3)C2)=C1,10.2,395.0,2.2,34.5,238.0,ASAP-0031213,Test
CC(C)C1(F)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,111.0,387.0,2.8,21.8,705.0,ASAP-0031146,Test
COCC1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,23.8,388.0,1.5,28.1,270.0,ASAP-0030055,Test
"O=C1C2=CC=C(Cl)C=C2[C@@]2(CN1CC1=NNC=C1)C(=O)N(C1=CN=CC3=CC=CC=C13)C[C@@H]2CNC1=NN=C(C(F)(F)F)O1 |a:9,32|",86.3,188.0,3.2,0.204,85.3,ASAP-0029987,Test
"O=C1C2=CC=C(Cl)C=C2[C@@]2(CN1CC1=NNC=C1)C(=O)N(C1=CN=CC3=CC=CC=C13)C[C@@H]2CNC1=NN=CS1 |a:9,32|",86.1,376.0,1.8,0.0725,86.6,ASAP-0029984,Test
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC(C(F)(F)F)CC1,78.5,391.0,2.2,25.3,858.0,ASAP-0029947,Test
"CC1=NC=CC(CN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3CNC3=NN=CO3)C3=CC(Cl)=CC=C3C2=O)=N1 |a:9,24|",38.6,378.0,1.4,0.432,117.0,ASAP-0029694,Test
CCC1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,82.6,396.0,2.8,24.9,473.0,ASAP-0029657,Test
"CC1=NC=CC(CN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3CNC3=NN=C(C(F)(F)F)O3)C3=CC(Cl)=CC=C3C2=O)=N1 |a:9,24|",97.7,230.0,3.0,0.918,197.0,ASAP-0029741,Test
"C[C@@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)[C@H](C)C1 |a:1,18|",128.0,380.0,2.6,24.8,501.0,ASAP-0029738,Test
CC1(C)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,44.6,389.0,2.6,26.8,111.0,ASAP-0029707,Test
CC(C)C1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,218.0,378.0,3.2,21.4,783.0,ASAP-0029604,Test
"CC1=NC=CC(CN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3CNC3=NN=C(C)O3)C3=CC(Cl)=CC=C3C2=O)=N1 |a:9,24|",13.4,362.0,1.6,0.566,112.0,ASAP-0029643,Test
"C[C@H]1C[C@@H](C)N(C(=O)CC2=CN=CC3=CC=CC=C23)[C@@H](C)C1 |a:1,3,19|",382.0,400.0,3.1,22.5,876.0,ASAP-0029634,Test
"CC1=NC=CC(CN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3CNC3=NN=CS3)C3=CC(Cl)=CC=C3C2=O)=N1 |a:9,24|",80.3,392.0,1.7,0.636,160.0,ASAP-0029560,Test
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC(C(F)F)CC1,34.5,397.0,1.9,24.9,129.0,ASAP-0029539,Test
CC(F)(F)C1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,72.6,398.0,2.2,23.7,220.0,ASAP-0029423,Test
CC(C)CC1(C)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,712.0,238.0,3.9,15.4,393.0,ASAP-0029287,Test
O=C(CC1=CN=CC2=CC=CC=C12)N(CC1=CC=CC(Cl)=C1)C1=CC=C2N=CNC2=C1,368.0,54.0,1.8,5.94,1330.0,ASAP-0028999,Test
COC1=CC=C(N(CC2=CC=CC(Cl)=C2)C(=O)CC2=CN=CC=C2C)C=C1,789.0,104.0,3.9,14.4,887.0,ASAP-0028832,Test
C[C@H]1C2=C(CCN1C(=O)CC1=CN=CC3=CC=CC=C13)SC=C2 |o1:1|,274.0,381.0,2.9,28.7,793.0,ASAP-0028820,Test
C[C@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |&1:1|,,382.0,1.7,28.7,94.6,ASAP-0028829,Test
C[C@H]1CCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:1|,,389.0,1.3,32.1,49.3,ASAP-0028830,Test
CC1=NC2=CC=C(N(CC3=CC=CC(Cl)=C3)C(=O)CC3=CN=CC4=CC=CC=C34)C=C2N1,498.0,56.0,3.9,5.85,1020.0,ASAP-0028818,Test
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCN2N=CC=C2C1,103.0,386.0,1.0,19.4,583.0,ASAP-0028833,Test
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2=C(Cl)C=CC=C2C1,423.0,26.0,3.7,23.9,1470.0,ASAP-0028823,Test
O=C(CC1=CN=CC2=CC=CC=C12)N1CCN2N=CC=C2C1,,389.0,1.2,19.4,104.0,ASAP-0028815,Test
C[C@H]1C2=C(CCN1C(=O)CC1=CN=CC3=CC=CC=C13)SC=C2 |o1:1|,273.0,387.0,2.9,31.9,1680.0,ASAP-0028819,Test
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC1,,372.0,0.9,27.3,15.6,ASAP-0028810,Test
C[C@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CCO1 |&1:1|,21.7,383.0,1.1,28.6,287.0,ASAP-0028872,Test
CC1CN(C(=O)CC2=CN=CC3=CC=CC=C23)C1,,375.0,1.3,34.6,62.6,ASAP-0028866,Test
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCOCC1,,387.0,0.8,27.9,63.6,ASAP-0028843,Test
CN(C)C(=O)CC1=CN=CC2=CC=CC=C12,,380.0,0.9,32.2,,ASAP-0028890,Test
C[C@H]1CCOCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:1|,,387.0,1.1,34.1,114.0,ASAP-0028889,Test
C[C@H]1CN(C(=O)CC2=CN=CC3=CC=CC=C23)CCCO1 |&1:1|,18.2,377.0,1.1,30.5,274.0,ASAP-0028881,Test
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCCC1,,372.0,1.8,30.3,180.0,ASAP-0028867,Test
CC1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,28.5,364.0,2.2,29.4,402.0,ASAP-0028856,Test
CN1C=NC2=C1CCN(C(=O)CC1=CN=CC3=CC=CC=C13)C2,,384.0,0.9,5.31,118.0,ASAP-0028855,Test
CC1=NC2=C(CCN(C(=O)CC3=CN=CC4=CC=CC=C34)C2)N1C,13.1,374.0,0.9,4.65,146.0,ASAP-0028844,Test
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC1,,378.0,1.2,35.6,29.3,ASAP-0028841,Test
CC[C@H]1C2=C(CCN1C(=O)CC1=CN=CC3=CC=CC=C13)SC=C2 |o1:2|,754.0,359.0,3.3,29.0,1980.0,ASAP-0028838,Test
CC[C@H]1C2=C(CCN1C(=O)CC1=CN=CC3=CC=CC=C13)SC=C2 |o1:2|,753.0,356.0,3.3,35.5,532.0,ASAP-0028837,Test
C[C@H]1CN(C(=O)CC2=CN=CC3=CC=CC=C23)CCO1 |&1:1|,,383.0,1.0,27.3,54.5,ASAP-0028804,Test
O=C(CC1=CN=CC2=CC=CC=C12)N(CC1=CC=CC(Cl)=C1)C1=CC=C2C=CNC2=C1,271.0,7.0,3.9,1.3,699.0,ASAP-0028002,Test
COC1=CC=C(N(CC2=CC=CC(Cl)=C2)C(=O)CC2=CN=CC(C)=C2)C=C1,216.0,88.0,3.8,22.7,891.0,ASAP-0028001,Test
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2=C(C=CS2)C1,65.5,365.0,2.6,31.5,1330.0,ASAP-0027976,Test
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCCCC1,27.8,344.0,2.1,26.9,495.0,ASAP-0027997,Test
C[C@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |&1:1|,34.3,379.0,2.3,28.8,489.0,ASAP-0028004,Test
C[C@H]1COCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |&1:1|,,354.0,1.3,33.5,209.0,ASAP-0027927,Test
C[C@H]1CCCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:1|,14.5,380.0,2.2,25.2,299.0,ASAP-0028012,Test
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2=C(C1)N=CN2,11.7,360.0,1.0,1.77,58.1,ASAP-0027975,Test
C[C@H]1COCCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:1|,,368.0,1.1,25.8,84.4,ASAP-0027948,Test
C[C@H]1CCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:1|,,352.0,1.7,26.9,95.1,ASAP-0027930,Test
O=C(CC1=CN=CC2=CC=CC=C12)N1CCOCC1,,365.0,0.6,34.0,,ASAP-0027942,Test
COC1=CC=C(N(CC2=CC=CC(Cl)=C2)C(=O)CC2=CC=CN=C2)C=C1,280.0,172.0,3.5,26.5,753.0,ASAP-0027924,Test
C[C@H]1CCCCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:1|,88.9,372.0,2.5,34.3,583.0,ASAP-0027949,Test
C[C@H]1CCCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |&1:1|,163.0,348.0,2.5,26.5,1140.0,ASAP-0027969,Test
C[C@H]1COCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:1|,,375.0,1.0,33.1,26.4,ASAP-0027986,Test
C[C@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1 |&1:1|,96.6,350.0,2.6,29.0,876.0,ASAP-0027994,Test
"O=C1C2=CC=C(Cl)C=C2[C@@]2(CN1CC1CNC1)C(=O)N(C1=CN=CC3=CC=CC=C13)C[C@@H]2CNC1=NC=CS1 |a:9,31|",,379.0,0.8,0.464,14.6,ASAP-0027780,Test
CC1=NC2=NC=NN2C(SC2=NN=C(C3=CC=C(Cl)C=C3)N2C)=C1,45.5,355.0,1.4,0.0547,38.3,ASAP-0023179,Test
CC1=NN=C(SC2=CC(C3=CC=CC=C3)=NC3=NC=NN23)N1C,66.9,354.0,1.0,0.0737,49.6,ASAP-0022922,Test
"CCS(=O)(=O)N[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC(=O)NC)C(=O)C1=CC=C(Cl)C=C12 |a:6,21|",82.4,297.0,1.3,1.03,43.5,ASAP-0021174,Test
"CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2NC(C)=O)C2=CC(Cl)=CC=C2C1=O |a:7,22|",80.9,383.0,1.2,0.403,15.8,ASAP-0020941,Test
"O=C1C2=CC=C(Cl)C=C2[C@@]2(CN1CC1=CC=NN=C1)C(=O)N(C1=CN=CC3=CC=CC=C13)C[C@@H]2CNC1=NN=CS1 |a:9,33|",33.6,326.0,1.2,0.555,42.5,ASAP-0017647,Test
"CNC(=O)CN1C[C@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@H]2OCC2CC2)C2=CC(Cl)=CC=C2C1=O |&1:7,22|",24.4,24.0,2.3,1.45,69.6,ASAP-0017685,Test
"COC(=O)N[C@H](C(=O)N1C[C@H](C(F)(F)F)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C(C)(C)C |a:5,10,16,20,24|",,389.0,0.9,0.457,12.6,ASAP-0017714,Test
"CCO[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC(=O)NC)C(=O)C1=CC=C(Cl)C=C12 |&1:3,18|",18.8,18.0,1.9,3.52,54.5,ASAP-0017386,Test
"O=C1C2=CC=C(Cl)C=C2[C@@]2(CN1CC1=NN=CO1)C(=O)N(C1=CN=CC3=CC=CC=C13)C[C@@H]2CNC1=NC=NC=N1 |a:9,32|",43.4,259.0,0.9,0.409,19.2,ASAP-0017058,Test
"COC(=O)N[C@H](C(=O)N1C[C@H](C(F)(F)F)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C(C)(C)C |a:5,10,16,24,o1:20|",17.0,398.0,0.3,0.894,,ASAP-0016973,Test
"CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2NCC2CC2)C2=CC(Cl)=CC=C2C1=O |a:7,22|",48.0,376.0,2.1,1.44,32.0,ASAP-0016902,Test
"COC(=O)N[C@H](C(=O)N1C[C@H](C(F)(F)F)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C(C)(C)C |a:5,10,16,24,o1:20|",,389.0,0.7,0.554,,ASAP-0016974,Test
"CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2NS(C)(=O)=O)C2=CC(Cl)=CC=C2C1=O |a:7,22|",60.5,394.0,1.0,0.42,12.4,ASAP-0016838,Test
"CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2NC)C2=CC(Cl)=CC=C2C1=O |a:7,22|",10.7,374.0,1.3,0.857,15.4,ASAP-0016592,Test
"C[C@H]1CN(CCN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3C)C3=CC(Cl)=CC=C3C2=O)C[C@@H](C)O1 |a:1,8,23,35|",314.0,372.0,2.3,22.8,233.0,ASAP-0016591,Test
"CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2COCC2CC2)C2=CC(Cl)=CC=C2C1=O |a:7,22|",18.1,309.0,2.4,2.59,2.96,ASAP-0016541,Test
"CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2NC(C)C)C2=CC(Cl)=CC=C2C1=O |a:7,22|",48.2,248.0,1.8,1.73,33.7,ASAP-0016543,Test
"O=C1C2=CC=C(Cl)C=C2[C@@]2(CN1CC1=CC=NN=C1)C(=O)N(C1=CN=CC3=CC=CC=C13)C[C@@H]2CNC1=CC=NC=N1 |a:9,33|",21.7,330.0,1.4,0.819,17.2,ASAP-0016539,Test
"C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CCN1CCC1)C(=O)C1=CC=C(Cl)C=C12 |a:1,16|",12.3,352.0,1.1,4.86,5.43,ASAP-0016542,Test
"CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2N)C2=CC(Cl)=CC=C2C1=O |a:7,22|",7.53,367.0,1.1,0.693,13.8,ASAP-0016508,Test
C=CC(=O)N1CCCC2=CC=C(N(CC3=CC=CC(Cl)=C3)C(=O)CC3=CN=CC4=CC=CC=C34)C=C21,998.0,59.0,4.3,0.518,524.0,ASAP-0016094,Test
"C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(C1CCNCC1)C(=O)C1=CC=C(Cl)C=C12 |a:1,16|",23.0,378.0,0.5,0.525,2.0,ASAP-0015900,Test
"CC1=NN=C(CN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3CNC3=CC=NC=N3)C3=CC(Cl)=CC=C3C2=O)O1 |a:8,23|",105.0,397.0,1.5,0.561,32.0,ASAP-0015906,Test
"O=C1C2=CC=C(Cl)C=C2[C@@]2(CN1CC1COC1)C(=O)N(C1=CN=CC3=CC=CC=C13)C[C@@H]2CNC1=CC=NC=N1 |a:9,31|",39.0,386.0,1.9,0.376,21.0,ASAP-0015904,Test
"CNCCN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CS(=O)(=O)N(C)C)C2=CC(Cl)=CC=C2C1=O |a:6,21|",8.0,315.0,0.6,1.57,2.41,ASAP-0015777,Test
"CNCCN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2COCC2CC2)C2=CC(Cl)=CC=C2C1=O |a:6,21|",18.0,370.0,1.1,1.95,0.546,ASAP-0015773,Test
"C[C@H]1CN(CCN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3C)C3=CC(Cl)=CC=C3C2=O)[C@@H](C)CO1 |a:1,8,23,34|",823.0,365.0,2.4,16.7,973.0,ASAP-0015657,Test
"C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CCN1C[C@H]3CC[C@H](C1)O3)C(=O)C1=CC=C(Cl)C=C12 |a:1,16,&1:23,&2:26|",1050.0,334.0,2.4,19.7,796.0,ASAP-0015666,Test
"CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2COC2CCC2)C2=CC(Cl)=CC=C2C1=O |a:7,22|",13.0,367.0,2.6,3.45,24.0,ASAP-0015648,Test
"C[C@@H]1CN(CCN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3C)C3=CC(Cl)=CC=C3C2=O)[C@H](C)CO1 |a:1,8,23,34|",589.0,393.0,2.4,24.0,525.0,ASAP-0015656,Test
"C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CCN1CC(F)(F)C1)C(=O)C1=CC=C(Cl)C=C12 |a:1,16|",309.0,357.0,2.4,21.5,393.0,ASAP-0015660,Test
"C[C@H]1CN(CCN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3C)C3=CC(Cl)=CC=C3C2=O)C[C@H](C)O1 |a:1,8,23,35|",1090.0,324.0,2.6,23.0,573.0,ASAP-0015663,Test
"C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CCN1C[C@H]3C[C@@H]1CO3)C(=O)C1=CC=C(Cl)C=C12 |a:1,16,23,25|",108.0,368.0,1.7,5.57,132.0,ASAP-0015672,Test
"C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CCN1C[C@@H]3COC[C@@H]3C1)C(=O)C1=CC=C(Cl)C=C12 |a:1,16,23,27|",321.0,332.0,1.8,7.02,234.0,ASAP-0015669,Test
"C[C@@H]1CN(CCN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3C)C3=CC(Cl)=CC=C3C2=O)CCO1 |a:1,8,23|",287.0,373.0,2.2,11.7,112.0,ASAP-0015677,Test
"C[C@@H]1CN(CCN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3C)C3=CC(Cl)=CC=C3C2=O)C[C@@H](C)O1 |a:1,8,23,35|",541.0,252.0,2.5,22.5,855.0,ASAP-0015679,Test
"C[C@H]1CN(CCN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3C)C3=CC(Cl)=CC=C3C2=O)CCO1 |a:1,8,23|",331.0,329.0,2.1,14.6,188.0,ASAP-0015514,Test
"C[C@H]1COC[C@@H](C)N1CCN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CC(Cl)=CC=C2C1=O |a:1,5,12,27|",484.0,375.0,2.1,24.6,690.0,ASAP-0015512,Test
"C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CCN1CCOC(C)(C)C1)C(=O)C1=CC=C(Cl)C=C12 |a:1,16|",870.0,334.0,2.3,27.5,534.0,ASAP-0015508,Test
"C[C@@H]1COC[C@@H](C)N1CCN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CC(Cl)=CC=C2C1=O |a:1,5,12,27|",325.0,397.0,2.1,18.3,639.0,ASAP-0015376,Test
"CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CNC2=NN=CS2)C2=CC(Cl)=CC=C2C1=O |a:7,22|",41.0,360.0,1.2,0.7,10.0,ASAP-0015239,Test
"CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CCl)C2=CC(Cl)=CC=C2C1=O |a:7,22|",52.0,,2.1,1.6,105.0,ASAP-0015078,Test
"CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CNC2=NC=NC=N2)C2=CC(Cl)=CC=C2C1=O |a:7,22|",35.0,,1.2,0.3,28.0,ASAP-0015108,Test
"C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CCN1CCC3(COC3)C1)C(=O)C1=CC=C(Cl)C=C12 |a:1,16|",281.0,,1.6,2.3,260.0,ASAP-0015092,Test
"COC[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=CNC=N1)C(=O)C1=CC=C(Cl)C=C12 |a:3,18|",17.0,,2.1,1.0,65.0,ASAP-0014936,Test
"COC[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=NC=CN1)C(=O)C1=CC=C(Cl)C=C12 |a:3,18|",114.0,,2.5,3.5,763.0,ASAP-0014948,Test
"C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=CC=NC=N1)C(=O)C1=CC=C(F)C=C12 |a:1,16|",43.0,376.0,1.5,4.4,488.0,ASAP-0014794,Test
"C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=NC=CO1)C(=O)C1=CC=C(F)C=C12 |a:1,16|",8.0,374.0,1.6,10.5,29.0,ASAP-0014745,Test
"C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=NN(C)N=N1)C(=O)C1=CC=C(F)C=C12 |a:1,16|",16.0,,1.4,5.9,64.0,ASAP-0014758,Test
"C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=NN(C)N=C1)C(=O)C1=CC=C(F)C=C12 |a:1,16|",29.0,,1.7,10.5,106.0,ASAP-0014753,Test
"CC1=NC(CN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3C)C3=CC(F)=CC=C3C2=O)=CO1 |a:7,22|",163.0,,2.0,9.5,211.0,ASAP-0014750,Test
"CC1=NC(CN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3C)C3=CC(F)=CC=C3C2=O)=NO1 |a:7,22|",22.0,,1.6,8.1,37.0,ASAP-0014762,Test
"C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CCN1CCS(=O)(=O)CC1)C(=O)C1=CC=C(Cl)C=C12 |a:1,16|",230.0,384.0,1.6,1.7,672.0,ASAP-0014717,Test
"C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=NN(C)C=N1)C(=O)C1=CC=C(F)C=C12 |a:1,16|",3.0,,1.1,1.3,13.0,ASAP-0014769,Test
"C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=NOC=C1)C(=O)C1=CC=C(F)C=C12 |a:1,16|",53.0,,1.8,12.1,254.0,ASAP-0014764,Test
"C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=NN(C)C=C1)C(=O)C1=CC=C(F)C=C12 |a:1,16|",85.0,,1.1,9.9,80.0,ASAP-0014770,Test
"C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=CN(C)N=C1)C(=O)C1=CC=C(F)C=C12 |a:1,16|",48.0,347.0,1.1,3.9,102.0,ASAP-0014773,Test
"COC[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=CC=NN1)C(=O)C1=CC=C(Cl)C=C12 |a:3,18|",156.0,397.0,2.3,2.6,229.0,ASAP-0014789,Test
"C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CCN1CCCC1=O)C(=O)C1=CC=C(Cl)C=C12 |a:1,16|",406.0,,1.9,2.6,539.0,ASAP-0014632,Test
"CC1=NC=C(CN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3C)C3=CC(F)=CC=C3C2=O)O1 |a:8,23|",143.0,,2.0,5.1,259.0,ASAP-0014619,Test