polaris_dataset.csv

CXSMILES,Molecule Name,Set,pIC50_mers,pIC50_sars,vina_sars,vina_mers
COC[C@]1(C)C(=O)N(C2=CN=CC3=CC=CC=C23)C(=O)N1C |&1:3|,ASAP-0000141,Train,4.19,,-6.9,-6.7
C=C(CN1CCC2=C(C=C(Cl)C=C2)C1C(=O)NC1=CN=CC2=CC=CC=C12)C(N)=O,ASAP-0000142,Train,4.92,5.29,-8.8,-8.9
CNC(=O)CN1C[C@]2(C[C@H](C)N(C3=CN=CC=C3C3CC3)C2=O)C2=C(C=CC(Cl)=C2)C1=O,ASAP-0000143,Train,4.73,,-7.5,-7.8
C=C(CN1CCC2=C(C=C(Cl)C=C2)C1C(=O)NC1=CN=CC2=CC=CC=C12)C(=O)OC,ASAP-0000144,Train,4.9,6.11,-8.4,-7.9
C=C(CN1CCC2=C(C=C(Cl)C=C2)C1C(=O)NC1=CN=CC2=CC=CC=C12)C(=O)O,ASAP-0000145,Train,4.81,5.62,-8.7,-8.6
C=C(CN(C(=O)C1CCOC2=C1C=C(Cl)C=C2)C1=CN=CC2=CC=CC=C12)C(=O)NC1=CC=CC=C1,ASAP-0000146,Train,4.88,6.45,-8.1,-8.8
C=C(CN(C(=O)C1CCOC2=C1C=C(Cl)C=C2)C1=CN=CC2=CC=CC=C12)C(N)=O,ASAP-0000147,Train,4.81,5.56,-7.3,-7.8
CCN1CC2(C1)C(=O)N(C1=CN=CC3=CC=CC=C13)C(=O)N2C,ASAP-0000148,Train,4.54,,-7.3,-7.2
CCOC[C@]1(C)C(=O)N(C2=CN=CC3=CC=CC=C23)C(=O)N1C |&1:4|,ASAP-0000149,Train,8.16,,-6.5,-6.9
CN1C(=O)N(C2=CN=CC3=CC=CC=C23)C(=O)C12CN(CC1=CC=CC=C1)C2,ASAP-0000150,Train,4.84,5.4,-7.5,-9.1
CN1C(=O)N(C2=CN=CC3=CC=CC=C23)C(=O)C12CN(S(C)(=O)=O)C2,ASAP-0000151,Train,4.69,,-7.6,-8.2
CC(=O)N1CC2(C1)C(=O)N(C1=CN=CC3=CC=CC=C13)C(=O)N2C,ASAP-0000152,Train,4.8,,-7.7,-8.1
O=C1N[C@]2(C[C@@H](C3=C(Cl)C=CC=C3)C2)C(=O)N1C1=CN=CC2=CC=CC=C12,ASAP-0000153,Train,6.5,7.84,-8.1,-9.5
CN1CCN(C2=CC=CC=C2NC(=O)CN2CC3=CC=C(Cl)C=C3[C@H](C(=O)NC3=CN=CC4=CC=CC=C34)C2)CC1 |&1:24|,ASAP-0000154,Train,4.99,5.78,-9.2,-9.1
O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCC1=CC=CC(Br)=C1 |&1:12|,ASAP-0000155,Train,4.84,7.35,-9.1,-8.1
O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NC1=CC=C(N2CCOCC2=O)C=C1 |&1:12|,ASAP-0000156,Train,5.05,7.17,-7.9,-8.9
O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCC1=CC=CC=C1 |&1:12|,ASAP-0000157,Train,5.37,7.22,-8.5,-8.8
O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCC1=CC=C(Br)C=C1 |&1:12|,ASAP-0000158,Train,5.45,6.86,-8.4,-8.8
O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCC1=CC(Cl)=CC(Cl)=C1 |&1:12|,ASAP-0000159,Train,5.31,7.16,-8.9,-8.9
O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCC1=CC=C2OCOC2=C1 |&1:12|,ASAP-0000160,Train,5.4,6.95,-9.5,-8.9
O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCC1=CC=C(F)C=C1 |&1:12|,ASAP-0000161,Train,5.38,7.11,-8.6,-9.1
O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCC1=CC=CC(Cl)=C1 |&1:12|,ASAP-0000162,Train,5.52,7.02,-9.2,-9.1
CC(C)(NC(=O)CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)C1=CC=CC=C1 |&1:16|,ASAP-0000163,Train,5.22,6.74,-8.3,-9.0
CC(=O)NC1=CC=C(NC(=O)CN2CC3=CC=C(Cl)C=C3[C@H](C(=O)NC3=CN=CC4=CC=CC=C34)C2)C=C1 |&1:21|,ASAP-0000164,Train,5.27,7.47,-8.5,-9.0
CC(C)(C)N(CC1=CC=CC=C1)C(=O)CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1 |&1:24|,ASAP-0000165,Train,4.99,6.0,-8.3,-7.6
CC(=O)NC1=CC=C(N(C)C(=O)CN2CC3=CC=C(Cl)C=C3[C@H](C(=O)NC3=CN=CC4=CC=CC=C34)C2)C=C1 |&1:22|,ASAP-0000166,Train,5.26,5.83,-9.3,-9.1
O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCC1=CC=C(CCO)C=C1 |&1:12|,ASAP-0000167,Train,5.32,7.1,-8.1,-9.1
O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCC1=CC=CC(F)=C1 |&1:12|,ASAP-0000168,Train,5.36,7.14,-9.5,-8.8
O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCCC1=CC=CC(Cl)=C1 |&1:12|,ASAP-0000169,Train,5.22,7.21,-8.4,-9.5
CN(CCC1=CC=CC=C1)C(=O)CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1 |&1:22|,ASAP-0000170,Train,5.04,6.01,-7.5,-8.3
O=C1C(C2=CC(Cl)=CC=C2)=CN=C(S)N1C1=CN=CC2=CC=CC=C12,ASAP-0000171,Train,5.04,6.86,-8.0,-7.3
O=C(NC1=C(Cl)N=CC2=CC=CC=C12)C1CCOC2=C1C=C(Cl)C=C2,ASAP-0000172,Train,4.68,,-7.5,-8.6
C=CC(=O)NC1=C(N(CC2=CC=CC(Cl)=C2)C(=O)CC2=CN=CC3=CC=CC=C23)C=CC=C1,ASAP-0000173,Train,5.18,5.16,-7.4,-8.2
N#CC1=C(NC(=O)C2CCOC3=C2C=C(Cl)C=C3)C2=CC=CC=C2C=N1,ASAP-0000174,Train,4.06,,-7.7,-7.8
C=CC(=O)NC(C(=O)NC1=CN=CC2=CC=CC=C12)C1=CC(Cl)=C(Cl)C=C1,ASAP-0000176,Train,5.16,5.5,-7.9,-8.1
O=C1[C@H]2CCCCN2C(=O)N1C1=CN=CC2=CC=CC=C12,ASAP-0000178,Train,4.26,,-7.1,-7.0
O=C1[C@@H]2CCCCN2C(=O)N1C1=CN=CC2=CC=CC=C12,ASAP-0000179,Train,4.29,4.19,-7.0,-7.4
"C[C@H]1CC[C@@H]2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)N2C1 |o1:1,4|",ASAP-0000180,Train,4.57,4.65,-7.4,-7.3
"C[C@H]1CC[C@H]2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)N2C1 |o1:1,4|",ASAP-0000181,Train,4.69,4.37,-7.6,-7.8
"C[C@H]1CC[C@@H]2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)N2C1 |o1:1,4|",ASAP-0000182,Train,4.34,4.21,-7.4,-7.3
"C[C@H]1CC[C@H]2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)N2C1 |o1:1,4|",ASAP-0000183,Train,4.76,,-7.7,-7.5
O=C1N[C@]2(C[C@@H](C3=CC=C(Cl)C=C3)C2)C(=O)N1C1=CN=CC2=CC=CC=C12,ASAP-0000184,Train,5.11,7.04,-7.5,-9.1
O=C1N[C@]2(C[C@@H](C3=CC=CC=C3)C2)C(=O)N1C1=CN=CC2=CC=CC=C12,ASAP-0000185,Train,5.02,6.87,-8.1,-9.5
"CO[C@H]1CCN2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)[C@@H]2C1 |&1:2,21|",ASAP-0000186,Train,4.28,4.03,-7.4,-7.3
O=C(O)CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1 |&1:13|,ASAP-0000187,Train,3.94,5.01,-7.8,-8.2
O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCC1=C(Cl)C=CC=C1Cl |&1:12|,ASAP-0000204,Train,5.75,6.75,-8.0,-8.5
COC1=CC(CNC(=O)CN2CC3=CC=C(Cl)C=C3[C@H](C(=O)NC3=CN=CC4=CC=CC=C34)C2)=CC(OC)=C1 |&1:19|,ASAP-0000205,Train,5.95,7.16,-8.5,-7.8
O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NC1=CC=C2SC=NC2=C1 |&1:12|,ASAP-0000206,Train,5.26,6.93,-9.0,-9.3
COC1=CC=C(CNC(=O)CN2CC3=CC=C(Cl)C=C3[C@H](C(=O)NC3=CN=CC4=CC=CC=C34)C2)C=C1OC |&1:20|,ASAP-0000207,Train,5.72,6.94,-8.2,-8.2
O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NC1=CC=CC=C1 |&1:12|,ASAP-0000208,Train,5.65,7.01,-8.3,-8.4
CC1=CC=C2NC=C(CCNC(=O)CN3CC4=CC=C(Cl)C=C4[C@H](C(=O)NC4=CN=CC5=CC=CC=C45)C3)C2=C1 |&1:23|,ASAP-0000209,Train,5.64,7.12,-9.7,-8.9
CCOC1=CC=C(CNC(=O)CN2CC3=CC=C(Cl)C=C3[C@H](C(=O)NC3=CN=CC4=CC=CC=C34)C2)C=C1 |&1:21|,ASAP-0000210,Train,5.68,6.9,-8.5,-8.5
O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCCC1=CC=C(C(F)F)C=C1 |&1:12|,ASAP-0000211,Train,5.99,7.3,-8.6,-9.1
CCOC1=CC=CC=C1CNC(=O)CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1 |&1:23|,ASAP-0000212,Train,6.04,6.94,-8.1,-8.7
O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCCC1=CC=C(C(F)(F)F)C=C1 |&1:12|,ASAP-0000213,Train,5.8,7.15,-8.8,-9.4
CN1CCN(C2=CC=C(NC(=O)CN3CC4=CC=C(Cl)C=C4[C@H](C(=O)NC4=CN=CC5=CC=CC=C45)C3)C=C2F)CC1 |&1:22|,ASAP-0000214,Train,5.28,7.24,-8.1,-8.8
CCC1=CC=C(CNC(=O)CN2CC3=CC=C(Cl)C=C3[C@H](C(=O)NC3=CN=CC4=CC=CC=C34)C2)C=C1 |&1:20|,ASAP-0000215,Train,6.03,6.99,-8.5,-8.1
CCOC1=CC=CC(CNC(=O)CN2CC3=CC=C(Cl)C=C3[C@H](C(=O)NC3=CN=CC4=CC=CC=C34)C2)=C1 |&1:22|,ASAP-0000216,Train,6.04,7.05,-8.3,-8.5
CC1=CC=C(CNC(=O)CN2CC3=CC=C(Cl)C=C3[C@H](C(=O)NC3=CN=CC4=CC=CC=C34)C2)C=C1 |&1:19|,ASAP-0000217,Train,5.78,6.96,-9.4,-9.0
O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NC(C1=CC=CC=C1)C1=CC=CC=C1 |&1:12|,ASAP-0000218,Train,6.02,7.04,-8.5,-8.7
CN1CCN(C2=CC=C(NC(=O)CN3CC4=CC=C(Cl)C=C4[C@H](C(=O)NC4=CN=CC5=CC=CC=C45)C3)C=C2)CC1 |&1:22|,ASAP-0000219,Train,5.64,6.69,-8.6,-8.3
COC1=CC=C(CNC(=O)CN2CC3=CC=C(Cl)C=C3[C@H](C(=O)NC3=CN=CC4=CC=CC=C34)C2)C=C1 |&1:20|,ASAP-0000220,Train,5.87,7.08,-8.5,-8.3
CCN1CCN(C2=CC=C(NC(=O)CN3CC4=CC=C(Cl)C=C4[C@H](C(=O)NC4=CN=CC5=CC=CC=C45)C3)C=C2)CC1 |&1:23|,ASAP-0000221,Train,5.67,7.55,-8.7,-8.2
COC1=CC=CC(CNC(=O)CN2CC3=CC=C(Cl)C=C3[C@H](C(=O)NC3=CN=CC4=CC=CC=C34)C2)=C1 |&1:21|,ASAP-0000222,Train,5.96,7.08,-8.0,-8.4
COC1=CC=CC=C1CNC(=O)CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1 |&1:22|,ASAP-0000223,Train,5.79,6.96,-8.2,-8.9
O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCCC1=CC=C(Cl)C=C1Cl |&1:12|,ASAP-0000224,Train,5.69,6.97,-8.8,-9.1
O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCCC1=CC=C(Cl)C(Cl)=C1 |&1:12|,ASAP-0000225,Train,5.77,7.15,-8.1,-8.8
CCN1CCN(C2=CC=C(NC(=O)CN3CC4=CC=C(Cl)C=C4[C@H](C(=O)NC4=CN=CC5=CC=CC=C45)C3)C=C2F)CC1 |&1:23|,ASAP-0000226,Train,5.45,7.43,-8.1,-8.4
CC1=CC=C(CCNC(=O)CN2CC3=CC=C(Cl)C=C3[C@H](C(=O)NC3=CN=CC4=CC=CC=C34)C2)C=C1 |&1:20|,ASAP-0000227,Train,5.8,7.12,-8.9,-7.9
"CO[C@H]1CC[C@@H]2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)N2C1 |o1:2,5|",ASAP-0000228,Train,4.23,4.22,-7.5,-7.4
"CO[C@H]1CC[C@@H]2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)N2C1 |o1:2,5|",ASAP-0000229,Train,3.95,4.43,-7.3,-7.4
"CO[C@H]1CC[C@H]2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)N2C1 |o1:2,5|",ASAP-0000230,Train,4.29,,-7.5,-7.7
"CO[C@H]1CCN2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)[C@H]2C1 |o1:2,21|",ASAP-0000231,Train,4.21,,-7.7,-7.4
"CO[C@H]1CC[C@H]2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)N2C1 |o1:2,5|",ASAP-0000232,Train,4.22,,-7.0,-7.4
"CO[C@H]1CCN2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)[C@H]2C1 |o1:2,21|",ASAP-0000233,Train,4.25,,-7.4,-7.4
CN1CCN2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)[C@@H]2C1,ASAP-0000234,Train,4.2,,-7.0,-7.5
O=C1[C@@H]2CN(CC3=CC=CC=C3)CCN2C(=O)N1C1=CN=CC2=CC=CC=C12,ASAP-0000235,Train,4.3,5.54,-8.1,-8.5
CS(=O)(=O)N1CCN2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)[C@@H]2C1,ASAP-0000236,Train,4.24,,-7.6,-8.1
"C[C@H]1CCN2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)[C@@H]2C1 |o1:1,20|",ASAP-0000237,Train,4.27,4.12,-7.5,-7.5
"C[C@H]1CCN2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)[C@@H]2C1 |o1:1,20|",ASAP-0000238,Train,4.41,4.1,-7.7,-7.6
CCN1CCN2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)[C@@H]2C1,ASAP-0000239,Train,4.28,,-6.9,-7.6
CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@H]2C)C2=CC(Cl)=CC=C2C1=O,ASAP-0000240,Train,4.23,5.62,-8.1,-8.3
O=C1N[C@]2(C[C@H](C3=CC=CC=C3)C2)C(=O)N1C1=CN=CC2=CC=CC=C12,ASAP-0000241,Train,4.71,6.69,-8.3,-7.9
O=[S@](CC1=CC=CC(NC2=NC=NC3=C2C=CN3)=C1)C1=CC=CC=C1 |&1:1|,ASAP-0000269,Train,4.94,,-7.9,-8.3
"C[C@H]1CCN2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)[C@H]2C1 |o1:1,20|",ASAP-0000270,Train,4.52,,-7.3,-7.4
"C[C@H]1CC[C@]2(CO1)NC(=O)N(C1=CN=CC3=CC=CC=C13)C2=O |&1:1,4|",ASAP-0000271,Train,4.31,4.19,-7.6,-8.1
"C[C@H]1CCN2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)[C@H]2C1 |o1:1,20|",ASAP-0000273,Train,3.96,4.12,-7.3,-7.4
CNC(=O)CN1C[C@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)CC2(C)C)C2=C(C=CC(Cl)=C2)C1=O |o1:7|,ASAP-0000274,Train,4.26,,-8.0,-8.1
CNC(=O)CN1C[C@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)CC2(C)C)C2=C(C=CC(Cl)=C2)C1=O |o1:7|,ASAP-0000275,Train,4.13,5.18,-8.6,-8.5
O=C(CN1CC2=C(C=C(Cl)C=C2)[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NC1=NC=C(C(F)(F)F)C=C1 |&1:12|,ASAP-0000362,Train,5.01,6.39,-9.1,-9.6
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C,ASAP-0000370,Train,7.25,8.68,-7.0,-7.6
"C[C@H]1CCOC[C@@]12NC(=O)N(C1=CN=CC3=CC=CC=C13)C2=O |&1:1,6|",ASAP-0000376,Train,4.25,,-7.6,-7.7
"C[C@H]1CCOC[C@]12NC(=O)N(C1=CN=CC3=CC=CC=C13)C2=O |&1:1,6|",ASAP-0000377,Train,4.23,,-7.7,-7.7
"C[C@H]1OCCC[C@]12NC(=O)N(C1=CN=CC3=CC=CC=C13)C2=O |&1:1,&2:6|",ASAP-0000378,Train,4.3,4.02,-7.8,-7.7
CC(=O)N1C[C@@H]2C[C@H]1[C@H]1C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)N21 |o1:8|,ASAP-0000379,Train,4.02,,-7.7,-8.4
"CNC(=O)CN1C[C@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@H]2COC)C2=CC(Cl)=CC=C2C1=O |o1:7,22|",ASAP-0000431,Train,4.36,5.73,-8.1,-8.0
CCS(=O)(=O)N1CC2(C1)C(=O)N(C1=CN=CC3=CC=CC=C13)C(=O)N2C,ASAP-0000432,Train,4.18,4.76,-7.9,-8.4
CNC(=O)CN1C[C@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CC(F)=CC=C2C1=O,ASAP-0000433,Train,4.3,5.39,-8.0,-8.1
CN1C(=O)N(C2=CN=CC3=CC=CC=C23)C(=O)C12CN(S(=O)(=O)C1CC1)C2,ASAP-0000434,Train,4.13,4.74,-8.0,-8.5
"CNC(=O)CN1C[C@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@H]2CC2=CC=CC=C2)C2=CC(Cl)=CC=C2C1=O |o1:7,22|",ASAP-0000435,Train,4.75,5.81,-8.6,-8.6
"CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@H]2CC2=CC=CC=C2)C2=CC(Cl)=CC=C2C1=O |o1:7,22|",ASAP-0000436,Train,4.28,5.43,-9.5,-9.8
"CNC(=O)CN1C[C@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@H]2CO)C2=CC(Cl)=CC=C2C1=O |o1:7,22|",ASAP-0000437,Train,5.01,6.38,-7.4,-8.1
O=C1C[C@H](CC2=CC=CC=C2)CN1C1=CN=CC2=CC=CC=C12 |&1:3|,ASAP-0000438,Train,4.38,4.91,-7.5,-8.2
CNC(=O)CN1C[C@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CC2=CC=CC=C2)C2=CC(Cl)=CC=C2C1=O,ASAP-0000439,Train,4.09,5.2,-9.1,-8.5
O=C1N[C@]2(CCOC3=CC=NC=C32)C(=O)N1C1=CN=CC2=CC=CC=C12 |&1:3|,ASAP-0000440,Train,4.27,4.27,-8.0,-8.3
NS(=O)(=O)C1=CC=C2OCC[C@]3(NC(=O)N(C4=CN=CC5=CC=CC=C45)C3=O)C2=C1 |&1:11|,ASAP-0000441,Train,4.28,4.65,-8.7,-9.5
"C[C@H]1COC[C@@]2(C1)NC(=O)N(C1=CN=CC3=CC=CC=C13)C2=O |&1:1,5|",ASAP-0000442,Train,4.28,4.24,-7.4,-7.6
"CC(=O)N1C[C@@H]2C[C@H]1[C@H]1C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)N21 |a:5,7,o1:8|",ASAP-0000443,Train,4.12,,-7.8,-8.2
C=C(CN[C@]1(C(=O)NC2=CN=CC3=CC=CC=C23)CCOC2=CC=C(Cl)C=C21)C(=O)OC(C)(C)C,ASAP-0000444,Train,5.05,,-8.7,-8.4
CN1C(=O)N(C2=CN=CC3=CC=CC=C23)C(=O)C12CN(S(=O)(=O)C1=CC=CC=C1)C2,ASAP-0000445,Train,4.55,5.12,-7.7,-8.5
CC1(C)CCN(S(C)(=O)=O)C[C@]12NC(=O)N(C1=CN=CC3=CC=CC=C13)C2=O |o1:11|,ASAP-0000446,Train,4.22,4.47,-7.5,-8.2
"C[C@H]1COC[C@]2(C1)NC(=O)N(C1=CN=CC3=CC=CC=C13)C2=O |&1:1,5|",ASAP-0000447,Train,4.85,5.21,-7.8,-7.8
NS(=O)(=O)OCC(=O)N1CCN(S(=O)(=O)C2=CSC=C2)[C@H](C(=O)NCC2=CC=CC=N2)C1 |&1:20|,ASAP-0000483,Train,3.87,4.09,-7.8,-7.6
C=C(CN(C(=O)NC1=CN=CC2=CC=CC=C12)C1=CC=CC(Cl)=C1)C(=O)O,ASAP-0000484,Train,4.54,5.49,-7.4,-8.2
"O=C1[C@H](C2=CC=C(Cl)C(Cl)=C2)C[C@H](O)CN1C1=CN=CC2=CC=CC=C12 |&1:2,&2:12|",ASAP-0000485,Train,4.31,5.47,-8.2,-7.9
O=C(CCl)N[C@H](C1=CC=CC(Cl)=C1)C1=NC=CS1 |&1:5|,ASAP-0000492,Train,4.25,,-5.2,-5.9
CNS(=O)(=O)OCC(=O)N1CCN(CC2=CC=CC(Cl)=C2)[C@H](CC(C)C)C1 |&1:21|,ASAP-0000514,Train,5.21,5.78,-6.2,-7.2
C=C(CN(C(=O)[C@H]1CCOC2=CC=C(Cl)C=C21)C1=CN=CC2=CC=CC=C12)C(=O)N1CCCCC1 |&1:6|,ASAP-0000515,Train,4.25,,-8.4,-8.5
C[C@H](NC(=O)COS(N)(=O)=O)C1=CC(Cl)=CC(C2=CC=C(S(N)(=O)=O)C=C2)=C1 |&1:1|,ASAP-0000516,Train,4.26,5.75,-8.2,-7.9
CC(C)C[C@H]1CN(C(=O)COS(N)(=O)=O)CCN1CC1=CC=CC(Cl)=C1 |&1:4|,ASAP-0000517,Train,5.08,5.17,-6.8,-7.4
CC(C)C[C@H]1CN(C(=O)COS(=O)(=O)N(C)C)CCN1CC1=CC=CC(Cl)=C1 |&1:4|,ASAP-0000518,Train,4.02,5.99,-6.4,-6.8
C=C(CN(C(=O)NC1=CN=CC2=CC=CC=C12)C1=CC=CC(Cl)=C1)C(=O)NCC,ASAP-0000519,Train,4.58,5.77,-8.1,-8.1
C=C(CN(C(=O)NC1=CN=CC2=CC=CC=C12)C1=CC=CC(Cl)=C1)C(N)=O,ASAP-0000520,Train,4.39,5.19,-7.7,-7.7
"C[C@H]1CC[C@]2(CN1S(C)(=O)=O)NC(=O)N(C1=CN=CC3=CC=CC=C13)C2=O |&1:1,4|",ASAP-0000521,Train,4.72,4.45,-8.1,-7.7
O=C1N[C@H](CC2=CC=CC=C2)C(=O)N1C1=CN=CC2=CC=CC=C12,ASAP-0000522,Train,4.87,4.5,-7.6,-8.3
"CNC(=O)CN1C[C@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@H]2CO)C2=CC(Cl)=CC=C2C1=O |o1:7,o2:22|",ASAP-0000523,Train,5.36,6.47,-8.7,-7.8
O=C1C[C@H](CC2=CC=CC=C2)C(=O)N1C1=CN=CC2=CC=CC=C12 |&1:3|,ASAP-0000524,Train,3.85,4.62,-7.4,-8.3
O=C1N[C@H](CC2CC2)C(=O)N1C1=CN=CC2=CC=CC=C12 |&1:3|,ASAP-0000525,Train,4.36,4.31,-6.5,-6.8
CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CC2=CC=CC=C2)C2=CC(Cl)=CC=C2C1=O,ASAP-0000526,Train,5.98,7.16,-9.4,-9.0
O=C1N[C@@H](CC2=CC=CC=C2)C(=O)N1C1=CN=CC2=CC=CC=C12,ASAP-0000527,Train,4.36,4.4,-7.6,-7.9
NC(=O)C1=CC=C2OCC[C@]3(NC(=O)N(C4=CN=CC5=CC=CC=C45)C3=O)C2=C1 |&1:10|,ASAP-0000529,Train,4.34,4.85,-8.0,-9.0
C=C(CN(C(=O)[C@H]1CCOC2=CC=C(Cl)C=C21)C1=CN=CC2=CC=CC=C12)C(=O)NC1=CC=C(Cl)C=C1 |&1:6|,ASAP-0000530,Train,4.33,5.18,-8.0,-9.1
"CC(=O)N1C[C@@]2(CC[C@H]1C)NC(=O)N(C1=CN=CC3=CC=CC=C13)C2=O |&1:5,8|",ASAP-0000531,Train,4.44,4.36,-7.8,-9.1
CN1C(=O)N(C2=CN=CC3=CC=CC=C23)C(=O)[C@@H]1CC1=CC=CC=C1,ASAP-0000532,Train,,4.06,-7.8,-8.2
"C[C@H]1CC[C@@]2(CN1S(C)(=O)=O)NC(=O)N(C1=CN=CC3=CC=CC=C13)C2=O |&1:1,4|",ASAP-0000533,Train,4.31,4.12,-7.7,-7.8
CN1N=CC2=CN=CC(NC(=O)[C@H]3CNS(=O)(=O)C4=CC=C(Cl)C=C43)=C21 |o1:12|,ASAP-0000534,Train,4.2,6.06,-8.5,-8.2
CN1N=CC2=CN=CC(NC(=O)[C@H]3CNS(=O)(=O)C4=CC=C(Cl)C=C43)=C21 |o1:12|,ASAP-0000535,Train,4.76,5.07,-8.4,-8.1
CN1C(CC2=CC=CC=C2)=NN(C2=CN=CC3=CC=CC=C23)C1=O,ASAP-0000536,Train,4.43,5.04,-7.7,-7.8
CNS(=O)(=O)OCC(=O)N[C@H](C)C1=CC(Cl)=CC(C2=CC=C(S(N)(=O)=O)C=C2)=C1 |&1:10|,ASAP-0000537,Train,4.19,5.76,-7.9,-7.5
C=C(CN(C(=O)[C@H]1CCOC2=CC=C(Cl)C=C21)C1=CN=CC2=CC=CC=C12)C(=O)NCC1=CC=CC=C1 |&1:6|,ASAP-0000538,Train,5.23,5.24,-8.1,-9.2
"CC(=O)N1C[C@]2(CC[C@H]1C)NC(=O)N(C1=CN=CC3=CC=CC=C13)C2=O |&1:5,8|",ASAP-0000539,Train,4.34,4.21,-7.7,-8.4
CNC(=O)CN1C[C@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)CC23CC3)C2=CC(Cl)=CC=C2C1=O |&1:7|,ASAP-0000542,Train,4.74,6.1,-8.2,-8.4
O=C1C[C@H](CC2CC2)CN1C1=CN=CC2=CC=CC=C12 |&1:3|,ASAP-0000543,Train,3.58,,-6.9,-7.2
C=C(CN(C(=O)[C@H]1CCOC2=CC=C(Cl)C=C21)C1=CN=CC2=CC=CC=C12)C(=O)N(C)C1=CC=CC=C1 |&1:6|,ASAP-0000544,Train,3.94,5.55,-9.0,-8.6
CN1C=NC(CN2C(=O)N/C(=N\C3=CC4=CN(C)N=C4C=C3Cl)N(CC3=CC(F)=C(F)C=C3F)C2=O)=N1,ASAP-0000572,Train,6.46,8.43,-9.1,-8.6
CCCCNC(=O)C1=CN=C([C@H](NC(=O)CCl)C2=CC=CC(Cl)=C2)S1 |&1:11|,ASAP-0000573,Train,4.32,5.25,-6.3,-6.4
CN1C(=O)N(C2=CN=CC3=CC=CC=C23)C(=O)[C@H]1CC1=CC=CC=C1,ASAP-0000574,Train,4.46,4.06,-7.5,-8.4
O=C1C[C@H](CC2=CC=CC=C2Cl)CN1C1=CN=CC2=CC=CC=C12 |&1:3|,ASAP-0000575,Train,4.32,5.14,-7.8,-8.4
COC1=CC=CC(CNC(=O)CN2C[C@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3C)C3=CC=CC=C3C2=O)=C1,ASAP-0000576,Train,4.3,4.59,-8.7,-9.2
O=C1N[C@]2(C[C@@H](C3=C(F)C=CC=C3F)C2)C(=O)N1C1=CN=CC2=CC=CC=C12,ASAP-0000577,Train,5.4,7.06,-8.3,-10.0
"O=C1N[C@@]2(CC[C@H](C3=CC=CC=C3)OC2)C(=O)N1C1=CN=CC2=CC=CC=C12 |&1:3,6|",ASAP-0000578,Train,4.34,5.2,-7.8,-9.1
"O=C1N[C@]2(CC[C@H](C3=CC=CC=C3)OC2)C(=O)N1C1=CN=CC2=CC=CC=C12 |&1:3,6|",ASAP-0000579,Train,4.67,5.69,-7.7,-9.8
COC1=CC=CC(CNC(=O)CN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3C)C3=CC=CC=C3C2=O)=C1,ASAP-0000580,Train,5.87,6.31,-8.7,-9.5
O=C1C[C@H](CC2=CC=CC=C2)NN1C1=CN=CC2=CC=CC=C12 |&1:3|,ASAP-0000581,Train,4.31,5.16,-7.8,-8.0
O=C(NCC1=CC=CC=N1)[C@H]1CN(C(=O)COS(=O)(=O)NC2=CC=CC=C2)CCN1S(=O)(=O)C1=CSC=C1 |&1:10|,ASAP-0000637,Train,4.18,4.75,-7.6,-7.8
CNS(=O)(=O)OCC(=O)N1CCN(S(=O)(=O)C2=CSC=C2)[C@H](C(=O)NCC2=CC=CC=N2)C1 |&1:21|,ASAP-0000638,Train,,4.79,-7.8,-7.4
CC1=CN=CC(CC(=O)NC2=CN=CC3=CC=CC=C23)=C1,ASAP-0000640,Train,3.8,4.99,-7.1,-7.5
O=C(C[C@H]1CCCC(F)(F)C1)NC1=CN=CC2=CC=CC=C12 |&1:3|,ASAP-0000641,Train,4.74,5.23,-7.3,-7.8
CC1=CC=C(CC(=O)NC2=CN=CC3=CC=CC=C23)C(F)=C1F,ASAP-0000642,Train,5.06,,-7.4,-7.7
O=C(CC1=C(Cl)C(Cl)=CC=C1)NC1=CN=CC2=CC=CC=C12,ASAP-0000643,Train,5.03,,-7.6,-7.4
COC1=CC=C(C)C=C1CC(=O)NC1=CN=CC2=CC=CC=C12,ASAP-0000644,Train,4.38,5.25,-7.5,-7.5
CC1=CC=CC(CC(=O)NC2=CN=CC3=CC=CC=C23)=C1Cl,ASAP-0000645,Train,4.38,,-7.5,-7.7
CC1=CC(F)=CC(CC(=O)NC2=CN=CC3=CC=CC=C23)=C1,ASAP-0000646,Train,5.33,5.79,-7.7,-7.8
O=C1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC=CC=C2N1 |&1:3|,ASAP-0000647,Train,3.78,4.65,-8.2,-8.7
O=C(CC1=C(F)C=C(F)C(F)=C1)NC1=CN=CC2=CC=CC=C12,ASAP-0000648,Train,5.35,5.69,-8.1,-8.0
O=C(CC1=C(F)C(F)=CC(F)=C1F)NC1=CN=CC2=CC=CC=C12,ASAP-0000649,Train,5.01,,-8.2,-7.9
CC1=CC=C(F)C(CC(=O)NC2=CN=CC3=CC=CC=C23)=C1,ASAP-0000650,Train,5.36,5.29,-7.6,-7.7
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC(=O)NCC1=CC=NN1C)C(=O)C1=CC=CC=C12,ASAP-0000651,Train,5.02,5.82,-8.3,-9.0
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=CC=C12,ASAP-0000652,Train,5.12,5.59,-8.9,-8.7
O=C(CC1=CC(F)=CN=C1)NC1=CN=CC2=CC=CC=C12,ASAP-0000653,Train,4.18,5.33,-7.4,-7.3
COC1=CC=CC(CNC(=O)CN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3C)C3=CC(Cl)=CC=C3C2=O)=C1,ASAP-0000654,Train,6.6,7.16,-8.7,-9.9
CC1=CC=C(F)C=C1C(F)(F)C(=O)NC1=CN=CC2=CC=CC=C12,ASAP-0000655,Train,3.84,5.0,-8.0,-7.8
O=C(NC1=CN=CC2=CC=CC=C12)C(F)(F)C1=CC=C(F)C(F)=C1,ASAP-0000656,Train,3.88,5.16,-8.1,-7.9
CC(F)(F)[C@H](C(=O)NC1=CN=CC2=CC=CC=C12)C1=CC=CC=C1 |&1:4|,ASAP-0000657,Train,3.95,4.91,-6.9,-7.5
O=C(NC1=CN=CC2=CC=CC=C12)C(F)(F)C1=CC(F)=CC(F)=C1,ASAP-0000658,Train,4.16,5.53,-8.0,-7.9
O=C(CC1=CC(F)=CC=C1F)NC1=CN=CC2=CC=CC=C12,ASAP-0000710,Train,4.58,5.69,-7.7,-7.6
O=C(CC1=C(F)C(F)=CC=C1)NC1=CN=CC2=CC=CC=C12,ASAP-0000711,Train,4.95,4.66,-7.5,-7.7
O=C(CC1=CC=CC=C1F)NC1=CN=CC2=CC=CC=C12,ASAP-0000712,Train,1.3,4.44,-7.2,-7.6
CC[C@H](C(=O)NC1=CN=CC2=CC=CC=C12)C1=CC=CC=C1 |&1:2|,ASAP-0000713,Train,3.95,5.03,-7.0,-7.3
CC1=CC(F)=CC=C1C(F)(F)C(=O)NC1=CN=CC2=CC=CC=C12,ASAP-0000714,Train,2.43,4.56,-7.8,-8.2
"C[C@H]1COC2=CC=CC=C2[C@H]1C(=O)NC1=CN=CC2=CC=CC=C12 |&1:1,&2:10|",ASAP-0000715,Train,4.77,4.71,-8.4,-8.0
CC1=CC=C(F)C=C1CC(=O)NC1=CN=CC2=CC=CC=C12,ASAP-0000716,Train,4.44,5.73,-7.7,-7.7
O=C(CC1=CC(F)=CC=C1Cl)NC1=CN=CC2=CC=CC=C12,ASAP-0000717,Train,4.54,5.56,-7.6,-7.5
CC1=CC2=C(C=C1C)[C@H](C(=O)NC1=CN=CC3=CC=CC=C13)CO2 |&1:8|,ASAP-0000718,Train,5.29,5.34,-7.2,-8.5
O=C(NC1=CN=CC2=CC=CC=C12)[C@H](CC(F)(F)F)C1=CC(F)=CC=C1 |&1:13|,ASAP-0000719,Train,4.1,5.2,-7.5,-8.2
C[C@H](C(=O)NC1=CN=CC2=CC=CC=C12)C1=CC=CC(Cl)=C1 |&1:1|,ASAP-0000720,Train,4.62,5.94,-7.5,-7.5
CC1=CC=CC(CC(=O)NC2=CN=CC3=CC=CC=C23)=C1F,ASAP-0000721,Train,4.27,4.2,-7.7,-7.6
O=C(CC1=C(F)C(F)=CC=C1F)NC1=CN=CC2=CC=CC=C12,ASAP-0000722,Train,1.0,4.51,-7.7,-7.8
O=C(CC1=CC=C(F)C(F)=C1F)NC1=CN=CC2=CC=CC=C12,ASAP-0000723,Train,5.34,4.8,-7.8,-7.9
O=C(CC1=C(F)C=CC=C1F)NC1=CN=CC2=CC=CC=C12,ASAP-0000724,Train,4.35,,-7.5,-7.7
CC[C@H](C(=O)NC1=CN=CC2=CC=CC=C12)C1=CC(F)=C(F)C(F)=C1 |&1:2|,ASAP-0000725,Train,4.53,6.11,-7.9,-8.1
CC1=CC=C([C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2CC2)C=C1 |&1:5|,ASAP-0000726,Train,4.31,4.73,-7.3,-8.0
O=C(CC1=CC(F)=CC(F)=C1F)NC1=CN=CC2=CC=CC=C12,ASAP-0000727,Train,5.63,5.82,-7.7,-7.8
O=C(NC1=CN=CC2=CC=CC=C12)[C@H]1COC2=CC=C(F)C=C21 |&1:13|,ASAP-0000728,Train,4.6,5.46,-8.3,-8.1
O=C(CC1=CC=C(F)C=C1F)NC1=CN=CC2=CC=CC=C12,ASAP-0000729,Train,5.0,4.6,-7.6,-7.7
O=C(CC1=CC(Cl)=CC=C1F)NC1=CN=CC2=CC=CC=C12,ASAP-0000730,Train,4.81,5.97,-7.6,-7.5
O=C(CC1=CC(F)=CC(F)=C1)NC1=CN=CC2=CC=CC=C12,ASAP-0000731,Train,4.88,6.19,-7.7,-7.6
O=C1N[C@]2(CCOC3=CC=CC=C32)C(=O)N1C1=CN=CC2=CC=CC=C12 |&1:3|,ASAP-0000732,Train,4.63,4.82,-8.4,-8.3
CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CC=C(F)C=C2C1=O,ASAP-0000734,Train,5.35,6.28,-8.9,-9.0
O=C1N[C@]2(CCOC3=CC=C(CO)C=C32)C(=O)N1C1=CN=CC2=CC=CC=C12 |&1:3|,ASAP-0000735,Train,4.52,4.87,-8.2,-9.3
"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|",ASAP-0000737,Train,4.15,5.27,-8.0,-7.8
CCCCNC(=O)C1=CN=C([C@H](NC(=O)CCl)C2=CC=CC=C2)S1 |&1:11|,ASAP-0000771,Train,4.73,4.72,-6.2,-6.4
COC1=CC=C(CNC2=CN=C([C@H](NC(=O)CCl)C3=CC=CC=C3)S2)C(OC)=C1 |&1:12|,ASAP-0000772,Train,4.11,4.33,-6.5,-7.0
CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC=C3C3CC3)C[C@@H]2C)C2=CC(Cl)=CC=C2C1=O,ASAP-0000773,Train,5.08,6.33,-7.6,-7.5
CN1N=CC(C2CCC2)=C1CNC(=O)C1=CN=CC2=CC=CC=C12,ASAP-0000794,Train,4.16,4.25,-7.5,-7.6
O=C(NCCC1=CNC2=NC=C(F)C=C12)C1=CN=CC2=CC=CC=C12,ASAP-0000795,Train,3.85,4.42,-8.1,-8.9
O=C(NCCC1=CNC2=CC(F)=CC=C12)C1=CN=CC2=CC=CC=C12,ASAP-0000796,Train,4.05,,-7.9,-9.0
CC(C)(NC(=O)C1=CN=CC2=CC=CC=C12)C1=CC=CC(C#N)=C1,ASAP-0000798,Train,4.3,4.23,-7.6,-7.6
C[C@H](NC(=O)C1=CN=CC2=CC=CC=C12)C1=NC2=CC=CC=C2N1C |&1:1|,ASAP-0000799,Train,3.84,4.06,-7.9,-8.0
O=C(C1=CN=CC2=CC=CC=C12)N1CC[C@H]1C1=CC=CC(F)=C1 |&1:15|,ASAP-0000800,Train,4.29,,-8.2,-8.0
CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CC=CC(F)=C2C1=O,ASAP-0000801,Train,5.25,5.89,-9.3,-8.6
CC1=NC=C(CNC(=O)C2=CN=CC3=CC=CC=C23)N1C1=CC=CC=C1,ASAP-0000802,Train,4.1,,-7.3,-7.9
CN(C(=O)C1=CN=CC2=CC=CC=C12)[C@H]1C2=CC=CC=C2C[C@H]1O,ASAP-0000803,Train,4.19,,-7.4,-7.9
O=C(NCCC(=O)N1CCCCC1)C1=CN=CC2=CC=CC=C12,ASAP-0000805,Train,4.26,4.09,-7.1,-7.9
O=C(NCC1=CC=CC=C1N1C=CN=C1)C1=CN=CC2=CC=CC=C12,ASAP-0000806,Train,4.24,,-8.1,-7.8
CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CN=CC=C2C1=O,ASAP-0000807,Train,4.45,5.59,-8.4,-9.1
O=C(NCC1=CNC2=CC=C(F)C=C12)C1=CN=CC2=CC=CC=C12,ASAP-0000808,Train,3.42,4.72,-8.2,-8.4
CC1=CC=CC2=C1C=C(CNC(=O)C1=CN=CC3=CC=CC=C13)N2,ASAP-0000809,Train,3.66,4.87,-7.8,-8.5
CN1C2=CC=CC=C2N(CCNC(=O)C2=CN=CC3=CC=CC=C23)S1(=O)=O,ASAP-0000810,Train,4.3,4.15,-8.0,-9.3
O=C(NCC1=CC2=C(CCCC2)N=C1O)C1=CN=CC2=CC=CC=C12,ASAP-0000811,Train,4.32,4.46,-8.2,-8.7
CN(C(=O)C1=CC=CN=C1)[C@H]1C2=CC=CC=C2C[C@H]1O,ASAP-0000812,Train,5.23,,-6.9,-7.0
CN(CC(=O)NC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)C1=CC=CN=C1,ASAP-0000813,Train,4.3,,-7.0,-7.9
O=C(C1=CN=CC2=CC=CC=C12)N1CCCC[C@H]1C1=CC=CC(F)=C1 |&1:17|,ASAP-0000815,Train,4.38,,-7.4,-7.8
CC1=NN(C2=CC=C(Cl)C=C2)C(NC(=O)C2=CN=CC3=CC=CC=C23)=C1C,ASAP-0000816,Train,7.88,,-8.4,-8.1
CC1=C(CCNC(=O)C2=CN=CC3=CC=CC=C23)C2=CC(O)=CC=C2N1,ASAP-0000817,Train,4.23,,-8.2,-8.9
O=C(NCCN1C(=O)CC2=CC=CC=C21)C1=CN=CC2=CC=CC=C12,ASAP-0000818,Train,4.21,,-7.6,-8.8
O=C(NCC1=NC2=CC(Cl)=CC=C2S1)C1=CN=CC2=CC=CC=C12,ASAP-0000819,Train,4.96,4.04,-7.7,-8.3
NC(=O)C1(NC(=O)C2=CN=CC3=CC=CC=C23)CC2=CC=CC=C2C1,ASAP-0000820,Train,4.25,,-8.1,-8.5
O=C(NCCC1=CNC2=CC=C(Cl)C=C12)C1=CN=CC2=CC=CC=C12,ASAP-0000821,Train,4.08,4.91,-8.0,-9.2
CC1=CN=C2NC=C(CCNC(=O)C3=CN=CC4=CC=CC=C34)C2=C1,ASAP-0000822,Train,4.36,,-8.3,-8.9
O=C(C1=CN=CC2=CC=CC=C12)N1CCCC[C@H]1C1=CC=CC=C1,ASAP-0000823,Train,4.39,,-7.9,-7.8
CN1C(CNC(=O)C2=CN=CC3=CC=CC=C23)=NC2=CC=CC=C21,ASAP-0000824,Train,3.58,4.07,-7.6,-8.4
O=C(N[C@H]1C2=CC=CC=C2C[C@H]1O)C1=CN=CC2=CC=CC=C12,ASAP-0000825,Train,3.76,,-8.0,-8.5
CN(CC1=CC=CC(O)=C1)C(=O)C1=CN=CC2=CC=CC=C12,ASAP-0000827,Train,6.25,,-6.9,-7.7
CN(CC1=NN(C2=CC=CC=C2)N=C1)C(=O)C1=CN=CC2=CC=CC=C12,ASAP-0000828,Train,7.33,,-7.5,-8.1
O=C(NCC1=CC=CC=C1N1C=CC=N1)C1=CN=CC2=CC=CC=C12,ASAP-0000829,Train,4.29,,-7.6,-7.8
CN(CC1=CC=C2C=CNC2=C1)C(=O)C1=CN=CC2=CC=CC=C12,ASAP-0000830,Train,4.19,,-7.1,-7.9
O=C(C1=CN=CC2=CC=CC=C12)N1CCC[C@H]1C1=CC=CC=C1,ASAP-0000831,Train,4.27,,-7.9,-8.1
COC1=CC=C2NC=C(CCNC(=O)C3=CN=CC4=CC=CC=C34)C2=C1,ASAP-0000832,Train,4.52,4.24,-8.0,-8.7
CN1CCN(C(=O)CCCNC(=O)C2=CN=CC3=CC=CC=C23)CC1,ASAP-0000833,Train,4.37,,-7.6,-7.5
O=C(NCCC1=NC=CN1C1=CC=CC=C1)C1=CN=CC2=CC=CC=C12,ASAP-0000834,Train,4.26,,-7.8,-8.3
O=C(C1=CN=CC2=CC=CC=C12)N1CCC(CC2=CC=C(F)C=C2)CC1,ASAP-0000835,Train,4.23,5.1,-7.6,-9.1
COC1=CC=C2OCC[C@@H](NC(=O)C3=CN=CC4=CC=CC=C34)C2=C1,ASAP-0000836,Train,3.9,,-7.6,-8.3
CC1=CC=C([C@H](CO)NC(=O)C2=CN=CC3=CC=CC=C23)C=C1 |&1:5|,ASAP-0000837,Train,4.47,,-7.6,-7.3
CN1N=C(CNC(=O)C2=CN=CC3=CC=CC=C23)C2=CC=CC=C2C1=O,ASAP-0000838,Train,3.61,,-8.3,-8.7
CC1=NC=C2CC[C@H](NC(=O)C3=CN=CC4=CC=CC=C34)CN21 |&1:7|,ASAP-0000839,Train,4.15,,-7.3,-8.4
O=C(NCCC1=CNC2=CC=C(F)C=C12)C1=CN=CC2=CC=CC=C12,ASAP-0000840,Train,3.82,4.82,-8.0,-9.1
O=C(NCCN1CCC2=CC=CC=C2C1=O)C1=CN=CC2=CC=CC=C12,ASAP-0000841,Train,4.17,,-8.1,-8.8
O=C(NC1CN(C2=CC=NC=C2)C1)C1=CN=CC2=CC=CC=C12,ASAP-0000842,Train,4.33,,-7.5,-7.8
O=C(N[C@H]1C2=CC=CC=C2C[C@@H]1O)C1=CN=CC2=CC=CC=C12,ASAP-0000843,Train,4.35,,-7.8,-8.7
O=C(NCC1=NC=CN1C1=CC=CC=C1)C1=CN=CC2=CC=CC=C12,ASAP-0000844,Train,4.17,,-8.0,-8.1
O=C(NCC1=CC=NN1C1=CC=CC=C1)C1=CN=CC2=CC=CC=C12,ASAP-0000845,Train,4.21,,-7.9,-8.2
O=C(NCCC1=CNC2=NC=C(Cl)C=C12)C1=CN=CC2=CC=CC=C12,ASAP-0000846,Train,4.06,4.32,-8.3,-9.0
C[C@@H](NC(=O)C1=CN=CC2=CC=CC=C12)C1=CSC2=CC=CC=C12,ASAP-0000847,Train,4.48,,-7.3,-7.9
O=C(NCC1=CSC2=CC=C(Cl)C=C12)C1=CN=CC2=CC=CC=C12,ASAP-0000848,Train,4.12,,-7.9,-8.7
O=C(NCC(=O)N1CCCC2=CC=CC=C21)C1=CN=CC2=CC=CC=C12,ASAP-0000849,Train,4.24,,-8.0,-9.2
O=C(C1=CN=CC2=CC=CC=C12)N1CC[C@H]1C1=CC=CC=C1,ASAP-0000850,Train,4.33,,-7.8,-7.8
O=C(C1=CN=CC2=CC=CC=C12)N1CC[C@H]1C1=CC=CC=C1F |&1:15|,ASAP-0000851,Train,4.21,,-8.0,-8.0
N#CC1=CC=CC=C1CNC(=O)C1=CN=CC2=CC=CC=C12,ASAP-0000852,Train,4.0,,-7.2,-7.3
O=C(NCC(=O)N1CCCC1)C1=CN=CC2=CC=CC=C12,ASAP-0000853,Train,5.13,,-7.2,-7.4
CN(CC1=NC2=CC=CC=C2N1C)C(=O)C1=CN=CC2=CC=CC=C12,ASAP-0000855,Train,4.31,,-7.3,-8.3
CN1C(CNC(=O)C2=CN=CC3=CC=CC=C23)=NC2=CC(F)=CC=C21,ASAP-0000856,Train,4.5,,-8.0,-8.5
COC1=CC=C(O)C([C@H](C)NC(=O)C2=CN=CC3=CC=CC=C23)=C1 |&1:8|,ASAP-0000857,Train,4.3,,-7.9,-7.8
O=C(NCCOC1=CC(Cl)=CC=N1)C1=CN=CC2=CC=CC=C12,ASAP-0000858,Train,3.65,4.8,-7.2,-7.9
"O=C(N[C@@H]1C[C@H](O)C2=CC=CC=C21)C1=CN=CC2=CC=CC=C12 |&1:3,5|",ASAP-0000859,Train,4.5,,-7.9,-8.2
O=C(NCC1=CC(=O)NC2=CC=CC=C12)C1=CN=CC2=CC=CC=C12,ASAP-0000860,Train,4.15,,-8.5,-8.5
CN(CC1=CC=CC(C#N)=C1)C(=O)C1=CN=CC2=CC=CC=C12,ASAP-0000861,Train,4.18,,-7.3,-7.8
O=C(NCCC1=CNC2=CN=CC=C12)C1=CN=CC2=CC=CC=C12,ASAP-0000862,Train,3.92,,-7.7,-8.5
O=C(NCC1=NC2=CC=CC=C2N1)C1=CN=CC2=CC=CC=C12,ASAP-0000863,Train,4.52,4.23,-7.8,-8.3
CC1=CC=C(F)C(CN(C)C(=O)C2=CN=CC3=CC=CC=C23)=C1,ASAP-0000864,Train,4.21,,-7.5,-7.6
C[C@H](C1=CC=C(F)C=C1)N(C)C(=O)C1=CN=CC2=CC=CC=C12,ASAP-0008244,Train,4.18,,-7.2,-7.8
O=C1C(C2=CC=CC(Cl)=C2)=CN=CN1C1=CN=CC2=CC=CC=C12,ASAP-0008245,Train,4.76,5.78,-7.8,-8.1
O=C(C1=CN=CC2=CC=CC=C12)N1CCOC[C@H]1C1=CC=CC(Cl)=C1 |&1:17|,ASAP-0008246,Train,4.2,,-6.8,-7.3
CC1=CC([C@H]2CCCN2C(=O)C2=CN=CC3=CC=CC=C23)=CC=N1 |&1:4|,ASAP-0008247,Train,4.16,,-6.7,-7.7
CC1=CC=C(Cl)C([C@H]2CCCN2C(=O)C2=CN=CC3=CC=CC=C23)=C1 |&1:7|,ASAP-0008248,Train,9.0,,-7.5,-8.1
"CN(C(=O)C1=CN=CC2=CC=CC=C12)[C@H]1CC2=CC=CC=C2[C@H]1O |&1:14,22|",ASAP-0008249,Train,4.21,,-7.6,-8.2
CC1=CC=C2NC=C(CCNC(=O)C3=CN=CC4=CC=CC=C34)C2=N1,ASAP-0008250,Train,4.25,,-7.9,-9.2
CN(CCC1=CC=NC=C1)C(=O)C1=CN=CC2=CC=CC=C12,ASAP-0008251,Train,4.37,,-7.1,-7.5
COC1=CC=C(Cl)C=C1[C@H]1CCCCN1C(=O)C1=CN=CC2=CC=CC=C12 |&1:9|,ASAP-0008252,Train,4.31,,-7.2,-8.0
CN(C(=O)C1=CN=CC2=CC=CC=C12)[C@H](C1=CC=CC(Cl)=C1)C1=CC=CC=N1 |&1:14|,ASAP-0008253,Train,3.84,,-7.9,-8.2
CC1=NC=C(C2=CC=CC(Cl)=C2)C(=O)N1C1=CN=CC2=CC=CC=C12,ASAP-0008255,Train,4.91,4.8,-8.1,-7.4
O=C(C1=CN=CC2=CC=CC=C12)N1CCCC[C@H]1C1=CC=CC=N1 |&1:17|,ASAP-0008256,Train,4.29,,-7.3,-7.6
O=C(N[C@H]1CCCN(C(=O)C2=CN=CC3=CC=CC=C23)C1)C1=CC=C(Cl)C=C1 |&1:3|,ASAP-0008257,Train,4.22,,-8.3,-7.2
CCC1=CC=C2C(=C1)[C@H](NC(=O)C1=CN=CC3=CC=CC=C13)C(=O)N2C |&1:8|,ASAP-0008261,Train,4.28,,-8.2,-8.3
O=C(C1=CN=CC2=CC=CC=C12)N1CCCC[C@H]1C1=CC=CC(Cl)=C1 |&1:17|,ASAP-0008264,Train,4.37,,-8.5,-8.2
"CC1=CC=CC=C1[C@H]1[C@H](O)CCN1C(=O)C1=CN=CC2=CC=CC=C12 |&1:7,&2:8|",ASAP-0008265,Train,3.7,,-7.4,-8.2
O=C(C1=CN=CC2=CC=CC=C12)N1CCCC[C@H]1C1=CC=C(Cl)C=C1 |&1:17|,ASAP-0008266,Train,4.44,,-7.0,-7.3
CN(CCC1=CC=CC=C1)C(=O)C1=CN=CC2=CC=CC=C12,ASAP-0008267,Train,4.25,,-7.4,-7.6
CC(C)C[C@H](NC(=O)OC1CC2(C1)CN(C(=O)CC1=CC=CC=C1)C2)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O,ASAP-0008269,Train,4.7,4.2,-7.1,-7.3
CN(CC1=CN=C2C=CC=CN12)C(=O)C1=CN=CC2=CC=CC=C12,ASAP-0008282,Train,4.94,,-8.1,-8.0
CC(C)C[C@H]1CN(C(=O)COS(=O)(=O)N2CCN(C)CC2)CCN1CC1=CC=CC(Cl)=C1 |&1:4|,ASAP-0008283,Train,3.99,,-7.0,-7.6
CC(C)C[C@H]1CN(C(=O)COS(=O)(=O)N2CCCC2)CCN1CC1=CC=CC(Cl)=C1 |&1:4|,ASAP-0008284,Train,4.17,5.83,-6.7,-7.5
CC(C)C[C@H]1CN(C(=O)COS(=O)(=O)N2CCCCC2)CCN1CC1=CC=CC(Cl)=C1 |&1:4|,ASAP-0008285,Train,4.86,6.41,-6.8,-6.9
CN1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC(Cl)=CC=C2C1=O |o1:3|,ASAP-0008313,Train,4.13,5.17,-8.2,-9.0
CN1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC(Cl)=CC=C2C1=O |o1:3|,ASAP-0008314,Train,5.69,6.65,-7.9,-9.0
CC(C)C[C@H]1CN(C(=O)COS(=O)(=O)N2CCOCC2)CCN1CC1=CC=CC(Cl)=C1 |&1:4|,ASAP-0008315,Train,5.05,6.9,-6.7,-7.8
"CNC(=O)CN1C[C@]2(C[C@H](COC)N(C3=CN=CC4=CC=CC=C34)C2=O)C2=CC(Cl)=CC=C2C1=O |&1:7,9|",ASAP-0008316,Train,4.28,4.27,-7.4,-8.0
CN1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC(F)=CC=C2C1=O |o1:3|,ASAP-0008329,Train,4.52,5.02,-7.9,-8.3
CN1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC(F)=CC=C2C1=O |o1:3|,ASAP-0008330,Train,5.42,6.34,-8.1,-8.1
CC(C)C[C@H]1CN(C(=O)COS(=O)(=O)N2CCNCC2)CCN1CC1=CC=CC(Cl)=C1 |&1:4|,ASAP-0008331,Train,4.25,6.92,-7.3,-7.7
CN1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC=CC=C2C1=O |o1:3|,ASAP-0008332,Train,4.5,5.22,-7.6,-8.5
C=C(CN(C(=O)[C@H]1CN(CC(=O)NC)CC2=CC=C(Cl)C=C21)C1=CN=CC2=CC=CC=C12)C(=O)O |&1:6|,ASAP-0008333,Train,4.68,4.88,-7.9,-8.5
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H]1C1=C(Cl)C=CC=C1Cl |&1:17|,ASAP-0008356,Train,4.73,4.38,-7.7,-8.2
CN1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC=CC=C2C1=O |o1:3|,ASAP-0008357,Train,4.27,,-8.6,-8.2
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@]12CN1N=NC=C1C1=CC=C(Cl)C=C12,ASAP-0008358,Train,4.38,4.11,-8.7,-9.8
N#CC1=CC=C(N(CC2=CC=CC=C2)C(=O)CC2=CN=CC3=CC=CC=C23)C=C1,ASAP-0008359,Train,5.69,4.89,-7.0,-8.1
CN1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC(C(F)(F)F)=CC=C2C1=O |o1:3|,ASAP-0008360,Train,4.32,4.75,-8.9,-8.2
CN1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC(C(F)(F)F)=CC=C2C1=O |o1:3|,ASAP-0008361,Train,4.95,5.44,-9.6,-8.8
CN1C[C@]2(CCCN(C3=CN=CC4=CC=CC=C34)C2=O)C2=CC(Cl)=CC=C2C1=O |o1:3|,ASAP-0008362,Train,4.79,5.98,-9.7,-8.8
CN1C[C@]2(CCCN(C3=CN=CC4=CC=CC=C34)C2=O)C2=CC(Cl)=CC=C2C1=O |o1:3|,ASAP-0008363,Train,4.12,,-8.4,-9.1
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN1N=NC=C1C1=CC=C(Cl)C=C12,ASAP-0008364,Train,5.16,6.18,-8.5,-9.3
O=C(CC1=CN=CC2=CC=CC=C12)N1CC2=CC=CC=C2OCC12CC2,ASAP-0008365,Train,4.68,4.45,-7.9,-8.0
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC2=CC=CC=C21,ASAP-0008366,Train,4.74,4.68,-7.0,-7.5
CN(C(=O)CC1=CN=CC2=CC=CC=C12)[C@H](C1=CC=C(Cl)C=C1)C1CC1 |&1:15|,ASAP-0008367,Train,4.4,4.8,-6.5,-7.9
"O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H]2CCCC[C@H]21 |&1:16,21|",ASAP-0008368,Train,3.96,4.5,-7.5,-8.0
CC1=CC=C(F)C(CN(C)C(=O)CC2=CN=CC3=CC=CC=C23)=C1F,ASAP-0008369,Train,4.73,4.24,-7.3,-8.1
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2=CC=C(Cl)C=C2CC1,ASAP-0008370,Train,3.9,5.43,-7.4,-8.7
CN(CC1=CC=CC(Cl)=C1)C(=O)CC1=CN=CC2=CC=CC=C12,ASAP-0008371,Train,4.44,5.23,-7.1,-7.0
CN(CCC1=CC=CC=C1Cl)C(=O)CC1=CN=CC2=CC=CC=C12,ASAP-0008372,Train,3.61,4.56,-7.6,-7.8
O=C(CC1=CN=CC2=CC=CC=C12)N(CC1=CC=CS1)C1=CC=CC=C1,ASAP-0008373,Train,5.26,5.0,-7.4,-7.7
COC1=CC=C(N(CC2=CC=CC=C2)C(=O)CC2=CN=CC3=CC=CC=C23)C=C1,ASAP-0008374,Train,5.72,5.37,-6.3,-7.5
"O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H]2CCC(F)(F)C[C@H]21 |&1:17,24|",ASAP-0008375,Train,4.42,4.46,-7.4,-7.8
O=C(CC1=CN=CC2=CC=CC=C12)N(CC1=CC=CC(F)=C1)C1CC1,ASAP-0008376,Train,4.76,5.52,-7.2,-7.4
CC1=NN(C)C(CN(C)C(=O)CC2=CN=CC3=CC=CC=C23)=C1,ASAP-0008381,Train,4.18,,-7.2,-7.9
"C[C@H]1[C@H]2CCCC[C@H]2CN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:1,&2:2,&3:7|",ASAP-0008382,Train,4.3,5.02,-7.6,-8.5
O=C(CC1=CN=CC2=CC=CC=C12)NCC1=CC=CC(Cl)=C1,ASAP-0008383,Train,4.08,5.25,-6.6,-7.8
"C[C@H]1CC[C@H]2CCCN(C(=O)CC3=CN=CC4=CC=CC=C34)[C@H]2C1 |&1:1,&2:4,&3:22|",ASAP-0008384,Train,4.27,4.92,-8.0,-8.0
"O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H]2CCCC[C@H]2CC1 |&1:16,&2:21|",ASAP-0008385,Train,4.75,5.88,-7.9,-8.5
CC1=CC=CC(CN(C(=O)CC2=CN=CC3=CC=CC=C23)C2CC2)=C1,ASAP-0008386,Train,4.33,5.04,-6.8,-6.9
CCCN(CCC1=CC=CS1)C(=O)CC1=CN=CC2=CC=CC=C12,ASAP-0008387,Train,4.75,4.68,-6.7,-7.1
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCCCC2=CC=CC=C2C1,ASAP-0008388,Train,5.36,5.79,-8.8,-8.7
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H]1C1=CC=C(Cl)C=C1 |&1:17|,ASAP-0008392,Train,4.94,4.68,-7.5,-7.5
O=C(CC1=CN=CC2=CC=CC=C12)N(CC1=CC=CC=C1)C1=CC=CC=C1,ASAP-0008393,Train,5.36,5.11,-6.8,-7.8
CC(C)N(CC1=CC=CC(Cl)=C1)C(=O)CC1=CN=CC2=CC=CC=C12,ASAP-0008394,Train,4.62,5.82,-6.7,-7.1
CN1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC(C3CC3)=CC=C2C1=O |o1:3|,ASAP-0008401,Train,5.89,5.55,-8.1,-9.2
CN1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC(C3CC3)=CC=C2C1=O |o1:3|,ASAP-0008402,Train,4.31,4.09,-8.1,-9.2
O=C(CC1=CN=CC2=CC=CC=C12)N(CC1=CC=C(F)C=C1)C1CCCCC1,ASAP-0008404,Train,5.05,5.05,-7.6,-8.3
C[C@H](C1=CC=CC=C1)N(CC1=CC=CC=C1)C(=O)CC1=CN=CC2=CC=CC=C12,ASAP-0008405,Train,5.2,5.15,-5.7,-8.2
O=C(CC1=CN=CC2=CC=CC=C12)N(CC1=CC=CC=C1)CC1=CC=C(F)C=C1,ASAP-0008408,Train,5.02,5.0,-8.5,-8.2
O=C(CC1=CN=CC2=CC=CC=C12)N(CC1=CC=CC=C1O)C1=CC=C(F)C=C1,ASAP-0008409,Train,4.89,4.78,-7.8,-8.2
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H]1C1=C(F)C=CC(Cl)=C1F |&1:17|,ASAP-0008410,Train,3.87,5.38,-8.3,-8.2
CN1C[C@]2(CCN(C3=CN=CC4=CC=CC=C34)C2=O)C2=CC(Cl)=CC=C2C1=O |o1:3|,ASAP-0008411,Train,5.4,6.31,-8.4,-8.2
CN1C[C@]2(CCN(C3=CN=CC4=CC=CC=C34)C2=O)C2=CC(Cl)=CC=C2C1=O |o1:3|,ASAP-0008412,Train,4.28,,-8.9,-8.5
O=C(CC1=CN=CC2=CC=CC=C12)N(CC1=CC=C2NC=CC2=C1)CC1=CC=CS1,ASAP-0008415,Train,5.24,4.97,-8.5,-8.0
CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CC2=CC=CC=C2)C2=CC(F)=CC=C2C1=O,ASAP-0008420,Train,5.68,6.96,-8.1,-8.0
O=C(NC1=CC=CC=C1)OCC1=CC=CC=C1,ASAP-0008424,Train,4.1,,-6.0,-6.3
N=C(N)NCCC1=CC=CC(B(O)O)=C1,ASAP-0008425,Train,6.61,,-7.680258162490508,-8.078132118451025
N=C(N)NC1=CC=C(OC(=O)NC2=CC=CC=C2)C=C1,ASAP-0008427,Train,4.49,5.68,-6.6,-7.2
O=C(CC1=CC(F)=C(F)C(F)=C1)NC1=CN=CC2=CC=CC=C12,ASAP-0008428,Train,3.58,6.33,-7.7,-8.0
N=C(N)NCCC1=CC=C(OC(=O)NC2=CC=CC=C2)C=C1,ASAP-0008429,Train,4.27,4.8,-7.0,-7.1
"O=C(CC1=CN=CC2=CC=CC=C12)N1CC(F)(F)C[C@H]2CCCC[C@H]21 |&1:19,&2:24|",ASAP-0008432,Train,4.85,4.03,-7.6,-7.9
CN1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC(C#N)=CC=C2C1=O |o1:3|,ASAP-0008433,Train,5.04,6.08,-7.6,-8.9
CN1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC(C#N)=CC=C2C1=O |o1:3|,ASAP-0008434,Train,4.15,4.92,-8.9,-8.5
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2=CC=CC=C2C2=CC=CC=C21,ASAP-0008436,Train,3.97,,-6.8,-8.3
N#CC1(N(C(=O)CC2=CN=CC3=CC=CC=C23)C2=CC=CC=C2)CCCCC1,ASAP-0008439,Train,4.79,4.85,-7.2,-7.8
CC(C)(C#N)NC(=O)[C@H](CC1=CC=CC(Cl)=C1)C1=CN=CC2=CC=CC=C12 |&1:8|,ASAP-0008440,Train,3.51,4.12,-7.3,-6.9
O=C1N(C2=CN=CC3=CC=CC=C23)CCC[C@]12CCOC1=CC=C(Cl)C=C12 |o1:16|,ASAP-0008441,Train,4.28,,-7.6,-8.6
O=C1N(C2=CN=CC3=CC=CC=C23)CCC[C@]12CCOC1=CC=C(Cl)C=C12 |o1:16|,ASAP-0008442,Train,5.12,6.53,-8.1,-7.9
CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=C(F)C=CC=C2C1=O,ASAP-0008448,Train,4.27,4.38,-8.1,-8.8
COC1=CC=C2C=NC=C(CC(=O)N(CC3=CC=CC(Cl)=C3)C3=CC=C(N(C)C)C=N3)C2=C1,ASAP-0008451,Train,5.69,6.69,-7.5,-7.4
CNC(=O)CN1C[C@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C3=CC=CC=C32)C2=CC(F)=CC=C2C1=O |&1:7|,ASAP-0008452,Train,5.42,6.44,-8.5,-8.1
COC1=CC2=CN=CC(CC(=O)N(CC3=CC=CC(Cl)=C3)C3=CC=C(N(C)C)C=N3)=C2C=C1OC,ASAP-0008453,Train,4.58,5.84,-7.2,-7.1
C=C(CN(C(=O)[C@H]1CN(CC(=O)NC)CC2=CC=C(Cl)C=C21)C1=CN=CC2=CC=CC=C12)C(=O)NC1=CC=CC=C1 |&1:6|,ASAP-0008466,Train,4.77,7.1,-7.6,-7.9
N=C(N)NCC1=CC=C(OC(=O)NC2=CC=CC=C2)C=C1,ASAP-0008470,Train,4.2,5.13,-7.0,-7.4
CNC(=O)C1=CC=C2C(=O)N(C)C[C@H](C(=O)NC3=CN=CC4=CC=CC=C34)C2=C1 |o1:13|,ASAP-0008472,Train,4.28,,-8.5,-9.1
CNC(=O)C1=CC=C2C(=O)N(C)C[C@H](C(=O)NC3=CN=CC4=CC=CC=C34)C2=C1 |o1:13|,ASAP-0008473,Train,4.29,4.4,-9.6,-8.9
C=C(CN(C(=O)[C@H]1CN(CC(=O)NC)CC2=CC=C(Cl)C=C21)C1=CN=CC2=CC=CC=C12)C(=O)NC |&1:6|,ASAP-0008475,Train,5.01,6.72,-8.3,-7.7
C#CC1=CC=C2C(=O)N(C)C[C@H](C(=O)NC3=CN=CC4=CC=CC=C34)C2=C1 |o1:11|,ASAP-0008477,Train,4.33,4.19,-7.7,-8.9
C#CC1=CC=C2C(=O)N(C)C[C@H](C(=O)NC3=CN=CC4=CC=CC=C34)C2=C1 |o1:11|,ASAP-0008483,Train,4.52,5.13,-7.0,-9.1
O=C(CC1=CN=CC2=CC=CC=C12)N(CC1=CC=CC(Cl)=C1)C1=CC=CC=N1,ASAP-0008488,Train,5.55,5.88,-7.7,-7.7
C=C(CN(C(=O)[C@H]1CN(CC(=O)NC)CC2=CC=C(Cl)C=C21)C1=CN=CC2=CC=CC=C12)C(=O)N1CCOCC1 |&1:6|,ASAP-0008499,Train,5.59,5.25,-8.6,-8.6
C[C@H](C1=CC=CC=C1)N(C(=O)CC1=CN=CC2=CC=CC=C12)C1CCN(C)CC1,ASAP-0008501,Train,4.28,4.7,-7.4,-8.3
CNC(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1N[C@@H]1CCCC[C@@H]1NC(=O)C1=CN=CC2=CC=CC=C12,ASAP-0008502,Train,6.2,8.22,-8.1,-7.9
CN1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC(CO)=CC=C2C1=O |o1:3|,ASAP-0008585,Train,3.83,4.34,-7.8,-9.2
CN1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC(CO)=CC=C2C1=O |o1:3|,ASAP-0008586,Train,4.23,,-8.2,-9.2
C[C@H](N(CC1=CC=CC=C1)C(=O)CC1=CN=CC2=CC=CC=C12)C(F)(F)F |&1:1|,ASAP-0008588,Train,4.48,4.33,-6.0,-6.8
CCN1C=CC(CN(C(=O)CC2=CN=CC3=CC=CC=C23)C2=CC=C(C(C)C)C=C2)=N1,ASAP-0008591,Train,4.43,5.38,-7.0,-7.3
O=C(CC1=CN=CC2=CC=CC=C12)N1C[C@H](C2CCCCC2)C[C@H]1C(F)(F)F,ASAP-0008593,Train,4.26,,-7.6,-8.2
"C[C@H]1C[C@H](C2=CC=CC=C2)N(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |&1:1,&2:3|",ASAP-0008595,Train,5.38,4.82,-6.7,-7.5
O=C(NCC1=CC=CS1)[C@@H]1CN(C(=O)C2=CC=CN=C2)CCN1C1=CC=C(Cl)C(Cl)=C1,ASAP-0008597,Train,4.24,6.91,-7.6,-7.7
CC1=CC=CC(CN(CC2=CC=CC=N2)C(=O)CC2=CN=CC3=CC=CC=C23)=C1,ASAP-0008599,Train,4.62,4.48,-8.1,-7.9
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](C2=CC=C(O)C=C2)C1 |&1:16|,ASAP-0008601,Train,4.25,4.55,-7.7,-8.8
O=C(CC1=CN=CC2=CC=CC=C12)N1CC2=CC=CC=C2C[C@H]1C1=CC=CC=C1 |&1:22|,ASAP-0008603,Train,4.79,5.49,-8.6,-8.7
O=C(CC1=CN=CC2=CC=CC=C12)N(CCC(F)(F)F)CC1=CC=CC=C1,ASAP-0008605,Train,5.02,4.78,-6.8,-7.4
CC(C)CCN(CC1=CC=CC=C1)C(=O)CC1=CN=CC2=CC=CC=C12,ASAP-0008606,Train,5.24,5.13,-7.4,-7.1
O=C(CC1=CN=CC2=CC=CC=C12)N(CC1=CC=C(F)C=C1)CC1CC1,ASAP-0008609,Train,4.65,4.99,-7.4,-8.1
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H](C2=CC=NC=C2)CC1 |&1:17|,ASAP-0008611,Train,4.25,,-7.7,-8.6
C=C(CN(C(=O)[C@H]1CN(CC(=O)NC)CC2=CC=C(Cl)C=C21)C1=CN=CC2=CC=CC=C12)C(=O)N1CCCCC1 |&1:6|,ASAP-0008612,Train,4.34,4.99,-8.8,-8.1
O=C(CC1=CN=CC2=CC=CC=C12)NC1=CC=CC=C1,ASAP-0008624,Train,4.29,4.0,-6.9,-7.3
N#CC1=CC=CC(NC(=O)CC2=CN=CC3=CC=CC=C23)=C1,ASAP-0008625,Train,4.25,4.5,-7.0,-7.3
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCN2C=CC=C2C1,ASAP-0008626,Train,4.67,4.51,-8.3,-8.1
O=C(CC1=CN=CC2=CC=CC=C12)N(CC1=CC=CC=C1)C1CCC1,ASAP-0008627,Train,4.81,5.13,-6.5,-7.4
"C[C@H](C(=O)N1CCC[C@H]2CCC(F)(F)C[C@@H]21)C1=CN=CC2=CC=CC=C12 |&1:1,&2:8,15|",ASAP-0008628,Train,4.0,,-7.8,-8.6
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCCCC[C@H]1C1=CC=CC=C1 |&1:20|,ASAP-0008629,Train,5.59,5.27,-7.6,-8.7
CN(C)C(=O)CN(CC1=CC=CC=C1)C(=O)CC1=CN=CC2=CC=CC=C12,ASAP-0008631,Train,4.92,4.55,-7.4,-7.9
O=C(CC1=CN=CC2=CC=CC=C12)N(CCC(F)(F)F)C1CCCCC1,ASAP-0008632,Train,4.33,4.18,-6.5,-7.3
O=C(CC1=CN=CC2=CC=CC=C12)N(CC1=CC(F)=CC=C1F)C1CCCC1,ASAP-0008634,Train,5.14,5.95,-7.2,-8.1
CN(C)CCN(CC1=CC=CC(Cl)=C1)C(=O)CC1=CN=CC2=CC=CC=C12,ASAP-0008635,Train,4.21,4.67,-7.3,-7.4
O=C(CC1=CN=CC2=CC=CC=C12)N(CC1=CC=CC=C1)[C@H]1CCCC12CCC2 |&1:21|,ASAP-0008636,Train,4.72,4.95,-7.6,-7.9
C[C@H](O)CN1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC(Cl)=CC=C2C1=O |o1:6|,ASAP-0008638,Train,4.21,5.31,-8.4,-9.1
C[C@H](O)CN1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC(Cl)=CC=C2C1=O |o1:6|,ASAP-0008639,Train,5.5,6.86,-8.4,-8.9
CN(C)C1=CC=C(N(CC2=CC=CC(Cl)=C2)C(=O)CC2=CN=CC3=CC=CC=C23)N=C1,ASAP-0008642,Train,5.36,6.5,-7.6,-8.0
CNC(=O)CN1C[C@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C3=CC=CC=C32)C2=CC(F)=CC=C2C1=O |o1:7|,ASAP-0008652,Train,4.46,4.55,-8.4,-8.8
CNC(=O)CN1C[C@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C3=CC=CC=C32)C2=CC(F)=CC=C2C1=O |o1:7|,ASAP-0008653,Train,5.67,6.87,-8.5,-8.2
O=C(NCC1=CC=CS1)[C@@H]1CN(C(=O)C2=CN=CC3=CC=CC=C23)CCN1C1=CC=C(Cl)C(Cl)=C1,ASAP-0008659,Train,5.44,7.89,-7.2,-8.6
"CNC(=O)CN1C[C@@]2(C[C@H](CO)N(C3=CN=CC4=CC=CC=C34)C2=O)C2=CC(Cl)=CC=C2C1=O |&1:7,9|",ASAP-0008661,Train,4.73,6.31,-7.9,-7.7
C[C@@H](O)CN1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC(Cl)=CC=C2C1=O |o1:6|,ASAP-0008663,Train,4.74,4.78,-8.1,-8.8
CNC(=O)[C@@H](C)N1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC(Cl)=CC=C2C1=O |o1:8|,ASAP-0008665,Train,5.96,7.43,-8.1,-8.5
CNC(=O)[C@@H](C)N1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC(Cl)=CC=C2C1=O |o1:8|,ASAP-0008667,Train,4.52,5.98,-8.5,-8.7
C[C@@H](O)CN1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC(Cl)=CC=C2C1=O |o1:6|,ASAP-0008669,Train,5.52,6.84,-8.8,-8.1
CNC(=O)[C@H](C)N1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC(Cl)=CC=C2C1=O |o1:8|,ASAP-0008671,Train,5.11,6.69,-8.5,-9.2
CNC(=O)[C@H](C)N1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC(Cl)=CC=C2C1=O |o1:8|,ASAP-0008672,Train,5.68,7.11,-8.5,-9.2
CNCCN1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC(Cl)=CC=C2C1=O |&1:6|,ASAP-0008675,Train,5.48,6.96,-7.8,-8.4
C[C@@H](C(=O)N(C)CC1=CC=CC(Cl)=C1F)C1=CN=CC2=CC=CC=C12,ASAP-0008677,Train,3.88,,-6.4,-8.2
CO[C@H](C)CN1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC(Cl)=CC=C2C1=O |o1:7|,ASAP-0010711,Train,5.73,6.74,-8.0,-8.0
CO[C@@H](C)CN1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC(Cl)=CC=C2C1=O |o1:7|,ASAP-0010713,Train,,4.33,-8.0,-8.7
CO[C@H](C)CN1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC(Cl)=CC=C2C1=O |o1:7|,ASAP-0010714,Train,5.4,6.44,-8.2,-7.9
CC(C)C[C@H]1CN(C(=O)COS(=O)(=O)N2CCOCC2)CCN1CC1=CC=CC(F)=C1 |&1:4|,ASAP-0010719,Train,4.44,5.95,-6.9,-7.0
"O=C(COS(=O)(=O)N1CCOCC1)N1CCN(CC2=CC=CC(Cl)=C2)[C@H]2CCCC[C@H]21 |&1:25,&2:30|",ASAP-0010721,Train,4.79,5.88,-7.6,-7.5
CNC(=O)CN1C[C@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C/C2=C\F)C2=CC(Cl)=CC=C2C1=O |&1:7|,ASAP-0010722,Train,5.06,6.75,-8.5,-8.7
CC(=O)N1CCN(S(=O)(=O)OCC(=O)N2CCN(CC3=CC=CC(Cl)=C3)[C@H](CC(C)C)C2)CC1 |&1:26|,ASAP-0010724,Train,4.77,7.14,-7.3,-7.3
C=C1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@]12CN(CC1=CC=C(OC)C=C1OC)C(=O)C1=CC=C(F)C=C12 |&1:16|,ASAP-0010725,Train,5.28,7.0,-8.9,-8.7
CC(C)C[C@H]1CN(C(=O)COS(=O)(=O)N2CCOCC2)CCN1CC1=CC(Cl)=CC2=CC=CC=C12 |&1:4|,ASAP-0010726,Train,5.09,6.79,-6.9,-7.9
"O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCCCCCOC1=CC=CC2=C1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O |&1:12,&2:43|",ASAP-0010734,Train,5.89,7.23,-7.6,-9.2
"O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCCCCCCCOC1=CC=CC2=C1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O |&1:12,&2:45|",ASAP-0010735,Train,5.03,6.81,-8.3,-8.0
"O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCCOCCOCCOCCOC1=CC=CC2=C1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O |&1:12,&2:49|",ASAP-0010736,Train,5.42,6.47,-7.0,-7.5
CN[C@@H](C)CN1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC(Cl)=CC=C2C1=O |&1:7|,ASAP-0010742,Train,5.42,6.79,-8.5,-8.2
"O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCCOCCOCCOC1=CC=CC2=C1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O |&1:12,&2:46|",ASAP-0010746,Train,4.94,5.9,-6.4,-7.9
"O=C1CC[C@H](N2C(=O)C3=CC=C(N4CCN(C5=CC=C(NC(=O)CN6CC7=CC=C(Cl)C=C7[C@H](C(=O)NC7=CN=CC8=CC=CC=C78)C6)C=C5)CC4)C=C3C2=O)C(=O)N1 |&1:4,&2:33|",ASAP-0010748,Train,4.89,7.09,43.9,23.5
"O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCCOCCOCCOCCOCCOC1=CC=CC2=C1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O |&1:12,&2:52|",ASAP-0010750,Train,5.41,6.35,-6.3,-6.9
"O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O |&1:12,&2:49|",ASAP-0010751,Train,5.05,6.14,-7.0,-7.4
"O=C(COS(=O)(=O)N1CCOCC1)N1CCN(CC2=CC=CC(Cl)=C2)[C@H]2CS(=O)(=O)C[C@H]21 |&1:25,31|",ASAP-0010753,Train,4.67,6.62,-7.5,-7.9
CN1C(=O)C2=CC=C(Cl)C=C2[C@]12CCN(C1=CN=CC3=CC=CC=C13)C2=O |&1:11|,ASAP-0010910,Train,3.43,4.73,-7.6,-8.4
O=C1N[C@]2(CCOC3=CC=C(C(F)F)C=C32)C(=O)N1C1=CN=CC2=CC=CC=C12 |&1:3|,ASAP-0010940,Train,4.76,5.44,-8.8,-8.6
C=CC(=O)NC1=CC=CC(N(CC2=CC=CC(C3=COC=C3)=C2)C(=O)CC2=CN=CC3=CC=CC=C23)=C1,ASAP-0011017,Train,5.58,4.81,-9.3,-8.1
C=CC(=O)NC1=CC=CC(N(CC2=CC=CC(C3=CC=CC=C3)=C2)C(=O)CC2=CN=CC3=CC=CC=C23)=C1,ASAP-0011026,Train,4.96,,-7.4,-7.4
O=C(CC1=CN=CC2=CC=CC=C12)N(CC1=CC=CC(Cl)=C1)C12CC(C1)N(CC1COC1)C2,ASAP-0011039,Train,4.17,5.4,-7.0,-8.5
C=CC(=O)N1CCC2=C1C=CC=C2N(CC1=CC=CC(Cl)=C1)C(=O)CC1=CN=CC2=CC=CC=C12,ASAP-0011040,Train,5.42,5.08,-8.5,-8.5
C=CC(=O)N(C)C1=CC=CC(N(CC2=CC=CC(Cl)=C2)C(=O)CC2=CN=CC3=CC=CC=C23)=C1,ASAP-0011041,Train,6.23,5.76,-8.0,-8.3
C=CC(=O)NC1=CC=CC(N(CC2=CC=C(Cl)C=C2Cl)C(=O)CC2=CN=CC3=CC=CC=C23)=C1,ASAP-0011042,Train,4.99,4.22,-8.1,-7.9
C=CC(=O)NC1=CC=CC(N(CC2=CC(Cl)=CC=C2Cl)C(=O)CC2=CN=CC3=CC=CC=C23)=C1,ASAP-0011043,Train,5.05,4.79,-9.1,-8.3
C=CC(=O)NC1=CC=C(F)C(N(CC2=CC=CC(Cl)=C2)C(=O)CC2=CN=CC3=CC=CC=C23)=C1,ASAP-0011044,Train,5.68,5.28,-8.5,-8.2
CN1C(=O)[C@]2(CCN(C3=CN=CC4=CC=CC=C34)C2=O)C2=CC(Cl)=CC=C21 |o1:4|,ASAP-0011065,Train,4.34,4.04,-7.7,-7.9
CN1C(=O)[C@]2(CCN(C3=CN=CC4=CC=CC=C34)C2=O)C2=CC(Cl)=CC=C21 |o1:4|,ASAP-0011067,Train,5.24,6.38,-7.7,-8.1
O=C(CC1=CN=CC2=CC=CC=C12)N(CC1=CC=CC(Cl)=C1)C12CC(C1)N(C1CC1)C2,ASAP-0011126,Train,4.27,5.31,-7.7,-8.3
"O=C(CC1=CN=CC2=CC=CC=C12)N(CC1=CC=CC(Cl)=C1)[C@]12CC[C@H](C1)N(CC1COC1)C2 |&1:22,&2:25|",ASAP-0011128,Train,4.03,4.7,-8.2,-9.2
CNC(=O)C1(N2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3C)C3=CC(Cl)=CC=C3C2=O)CC1,ASAP-0011129,Train,6.44,8.04,-7.5,-8.0
CC(=O)C1=CC=CC(CN2CCN(C(=O)COS(=O)(=O)N3CCOCC3)C[C@H]2CC(C)C)=C1 |&1:27|,ASAP-0011130,Train,4.45,6.13,-7.5,-7.3
C=CC(=O)NC1=CC=CC(N(CC2=CC=CC3=C2OC=C3)C(=O)CC2=CN=CC3=CC=CC=C23)=C1,ASAP-0011131,Train,5.28,4.77,-9.0,-8.5
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC(=O)NC(C)(C)C)C(=O)C1=CC=C(Cl)C=C12,ASAP-0011133,Train,5.12,6.19,-8.5,-8.6
O=C(CC1=CN=CC2=CC=CC=C12)N1CC2=CC=CC(F)=C2OC2=CC=CC=C21,ASAP-0011135,Train,4.61,5.26,-8.1,-8.3
CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CC#N)C2=CC(F)=CC=C2C1=O,ASAP-0011139,Train,5.58,6.77,-7.5,-8.5
CC(C)NC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CC(Cl)=CC=C2C1=O,ASAP-0011140,Train,5.44,6.53,-8.4,-8.1
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC(=O)NCC1CC1)C(=O)C1=CC=C(Cl)C=C12,ASAP-0011141,Train,6.16,7.23,-8.1,-8.2
CC1=C(NC(=O)[C@H](CB2OC(C)(C)C(C)(C)O2)NC(=O)OC(C)(C)C)C=CC(Br)=C1Cl |&1:6|,ASAP-0011142,Train,6.94,,-7.680258162490508,-8.078132118451025
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN1CC(=O)NN=C1C1=CC=C(Cl)C=C12,ASAP-0011143,Train,5.64,6.35,-8.9,-8.9
N#CC1=CC=C2C(=C1)OC1=C(Cl)C=CC=C1CN2C(=O)CC1=CN=CC2=CC=CC=C12,ASAP-0011145,Train,5.12,,-8.1,-9.3
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC[C@H]1CC1=CC=CC=C1 |&1:18|,ASAP-0011148,Train,4.61,4.51,-6.5,-6.3
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](COC2=CC=CC=C2)C1 |&1:16|,ASAP-0011151,Train,4.28,4.1,-7.5,-8.2
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC(C2CCC2)CC1,ASAP-0011155,Train,4.0,5.67,-6.3,-7.4
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC2(CCC2)C1,ASAP-0011157,Train,3.56,4.56,-7.3,-7.8
O=C(CC1=CN=CC2=CC=CC=C12)N1CC(C2CCCCC2)C1,ASAP-0011160,Train,4.59,4.74,-7.3,-8.4
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC2(CCC2)CC1,ASAP-0011164,Train,5.13,5.79,-7.5,-8.2
CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2COCCF)C2=CC(F)=CC=C2C1=O,ASAP-0011165,Train,5.59,6.96,-8.3,-8.1
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC2=C(C=CS2)C1,ASAP-0011173,Train,4.58,5.84,-7.4,-8.1
CC[C@H]1C2=C(CCN1C(=O)CC1=CN=CC3=CC=CC=C13)SC=C2 |&1:2|,ASAP-0011175,Train,5.38,6.28,-7.7,-7.6
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC(C2=CC=CC=C2)CC1,ASAP-0011179,Train,4.31,4.49,-7.6,-8.8
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC(=O)NC(C)(C)C)C(=O)C1=CC=C(F)C=C12,ASAP-0011181,Train,5.11,6.53,-8.6,-8.5
COC1=CC=CC([C@H]2CCN(C(=O)CC3=CN=CC4=CC=CC=C34)C2)=C1 |&1:7|,ASAP-0011187,Train,4.31,4.43,-7.6,-8.1
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H](CC2CC2)C1 |&1:17|,ASAP-0011191,Train,4.03,4.82,-7.3,-6.8
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H]1CC1CCC1 |&1:17|,ASAP-0011194,Train,4.56,5.15,-7.1,-7.3
CC(C)(C#N)C1=CC=C(N(CC2=CC=CC(Cl)=C2)C(=O)CC2=CN=CC3=CC=CC=C23)C=C1,ASAP-0011195,Train,5.21,6.2,-8.4,-8.3
N#CCC1=CC=C(N(CC2=CC=CC(Cl)=C2)C(=O)CC2=CN=CC3=CC=CC=C23)C=C1,ASAP-0011200,Train,5.99,6.03,-8.3,-7.8
COC1=CC=C(N(CC2=CC=CC(Cl)=C2)C(=O)CC2=CN=CC3=CC=CC=C23)C=C1,ASAP-0011202,Train,5.65,5.92,-8.4,-8.6
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](N2C=NC=N2)C1 |&1:16|,ASAP-0011206,Train,4.27,,-7.1,-7.8
CC1=NN(C2CCN(C(=O)CC3=CN=CC4=CC=CC=C34)CC2)C=C1,ASAP-0011209,Train,4.28,,-7.4,-8.3
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2(CC1)CCC(F)(F)C2,ASAP-0011212,Train,3.88,5.43,-7.6,-8.2
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC(C2=CC=CC(F)=C2)CC1,ASAP-0011214,Train,4.31,4.71,-7.8,-8.6
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](C2=CC=C(Cl)C=C2)C1 |&1:16|,ASAP-0011216,Train,4.3,4.25,-7.8,-8.0
CC1=CC=C(C[C@H]2CCCN(C(=O)CC3=CN=CC4=CC=CC=C34)C2)C=C1 |&1:6|,ASAP-0011218,Train,3.7,4.55,-7.4,-8.0
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](CC2=CC=C(C(F)F)C=C2)C1 |&1:16|,ASAP-0011220,Train,4.33,4.18,-7.2,-8.7
O=C(CC1=CN=CC2=CC=CC=C12)N1CC2=CC=CC=C2[C@H](C2=CC=CS2)C1 |&1:21|,ASAP-0011222,Train,3.7,4.56,-8.3,-8.6
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCCC2=CC=CC=C2C1,ASAP-0011223,Train,4.45,5.24,-7.3,-8.1
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC([C@H](F)C2=CC=CC=C2F)CC1 |&1:17|,ASAP-0011224,Train,4.28,4.5,-8.2,-8.5
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](C2CCCCC2)C1 |&1:16|,ASAP-0011225,Train,3.7,5.26,-7.9,-8.6
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H](C2=CC=CC=C2)C1 |&1:17|,ASAP-0011226,Train,4.92,4.74,-8.3,-8.3
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H](C2=NC=CO2)C1 |&1:17|,ASAP-0011227,Train,4.3,4.12,-6.7,-7.4
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC(C2CCCC2)CC1,ASAP-0011228,Train,4.89,5.35,-7.6,-8.5
O=C1CCCN1C[C@@H]1CCCN1C(=O)CC1=CN=CC2=CC=CC=C12,ASAP-0011229,Train,4.32,,-7.8,-8.4
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H]1C1=CC=CC=C1 |&1:17|,ASAP-0011230,Train,4.24,4.99,-7.4,-7.9
CN(C)C1=CC=CC([C@H]2CCCN2C(=O)CC2=CN=CC3=CC=CC=C23)=C1 |&1:8|,ASAP-0011231,Train,4.21,4.34,-7.8,-8.2
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H]1C1=CC(F)=CC(F)=C1 |&1:17|,ASAP-0011232,Train,3.6,5.73,-8.0,-8.2
CC(C)NC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CC(F)=CC=C2C1=O,ASAP-0011233,Train,5.28,6.65,-8.4,-7.9
O=C(CC1=CN=CC2=CC=CC=C12)N1CCSC[C@H]1C1=CC=CS1 |&1:18|,ASAP-0011235,Train,4.63,5.27,-6.7,-7.1
O=C([C@H]1CCCN1C(=O)CC1=CN=CC2=CC=CC=C12)N1CCSCC1 |&1:2|,ASAP-0011239,Train,4.35,,-6.9,-7.8
O=C(CC1=CN=CC2=CC=CC=C12)N1CCS[C@H](C2=CC=CC=C2)C1 |&1:17|,ASAP-0011241,Train,4.88,4.81,-7.7,-8.3
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCSC[C@H]1C(F)(F)F |&1:19|,ASAP-0011245,Train,4.04,4.36,-7.1,-7.7
C=CC(=O)NC1=CC=CC(N(CC2=CC=CC3=C2SC=C3)C(=O)CC2=CN=CC3=CC=CC=C23)=C1,ASAP-0011246,Train,5.29,4.55,-8.7,-9.1
"C[C@H](CO)C[C@H]1CN(C(=O)CO)CCN1CC1=CC=CC(Cl)=C1 |&1:1,&2:5|",ASAP-0011250,Train,8.62,,-6.5,-7.4
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H]1CC1CC1 |&1:17|,ASAP-0011254,Train,4.6,4.88,-7.1,-6.9
C[C@]1(C2=CC=CN=C2)CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |&1:1|,ASAP-0011255,Train,4.26,,-8.1,-8.5
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC[C@H]1C1=CN=CS1 |&1:18|,ASAP-0011258,Train,4.24,4.49,-7.0,-7.4
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC2(CCCC2)C1,ASAP-0011260,Train,4.0,4.98,-7.5,-8.1
CC1=CC=C([C@H]2CCCN2C(=O)CC2=CN=CC3=CC=CC=C23)C=C1 |&1:5|,ASAP-0011262,Train,4.66,4.32,-7.8,-7.8
CN1C=CC([C@H]2CCN(C(=O)CC3=CN=CC4=CC=CC=C34)C2)=N1 |&1:5|,ASAP-0011263,Train,4.26,,-7.9,-8.2
"O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](C[C@H]2CCCO2)C1 |&1:16,&2:18|",ASAP-0011266,Train,4.25,,-8.0,-8.2
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](CC2CCC2)C1 |&1:16|,ASAP-0011268,Train,4.05,5.03,-7.1,-7.7
O=C(CC1=CN=CC2=CC=CC=C12)N1CCO[C@H](C2=CSC=C2)C1 |&1:17|,ASAP-0011269,Train,4.32,4.56,-7.2,-7.4
O=C(CC1=CN=CC2=CC=CC=C12)N1CC(CCC2=CC=CC=C2)C1,ASAP-0011272,Train,4.29,4.54,-7.2,-8.0
CN1C=C([C@H]2CCN(C(=O)CC3=CN=CC4=CC=CC=C34)C2)C=N1 |&1:4|,ASAP-0011273,Train,4.24,,-8.2,-7.9
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H](N2C=CC=N2)C1 |&1:17|,ASAP-0011276,Train,4.35,4.2,-7.7,-8.5
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H](CC2=NC=CC=N2)C1 |&1:17|,ASAP-0011278,Train,9.0,,-7.8,-8.6
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCN2C3=CC=CC=C3C[C@H]2C1 |&1:25|,ASAP-0011280,Train,4.44,4.84,-7.9,-9.6
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](N2C=CC=N2)C1 |&1:16|,ASAP-0011282,Train,4.3,,-7.7,-7.7
CN1N=CC=C1[C@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |&1:6|,ASAP-0011283,Train,4.44,4.26,-7.3,-8.2
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC[C@H]1C1=CC=CC=C1 |&1:18|,ASAP-0011285,Train,5.18,5.11,-7.1,-7.8
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H](C2CCC2)C1 |&1:17|,ASAP-0011288,Train,4.05,5.17,-7.3,-7.9
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H]1C1CCCC1 |&1:17|,ASAP-0011290,Train,4.53,5.59,-6.7,-7.6
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H](CC(F)(F)F)C1 |&1:17|,ASAP-0011292,Train,4.07,4.99,-6.8,-8.2
O=C(CC1=CN=CC2=CC=CC=C12)N1C[C@H](CF)C2(CCCC2)C1 |&1:15|,ASAP-0011294,Train,4.39,5.43,-8.0,-8.3
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC(CC2=CC(F)=CC=C2F)CC1,ASAP-0011296,Train,4.29,4.27,-8.6,-8.1
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H]1CC1=CC=CC=N1 |&1:17|,ASAP-0011298,Train,4.03,4.11,-7.9,-7.9
"O=C(CC1=CN=CC2=CC=CC=C12)N1C[C@H](F)[C@H](C2=CC=CC=C2)C1 |&1:15,17|",ASAP-0011300,Train,4.05,4.76,-7.7,-8.0
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@@H]1CCC1=CC=CC=N1,ASAP-0011302,Train,4.29,,-7.8,-8.2
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](CC2=CC=C(O)C=C2)C1 |&1:16|,ASAP-0011304,Train,4.31,4.06,-7.7,-8.6
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@](F)(C2=CC=CC=C2)C1 |&1:17|,ASAP-0011306,Train,4.85,4.55,-8.1,-8.8
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC(F)(C2=CC=CC=C2)CC1,ASAP-0011308,Train,3.84,4.63,-7.9,-9.1
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](C2=NC=CO2)C1 |&1:16|,ASAP-0011309,Train,4.25,4.02,-6.7,-7.5
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](CC2=CC=CC(Cl)=C2)C1 |&1:16|,ASAP-0011312,Train,4.04,4.98,-7.8,-8.8
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H](CCC(F)(F)F)C1 |&1:17|,ASAP-0011314,Train,4.64,4.76,-7.4,-7.1
CC1=NC=CC([C@H]2CCCN(C(=O)CC3=CN=CC4=CC=CC=C34)C2)=N1 |&1:6|,ASAP-0011315,Train,4.27,,-8.4,-8.6
O=C(CC1=CN=CC2=CC=CC=C12)N1CC(CC2CCC2)C1,ASAP-0011318,Train,4.74,4.94,-7.0,-7.6
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](C2=CC=CC(Cl)=C2)C1 |&1:16|,ASAP-0011320,Train,3.97,5.04,-7.8,-8.3
CC1=CC=NC([C@H]2CCN(C(=O)CC3=CN=CC4=CC=CC=C34)C2)=C1 |&1:6|,ASAP-0011322,Train,4.28,4.06,-7.7,-8.4
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2(CCCCC2)CC1,ASAP-0011324,Train,4.59,5.99,-7.4,-8.6
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC(C2=CN=CO2)CC1,ASAP-0011325,Train,4.29,4.4,-7.1,-8.3
CC1=NNC([C@H]2CCN(C(=O)CC3=CN=CC4=CC=CC=C34)C2)=C1 |&1:5|,ASAP-0011328,Train,9.0,,-7.8,-8.1
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H](C2=CN=CO2)C1 |&1:17|,ASAP-0011329,Train,4.29,4.06,-7.7,-8.4
N#CC1=CC=C2C(=C1)OC1=C(F)C=CC=C1CN2C(=O)CC1=CN=CC2=CC=CC=C12,ASAP-0011332,Train,4.99,4.81,-7.8,-9.8
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC(CC2CCC2)CC1,ASAP-0011334,Train,4.39,4.97,-7.1,-7.9
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC(C2=CC=CS2)CC1,ASAP-0011336,Train,4.49,4.86,-7.8,-8.2
O=C1NC2=CC=C(Cl)C=C2[C@]12CCN(C1=CN=CC3=CC=CC=C13)C2=O |o1:10|,ASAP-0011338,Train,5.59,6.44,-7.9,-8.3
O=C1NC2=CC=C(Cl)C=C2[C@]12CCN(C1=CN=CC3=CC=CC=C13)C2=O |o1:10|,ASAP-0011340,Train,4.3,4.05,-7.5,-8.1
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](OCC2=CC=CC=C2)C1 |&1:16|,ASAP-0011342,Train,4.27,,-7.4,-8.1
"C[C@H](CO)C[C@H]1CN(C(=O)CCl)CCN1CC1=CC=CC(Cl)=C1 |&1:1,&2:5|",ASAP-0011346,Train,4.23,6.32,-6.2,-7.2
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC(=O)NC1CCC1)C(=O)C1=CC=C(F)C=C12,ASAP-0011347,Train,5.6,6.76,-8.4,-9.0
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC(=O)NC1COC1)C(=O)C1=CC=C(Cl)C=C12,ASAP-0011349,Train,5.7,6.77,-8.3,-8.1
CC1=CC(O[C@H]2CCN(C(=O)CC3=CN=CC4=CC=CC=C34)C2)=CC=N1 |&1:5|,ASAP-0011351,Train,4.25,,-7.6,-8.5
CN1CCC[C@]12CCCN(C(=O)CC1=CN=CC3=CC=CC=C13)C2 |&1:5|,ASAP-0011353,Train,6.69,,-7.5,-8.1
"C[C@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)C[C@H]1N1C=CN=C1 |&1:1,&2:19|",ASAP-0011356,Train,4.32,,-7.2,-7.2
O=C(CC1=CN=CC2=CC=CC=C12)N1CCSC[C@H]1C1CCC1 |&1:18|,ASAP-0011362,Train,3.97,4.61,-6.9,-7.6
"O=C(CC1=CN=CC2=CC=CC=C12)N1C[C@H](F)C[C@H]1C1=CC=CC=C1 |&1:15,&2:18|",ASAP-0011364,Train,4.09,4.77,-7.8,-7.6
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](N2C=CN=C2)C1 |&1:16|,ASAP-0011366,Train,4.25,,-7.3,-7.4
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC(=O)NCC1(F)CC1)C(=O)C1=CC=C(Cl)C=C12,ASAP-0011368,Train,5.76,7.03,-8.0,-8.8
CC1=CC=C(O[C@H]2CCN(C(=O)CC3=CN=CC4=CC=CC=C34)C2)C=N1 |&1:6|,ASAP-0011370,Train,4.27,,-7.4,-8.1
O=C([C@H]1CCCN1C(=O)CC1=CN=CC2=CC=CC=C12)N1CCCCCC1 |&1:2|,ASAP-0011371,Train,4.34,,-7.5,-7.7
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H](CN2C=CN=N2)C1 |&1:17|,ASAP-0011373,Train,4.25,,-8.0,-8.1
O=C(CC1=CN=CC2=CC=CC=C12)N1CC(CC2=CC=NC=C2)C1,ASAP-0011376,Train,9.0,,-7.3,-7.9
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](CC2=CC=NC=C2)C1 |&1:16|,ASAP-0011378,Train,4.26,,-7.4,-8.3
"CC[C@H](C1=CC=CC=C1)[C@H]1CCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:2,&2:9|",ASAP-0011379,Train,4.52,4.92,-7.5,-8.5
CC1=CSC([C@H]2CCCN2C(=O)CC2=CN=CC3=CC=CC=C23)=N1 |&1:5|,ASAP-0011382,Train,4.97,4.32,-7.7,-7.5
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H](N2C=NC=N2)C1 |&1:17|,ASAP-0011384,Train,4.28,,-7.3,-8.0
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](C2=CC=CN=C2)C1 |&1:16|,ASAP-0011385,Train,4.27,4.1,-7.6,-8.1
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H]1CC1=CC=CN=C1 |&1:17|,ASAP-0011388,Train,4.55,,-8.0,-8.0
CC1=CSC([C@H]2CCCN(C(=O)CC3=CN=CC4=CC=CC=C34)C2)=N1 |&1:5|,ASAP-0011390,Train,4.25,4.19,-7.7,-8.2
CC1=CSC(N2CCCN(C(=O)CC3=CN=CC4=CC=CC=C34)CC2)=N1,ASAP-0011391,Train,4.28,,-7.7,-9.4
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H](C(=O)N2CCCCC2)C1 |&1:17|,ASAP-0011394,Train,4.28,,-8.4,-8.6
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H]1CN1C=NC=N1 |&1:17|,ASAP-0011396,Train,4.36,,-7.5,-8.2
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H]1C1=CC=CC=N1 |&1:17|,ASAP-0011398,Train,4.82,4.24,-7.5,-8.1
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H]1C1=CN=C2C=CC=CC2=C1 |&1:17|,ASAP-0011400,Train,4.06,4.01,-8.0,-9.5
"O=C(CC1=CN=CC2=CC=CC=C12)N1C[C@H](C2=CC=CC=C2)O[C@H](C2=CC=C(F)C=C2)C1 |&1:15,&2:23|",ASAP-0011402,Train,3.79,4.17,-8.7,-9.3
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](C2=NC=CS2)C1 |&1:16|,ASAP-0011404,Train,4.3,4.29,-7.1,-8.0
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H](C2=NC=CS2)C1 |&1:17|,ASAP-0011405,Train,4.33,4.33,-7.6,-8.0
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H]1CN1C=CC=N1 |&1:17|,ASAP-0011410,Train,4.37,,-7.1,-8.2
O=C(CC1=CN=CC2=CC=CC=C12)N1CCOC[C@H]1C1=CC=CS1 |&1:18|,ASAP-0011412,Train,4.87,4.53,-7.5,-7.4
N#CC1=CC=C(N(CC2=CC=CC(Cl)=C2)C(=O)CC2=CN=CC3=CC=CC=C23)C=C1,ASAP-0011415,Train,5.79,5.37,-7.8,-8.9
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H]1C1=CC=CC(F)=C1 |&1:17|,ASAP-0011434,Train,4.22,5.77,-7.9,-8.2
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCSC[C@H]1C1CC1 |&1:19|,ASAP-0011438,Train,4.01,4.22,-6.6,-7.5
O=C(CC1=CN=CC2=CC=CC=C12)N1CCSC[C@H]1C1=CC=CC=C1 |&1:18|,ASAP-0011443,Train,4.63,4.94,-7.5,-8.0
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H](C2CCC2)CC1 |&1:17|,ASAP-0011449,Train,4.07,5.48,-7.6,-8.0
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC[C@H](C2=CC=CC=C2)C1 |&1:18|,ASAP-0011451,Train,4.23,4.78,-7.8,-8.6
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](OC2=CC=CC=C2)C1 |&1:16|,ASAP-0011454,Train,7.29,4.26,-7.2,-7.5
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H]1CC1CCCCC1 |&1:17|,ASAP-0011456,Train,5.29,5.05,-7.6,-7.5
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H]1CC1=CC=CS1 |&1:17|,ASAP-0011458,Train,4.75,4.86,-7.0,-6.9
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](SC2=CC=CC(Cl)=C2)C1 |&1:16|,ASAP-0011460,Train,3.69,4.53,-8.3,-8.7
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](C2=CC=CC=C2)C1 |&1:16|,ASAP-0011463,Train,3.32,4.69,-7.3,-8.1
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@](F)(C2=CC=CC(C(F)(F)F)=C2)C1 |&1:16|,ASAP-0011464,Train,4.36,4.38,-8.4,-8.7
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H]1CN1CCC(F)(F)CC1,ASAP-0011465,Train,4.12,4.47,-8.0,-7.8
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H]1CC1=CC=C(F)C=C1F |&1:17|,ASAP-0011466,Train,4.23,4.65,-8.2,-8.1
O=C(CC1=CN=CC2=CC=CC=C12)N1CC(F)(F)C[C@H]1C1=CC=CC=C1 |&1:19|,ASAP-0011467,Train,5.11,4.55,-7.9,-7.9
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@](F)(C2=CC=CC(Cl)=C2)C1 |&1:16|,ASAP-0011468,Train,4.88,4.78,-7.4,-8.2
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H]1CC1=CC=CC=C1 |&1:16|,ASAP-0011469,Train,4.5,4.74,-7.9,-7.7
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCCC[C@H]1CC1=CC=CS1 |&1:19|,ASAP-0011470,Train,4.54,4.85,-7.8,-7.2
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](C2(C3=CC=CC=C3)CC2)C1 |&1:16|,ASAP-0011471,Train,4.39,4.95,-7.8,-9.0
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H]1CC1=CC=C(F)C=C1 |&1:17|,ASAP-0011472,Train,4.33,4.65,-8.2,-7.4
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H]1C1CCCCCC1 |&1:17|,ASAP-0011473,Train,4.05,5.01,-7.5,-8.9
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC[C@H]1CCC1=CC=CC=C1 |&1:18|,ASAP-0011474,Train,4.51,4.67,-6.6,-8.1
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](C2=CC=CC=C2F)C1 |&1:16|,ASAP-0011475,Train,4.07,4.84,-7.2,-8.5
O=C(CC1=CN=CC2=CC=CC=C12)N1CCOC[C@H]1C1=NC2=CC=CC=C2S1 |&1:18|,ASAP-0011476,Train,4.04,4.01,-8.1,-9.0
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H]1C1=CC2=CC=CC=C2S1 |&1:17|,ASAP-0011477,Train,5.08,4.56,-6.4,-8.0
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](C2CCC(F)(F)CC2)C1 |&1:16|,ASAP-0011478,Train,4.29,4.42,-8.0,-8.7
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC[C@H]1C1=NC2=CC=CC=C2S1 |&1:18|,ASAP-0011479,Train,5.06,4.45,-8.1,-9.1
CCC[C@]1(CC2=CC=CC=C2)CCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:3|,ASAP-0011480,Train,5.01,5.1,-6.8,-7.8
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@](C2=CC=CC=C2)(C(F)(F)F)C1 |&1:16|,ASAP-0011481,Train,3.53,4.75,-7.5,-9.1
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC[C@H]1C1CCCC1 |&1:18|,ASAP-0011482,Train,4.78,5.34,-7.0,-7.4
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC(=O)NC1COC1)C(=O)C1=CC=C(F)C=C12,ASAP-0011483,Train,5.5,6.44,-8.4,-8.8
O=C(CC1=CN=CC2=CC=CC=C12)N1CCN(CC2=CC=CC=C2)C[C@H]1C1CC1 |&1:25|,ASAP-0011484,Train,4.32,4.51,-7.4,-7.8
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCN(CC2=CC=CC=C2)CC1,ASAP-0011486,Train,4.26,,-7.7,-8.4
"O=C(CC1=CN=CC2=CC=CC=C12)N1C[C@H](F)C[C@H]1C1=CC=CC(F)=C1 |&1:15,&2:18|",ASAP-0011487,Train,4.1,5.58,-7.6,-8.3
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](C(=O)N2CCCCCC2)C1 |&1:16|,ASAP-0011488,Train,9.0,,-7.7,-8.4
"O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H](C[C@H]2CCOC2)C1 |&1:17,&2:19|",ASAP-0011489,Train,4.33,4.33,-7.7,-8.3
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](CC2=CC=CC=N2)C1 |&1:16|,ASAP-0011490,Train,4.26,4.15,-7.8,-8.3
O=C([C@H]1CC2=CC=CC=C2CN1C(=O)CC1=CN=CC2=CC=CC=C12)N1CCCC1 |&1:2|,ASAP-0011491,Train,4.21,4.61,-8.5,-8.0
"C[C@H]1C[C@H](C2=CSC=C2)CN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:1,&2:3|",ASAP-0011492,Train,4.1,5.05,-7.8,-8.0
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H]1CC1CCCC1 |&1:16|,ASAP-0011493,Train,4.62,4.92,-6.9,-7.6
"C[C@H](C1=CC=CC=C1)[C@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |&1:1,&2:8|",ASAP-0011494,Train,3.69,4.77,-7.1,-8.3
O=C(CC1=CN=CC2=CC=CC=C12)N1CC(CC2=CSC=C2)C1,ASAP-0011495,Train,4.29,4.65,-7.2,-7.7
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H]1CC1=CC=NC=C1 |&1:17|,ASAP-0011497,Train,3.95,,-7.8,-7.6
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC(CC2=CC=CC=N2)CC1,ASAP-0011498,Train,4.22,,-7.4,-8.5
CN1C[C@H](CC2=CC=CC=C2)N(C(=O)CC2=CN=CC3=CC=CC=C23)CC1=O |&1:3|,ASAP-0011499,Train,4.0,4.49,-7.2,-7.5
CN(C1=CC=CC=C1)[C@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |&1:8|,ASAP-0011500,Train,4.25,4.51,-8.3,-8.6
CC1=CC([C@H]2CCN(C(=O)CC3=CN=CC4=CC=CC=C34)C2)=CS1 |&1:4|,ASAP-0011501,Train,3.11,5.09,-7.4,-7.6
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC(C2=NC=CS2)CC1,ASAP-0011502,Train,4.23,4.44,-6.7,-8.2
CC1=NC([C@H]2CCCN2C(=O)CC2=CN=CC3=CC=CC=C23)=CS1 |&1:4|,ASAP-0011503,Train,4.1,4.67,-7.7,-7.1
O=C(CC1=CN=CC2=CC=CC=C12)N1CCN(C2=CC=CN=C2)CC1,ASAP-0011504,Train,,4.04,-7.5,-8.7
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC2=CC=CC=C2CC1,ASAP-0011505,Train,4.04,5.01,-8.0,-9.1
O=C(CC1=CN=CC2=CC=CC=C12)N1CC(CC2=CC=CC=N2)C1,ASAP-0011506,Train,4.24,,-7.0,-8.0
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC(C2=NC=CO2)CC1,ASAP-0011507,Train,4.3,4.11,-7.4,-8.1
"C[C@H]1CC[C@H](C2=CC=CC=C2)N(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |&1:1,&2:4|",ASAP-0011509,Train,4.82,5.02,-7.3,-8.0
CC1=CC(C)=NC([C@H]2CCN(C(=O)CC3=CN=CC4=CC=CC=C34)C2)=N1 |&1:7|,ASAP-0011510,Train,9.0,,-7.6,-8.3
"CCN1CCC[C@H]1[C@H]1CCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:6,&2:7|",ASAP-0011511,Train,4.28,,-6.5,-7.1
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](N2CCCCC2)C1 |&1:16|,ASAP-0011512,Train,,4.08,-7.5,-8.0
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC(C(=O)N2CCCC2)CC1,ASAP-0011514,Train,6.83,,-8.0,-8.7
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@](F)(C2=CC=CC=C2)C1 |&1:16|,ASAP-0011515,Train,4.4,4.73,-7.8,-8.3
O=C(CC1=CN=CC2=CC=CC=C12)N1CCN(CC2=CC=CC=C2)C[C@H]1C1=CC=CC=C1 |&1:25|,ASAP-0011516,Train,4.18,5.15,-8.2,-7.9
C[C@]1(C2=CC=C(F)C=C2)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |&1:1|,ASAP-0011518,Train,4.6,4.84,-7.4,-8.2
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H](N2C=CN=C2)C1 |&1:17|,ASAP-0011519,Train,9.0,4.21,-7.2,-8.0
CC1=CC=CC=C1C[C@H]1CCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:8|,ASAP-0011526,Train,4.09,4.43,-8.4,-8.2
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC(C2=CSC=N2)CC1,ASAP-0011527,Train,,4.1,-7.4,-8.1
C=CC(=O)NC1=CC=C(Cl)C(N(CC2=CC=CC(Cl)=C2)C(=O)CC2=CN=CC3=CC=CC=C23)=C1,ASAP-0011531,Train,5.03,5.3,-8.2,-8.5
CC1(C)CN(C(=O)CC2=CN=CC3=CC=CC=C23)[C@H]1C1=CC=CS1 |&1:18|,ASAP-0011533,Train,4.6,4.86,-6.8,-6.9
C=C(CN(C(=O)[C@H]1CN(CC(=O)NC)CC2=CC=C(Cl)C=C21)C1=CN=CC2=CC=CC=C12)C(=O)NCC1=CC=C(OC)C=C1Cl,ASAP-0011656,Train,,7.48,-7.7,-8.2
C=C(CN(C(=O)[C@H]1CN(CC(=O)NC)CC2=CC=C(Cl)C=C21)C1=CN=CC2=CC=CC=C12)C(=O)NCC1=CC=C(Br)C=C1C,ASAP-0011676,Train,,6.84,-7.3,-8.4
C=C(CN(C(=O)[C@H]1CN(CC(=O)NC)CC2=CC=C(Cl)C=C21)C1=CN=CC2=CC=CC=C12)C(=O)N(CC1=CC=CC=C1)[C@H]1CCS(=O)(=O)C1,ASAP-0011892,Train,9.0,,-8.0,-8.9
C=C(CN(C(=O)[C@H]1CN(CC(=O)NC)CC2=CC=C(Cl)C=C21)C1=CN=CC2=CC=CC=C12)C(=O)N1CCC(C)(C(=O)NC)CC1,ASAP-0011947,Train,6.59,,-8.7,-8.9
C=C(CN(C(=O)[C@H]1CN(CC(=O)NC)CC2=CC=C(Cl)C=C21)C1=CN=CC2=CC=CC=C12)C(=O)N1CC[C@@H](C2=CC=C(F)C=C2)[C@H](COC2=CC=C3OCOC3=C2)C1,ASAP-0012097,Train,6.41,,-7.7,-8.5
C=C(CN(C(=O)[C@H]1CN(CC(=O)NC)CC2=CC=C(Cl)C=C21)C1=CN=CC2=CC=CC=C12)C(=O)NC1=NC=C(C(F)(F)F)C=C1,ASAP-0012168,Train,,6.53,-8.6,-8.4
C=C(CN(C(=O)[C@H]1CN(CC(=O)NC)CC2=CC=C(Cl)C=C21)C1=CN=CC2=CC=CC=C12)C(=O)NC1=CC=C2OCCOC2=C1,ASAP-0012230,Train,6.6,,-8.4,-8.8
C=C(CNC1=CC=CC(N(CC2=CC=CC(Cl)=C2)C(=O)CC2=CN=CC3=CC=CC=C23)=C1)C(=O)NC1=CC=CC=C1,ASAP-0012326,Train,4.79,4.99,-7.9,-8.0
O=C(CC1=CN=CC2=CC=CC=C12)N1CC2=CC=CC=C2[C@H](CC2CCCCC2)C1 |&1:21|,ASAP-0012341,Train,5.53,4.77,-7.9,-8.1
O=C(CC1=CN=CC2=CC=CC=C12)N1CC2=CC=CC=C2[C@H](C2=CC=CC=C2)C1 |&1:21|,ASAP-0012343,Train,4.99,4.55,-6.7,-7.2
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H](N2CCCC2)C1 |&1:17|,ASAP-0012345,Train,9.0,,-7.6,-8.4
CC1=CC=C(CN2CCCN(C(=O)CC3=CN=CC4=CC=CC=C34)CC2)C=C1,ASAP-0012347,Train,4.32,,-7.6,-8.5
CC1=CC(NC(=O)NC2=CN(CC(C)C)C(=O)C3=CC=CC=C23)=NO1,ASAP-0012422,Train,5.03,5.2,-7.1,-7.4
C=CC(=O)NC1=CC=CC(N(CC2=CC=CC(C(=N)N)=C2)C(=O)CC2=CN=CC3=CC=CC=C23)=C1,ASAP-0013251,Train,4.27,5.18,-9.3,-8.3
CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2COC)C2=CC(Cl)=CC=C2C1=O,ASAP-0013267,Train,5.89,7.54,-8.3,-8.5
COC[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(C)C(=O)C1=CC=C(Cl)C=C12,ASAP-0013270,Train,3.8,5.48,-8.5,-8.3
"O=C(CCl)N1CCN(CC2=CC=CC(Cl)=C2)[C@H]2CS(=O)(=O)C[C@H]21 |&1:16,&2:22|",ASAP-0013279,Train,4.54,7.26,-6.5,-6.8
C#CC1=CC=C(NC(=O)C=C)C=C1N(CC1=CC=CC(Cl)=C1)C(=O)CC1=CN=CC2=CC=CC=C12,ASAP-0013314,Train,4.46,,-8.1,-8.3
C=C(CN(C(=O)[C@H]1CN(CC(=O)NC)C(=O)C2=CC=C(Cl)C=C21)C1=CN=CC2=CC=CC=C12)C(=O)O |&1:6|,ASAP-0013315,Train,4.19,5.46,-8.0,-7.8
CN1CCN(CC2=CC=CC=C2B2OC(C)(C)C(C)(C)O2)CC1,ASAP-0013401,Train,3.61,,-7.680258162490508,-8.078132118451025
CN1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC(CC#N)=CC=C2C1=O |o1:3|,ASAP-0013402,Train,4.31,4.02,-8.0,-8.1
CN1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC(CC#N)=CC=C2C1=O |o1:3|,ASAP-0013403,Train,3.84,4.39,-8.6,-8.0
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(F)=CC=C2C1=O,ASAP-0013404,Train,4.07,6.83,-9.0,-8.8
CC1=CC=CC=C1NC(=O)C[C@H]1SC(=O)N(C2=CC=CC=C2)C1=O |&1:11|,ASAP-0013612,Train,4.83,6.23,-6.8,-7.4
CN1N=C(C2=CC=C(C(F)(F)F)C=C2)N=C2C1=NC(=O)N(C)C2=O,ASAP-0013629,Train,6.9,,-7.4,-8.0
COC1=CC=C(C(=O)NC2=CC=CC(/C=C3/C(=O)NC(=O)C4=CC=CC=C34)=C2)C=C1,ASAP-0013646,Train,,5.04,-9.0,-9.3
C=C(CN(C)C1=CC=CC(N(CC2=CC=CC(Cl)=C2)C(=O)CC2=CN=CC3=CC=CC=C23)=C1)C(=O)NC1=CC=CC=C1,ASAP-0013713,Train,4.84,4.46,-7.4,-7.9
CCC(=O)NC1=CC=CC(N(CC2=CC=CC=C2)C(=O)CC2=CN=CC3=CC=CC=C23)=C1,ASAP-0013715,Train,5.77,4.55,-8.0,-8.3
"C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=NN=CN1C)C(=O)C1=CC=C(F)C=C12 |a:1,16|",ASAP-0013735,Train,5.47,6.37,-8.9,-9.2
C=C(CN(C(=O)[C@H]1CN(CC(=O)NC)CC2=CC=C(Cl)C=C21)C1=CN=CC2=CC=CC=C12)C(=O)NCC1=CC=C(OC)C=C1Cl |&1:6|,ASAP-0013743,Train,4.25,7.91,-7.7,-7.9
"CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2COC(C)C)C2=CC(Cl)=CC=C2C1=O |a:7,22|",ASAP-0013832,Train,5.55,6.94,-8.2,-9.0
"CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2COC(C)C)C2=CC(F)=CC=C2C1=O |a:7,22|",ASAP-0013834,Train,5.27,6.73,-8.6,-8.4
C=C(CN(C(=O)[C@H]1CN(CC(=O)NC)CC2=CC=C(Cl)C=C21)C1=CN=CC2=CC=CC=C12)C(=O)NC1=CC=C(N2C=CC=N2)C=C1 |&1:6|,ASAP-0013836,Train,4.81,5.55,-8.1,-8.9
CNC(=O)C1(N2C[C@]3(CCN(C4=CN=CC5=CC=CC=C45)C3=O)C3=CC(Cl)=CC=C3C2=O)CC1 |a:7|,ASAP-0014212,Train,5.78,7.54,-8.7,-8.6
CNC(=O)C1(N2C[C@@]3(CCN(C4=CN=CC5=CC=CC=C45)C3=O)C3=CC(Cl)=CC=C3C2=O)CC1 |a:7|,ASAP-0014213,Train,9.0,4.4,-9.7,-8.9
"C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=NC=CC=N1)C(=O)C1=CC=C(F)C=C12 |a:1,16|",ASAP-0014553,Train,5.44,6.25,-8.2,-8.5
"C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=NN=NN1)C(=O)C1=CC=C(F)C=C12 |a:1,16|",ASAP-0014554,Train,4.56,5.67,-8.9,-9.2
"O=C1C2=CC=C(Cl)C=C2[C@@]2(CN1CCNCC(F)(F)F)C(=O)N(C1=CN=CC3=CC=CC=C13)C[C@@H]2CNC1=NC=CC=N1 |a:9,34|",ASAP-0014582,Train,5.94,6.91,-7.9,-9.2
"CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CNC2=CC=NN2)C2=CC(Cl)=CC=C2C1=O |a:7,22|",ASAP-0014608,Train,6.3,8.1,-8.4,-9.3
"CC1=NC(CN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3C)C3=CC(F)=CC=C3C2=O)=CN1 |a:7,22|",ASAP-0014618,Train,6.3,7.56,-9.1,-9.0
"CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CNC2=CNN=C2)C2=CC(Cl)=CC=C2C1=O |a:7,22|",ASAP-0014646,Train,5.41,7.21,-9.5,-9.2
C=C(CN(C(=O)[C@H]1CN(CC(=O)NC)C(=O)C2=CC=C(Cl)C=C21)C1=CN=CC2=CC=CC=C12)C(=O)NCC1=CC=C(OC)C=C1Cl |&1:6|,ASAP-0014649,Train,4.42,7.64,-7.8,-8.1
C=CC(=O)NC1=CC=CC(N(CC2=CC=CC(C3=CNC=C3)=C2)C(=O)CC2=CN=CC3=CC=CC=C23)=C1,ASAP-0014654,Train,4.59,4.05,-9.7,-9.2
C=C(CN(C(=O)[C@H]1CN(CC(=O)NC)C(=O)C2=CC=C(Cl)C=C21)C1=CN=CC2=CC=CC=C12)C(=O)NC1=CC=C(N2C=CC=N2)C=C1 |&1:6|,ASAP-0014740,Train,4.41,5.93,-7.2,-8.9
"CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CNC2=CC=NC(C)=N2)C2=CC(Cl)=CC=C2C1=O |a:7,22|",ASAP-0014887,Train,6.76,7.5,-9.5,-9.9
"COC[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=CNN=C1)C(=O)C1=CC=C(Cl)C=C12 |a:3,18|",ASAP-0014938,Train,5.99,7.26,-8.6,-9.0
"C=C(C(=O)OC)[C@H]1C[C@]2(CN(CC(=O)OC(C)(C)C)C(=O)C3=CC=C(Cl)C=C32)C(=O)N1C1=CN=CC2=CC=CC=C12 |&1:6,&2:8|",ASAP-0014946,Train,4.24,6.17,-7.7,-7.9
"O=C1C2=CC=C(Cl)C=C2[C@@]2(CN1CCN1CC3(COC3)C1)C(=O)N(C1=CN=CC3=CC=CC=C13)C[C@@H]2CNC1=NC=CC=N1 |a:9,35|",ASAP-0015114,Train,6.43,7.24,-9.2,-9.8
"C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CCN(C)C)C(=O)C1=CC=C(Cl)C=C12 |a:1,16|",ASAP-0015235,Train,6.36,7.38,-7.7,-8.4
"CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CF)C2=CC(Cl)=CC=C2C1=O |a:7,22|",ASAP-0015380,Train,5.77,7.51,-8.2,-8.5
"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|",ASAP-0015385,Train,6.5,8.0,-8.2,-9.1
"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=CC=NC=N1 |a:9,32|",ASAP-0015916,Train,6.63,7.13,-8.9,-9.1
"C=C(C(=O)O)[C@H]1C[C@]2(CN(CC(=O)OC(C)(C)C)C(=O)C3=CC=C(Cl)C=C32)C(=O)N1C1=CN=CC2=CC=CC=C12 |&1:5,&2:7|",ASAP-0016104,Train,3.56,5.53,-8.2,-7.7
"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|",ASAP-0016106,Train,6.58,8.02,-8.0,-8.9
"C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CCN1CCOC(F)(F)C1)C(=O)C1=CC=C(Cl)C=C12 |a:1,16|",ASAP-0016110,Train,6.4,7.89,-8.2,-9.0
"CNCCN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2COCC2(F)CC2)C2=CC(Cl)=CC=C2C1=O |a:6,21|",ASAP-0016433,Train,5.64,7.7,-8.9,-8.1
"C#CC(=O)N1CCN(CC2=CC=CC(Cl)=C2)[C@H]2CS(=O)(=O)C[C@H]21 |&1:16,&2:22|",ASAP-0016438,Train,4.6,5.32,-6.3,-6.6
"C=CC(=O)N1CCN(CC2=CC=CC(Cl)=C2)[C@H]2CS(=O)(=O)C[C@H]21 |&1:16,&2:22|",ASAP-0016439,Train,1.43,,-6.9,-6.8
C=CC(=O)N1CCCC2=C1C=CC=C2N(CC1=CC=CC(C(=O)NC)=C1)C(=O)CC1=CN=CC2=CC=CC=C12,ASAP-0016440,Train,4.45,4.2,-9.5,-8.8
"C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(C1CNC1)C(=O)C1=CC=C(Cl)C=C12 |a:1,16|",ASAP-0016511,Train,6.16,7.27,-8.6,-8.9
"CNCCN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2COCC2(F)COC2)C2=CC(Cl)=CC=C2C1=O |a:6,21|",ASAP-0016546,Train,5.63,6.89,-8.1,-8.5
CCC(=O)N1CCCC2=C1C=CC=C2N(CC1=CC=CC(Cl)=C1)C(=O)CC1=CN=CC2=CC=CC=C12,ASAP-0016547,Train,5.69,5.89,-9.2,-8.3
"O=C(N1CCN(CC2=CC=CC(Cl)=C2)[C@H]2CS(=O)(=O)C[C@H]21)C12CC1C2 |&1:14,&2:20|",ASAP-0016548,Train,4.25,,-6.7,-7.1
"N#CN1CCN(CC2=CC=CC(Cl)=C2)[C@H]2CS(=O)(=O)C[C@H]21 |&1:14,&2:20|",ASAP-0016748,Train,8.56,,-6.4,-6.5
C=CC(=O)N1CCCC2=C1C=CC=C2N(C(=O)CC1=CN=CC2=CC=CC=C12)C1(C2=CC=CC(Cl)=C2)COC1,ASAP-0017148,Train,5.01,4.99,-9.2,-8.3
"C=C(C(=O)NC1=CC=CC=C1)[C@H]1C[C@]2(CN(CC(=O)NC)C(=O)C3=CC=C(Cl)C=C32)C(=O)N1C1=CN=CC2=CC=CC=C12 |&1:11,&2:13|",ASAP-0017393,Train,4.59,5.59,-9.5,-7.4
"CC#CC(=O)N1CCN(CC2=CC=CC(Cl)=C2)[C@H]2CS(=O)(=O)C[C@H]21 |&1:17,&2:23|",ASAP-0017420,Train,4.18,,-6.9,-6.8
C=CC(=O)N1CCCC2=C1C=CC=C2N(CC1=CC=CC(C2=CC=CN2)=C1)C(=O)CC1=CN=CC2=CC=CC=C12,ASAP-0017428,Train,5.41,4.79,-10.2,-8.9
C=CC(=O)N1CCCC2=C1C=CC=C2N(CC1=CC=CC(N2CC3(CCC3)C2)=C1)C(=O)CC1=CN=CC2=CC=CC=C12,ASAP-0017433,Train,4.8,,-9.3,-8.4
"CNCCN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2COCC2CS(=O)(=O)C2)C2=CC(Cl)=CC=C2C1=O |a:6,21|",ASAP-0017447,Train,6.39,7.26,-9.3,-9.0
"CNCCN1C[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:6,21|",ASAP-0017450,Train,6.75,7.4,-9.6,-8.8
"CNCCN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2COCC2COC2)C2=CC(Cl)=CC=C2C1=O |a:6,21|",ASAP-0017451,Train,5.58,6.92,-8.0,-8.2
C=CC(=O)N1CCCC2=C1C=CC=C2N(CC1=CC=CC([C@H]2CCCN2)=C1)C(=O)CC1=CN=CC2=CC=CC=C12 |&1:21|,ASAP-0021055,Train,4.27,4.26,-9.7,-9.0
"C[C@H](OC(C)(C)C)[C@@H](NC(=O)OCC1=CC=CC(OCCCCCCOC2=CC=CC3=C2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)=C1)C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O |a:1,7,49,60,64,&1:35|",ASAP-0021103,Train,4.16,5.41,-6.8,-6.0
C=CC(=O)N1CCC2=CC=C(N(CC3=CC=CC(Cl)=C3)C(=O)CC3=CN=CC4=CC=CC=C34)C=C21,ASAP-0021173,Train,6.34,5.75,-8.8,-9.3
C=CC(=O)N1CCCC2=CC=C(N(CC3=CC=CC(Br)=C3)C(=O)CC3=CN=CC4=CC=CC=C34)C=C21,ASAP-0021181,Train,6.35,7.62,-8.2,-9.0
C=CC(=O)N1CCCC2=CC=C(N(CC3=CC=CC(Cl)=C3)C(=O)CC3=CN=CC4=C(F)C=CC=C34)C=C21,ASAP-0022456,Train,6.14,7.41,-8.7,-8.7
C=CC(=O)N1CCCC2=CC=C(N(CC3=CC=CC(C4=CC=CC=C4)=C3)C(=O)CC3=CN=CC4=CC=CC=C34)C=C21,ASAP-0022457,Train,5.03,5.88,-9.2,-10.0
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,ASAP-0022458,Train,5.8,7.4,-8.6,-8.6
C=CC(=O)N1CCCC2=CC=C(N(C(=O)CC3=CN=CC4=CC=CC=C34)N(C)C3=CC=CC(Cl)=C3)C=C21,ASAP-0022459,Train,5.79,8.19,-7.9,-8.9
C=CC[C@H](NC1=CC=CC(C2=NNN=N2)=C1)C1=CC(Cl)=CC(NC(=O)OCC2=CC=CC=C2)=C1 |&1:3|,ASAP-0027823,Train,4.54,4.11,-8.1,-7.7
C=CC[C@H](NC1=CC=CC(C2=NNN=N2)=C1)C1=CC(Cl)=CC2=C1C=NN2 |&1:3|,ASAP-0027832,Train,4.65,,-8.0,-8.2
C=CC[C@H](NC1=CC(Cl)=CC(NC(=O)OCC2=CC=CC=C2)=C1)C1=CC=CC(CN)=C1 |&1:3|,ASAP-0027971,Train,4.43,4.43,-7.6,-8.1
C=CC[C@H](NC1=CC=CC(C(=O)O)=C1)C1=CC(Cl)=CC2=C1C=NN2 |&1:3|,ASAP-0028005,Train,4.39,4.42,-7.3,-7.7
"CCNS(=O)(=O)OCC(=O)N1CCN(CC2=CC=CC(Cl)=C2)[C@H]2CS(=O)(=O)C[C@@H]21 |&1:22,28|",ASAP-0028857,Train,2.74,,-7.2,-7.6
"CNS(=O)(=O)OCC(=O)N1CCN(CC2=CC=CC(Cl)=C2)[C@H]2CS(=O)(=O)C[C@@H]21 |&1:21,27|",ASAP-0028869,Train,4.25,,-6.9,-7.7
"CC(C)CNS(=O)(=O)OCC(=O)N1CCN(CC2=CC=CC(Cl)=C2)[C@H]2CS(=O)(=O)C[C@@H]21 |&1:24,30|",ASAP-0028899,Train,6.0,7.26,-7.1,-7.7
C=CC(=O)N1C[C@H](CO)CC2=CC=C(N(CC3=CC=CC(Cl)=C3)C(=O)CC3=CN=CC4=CC=CC=C34)C=C21 |&1:6|,ASAP-0028927,Train,5.71,,-9.2,-8.2
"CC(C)NS(=O)(=O)OCC(=O)N1CCN(CC2=CC=CC(Cl)=C2)[C@H]2CS(=O)(=O)C[C@@H]21 |&1:23,29|",ASAP-0028930,Train,4.52,,-7.3,-7.6
"O=C1C2=CC=C(Cl)C=C2[C@@]2(CN1CC1CNC1)C(=O)N(C1=CN=CC3=CC=CC=C13)C[C@@H]2CNC1=NN=CS1 |a:9,31|",ASAP-0028932,Train,6.58,7.56,-9.1,-9.4
C=CC(=O)N1CCCCC2=CC=C(N(CC3=CC=C(Cl)C=C3)C(=O)CC3=CN=CC4=CC=CC=C34)C=C21,ASAP-0028934,Train,4.55,4.56,-8.8,-7.6
C=CC[C@H](NC1=CC=CC(Cl)=C1)C1=CC=CC(C2=NNN=N2)=C1 |&1:3|,ASAP-0028977,Train,4.87,4.62,-7.2,-8.0
C=CC(=O)N1C[C@H](C(N)=O)CC2=CC=C(N(CC3=CC=CC(Cl)=C3)C(=O)CC3=CN=CC4=CC=CC=C34)C=C21 |&1:6|,ASAP-0029037,Train,6.05,6.66,-8.9,-9.1
C=CC[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1C=NN2 |&1:3|,ASAP-0029049,Train,4.35,4.65,-7.6,-7.3
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@]2(CC=CCO2)C1 |&1:16|,ASAP-0029271,Train,,5.16,-7.3,-7.8
"C[C@H](F)[C@H]1CCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:1,&2:3|",ASAP-0029276,Train,,4.07,-6.8,-7.2
CNS(=O)(=O)[C@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |&1:5|,ASAP-0029282,Train,,4.25,-7.1,-7.7
"O=C(CC1=CN=CC2=CC=CC=C12)N1[C@H]2CC[C@H]1C1=NC=CC=C12 |&1:14,&2:17|",ASAP-0029289,Train,,4.65,-7.680258162490508,-8.078132118451025
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@@H](OC2=CC=C(F)C=C2)C1 |a:16|,ASAP-0029293,Train,,4.46,-8.0,-8.6
CN1C=C([C@H]2CCCN2C(=O)CC2=CN=CC3=CC=CC=C23)C(C(F)F)=N1 |&1:4|,ASAP-0029300,Train,,4.31,-8.1,-7.7
"COC1=CC=CC=C1[C@@H]1C[C@H](C)CCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:8,10|",ASAP-0029303,Train,6.22,5.98,-7.0,-8.1
CO[C@]1(C(F)(F)F)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |&1:2|,ASAP-0029313,Train,,5.07,-7.3,-7.9
CC(C)C1=NC([C@H]2CCCN(C(=O)CC3=CN=CC4=CC=CC=C34)C2)=NO1 |&1:6|,ASAP-0029315,Train,,4.04,-8.0,-8.3
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@]2(C=CC3=CC=CC=C3O2)C1 |&1:17|,ASAP-0029324,Train,,4.17,-7.5,-8.2
N#CC1(C2=CC=CC=C2)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,ASAP-0029333,Train,4.6,5.36,-7.5,-8.1
"O=C1C[C@H]2CCN(C(=O)CC3=CN=CC4=CC=CC=C34)C[C@H]2N1 |&1:3,21|",ASAP-0029335,Train,,4.03,-7.4,-8.4
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](C2=CC=CC(F)=C2)C1 |&1:16|,ASAP-0029337,Train,,5.07,-7.7,-8.2
C[C@]1(C2=CC=CC=C2)CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |&1:1|,ASAP-0029342,Train,,4.57,-7.9,-8.3
"O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H]2CCC(F)(F)C[C@H]2C1 |&1:16,&2:23|",ASAP-0029343,Train,5.17,6.05,-7.8,-9.0
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@]2(CCCC3=CC=CC=C32)C1 |&1:16|,ASAP-0029346,Train,,5.26,-8.0,-8.9
"C[C@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)[C@@H](C2CCOCC2)C1 |&1:1,18|",ASAP-0029353,Train,,5.13,-7.7,-8.2
CN1N=CC=C1[C@H]1CCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:6|,ASAP-0029358,Train,,4.26,-7.4,-7.5
"CC[C@H]1C[C@@H](C(F)(F)F)CCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:2,4|",ASAP-0029363,Train,5.64,5.89,-7.2,-7.4
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H]1C=CC1=CC=CS1 |&1:17|,ASAP-0029365,Train,,4.88,-7.6,-7.4
"O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@]2(C1)OC[C@H]1C[C@H]12 |&1:17,&2:21,23|",ASAP-0029392,Train,,4.02,-7.5,-8.2
"CO[C@H]1[C@H]2C[C@H]3CN(C(=O)CC4=CN=CC5=CC=CC=C45)[C@H]1[C@H]3C2 |&1:2,&2:3,&3:5,&4:21,&5:22|",ASAP-0029396,Train,,4.23,-7.680258162490508,-8.078132118451025
"O=C(CC1=CN=CC2=CC=CC=C12)N1[C@H]2C=CC[C@H]1CCC2 |&1:14,&2:18|",ASAP-0029400,Train,4.4,5.24,-7.3,-7.2
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](S(=O)(=O)C(F)F)C1 |&1:16|,ASAP-0029402,Train,,4.63,-7.4,-8.3
"O=C(CC1=CN=CC2=CC=CC=C12)N1C[C@@H]2[C@H](C1)[C@H]2C(F)F |a:15,16,18|",ASAP-0029403,Train,,4.96,-7.0,-7.6
CS(=O)(=O)CC[C@H]1CCCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:6|,ASAP-0029405,Train,,4.06,-6.7,-7.8
CC1(C2=CC=CC=C2)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,ASAP-0029407,Train,,5.16,-7.4,-8.5
CC(C)[C@]1(C#N)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |&1:3|,ASAP-0029408,Train,4.75,5.9,-6.9,-7.1
"CCO[C@H]1C[C@H](C)N(C(=O)CC2=CN=CC3=CC=CC=C23)[C@H](C)C1 |&1:3,&2:5,&3:21|",ASAP-0029411,Train,,4.57,-6.6,-7.1
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H]1C1=NOC(C2CC2)=C1 |&1:17|,ASAP-0029413,Train,,4.51,-7.6,-8.3
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC[C@H]1CC(F)(F)F |&1:18|,ASAP-0029414,Train,,4.32,-6.7,-7.4
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H](C2=CC=CC(F)=C2)C1 |&1:17|,ASAP-0029417,Train,,5.1,-8.2,-8.8
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC(C2=CC=NO2)CC1,ASAP-0029418,Train,,4.87,-7.9,-8.3
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H](C2=NOC=C2)C1 |&1:17|,ASAP-0029425,Train,,4.47,-7.6,-8.4
"O=C(CC1=CN=CC2=CC=CC=C12)N1C[C@H]2CS(=O)(=O)C[C@H]2C1 |a:15,21|",ASAP-0029426,Train,,4.63,-7.6,-8.4
CCC1=NOC([C@H]2CCCN2C(=O)CC2=CN=CC3=CC=CC=C23)=C1 |&1:6|,ASAP-0029434,Train,,4.25,-7.3,-7.6
"O=C(CC1=CN=CC2=CC=CC=C12)N1C[C@H]2COC[C@@]2(C2=CC=CC=C2)C1 |&1:15,19|",ASAP-0029438,Train,,5.17,-7.8,-8.6
"O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H]2CCO[C@H]2C1 |&1:16,20|",ASAP-0029439,Train,,4.23,-6.7,-7.8
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H](C2CCOCC2)C1 |&1:17|,ASAP-0029444,Train,,4.34,-7.0,-8.1
CCC1=CC=CC([C@H]2CCN(C(=O)CC3=CN=CC4=CC=CC=C34)C2)=C1 |&1:7|,ASAP-0029447,Train,,4.55,-7.9,-8.3
"O=C(CC1=CN=CC2=CC=CC=C12)N1C[C@H]2CCCCCC[C@H]2C1 |&1:15,&2:22|",ASAP-0029448,Train,4.53,5.87,-8.0,-8.2
"CN1C[C@H]2[C@H](CCCN2C(=O)CC2=CN=CC3=CC=CC=C23)C1=O |&1:3,4|",ASAP-0029449,Train,,4.05,-7.5,-8.3
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H]1CCCN1C=CC=N1 |&1:17|,ASAP-0029452,Train,,4.15,-7.3,-7.7
"O=C(CC1=CN=CC2=CC=CC=C12)N1C[C@H]2C=C[C@H]1CC2 |&1:15,&2:18|",ASAP-0029459,Train,,4.66,-7.680258162490508,-8.078132118451025
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2(C=CC3=CC=CC=C3O2)CC1,ASAP-0029460,Train,4.23,5.79,-8.3,-9.3
"O=C(CC1=CN=CC2=CC=CC=C12)N1C[C@H](C2=CC=CC=C2)[C@H]2CCC[C@H]21 |&1:15,&2:22,&3:26|",ASAP-0029464,Train,,5.2,-8.4,-9.1
"COC[C@H]1CC[C@@H](C2=CC=C(F)C=C2)N1C(=O)CC1=CN=CC2=CC=CC=C12 |a:3,6|",ASAP-0029465,Train,,5.01,-6.9,-7.4
"CC1=NN=C(NC[C@H]2CN(C3=CN=CC4=CC=CC=C34)C(=O)[C@@]23CN(CC2=NNC=C2)C(=O)C2=CC=C(Cl)C=C23)S1 |a:7,22|",ASAP-0029469,Train,7.34,7.62,-9.3,-8.6
"CC1(C)CN(C(=O)CC2=CN=CC3=CC=CC=C23)[C@H]2COC[C@H]21 |&1:18,22|",ASAP-0029472,Train,,4.42,-7.5,-7.4
CCO[C@@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |a:3|,ASAP-0029474,Train,,4.14,-7.0,-7.5
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC[C@H]1C1=NOC=N1 |&1:18|,ASAP-0029475,Train,,4.37,-7.3,-8.1
COC1=CC=CC(C[C@H]2CCCN2C(=O)CC2=CN=CC3=CC=CC=C23)=C1 |&1:8|,ASAP-0029476,Train,4.26,5.23,-7.8,-8.1
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@]2(CC(C(F)F)=NO2)C1 |&1:16|,ASAP-0029482,Train,,4.62,-7.9,-8.2
CN1C=C([C@H]2CCCCN2C(=O)CC2=CN=CC3=CC=CC=C23)C=N1 |&1:4|,ASAP-0029483,Train,,4.27,-7.5,-7.9
CC1=CSC(C[C@H]2CCCN(C(=O)CC3=CN=CC4=CC=CC=C34)C2)=N1 |&1:6|,ASAP-0029485,Train,,4.17,-7.3,-7.9
"O=C(CC1=CN=CC2=CC=CC=C12)N1C[C@H]2[C@@](C3=CC=CC=C3)(C1)CS2(=O)=O |&1:15,16|",ASAP-0029487,Train,,4.75,-8.7,-9.0
O=C(C1=CC=CS1)C1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,ASAP-0029488,Train,,4.78,-6.7,-7.7
CC1=NN(C[C@H]2CCCCN2C(=O)CC2=CN=CC3=CC=CC=C23)C(C)=C1 |&1:5|,ASAP-0029489,Train,,4.19,-8.2,-8.4
"C[C@H]1CCC[C@H](CCN(C)C)N1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:1,&2:5|",ASAP-0029490,Train,,4.24,-6.5,-7.2
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2=NOC=C2C1,ASAP-0029494,Train,4.5,5.49,-7.3,-8.1
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](OC2=CC=CC(F)=C2)C1 |&1:16|,ASAP-0029495,Train,,4.86,-8.0,-8.7
"C[C@H]1CN(C(=O)CC2=CN=CC3=CC=CC=C23)[C@H](C)CC1=O |&1:1,&2:17|",ASAP-0029499,Train,,4.14,-7.3,-7.7
CN1C=C([C@H]2CN(C(=O)CC3=CN=CC4=CC=CC=C34)CC2(C)C)C=N1 |&1:4|,ASAP-0029500,Train,,4.34,-7.1,-8.2
C[C@H]1CC(F)(F)CCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:1|,ASAP-0029502,Train,5.57,5.32,-7.0,-7.6
CC1=NN=C([C@H]2CCCCN2C(=O)CC2=CN=CC3=CC=CC=C23)O1 |&1:5|,ASAP-0029509,Train,,4.01,-8.0,-7.8
CCC(=O)[C@H]1CCCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:4|,ASAP-0029510,Train,,4.34,-7.3,-7.4
COC1=CC=CC=C1C[C@H]1CCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:9|,ASAP-0029522,Train,,4.41,-7.5,-8.5
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC(CN2CCCC2=O)CC1,ASAP-0029524,Train,,4.46,-7.6,-8.2
O=C(CC1=CN=CC2=CC=CC=C12)N1CC(F)(F)C(F)(F)C(F)(F)C1,ASAP-0029527,Train,,4.25,-7.8,-8.0
CCC1=NC([C@H]2CCCN2C(=O)CC2=CN=CC3=CC=CC=C23)=NO1 |&1:5|,ASAP-0029528,Train,,4.2,-7.9,-7.7
"O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H]2CCC[C@H]21 |&1:16,20|",ASAP-0029535,Train,,4.21,-7.2,-7.5
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](C2=CC=CS2)C1 |&1:16|,ASAP-0029536,Train,,5.11,-7.2,-7.8
COC1=CC=CC=C1C[C@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |&1:9|,ASAP-0029537,Train,,4.88,-7.5,-8.3
"O=C(CC1=CN=CC2=CC=CC=C12)N1C[C@@H]2[C@H](C1)[C@@H]2C(F)(F)F |a:15,16,18|",ASAP-0029545,Train,,4.3,-7.2,-7.6
"O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H]2CC[C@H]2C1 |&1:16,19|",ASAP-0029550,Train,5.22,4.99,-6.6,-7.3
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2(CC1)C[C@H]2F |&1:20|,ASAP-0029551,Train,4.57,5.11,-6.7,-7.9
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC([C@H]2CCO2)CC1 |&1:17|,ASAP-0029556,Train,,4.43,-7.2,-7.8
COC[C@H]1CC12CCN(C(=O)CC1=CN=CC3=CC=CC=C13)CC2 |&1:3|,ASAP-0029557,Train,,4.59,-7.5,-8.1
"CO[C@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)C[C@H]1C |&1:2,&2:20|",ASAP-0029558,Train,4.99,4.45,-6.5,-7.5
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2(CCOCC2)CC1,ASAP-0029561,Train,,4.3,-8.4,-8.5
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2(CC1)CC2(F)F,ASAP-0029564,Train,,5.2,-7.2,-8.0
CO[C@H](C)C1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1 |&1:2|,ASAP-0029565,Train,4.12,5.34,-7.2,-7.8
"O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H]2COC[C@H]2C1 |&1:16,&2:20|",ASAP-0029573,Train,4.07,4.28,-7.4,-7.8
"C[C@H]1[C@@H]2CN(C(=O)CC3=CN=CC4=CC=CC=C34)C[C@H]12 |a:1,2,19|",ASAP-0029576,Train,,5.0,-7.1,-7.7
"C[C@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)C[C@H]1F |&1:1,19|",ASAP-0029579,Train,5.34,5.51,-7.1,-7.3
"C[C@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)[C@@H](C(F)(F)F)C1 |&1:1,18|",ASAP-0029582,Train,5.18,5.43,-6.7,-7.7
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC([C@H]2CCCO2)CC1 |&1:17|,ASAP-0029583,Train,,4.52,-7.4,-8.4
COC1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,ASAP-0029587,Train,,4.59,-7.0,-7.2
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC(F)(F)CC1,ASAP-0029591,Train,5.18,5.17,-6.7,-7.6
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2(CCO2)CC1,ASAP-0029596,Train,,4.57,-7.2,-7.7
"C[C@H]1C[C@@H](C(F)(F)F)CCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:1,3|",ASAP-0029598,Train,5.56,5.93,-7.4,-7.9
CC1(F)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,ASAP-0029600,Train,5.4,5.31,-7.4,-7.3
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC(CC2CC2)CC1,ASAP-0029602,Train,4.01,5.56,-7.1,-7.7
"O=C(CC1=CN=CC2=CC=CC=C12)N1C[C@@H]2[C@H](C1)[C@H]2C(F)(F)F |a:15,16,18|",ASAP-0029609,Train,4.65,5.32,-7.4,-8.0
"COC[C@@H]1[C@H]2CCN(C(=O)CC3=CN=CC4=CC=CC=C34)C[C@H]21 |&1:3,4,22|",ASAP-0029611,Train,,4.26,-7.1,-7.4
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2(CC1)CS(=O)(=O)C2,ASAP-0029620,Train,,4.32,-7.6,-8.1
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2(CCCC2)CC1,ASAP-0029628,Train,4.67,5.79,-7.5,-7.9
COC1CC2(CCN(C(=O)CC3=CN=CC4=CC=CC=C34)CC2)C1,ASAP-0029639,Train,4.27,5.36,-7.7,-8.0
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2(CC1)CCS2(=O)=O,ASAP-0029648,Train,,4.6,-7.7,-8.7
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2(CCC2)CC1,ASAP-0029653,Train,5.14,5.85,-7.1,-7.8
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2(CCCO2)CC1,ASAP-0029656,Train,,4.95,-7.5,-7.8
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2(CCOC2)CC1,ASAP-0029662,Train,,4.97,-7.9,-8.4
"O=C1NC[C@H]2CN(C(=O)CC3=CN=CC4=CC=CC=C34)CC[C@@H]12 |&1:4,22|",ASAP-0029663,Train,,4.06,-7.6,-8.3
O=C1CC2(CCN(C(=O)CC3=CN=CC4=CC=CC=C34)CC2)CN1,ASAP-0029664,Train,,4.16,-8.1,-8.0
"CC(C)O[C@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)[C@@H](C)C1 |&1:4,21|",ASAP-0029665,Train,,4.39,-6.9,-7.9
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC(OC2CC2)CC1,ASAP-0029671,Train,,4.29,-7.4,-7.7
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2(CCCCO2)CC1,ASAP-0029673,Train,,5.24,-7.4,-8.8
"O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H]2CCC[C@H]2C1 |&1:16,20|",ASAP-0029674,Train,5.35,5.67,-7.2,-7.7
"C[C@H]1[C@@H]2CCN(C(=O)CC3=CN=CC4=CC=CC=C34)C[C@H]12 |&1:1,2,20|",ASAP-0029680,Train,5.34,5.58,-7.3,-7.8
CC[C@H](C)OC1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1 |&1:2|,ASAP-0029695,Train,,4.33,-7.1,-7.7
COCCC1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,ASAP-0029696,Train,,5.0,-6.8,-7.4
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC(C2CC2)CC1,ASAP-0029697,Train,4.81,5.77,-7.2,-7.4
C[C@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1(F)F |&1:1|,ASAP-0029699,Train,5.01,5.4,-6.9,-7.7
"C[C@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)[C@@H](C)C1 |a:1,18|",ASAP-0029700,Train,5.2,5.49,-6.6,-7.4
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2(CC1)COCCO2,ASAP-0029701,Train,,4.88,-7.9,-8.6
"CO[C@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)[C@@H](C)C1 |&1:2,19|",ASAP-0029708,Train,,4.55,-7.2,-7.5
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2(CC1)CC2,ASAP-0029710,Train,4.66,5.15,-7.2,-7.6
"O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H]2C[C@H]2C1 |&1:16,&2:18|",ASAP-0029712,Train,4.62,4.55,-7.0,-7.3
COC1(C)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,ASAP-0029716,Train,,4.76,-7.3,-7.7
"O=C(COS(=O)(=O)NCC1=CC=CC=C1)N1CCN(CC2=CC=CC(Cl)=C2)[C@H]2CS(=O)(=O)C[C@@H]21 |&1:27,33|",ASAP-0029722,Train,4.23,4.93,-6.8,-8.3
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2(CC1)COC2,ASAP-0029727,Train,,4.27,-7.6,-7.8
"C[C@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)C[C@H]1C |&1:1,&2:19|",ASAP-0029731,Train,4.85,5.53,-6.8,-7.4
"CO[C@@H]1C[C@@H]2C[C@H]1CN2C(=O)CC1=CN=CC2=CC=CC=C12 |&1:2,4,6|",ASAP-0029734,Train,,4.27,-7.3,-7.5
COC(C)(C)C1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,ASAP-0029742,Train,,5.08,-6.7,-7.6
CC1=NC2=CC=CC=C2N1C[C@H]1CCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:11|,ASAP-0029752,Train,4.3,,-8.7,-9.6
CN(C)[C@]1(C)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |&1:3|,ASAP-0029754,Train,,4.19,-7.2,-7.8
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H](C2=CNC3=CC=CC=C23)C1 |&1:17|,ASAP-0029765,Train,,4.57,-8.6,-8.7
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](CC2=CC=C(F)C(F)=C2)C1 |&1:16|,ASAP-0029767,Train,,4.71,-7.7,-8.7
"C[C@H]1CCC[C@@H](CNC(=O)C(F)(F)F)N1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:1,5|",ASAP-0029775,Train,,4.42,-7.7,-8.0
"O=C(CC1=CN=CC2=CC=CC=C12)N1C[C@H]2CCCS(=O)(=O)[C@H]2C1 |&1:15,22|",ASAP-0029776,Train,,4.04,-8.4,-8.8
CN1C=C([C@H]2CCCN2C(=O)CC2=CN=CC3=CC=CC=C23)C2=CC=CC=C21 |&1:4|,ASAP-0029787,Train,4.6,4.76,-8.3,-7.6
CN1CC2(CCN(C(=O)CC3=CN=CC4=CC=CC=C34)CC2)C2=CC=CC=C21,ASAP-0029791,Train,4.27,4.54,-8.0,-9.2
"O=C(CC1=CN=CC2=CC=CC=C12)N1[C@H]2CCC[C@H]1C1=C(C2)NN=C1 |&1:14,&2:18|",ASAP-0029793,Train,,4.82,-8.4,-8.0
"C[C@H]1C[C@H](C2CCCCC2)CN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:1,&2:3|",ASAP-0029794,Train,,5.22,-7.4,-8.4
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H]1CCC1=CC=CC=C1 |&1:17|,ASAP-0029798,Train,,4.83,-7.8,-7.5
"CC[C@H]1CN(C(=O)CC2=CN=CC3=CC=CC=C23)C[C@@H]1C1=CC=C(OC)C=C1 |&1:2,19|",ASAP-0029806,Train,,4.88,-7.1,-8.1
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2(C[C@H]1C(F)(F)F)OCCO2 |&1:18|,ASAP-0029809,Train,,4.78,-7.1,-8.3
"CC1=CC=CC=C1[C@H]1C[C@H](C)N(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |&1:7,&2:9|",ASAP-0029811,Train,,4.86,-7.1,-8.7
COCC1(F)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,ASAP-0029818,Train,,4.63,-7.0,-7.3
"COC1=CC=CC([C@H](C)[C@H]2CCN(C(=O)CC3=CN=CC4=CC=CC=C34)C2)=C1 |&1:7,&2:9|",ASAP-0029819,Train,,4.79,-8.0,-8.7
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC(OC2CCC2)CC1,ASAP-0029822,Train,,4.3,-7.3,-8.0
"C[C@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)[C@H]2C(=O)NC[C@H]12 |&1:1,&2:18,&3:23|",ASAP-0029825,Train,,5.28,-7.5,-7.7
"N#C[C@H](C1=CC=CC=C1)[C@H]1CCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:2,&2:9|",ASAP-0029839,Train,,4.46,-7.8,-8.5
"O=C1C[C@H]2COC[C@H](C1)N2C(=O)CC1=CN=CC2=CC=CC=C12 |&1:3,&2:7|",ASAP-0029846,Train,,4.27,-7.3,-7.5
CN1N=CC=C1C[C@H]1CCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |a:7|,ASAP-0029848,Train,4.36,4.12,-7.3,-7.6
"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)S3)C3=CC(Cl)=CC=C3C2=O)=N1 |a:9,24|",ASAP-0029849,Train,7.23,7.36,-9.4,-9.2
O=C(CC1=CN=CC2=CC=CC=C12)N1CC(F)(F)CC2(CCC2)C1,ASAP-0029855,Train,,4.22,-7.6,-8.1
"C[C@H]1C[C@H](C2=CC=CS2)CN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:1,&2:3|",ASAP-0029861,Train,,5.11,-7.0,-8.0
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](OC(F)(F)F)C1 |&1:16|,ASAP-0029866,Train,4.74,5.62,-7.3,-7.8
"C[C@H]1C[C@H](C2=CC=CC=C2)CCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:1,&2:3|",ASAP-0029867,Train,,4.85,-7.8,-8.6
"CN1CCC[C@H]2CCN(C(=O)CC3=CN=CC4=CC=CC=C34)C[C@H]21 |&1:5,&2:23|",ASAP-0029868,Train,,4.37,-7.5,-8.1
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H](OC2=CC=CC=C2)C1 |&1:17|,ASAP-0029869,Train,,4.27,-7.3,-7.6
"O=C(CC1=CN=CC2=CC=CC=C12)N1C[C@H]2CC[C@H]2[C@H]1C1=CC=CC=C1 |&1:15,18,19|",ASAP-0029873,Train,4.84,5.26,-7.6,-8.0
"COC1=CC=CC([C@H]2C[C@H](C)CN2C(=O)CC2=CN=CC3=CC=CC=C23)=C1 |&1:7,&2:9|",ASAP-0029878,Train,5.5,5.02,-7.5,-7.8
"C[C@H]1C[C@H](C)N(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |&1:1,&2:3|",ASAP-0029882,Train,4.26,4.38,-6.9,-7.3
"N#CC1[C@H]2CC[C@H]1CN(C(=O)CC1=CN=CC3=CC=CC=C13)C2 |&1:3,&2:6|",ASAP-0029884,Train,,4.86,-7.680258162490508,-8.078132118451025
CN(C[C@H]1CCCN1C(=O)CC1=CN=CC2=CC=CC=C12)C1=CC=CC=C1 |&1:3|,ASAP-0029885,Train,,4.91,-8.2,-8.3
CCN1C=CN=C1[C@H]1CCCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:7|,ASAP-0029887,Train,4.22,4.14,-7.6,-7.3
"CS(=O)(=O)C[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)CC1=CN=CC2=CC=CC=C12 |a:5,7,11|",ASAP-0029897,Train,,4.22,-8.1,-8.0
"CCC1=CC=C([C@H]2C[C@H](C)CCN2C(=O)CC2=CN=CC3=CC=CC=C23)O1 |&1:6,8|",ASAP-0029903,Train,6.01,6.27,-7.8,-8.3
"O=C(CC1=CN=CC2=CC=CC=C12)N1[C@H]2CC[C@H]1CS(=O)(=O)C2 |&1:14,&2:17|",ASAP-0029904,Train,,4.31,-7.680258162490508,-8.078132118451025
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC(NC2=CC=CC3=NC=CC=C23)CC1,ASAP-0029906,Train,,4.07,-7.6,-8.9
COC1=CC=CC([C@]2(F)CCN(C(=O)CC3=CN=CC4=CC=CC=C34)C2)=C1 |&1:7|,ASAP-0029907,Train,,4.87,-8.1,-8.1
C[C@H]1CN(C(=O)CC2=CN=CC3=CC=CC=C23)CC2=CNN=C21 |&1:1|,ASAP-0029910,Train,,4.09,-7.5,-7.7
"O=C(CC1=CN=CC2=CC=CC=C12)N1C[C@@H]2C[C@H]1CN2C1=CC=CC=C1 |a:15,17|",ASAP-0029918,Train,,4.14,-7.4,-8.4
N#CC1CC2(CCN(C(=O)CC3=CN=CC4=CC=CC=C34)C2)C1,ASAP-0029925,Train,,4.06,-7.8,-8.0
COCC(=O)[C@H]1CCCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:5|,ASAP-0029929,Train,,4.06,-6.8,-7.0
COC1=CC=CC=C1OC[C@H]1CCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |a:10|,ASAP-0029930,Train,4.88,4.14,-7.3,-8.2
CN(C)C1=NOC([C@H]2CCCN2C(=O)CC2=CN=CC3=CC=CC=C23)=N1 |&1:7|,ASAP-0030029,Train,4.51,,-8.0,-8.0
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H]1C1=CC=CC(F)=C1F |&1:17|,ASAP-0030057,Train,4.01,5.27,-8.4,-8.5
"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=CO1 |a:9,32|",ASAP-0030064,Train,7.12,8.18,-9.0,-8.9
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@]2(CCCC3=CC=CC=C32)C1 |o1:16|,ASAP-0030702,Train,3.55,5.35,-8.1,-8.9
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@]2(CCCC3=CC=CC=C32)C1 |o1:16|,ASAP-0030703,Train,4.53,5.54,-8.2,-9.3
C[C@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1 |o1:1|,ASAP-0030717,Train,5.22,5.79,-6.9,-7.4
C[C@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1 |o1:1|,ASAP-0030718,Train,5.13,5.55,-6.8,-7.6
"O=C(CC1=CN=CC2=CC=CC=C12)N1C[C@H]2CCCCCC[C@@H]2C1 |o1:15,22|",ASAP-0030750,Train,4.09,5.76,-8.0,-8.2
"O=C(CC1=CN=CC2=CC=CC=C12)N1C[C@H]2CCCCCC[C@@H]2C1 |o1:15,22|",ASAP-0030751,Train,4.08,6.03,-7.7,-8.7
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@]2(CC=CCO2)C1 |o1:16|,ASAP-0030756,Train,4.53,5.16,-7.6,-7.9
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@]2(CC=CCO2)C1 |o1:16|,ASAP-0030757,Train,4.11,5.34,-7.1,-8.4
"COC1=CC=CC=C1[C@@H]1C[C@H](C)CCN1C(=O)CC1=CN=CC2=CC=CC=C12 |o1:8,10|",ASAP-0030807,Train,6.22,5.87,-7.3,-7.8
"COC1=CC=CC=C1[C@@H]1C[C@H](C)CCN1C(=O)CC1=CN=CC2=CC=CC=C12 |o1:8,10|",ASAP-0030808,Train,6.16,6.19,-7.4,-7.5
"O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H]2CCC(F)(F)C[C@H]2C1 |o1:16,23|",ASAP-0030810,Train,5.23,6.28,-7.5,-8.1
"O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H]2CCC(F)(F)C[C@H]2C1 |o1:16,23|",ASAP-0030811,Train,4.08,5.33,-7.6,-7.9
C[C@H]1CC(F)(F)CCN1C(=O)CC1=CN=CC2=CC=CC=C12 |o1:1|,ASAP-0030817,Train,5.77,5.49,-7.2,-7.7
C[C@H]1CC(F)(F)CCN1C(=O)CC1=CN=CC2=CC=CC=C12 |o1:1|,ASAP-0030818,Train,5.59,5.29,-7.0,-7.6
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](C2=CC=CC(F)=C2)C1 |o1:16|,ASAP-0030856,Train,4.85,5.03,-7.5,-8.4
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](C2=CC=CC(F)=C2)C1 |o1:16|,ASAP-0030857,Train,4.06,5.28,-7.4,-8.5
CO[C@]1(C(F)(F)F)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |o1:2|,ASAP-0030878,Train,4.7,5.23,-7.2,-7.6
CO[C@]1(C(F)(F)F)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |o1:2|,ASAP-0030879,Train,4.48,5.15,-7.3,-7.9
"C[C@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)[C@@H](C2CCOCC2)C1 |o1:1,18|",ASAP-0030906,Train,4.26,5.15,-7.8,-8.3
"C[C@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)[C@@H](C2CCOCC2)C1 |o1:1,18|",ASAP-0030907,Train,5.27,5.34,-7.8,-7.4
"CC[C@H]1C[C@@H](C(F)(F)F)CCN1C(=O)CC1=CN=CC2=CC=CC=C12 |o1:2,4|",ASAP-0030921,Train,5.49,6.13,-7.2,-7.3
"CC[C@H]1C[C@@H](C(F)(F)F)CCN1C(=O)CC1=CN=CC2=CC=CC=C12 |o1:2,4|",ASAP-0030922,Train,5.87,5.92,-7.0,-7.2
COC1=CC=CC(C[C@H]2CCCN2C(=O)CC2=CN=CC3=CC=CC=C23)=C1 |o1:8|,ASAP-0030943,Train,4.05,5.28,-7.0,-8.4
COC1=CC=CC(C[C@H]2CCCN2C(=O)CC2=CN=CC3=CC=CC=C23)=C1 |o1:8|,ASAP-0030944,Train,4.57,5.36,-7.5,-7.5
"O=C(CC1=CN=CC2=CC=CC=C12)N1[C@H]2C=CC[C@@H]1CCC2 |o1:14,18|",ASAP-0030974,Train,4.83,5.45,-6.8,-7.5
"O=C(CC1=CN=CC2=CC=CC=C12)N1[C@H]2C=CC[C@@H]1CCC2 |o1:14,18|",ASAP-0030975,Train,4.61,4.95,-7.2,-7.4
CC(C)[C@]1(C#N)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |o1:3|,ASAP-0030982,Train,4.46,5.1,-7.1,-7.6
CC(C)[C@]1(C#N)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |o1:3|,ASAP-0030983,Train,4.42,6.23,-7.1,-7.3
CC1=CSC2=C1CN(C(=O)CC1=CN=CC3=CC=CC=C13)CC2,ASAP-0030989,Train,4.99,6.48,-7.7,-7.9
"CC1=NN=C(NC[C@H]2CN(C3=CN=CC4=CC=CC=C34)C(=O)[C@@]23CN(CC2=NNC=C2)C(=O)C2=CC=C(Cl)C=C23)O1 |a:7,22|",ASAP-0031001,Train,6.93,7.68,-9.6,-9.2
CC1=CC2=C(CCN(C(=O)CC3=CN=CC4=CC=CC=C34)C2)S1,ASAP-0031005,Train,3.98,5.38,-7.7,-8.1
"O=C(CC1=CN=CC2=CC=CC=C12)N1C[C@H]2CC[C@H]2[C@H]1C1=CC=CC=C1 |o1:15,18,19|",ASAP-0031011,Train,4.58,4.75,-7.3,-8.0
"O=C(CC1=CN=CC2=CC=CC=C12)N1C[C@H]2CC[C@H]2[C@H]1C1=CC=CC=C1 |o1:15,18,19|",ASAP-0031012,Train,5.02,5.44,-7.6,-7.8
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H]1C1=CC=CC(F)=C1F |o1:17|,ASAP-0031015,Train,4.43,4.26,-8.2,-8.5
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H]1C1=CC=CC(F)=C1F |o1:17|,ASAP-0031016,Train,4.09,5.61,-8.2,-8.5
O=C(CC1=CC=CN=C1)N1CCC2=C(C=CS2)C1,ASAP-0031116,Train,4.4,4.47,-6.4,-6.5
"O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H]2CC[C@H]1C2 |&1:16,&2:19|",ASAP-0031123,Train,4.81,4.67,-7.680258162490508,-8.078132118451025
"C[C@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)[C@H]2C(=O)NC[C@@H]12 |o1:1,18,23|",ASAP-0031127,Train,4.41,5.49,-6.8,-8.0
"C[C@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)[C@H]2C(=O)NC[C@@H]12 |o1:1,18,23|",ASAP-0031128,Train,4.65,5.21,-7.1,-8.0
C[C@H]1CN(C(=O)CC2=CN=CC3=CC=CC=C23)CCC12COC2 |&1:1|,ASAP-0031151,Train,4.29,4.03,-7.4,-7.9
"C[C@H]1C[C@H]2C[C@@H]1CN2C(=O)CC1=CN=CC2=CC=CC=C12 |&1:1,3,5|",ASAP-0031159,Train,4.78,4.98,-7.2,-7.4
"C[C@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)C[C@H]1O |&1:1,19|",ASAP-0031184,Train,4.93,,-7.1,-7.4
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2(O)CC1C2,ASAP-0031185,Train,4.22,,-7.2,-7.3
"C[C@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)C[C@@H]1O |&1:1,19|",ASAP-0031186,Train,4.06,4.6,-6.9,-7.4
"CCC1=CC=C([C@H]2C[C@H](C)CCN2C(=O)CC2=CN=CC3=CC=CC=C23)O1 |o1:6,8|",ASAP-0031188,Train,5.22,5.93,-8.1,-8.2
C[C@@H](O)C1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1 |a:1|,ASAP-0031192,Train,4.35,4.32,-6.9,-7.7
N#CC1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,ASAP-0031195,Train,4.01,4.74,-6.8,-7.2
CN1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,ASAP-0031198,Train,4.34,,-7.0,-7.1
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](OC(F)(F)F)C1 |o1:16|,ASAP-0031217,Train,4.5,5.18,-6.9,-7.7
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](OC(F)(F)F)C1 |o1:16|,ASAP-0031218,Train,4.92,5.99,-7.1,-7.3
C[C@H]1CN(C)CCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:1|,ASAP-0031223,Train,4.92,,-6.6,-7.4
"O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H]2C[C@@H]1C2 |a:16,18|",ASAP-0031224,Train,4.48,4.39,-7.5,-7.3
"C[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)CC1=CN=CC2=CC=CC=C12 |a:1,3,6|",ASAP-0031226,Train,4.82,5.38,-6.8,-7.4
"O=C(CC1=CN=CC2=CC=CC=C12)N1C[C@H]2C[C@H]2C1 |&1:15,&2:17|",ASAP-0031229,Train,4.23,4.19,-7.1,-7.0
"O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H]2COC[C@H]1C2 |&1:16,&2:20|",ASAP-0031239,Train,4.07,4.14,-7.680258162490508,-8.078132118451025
"O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H]2CCC[C@H]1C2 |&1:16,&2:20|",ASAP-0031240,Train,5.06,4.97,-7.5,-7.7
CC1(O)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,ASAP-0031241,Train,4.38,4.62,-7.4,-7.6
"CO[C@@H]1CN(C(=O)CC2=CN=CC3=CC=CC=C23)CC[C@H]1C |&1:2,20|",ASAP-0031251,Train,4.45,5.07,-7.1,-7.6
"CC1(C)[C@H]2CN(C(=O)CC3=CN=CC4=CC=CC=C34)C[C@H]21 |&1:3,&2:20|",ASAP-0031259,Train,5.2,5.46,-6.9,-7.7
"O=C(CC1=CN=CC2=CC=CC=C12)N1C[C@H]2C[C@@H]1[C@@H]1C[C@H]21 |&1:15,17,18,20|",ASAP-0031260,Train,4.06,4.44,-7.0,-7.3
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC(CF)CC1,ASAP-0031275,Train,5.16,5.63,-7.0,-7.1
COCC1(C)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,ASAP-0031276,Train,4.1,4.93,-6.7,-7.3
"O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H]2C[C@H](O)C[C@H]2C1 |&1:16,21,&2:18|",ASAP-0031279,Train,4.87,4.16,-7.2,-8.1
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2=C(C=CS2)[C@H]1C1CC1 |&1:21|,ASAP-0031289,Train,5.1,6.49,-7.8,-7.6
CC1=CC=C2CN(C(=O)CC3=CN=CC4=CC=CC=C34)CCC2=N1,ASAP-0031322,Train,4.35,4.44,-7.6,-8.6
O=C(CC1=CN=CC2=CC=CC=C12)N1C[C@H](O)C2CC1C2 |&1:15|,ASAP-0031354,Train,4.31,,-7.6,-7.5
CC(C)[C@H]1C2=C(CCN1C(=O)CC1=CN=CC3=CC=CC=C13)SC=C2 |&1:3|,ASAP-0031357,Train,5.53,6.86,-7.5,-7.3
"O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H]2[C@H](F)[C@H]2C1 |&1:16,&2:17,&3:19|",ASAP-0031367,Train,5.15,5.2,-7.3,-7.7
"O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@@]2(O)C[C@H]2C1 |&1:16,19|",ASAP-0031393,Train,4.61,,-7.0,-7.6
"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)S1 |a:9,32|",ASAP-0031398,Train,7.22,7.34,-8.2,-9.1
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2=NC=C(C(F)(F)F)C=C2C1,ASAP-0031418,Train,4.24,4.4,-8.1,-8.9
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2=NC(C(F)(F)F)=CC=C2C1,ASAP-0031433,Train,4.26,4.13,-7.5,-8.4
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2=NC=CC=C2C1,ASAP-0031444,Train,4.28,4.26,-7.9,-8.4
C[C@H]1CC2=C(C=CS2)CN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:1|,ASAP-0031445,Train,5.21,6.48,-7.3,-7.5
C[C@H]1C2=CC=CN=C2CCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:1|,ASAP-0031463,Train,4.28,4.34,-8.3,-8.2
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2=NC=C(O)C=C2C1,ASAP-0031472,Train,4.24,,-8.2,-9.1
CC1=CN=C2CCN(C(=O)CC3=CN=CC4=CC=CC=C34)CC2=C1,ASAP-0031482,Train,4.76,5.03,-7.9,-8.4
C[C@H]1CN(C(=O)CC2=CN=CC3=CC=CC=C23)CC2=C1SC=C2 |&1:1|,ASAP-0031506,Train,4.48,5.7,-7.4,-8.4
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2=C(C=CS2)[C@H]1C1=CC=CC=C1 |&1:21|,ASAP-0031522,Train,5.56,6.88,-8.2,-7.9
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC(CC(F)(F)F)CC1,ASAP-0031552,Train,4.41,5.69,-7.4,-8.1
CC(C)[C@H]1C2=C(CCN1C(=O)CC1=CN=CC3=CC=CC=C13)SC=C2 |o1:3|,ASAP-0031557,Train,4.6,5.49,-7.4,-7.5
COC[C@H]1C2=C(CCN1C(=O)CC1=CN=CC3=CC=CC=C13)SC=C2 |&1:3|,ASAP-0031592,Train,5.23,6.3,-7.3,-6.6
"O=C(COS(=O)(=O)NCC1=CC=CC=C1)N1CCN(CC2=CC=CC(Cl)=C2)[C@H]2CS(=O)(=O)C[C@H]21 |&1:27,33|",ASAP-0031617,Train,5.1,5.55,-7.6,-8.1
C[C@H]1CC2=C(C=CS2)CN1C(=O)CC1=CN=CC2=CC=CC=C12 |o1:1|,ASAP-0031647,Train,4.51,5.16,-7.4,-7.5
C[C@H]1CC2=C(C=CS2)CN1C(=O)CC1=CN=CC2=CC=CC=C12 |o1:1|,ASAP-0031648,Train,5.29,6.7,-7.4,-7.6
C[C@H](C(=O)N1CCC2=C(C=CS2)C1)C1=CN=CC2=CC=CC=C12 |&1:1|,ASAP-0031702,Train,4.27,4.09,-7.5,-7.9
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2=NC=C(Cl)C=C2C1,ASAP-0031722,Train,4.29,4.48,-7.8,-8.2
CNC(=O)C[C@@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |a:5|,ASAP-0031745,Train,4.25,,-6.6,-8.0
CC(C)(F)C1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,ASAP-0031748,Train,4.6,6.02,-7.4,-8.1
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@@H](C(F)(F)F)C1 |a:17|,ASAP-0031750,Train,4.0,4.74,-7.7,-7.8
"C[C@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)C[C@H]1C |o1:1,19|",ASAP-0031755,Train,4.88,5.26,-7.1,-7.4
"C[C@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)C[C@H]1C |o1:1,19|",ASAP-0031756,Train,4.57,4.9,-6.8,-7.6
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H](C(F)(F)F)CC1 |&1:17|,ASAP-0031759,Train,5.59,6.33,-7.1,-8.3
C[C@H]1CN(C(=O)CC2=CN=CC3=CC=CC=C23)CC2=C1SC=C2 |o1:1|,ASAP-0031760,Train,4.21,5.34,-7.7,-8.1
C[C@H]1CN(C(=O)CC2=CN=CC3=CC=CC=C23)CC2=C1SC=C2 |o1:1|,ASAP-0031761,Train,4.6,5.92,-7.2,-7.9
C#CC1(C)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,ASAP-0031776,Train,4.99,5.33,-6.6,-7.5
N#CC[C@@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |a:3|,ASAP-0031778,Train,4.3,4.34,-6.7,-7.4
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H](CCO)C1 |a:17|,ASAP-0031785,Train,4.26,4.1,-6.7,-7.3
CCC1(C)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,ASAP-0031790,Train,5.3,6.13,-6.7,-7.3
O=C(CN(CC1=CC=CC(Cl)=C1)C(=O)CC1=CN=CC2=CC=CC=C12)N1CCCC1,ASAP-0031798,Train,4.87,5.75,-8.0,-8.2
CNC(=O)CN(CC1=CC=CC(Cl)=C1)C(=O)CC1=CN=CC2=CC=CC=C12,ASAP-0031815,Train,4.64,5.36,-7.7,-7.5
"C[C@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)C[C@@H]1C |o1:1,19|",ASAP-0031832,Train,4.61,4.97,-7.3,-7.5
"C[C@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)C[C@@H]1C |o1:1,19|",ASAP-0031833,Train,5.19,6.17,-7.1,-7.4
"CC[C@@H]1C[C@H](C)CCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:2,4|",ASAP-0031834,Train,5.59,5.64,-7.1,-7.1
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H](C(F)(F)F)C1 |a:17|,ASAP-0031839,Train,4.62,5.43,-7.5,-8.0
"CO[C@H]1C[C@H](O)CN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |a:2,4|",ASAP-0031852,Train,4.17,,-7.4,-7.6
NC(=O)[C@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |a:3|,ASAP-0031855,Train,4.24,4.06,-7.7,-8.0
CNC(=O)C[C@H]1CCCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |a:5|,ASAP-0031863,Train,4.9,,-7.0,-7.4
CC1(C(F)(F)F)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,ASAP-0031865,Train,5.14,6.11,-7.3,-8.1
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2=C(C=CS2)[C@H]1C1CC1 |o1:21|,ASAP-0031869,Train,4.68,5.32,-6.8,-7.5
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2=C(C=CS2)[C@H]1C1CC1 |o1:21|,ASAP-0031870,Train,5.41,6.73,-7.9,-7.6
"CO[C@@H]1C[C@H](O)CN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |a:2,4|",ASAP-0031873,Train,4.2,,-7.1,-7.8
NC(=O)CN(CC1=CC=CC(Cl)=C1)C(=O)CC1=CN=CC2=CC=CC=C12,ASAP-0031877,Train,4.74,5.48,-5.8,-6.3
CC(C)CC1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,ASAP-0031878,Train,4.46,5.31,-7.0,-7.7
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC([C@H]2CCOC2)CC1 |o1:17|,ASAP-0031881,Train,4.25,4.57,-7.6,-8.6
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC([C@H]2CCOC2)CC1 |o1:17|,ASAP-0031882,Train,4.27,4.68,-7.6,-8.6
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC2(CC2)C1,ASAP-0031887,Train,4.11,4.41,-7.0,-7.7
CC(=O)N[C@@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |a:4|,ASAP-0031888,Train,4.24,,-7.6,-7.8
NC(=O)O[C@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |a:4|,ASAP-0031893,Train,4.26,,-6.8,-8.3
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@@H](CCO)C1 |a:17|,ASAP-0031894,Train,4.27,,-7.2,-7.7
"CNS(=O)(=O)OCC(=O)N1CCN(CC2=CC=CC(Cl)=C2)[C@H]2CS(=O)(=O)C[C@H]21 |&1:21,27|",ASAP-0031916,Train,5.57,6.38,-7.2,-7.9
"O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@@H]2CCCC[C@H]2C1 |a:16,21|",ASAP-0031917,Train,4.6,6.09,-7.5,-8.3
CNC(=O)[C@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |a:4|,ASAP-0031918,Train,4.22,,-7.5,-7.8
"C[C@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)[C@H]1C |o1:1,19|",ASAP-0031920,Train,4.4,5.06,-7.5,-7.2
O=C(O)C[C@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |a:4|,ASAP-0031932,Train,4.22,,-7.5,-7.9
C=CC(=O)NC1=CC=CC(N(CC2=CC=CC(Cl)=C2)C(=O)CC2=CN=CC3=CC=CC=C23)=C1,ASAP-0000175,Test,5.52,5.57,-8.8,-8.9
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,ASAP-0000272,Test,6.47,,-8.5,-8.9
"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|",ASAP-0000528,Test,5.8,7.44,-8.1,-7.6
CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CC=CC=C2C1=O,ASAP-0000541,Test,5.81,6.48,-7.5,-8.4
CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CC(Cl)=CC=C2C1=O,ASAP-0000733,Test,6.69,7.87,-8.8,-8.5
"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|",ASAP-0000738,Test,5.98,7.6,-7.8,-7.6
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,ASAP-0000774,Test,5.88,7.42,-8.5,-8.8
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,ASAP-0000775,Test,6.02,6.91,-9.4,-9.8
CO[C@@H](C)CN1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC(Cl)=CC=C2C1=O |o1:7|,ASAP-0010712,Test,5.65,7.18,-8.5,-8.2
CN[C@H](C)CN1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC(Cl)=CC=C2C1=O |&1:7|,ASAP-0010740,Test,5.49,6.88,-8.7,-8.4
CN1C(=O)C2=CC=C(Cl)C=C2[C@]12CCCN(C1=CN=CC3=CC=CC=C13)C2=O |&1:11|,ASAP-0011036,Test,4.34,5.57,-8.1,-8.0
CCNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CC(Cl)=CC=C2C1=O,ASAP-0011052,Test,6.47,7.73,-8.4,-8.1
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,ASAP-0011059,Test,5.96,7.3,-8.4,-8.5
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,ASAP-0011125,Test,5.55,6.89,-8.1,-9.2
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,ASAP-0011185,Test,5.71,7.09,-8.7,-8.6
CCNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CC(F)=CC=C2C1=O,ASAP-0011343,Test,6.29,7.48,-8.8,-8.6
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,ASAP-0011358,Test,5.24,6.27,-8.5,-8.5
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,ASAP-0011359,Test,6.4,7.57,-9.5,-8.9
CC1CCC2(CC1)CCN(C(=O)CC1=CN=CC3=CC=CC=C13)C2,ASAP-0011408,Test,4.64,6.16,-7.1,-8.6
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,ASAP-0011414,Test,4.07,5.84,-9.1,-8.8
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,ASAP-0011430,Test,5.6,7.41,-8.4,-7.6
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CCN1CCOCC1)C(=O)C1=CC=C(F)C=C12,ASAP-0011445,Test,6.52,7.54,-8.9,-8.5
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,ASAP-0011485,Test,6.33,7.29,-8.1,-9.9
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CCN1CCOCC1)C(=O)C1=CC=C(Cl)C=C12,ASAP-0011513,Test,6.42,7.6,-8.5,-8.8
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,ASAP-0011528,Test,6.32,7.62,-8.3,-8.3
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,ASAP-0012331,Test,5.86,7.11,-8.1,-8.0
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,ASAP-0012333,Test,5.98,7.23,-8.9,-8.2
CNCCN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CC(Cl)=CC=C2C1=O,ASAP-0012337,Test,6.22,7.43,-8.1,-8.3
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,ASAP-0012339,Test,5.95,6.97,-8.6,-8.3
C=CC(=O)N1CCCC2=C1C=CC=C2N(CC1=CC=CC(Cl)=C1)C(=O)CC1=CN=CC2=CC=CC=C12,ASAP-0013249,Test,6.43,6.32,-9.2,-8.4
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,ASAP-0013265,Test,6.53,8.46,-8.6,-8.8
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,ASAP-0013266,Test,6.39,8.0,-9.2,-9.3
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,ASAP-0013268,Test,5.0,6.33,-9.1,-8.9
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,ASAP-0013272,Test,6.4,7.57,-8.8,-9.3
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,ASAP-0013273,Test,6.82,7.87,-8.7,-9.0
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,ASAP-0013274,Test,6.46,7.75,-9.2,-8.9
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,ASAP-0013300,Test,6.92,7.65,-8.3,-9.2
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,ASAP-0013301,Test,6.46,7.09,-9.3,-9.3
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,ASAP-0013302,Test,4.59,7.43,-7.9,-7.9
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,ASAP-0013303,Test,4.6,6.6,-8.8,-9.3
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,ASAP-0013304,Test,5.51,6.47,-8.7,-8.9
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,ASAP-0013305,Test,5.59,6.68,-8.3,-8.4
CN1C=CC(CN2C[C@]3(CCN(C4=CN=CC5=CC=CC=C45)C3=O)C3=CC(Cl)=CC=C3C2=O)=N1 |o1:8|,ASAP-0013306,Test,4.31,4.33,-8.5,-9.1
CN1C=CC(CN2C[C@]3(CCN(C4=CN=CC5=CC=CC=C45)C3=O)C3=CC(Cl)=CC=C3C2=O)=N1 |o1:8|,ASAP-0013307,Test,6.31,7.4,-8.5,-8.9
CN1C=NC(CN2C[C@]3(CCN(C4=CN=CC5=CC=CC=C45)C3=O)C3=CC(Cl)=CC=C3C2=O)=N1 |o1:8|,ASAP-0013308,Test,4.23,4.51,-8.6,-9.0
CN1C=NC(CN2C[C@]3(CCN(C4=CN=CC5=CC=CC=C45)C3=O)C3=CC(Cl)=CC=C3C2=O)=N1 |o1:8|,ASAP-0013309,Test,4.79,5.99,-8.6,-9.0
CN1N=NC(CN2C[C@]3(CCN(C4=CN=CC5=CC=CC=C45)C3=O)C3=CC(Cl)=CC=C3C2=O)=N1 |o1:8|,ASAP-0013310,Test,5.14,6.33,-8.6,-9.1
CN1N=NC(CN2C[C@]3(CCN(C4=CN=CC5=CC=CC=C45)C3=O)C3=CC(Cl)=CC=C3C2=O)=N1 |o1:8|,ASAP-0013311,Test,4.25,4.25,-8.6,-9.0
CN1N=NN=C1CN1C[C@]2(CCN(C3=CN=CC4=CC=CC=C34)C2=O)C2=CC(Cl)=CC=C2C1=O |o1:9|,ASAP-0013312,Test,4.35,4.12,-8.7,-9.0
CN1N=NN=C1CN1C[C@]2(CCN(C3=CN=CC4=CC=CC=C34)C2=O)C2=CC(Cl)=CC=C2C1=O |o1:9|,ASAP-0013313,Test,5.16,6.3,-8.5,-8.7
CCN1N=CC=C1CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CC(F)=CC=C2C1=O,ASAP-0013398,Test,6.72,7.28,-8.4,-8.9
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,ASAP-0013405,Test,5.8,6.74,-9.5,-8.9
CNCCN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CC(F)=CC=C2C1=O,ASAP-0013407,Test,5.98,6.9,-8.0,-8.5
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,ASAP-0013412,Test,6.37,7.31,-8.8,-9.5
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,ASAP-0013413,Test,6.5,7.08,-7.8,-8.7
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,ASAP-0013414,Test,6.9,7.46,-8.3,-9.7
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,ASAP-0013423,Test,6.01,7.15,-9.0,-9.0
"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|",ASAP-0013716,Test,5.51,8.45,-8.4,-8.1
"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|",ASAP-0013717,Test,4.62,6.66,-9.0,-8.3
"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|",ASAP-0013718,Test,4.59,6.03,-8.4,-8.3
"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|",ASAP-0013719,Test,5.52,6.17,-8.2,-8.6
"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|",ASAP-0013720,Test,5.45,6.44,-9.0,-9.3
"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|",ASAP-0013721,Test,5.46,6.41,-8.8,-9.3
"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|",ASAP-0013722,Test,6.92,7.91,-8.4,-9.0
"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|",ASAP-0013814,Test,5.54,8.38,-9.4,-9.4
"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|",ASAP-0013892,Test,6.44,8.73,-8.2,-8.9
"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|",ASAP-0013898,Test,6.46,7.66,-8.8,-8.7
"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|",ASAP-0013925,Test,6.43,7.51,-8.7,-8.5
"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|",ASAP-0014544,Test,6.91,7.45,-8.8,-9.4
"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|",ASAP-0014613,Test,6.85,7.97,-9.1,-9.2
"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|",ASAP-0014619,Test,5.96,7.09,-8.8,-9.0
"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|",ASAP-0014632,Test,5.67,7.01,-8.5,-9.0
"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|",ASAP-0014717,Test,6.5,7.72,-8.4,-8.5
"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|",ASAP-0014745,Test,5.9,6.92,-8.1,-8.9
"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|",ASAP-0014750,Test,7.23,8.04,-8.7,-9.3
"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|",ASAP-0014753,Test,6.59,7.46,-8.8,-9.0
"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|",ASAP-0014758,Test,5.56,6.65,-8.2,-8.7
"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|",ASAP-0014762,Test,5.62,6.68,-8.7,-9.0
"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|",ASAP-0014764,Test,6.74,7.86,-8.6,-8.4
"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|",ASAP-0014769,Test,5.21,6.32,-8.3,-9.1
"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|",ASAP-0014770,Test,6.82,7.82,-8.3,-8.5
"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|",ASAP-0014773,Test,6.9,8.06,-9.0,-8.9
"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|",ASAP-0014789,Test,6.27,7.44,-8.1,-8.8
"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|",ASAP-0014794,Test,6.86,8.02,-8.0,-9.0
"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|",ASAP-0014936,Test,5.92,7.17,-8.7,-9.0
"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|",ASAP-0014948,Test,5.98,7.32,-8.5,-8.6
"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|",ASAP-0015078,Test,5.93,8.14,-8.5,-8.3
"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|",ASAP-0015092,Test,6.5,7.57,-8.3,-9.2
"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|",ASAP-0015108,Test,7.14,7.96,-8.7,-9.7
"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|",ASAP-0015239,Test,7.25,8.16,-9.4,-9.4
"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|",ASAP-0015376,Test,6.45,7.85,-8.2,-8.1
"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|",ASAP-0015508,Test,6.51,7.43,-8.6,-8.6
"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|",ASAP-0015512,Test,5.92,7.28,-9.0,-8.0
"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|",ASAP-0015514,Test,6.45,7.57,-8.8,-8.7
"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|",ASAP-0015648,Test,5.94,8.18,-8.0,-9.0
"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|",ASAP-0015656,Test,6.92,7.85,-8.3,-8.7
"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|",ASAP-0015657,Test,6.74,7.87,-7.8,-8.4
"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|",ASAP-0015660,Test,6.67,7.95,-8.8,-8.8
"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|",ASAP-0015663,Test,6.57,7.61,-8.5,-8.8
"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|",ASAP-0015666,Test,6.47,7.66,-7.680258162490508,-8.078132118451025
"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|",ASAP-0015669,Test,6.65,7.79,-9.1,-9.4
"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|",ASAP-0015672,Test,6.71,7.89,-8.3,-8.7
"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|",ASAP-0015677,Test,6.72,7.64,-8.2,-8.3
"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|",ASAP-0015679,Test,6.41,7.52,-8.2,-8.8
"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|",ASAP-0015773,Test,6.05,7.94,-8.1,-8.7
"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|",ASAP-0015777,Test,4.75,7.12,-7.4,-8.2
"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|",ASAP-0015900,Test,6.33,7.62,-9.6,-8.6
"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|",ASAP-0015904,Test,7.04,7.59,-9.1,-9.3
"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|",ASAP-0015906,Test,6.77,7.54,-9.4,-9.5
C=CC(=O)N1CCCC2=CC=C(N(CC3=CC=CC(Cl)=C3)C(=O)CC3=CN=CC4=CC=CC=C34)C=C21,ASAP-0016094,Test,6.16,7.74,-8.2,-9.6
"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|",ASAP-0016508,Test,5.69,7.29,-8.8,-8.6
"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|",ASAP-0016539,Test,7.29,8.02,-9.3,-8.9
"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|",ASAP-0016541,Test,5.86,7.88,-8.8,-8.1
"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|",ASAP-0016542,Test,6.03,7.4,-8.2,-8.3
"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|",ASAP-0016543,Test,5.18,6.71,-8.7,-8.5
"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|",ASAP-0016591,Test,6.49,7.57,-8.3,-8.7
"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|",ASAP-0016592,Test,5.97,8.07,-8.4,-8.3
"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|",ASAP-0016838,Test,4.75,6.26,-8.4,-8.1
"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|",ASAP-0016902,Test,5.89,8.65,-8.5,-8.8
"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|",ASAP-0016973,Test,4.37,4.35,-6.8,-7.2
"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|",ASAP-0016974,Test,7.18,8.68,-7.2,-7.9
"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|",ASAP-0017058,Test,6.81,7.3,-8.8,-9.7
"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|",ASAP-0017386,Test,5.57,7.37,-8.4,-7.7
"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|",ASAP-0017647,Test,7.6,8.62,-9.0,-9.2
"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|",ASAP-0017685,Test,5.48,8.28,-8.0,-7.5
"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|",ASAP-0017714,Test,7.16,8.64,-7.2,-7.6
"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|",ASAP-0020941,Test,4.26,5.88,-8.9,-9.1
"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|",ASAP-0021174,Test,4.28,6.87,-8.4,-8.2
CC1=NN=C(SC2=CC(C3=CC=CC=C3)=NC3=NC=NN23)N1C,ASAP-0022922,Test,5.56,5.2,-7.0,-7.5
CC1=NC2=NC=NN2C(SC2=NN=C(C3=CC=C(Cl)C=C3)N2C)=C1,ASAP-0023179,Test,4.99,,-7.0,-7.5
"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|",ASAP-0027780,Test,7.0,8.09,-9.7,-8.7
COC1=CC=C(N(CC2=CC=CC(Cl)=C2)C(=O)CC2=CC=CN=C2)C=C1,ASAP-0027924,Test,4.51,4.99,-7.2,-7.5
C[C@H]1COCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |&1:1|,ASAP-0027927,Test,4.3,,-7.0,-7.3
C[C@H]1CCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:1|,ASAP-0027930,Test,4.72,,-7.0,-7.1
O=C(CC1=CN=CC2=CC=CC=C12)N1CCOCC1,ASAP-0027942,Test,4.26,,-6.8,-6.8
C[C@H]1COCCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:1|,ASAP-0027948,Test,4.32,,-7.0,-6.9
C[C@H]1CCCCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:1|,ASAP-0027949,Test,4.64,4.9,-6.9,-7.1
C[C@H]1CCCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |&1:1|,ASAP-0027969,Test,4.03,4.87,-6.8,-7.4
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2=C(C1)N=CN2,ASAP-0027975,Test,4.36,4.83,-7.5,-8.4
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2=C(C=CS2)C1,ASAP-0027976,Test,5.21,6.27,-7.3,-7.5
C[C@H]1COCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:1|,ASAP-0027986,Test,4.3,,-6.9,-7.2
C[C@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1 |&1:1|,ASAP-0027994,Test,5.13,5.7,-6.9,-7.4
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCCCC1,ASAP-0027997,Test,4.51,4.74,-6.9,-7.0
COC1=CC=C(N(CC2=CC=CC(Cl)=C2)C(=O)CC2=CN=CC(C)=C2)C=C1,ASAP-0028001,Test,5.11,5.78,-6.8,-7.6
O=C(CC1=CN=CC2=CC=CC=C12)N(CC1=CC=CC(Cl)=C1)C1=CC=C2C=CNC2=C1,ASAP-0028002,Test,5.63,6.23,-8.4,-9.0
C[C@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |&1:1|,ASAP-0028004,Test,3.99,4.63,-7.0,-7.4
C[C@H]1CCCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:1|,ASAP-0028012,Test,4.42,4.37,-7.3,-7.1
C[C@H]1CN(C(=O)CC2=CN=CC3=CC=CC=C23)CCO1 |&1:1|,ASAP-0028804,Test,4.24,4.09,-6.9,-7.5
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC1,ASAP-0028810,Test,4.22,,-6.4,-6.8
O=C(CC1=CN=CC2=CC=CC=C12)N1CCN2N=CC=C2C1,ASAP-0028815,Test,4.28,4.16,-7.7,-8.1
CC1=NC2=CC=C(N(CC3=CC=CC(Cl)=C3)C(=O)CC3=CN=CC4=CC=CC=C34)C=C2N1,ASAP-0028818,Test,5.92,6.47,-8.5,-9.4
C[C@H]1C2=C(CCN1C(=O)CC1=CN=CC3=CC=CC=C13)SC=C2 |o1:1|,ASAP-0028819,Test,4.65,5.12,-7.5,-7.6
C[C@H]1C2=C(CCN1C(=O)CC1=CN=CC3=CC=CC=C13)SC=C2 |o1:1|,ASAP-0028820,Test,5.52,6.51,-6.9,-7.6
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2=C(Cl)C=CC=C2C1,ASAP-0028823,Test,4.49,6.39,-7.3,-8.8
C[C@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |&1:1|,ASAP-0028829,Test,4.09,4.44,-7.0,-7.2
C[C@H]1CCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:1|,ASAP-0028830,Test,4.24,,-6.5,-6.8
COC1=CC=C(N(CC2=CC=CC(Cl)=C2)C(=O)CC2=CN=CC=C2C)C=C1,ASAP-0028832,Test,4.79,5.44,-7.0,-7.4
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCN2N=CC=C2C1,ASAP-0028833,Test,4.32,4.11,-7.2,-8.0
CC[C@H]1C2=C(CCN1C(=O)CC1=CN=CC3=CC=CC=C13)SC=C2 |o1:2|,ASAP-0028837,Test,5.8,6.87,-7.5,-7.3
CC[C@H]1C2=C(CCN1C(=O)CC1=CN=CC3=CC=CC=C13)SC=C2 |o1:2|,ASAP-0028838,Test,4.64,5.18,-7.5,-7.6
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC1,ASAP-0028841,Test,4.3,,-6.7,-7.1
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCOCC1,ASAP-0028843,Test,4.3,,-7.0,-7.4
CC1=NC2=C(CCN(C(=O)CC3=CN=CC4=CC=CC=C34)C2)N1C,ASAP-0028844,Test,4.26,4.4,-7.5,-8.7
CN1C=NC2=C1CCN(C(=O)CC1=CN=CC3=CC=CC=C13)C2,ASAP-0028855,Test,3.91,5.01,-7.6,-8.2
CC1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,ASAP-0028856,Test,5.51,5.73,-6.4,-7.3
CC1CN(C(=O)CC2=CN=CC3=CC=CC=C23)C1,ASAP-0028866,Test,4.41,,-6.6,-6.9
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCCC1,ASAP-0028867,Test,4.11,4.22,-6.9,-6.9
C[C@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CCO1 |&1:1|,ASAP-0028872,Test,3.75,4.35,-7.5,-7.7
C[C@H]1CN(C(=O)CC2=CN=CC3=CC=CC=C23)CCCO1 |&1:1|,ASAP-0028881,Test,4.23,,-7.0,-7.0
C[C@H]1CCOCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:1|,ASAP-0028889,Test,4.33,,-7.0,-7.3
O=C(CC1=CN=CC2=CC=CC=C12)N(CC1=CC=CC(Cl)=C1)C1=CC=C2N=CNC2=C1,ASAP-0028999,Test,5.64,6.21,-8.2,-8.9
CC(C)CC1(C)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,ASAP-0029287,Test,5.36,6.47,-6.6,-7.9
CC(F)(F)C1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,ASAP-0029423,Test,4.58,6.23,-7.7,-8.1
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC(C(F)F)CC1,ASAP-0029539,Test,5.09,5.92,-7.4,-7.7
"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|",ASAP-0029560,Test,7.4,8.6,-9.1,-10.0
CC(C)C1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,ASAP-0029604,Test,5.56,6.33,-6.8,-7.6
"C[C@H]1C[C@@H](C)N(C(=O)CC2=CN=CC3=CC=CC=C23)[C@@H](C)C1 |a:1,3,19|",ASAP-0029634,Test,5.49,5.87,-7.3,-7.2
"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|",ASAP-0029643,Test,6.89,7.75,-9.5,-9.5
CCC1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,ASAP-0029657,Test,5.44,6.04,-7.0,-7.6
"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|",ASAP-0029694,Test,7.4,8.64,-8.6,-9.4
CC1(C)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,ASAP-0029707,Test,5.14,5.66,-6.7,-7.4
"C[C@@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)[C@H](C)C1 |a:1,18|",ASAP-0029738,Test,5.57,5.68,-7.4,-7.4
"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|",ASAP-0029741,Test,6.96,7.89,-9.5,-9.6
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC(C(F)(F)F)CC1,ASAP-0029947,Test,5.37,6.55,-7.6,-8.0
"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|",ASAP-0029984,Test,6.73,8.24,-8.8,-8.6
"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|",ASAP-0029987,Test,6.69,7.67,-8.4,-9.8
COCC1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,ASAP-0030055,Test,3.87,4.89,-6.9,-7.4
CC(C)C1(F)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,ASAP-0031146,Test,5.56,6.21,-7.3,-8.1
"CCC1=CC=C([C@H]2C[C@H](C)CCN2C(=O)CC2=CN=CC3=CC=CC=C23)O1 |o1:6,8|",ASAP-0031187,Test,6.16,6.57,-7.2,-7.9
CC1=CN=CC(CC(=O)N2CCC3=C(C=CS3)C2)=C1,ASAP-0031213,Test,4.07,5.3,-6.6,-6.9
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2=C(C1)N=CS2,ASAP-0031242,Test,4.63,5.92,-7.3,-8.4
CC(C)C1(C)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,ASAP-0031372,Test,4.85,6.13,-6.8,-7.9
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2=C(C=CS2)C12CCC2,ASAP-0031411,Test,5.63,7.14,-7.7,-7.5
CC1(CC(F)(F)F)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,ASAP-0031442,Test,4.48,5.81,-7.8,-8.2
CC(C)[C@H]1C2=C(CCN1C(=O)CC1=CN=CC3=CC=CC=C13)SC=C2 |o1:3|,ASAP-0031558,Test,5.62,7.08,-7.2,-7.6
"CC(C)CNS(=O)(=O)OCC(=O)N1CCN(CC2=CC=CC(Cl)=C2)[C@H]2CS(=O)(=O)C[C@H]21 |&1:24,30|",ASAP-0031921,Test,5.47,5.35,-7.1,-7.1
CC(C)CC1(C(F)(F)F)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,ASAP-0031922,Test,5.46,7.06,-7.6,-8.3
"CC(C)NS(=O)(=O)OCC(=O)N1CCN(CC2=CC=CC(Cl)=C2)[C@H]2CS(=O)(=O)C[C@H]21 |&1:23,29|",ASAP-0031924,Test,4.91,5.51,-7.5,-6.9
CNC(=O)C[C@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |a:5|,ASAP-0031928,Test,4.21,,-7.4,-7.5
COC[C@H]1C2=C(CCN1C(=O)CC1=CN=CC3=CC=CC=C13)SC=C2 |o1:3|,ASAP-0031934,Test,4.8,5.42,-7.4,-7.5
COC[C@H]1C2=C(CCN1C(=O)CC1=CN=CC3=CC=CC=C13)SC=C2 |o1:3|,ASAP-0031935,Test,5.5,6.58,-6.3,-7.2
"CCNS(=O)(=O)OCC(=O)N1CCN(CC2=CC=CC(Cl)=C2)[C@H]2CS(=O)(=O)C[C@H]21 |&1:22,28|",ASAP-0031945,Test,4.21,6.67,-7.1,-7.8
"O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@@H]2CCCC[C@@H]2C1 |a:16,21|",ASAP-0031946,Test,5.21,5.82,-7.3,-7.7
O=C(O)C[C@@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |a:4|,ASAP-0031948,Test,8.8,,-7.3,-8.3
NC(=O)O[C@@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |a:4|,ASAP-0031949,Test,4.28,,-7.2,-8.3
COC(=O)[C@@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |a:4|,ASAP-0031951,Test,4.28,,-7.0,-7.9
O=C(O)C[C@H]1CCCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |a:4|,ASAP-0031952,Test,3.42,,-7.3,-8.0
CN(C)C(=O)[C@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |a:5|,ASAP-0031960,Test,4.21,4.55,-7.3,-7.6
COC(=O)[C@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |a:4|,ASAP-0031961,Test,4.32,4.49,-6.6,-7.4
CNC(=O)C[C@@H]1CCCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |a:5|,ASAP-0031964,Test,4.35,4.34,-7.7,-7.6
CN(C)C(=O)CN(CC1=CC=CC(Cl)=C1)C(=O)CC1=CN=CC2=CC=CC=C12,ASAP-0031969,Test,4.73,5.21,-7.7,-7.7
CNC(=O)[C@@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |a:4|,ASAP-0031973,Test,4.34,,-7.6,-8.1
CC(C)[C@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |o1:3|,ASAP-0031980,Test,4.27,5.68,-7.5,-7.8
CC(C)[C@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |o1:3|,ASAP-0031981,Test,4.94,4.58,-6.8,-7.6
C[C@H](C(=O)N1CCC2=C(C=CS2)C1)C1=CN=CC2=CC=CC=C12 |o1:1|,ASAP-0031982,Test,4.2,,-7.4,-7.5
C[C@H](C(=O)N1CCC2=C(C=CS2)C1)C1=CN=CC2=CC=CC=C12 |o1:1|,ASAP-0031983,Test,9.0,,-7.0,-8.1
C[C@H]1C2=CC=CN=C2CCN1C(=O)CC1=CN=CC2=CC=CC=C12 |o1:1|,ASAP-0032038,Test,4.27,4.37,-7.4,-8.2
C[C@H]1C2=CC=CN=C2CCN1C(=O)CC1=CN=CC2=CC=CC=C12 |o1:1|,ASAP-0032039,Test,4.28,4.19,-8.3,-8.2
"C[C@H]1C[C@H](C(C)(F)F)CCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:1,3|",ASAP-0032061,Test,4.91,6.2,-7.2,-7.8
C=CC[C@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |o1:3|,ASAP-0032065,Test,4.06,4.64,-6.8,-7.5
C=CC[C@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |o1:3|,ASAP-0032066,Test,4.35,5.33,-7.2,-7.3
CC[C@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |o1:2|,ASAP-0032096,Test,4.41,5.28,-7.2,-7.5
CC[C@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |o1:2|,ASAP-0032097,Test,3.8,4.34,-6.1,-7.1
O=C(O)C[C@@H]1CCCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |a:4|,ASAP-0032098,Test,4.25,,-7.2,-7.4
NC(=O)[C@@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |a:3|,ASAP-0032104,Test,4.22,,-7.2,-8.3
CC(C)(O)[C@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |o1:4|,ASAP-0032107,Test,4.26,4.55,-7.2,-7.6
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2=C(C=CS2)[C@H]1C1=CC=CC=C1 |o1:21|,ASAP-0032122,Test,5.2,5.65,-7.5,-8.2
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2=C(C=CS2)[C@H]1C1=CC=CC=C1 |o1:21|,ASAP-0032123,Test,5.59,7.01,-6.4,-8.2
CC(C)C1=CC=C([C@H]2CCCCN2C(=O)CC2=CN=CC3=CC=CC=C23)C=C1 |&1:7|,ASAP-0032153,Test,5.59,4.82,-8.1,-7.9
COC[C@H]1CCCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |o1:3|,ASAP-0032154,Test,3.98,4.09,-6.4,-7.2
COC[C@H]1CCCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |o1:3|,ASAP-0032155,Test,4.54,4.44,-6.5,-7.2
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H](CF)C1 |o1:17|,ASAP-0032158,Test,3.84,4.53,-6.7,-7.1
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H](CF)C1 |o1:17|,ASAP-0032159,Test,4.46,,-7.0,-7.3
CCC1=NOC([C@H]2CCCCN2C(=O)CC2=CN=CC3=CC=CC=C23)=C1 |&1:6|,ASAP-0032161,Test,4.5,4.54,-6.8,-7.8
COCC1(CC2CC2)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1,ASAP-0032167,Test,4.31,4.92,-6.3,-7.2
CC1=CC=CC([C@H]2CCCCN2C(=O)CC2=CN=CC3=CC=CC=C23)=C1C |&1:6|,ASAP-0032168,Test,5.82,5.36,-8.1,-7.8
COC[C@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |o1:3|,ASAP-0032174,Test,4.26,4.14,-7.0,-7.1
COC[C@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |o1:3|,ASAP-0032175,Test,4.27,,-7.0,-7.3
COCC1=CC=CC([C@H]2CCCCN2C(=O)CC2=CN=CC3=CC=CC=C23)=C1 |&1:8|,ASAP-0032180,Test,5.07,5.06,-7.3,-7.4
C#CC1=CC=C([C@H]2CCCCN2C(=O)CC2=CN=CC3=CC=CC=C23)C=C1 |&1:6|,ASAP-0032181,Test,5.66,4.85,-6.3,-6.9
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC[C@H]1C1=CC=CC=C1F |&1:18|,ASAP-0032183,Test,5.17,5.19,-7.0,-7.6
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H](CCF)C1 |o1:17|,ASAP-0032184,Test,4.06,5.16,-6.9,-7.6
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H](CCF)C1 |o1:17|,ASAP-0032185,Test,4.63,4.36,-7.0,-7.5
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC[C@H]1C1=CC=C(F)C=C1F |&1:18|,ASAP-0032189,Test,5.0,5.26,-7.9,-7.4
CC1=NOC([C@H]2CCCCN2C(=O)CC2=CN=CC3=CC=CC=C23)=C1 |&1:5|,ASAP-0032194,Test,4.35,4.49,-7.4,-7.7
COC1=CC=CC=C1[C@H]1CCCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:8|,ASAP-0032201,Test,5.05,4.98,-7.5,-7.5
CN1C=NC=C1[C@H]1CCCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:6|,ASAP-0032210,Test,4.44,4.11,-7.4,-7.3
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC[C@H]1C1=NN=CN1 |&1:18|,ASAP-0032212,Test,4.07,,-7.6,-7.8
CN1C=CC=C1[C@H]1CCCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:6|,ASAP-0032218,Test,4.73,5.1,-6.2,-7.6
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC[C@H]1C1=NC=CS1 |&1:18|,ASAP-0032220,Test,4.31,4.55,-7.5,-7.6
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC[C@H]1C1=CC(Cl)=CC=C1F |&1:18|,ASAP-0032233,Test,5.01,6.3,-7.1,-7.8
CC(C)CC[C@H]1CCCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |o1:5|,ASAP-0032240,Test,4.7,4.94,-7.0,-7.1
CC(C)CC[C@H]1CCCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |o1:5|,ASAP-0032241,Test,5.04,5.31,-6.4,-7.6
"C[C@H]1C[C@H](C)CN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |a:1,3|",ASAP-0032242,Test,4.95,4.28,-7.3,-7.5
CC(C)[C@]1(O)CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |&1:3|,ASAP-0032246,Test,4.37,4.31,-7.7,-7.9
COC1=CC=C([C@H]2CCCCN2C(=O)CC2=CN=CC3=CC=CC=C23)C=C1F |&1:6|,ASAP-0032252,Test,5.57,4.85,-6.9,-7.5
COC1=CC=CC=C1[C@H]1CC(C)(C)CCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:8|,ASAP-0032254,Test,6.31,6.46,-7.1,-8.1
"C[C@H]1C[C@@H](C(C)(F)F)CCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:1,3|",ASAP-0032256,Test,5.14,5.9,-7.5,-8.0
CC(C)(O)[C@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |o1:4|,ASAP-0032257,Test,4.25,,-7.2,-7.7
C[C@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC2=C1SC=C2 |&1:1|,ASAP-0032260,Test,5.27,5.9,-7.4,-7.9
N#CC[C@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |a:3|,ASAP-0032261,Test,4.47,4.83,-7.2,-7.8
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC[C@H]1C1CCC1 |&1:18|,ASAP-0032264,Test,4.41,4.76,-6.4,-7.2
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC[C@H]1C1=C(F)C=CC=C1F |&1:18|,ASAP-0032266,Test,5.17,6.02,-6.3,-7.6
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC[C@H]1C1=NC2=CC=CC=C2O1 |&1:18|,ASAP-0032269,Test,4.69,4.58,-7.9,-8.2
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC[C@H]1C1=CC=C(F)C(Cl)=C1 |&1:18|,ASAP-0032271,Test,5.23,5.58,-7.7,-8.1
CC1=NNC([C@H]2CCCCN2C(=O)CC2=CN=CC3=CC=CC=C23)=C1 |&1:5|,ASAP-0032277,Test,4.92,4.41,-7.6,-8.1
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H](C2CCCC2)C1 |o1:17|,ASAP-0032278,Test,4.56,4.85,-7.5,-8.5
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H](C2CCCC2)C1 |o1:17|,ASAP-0032279,Test,5.2,5.58,-7.1,-7.7
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC[C@H]1C1=NNC=C1 |&1:18|,ASAP-0032280,Test,4.58,4.38,-7.1,-7.5
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC[C@H]1C1=NOC=C1 |&1:18|,ASAP-0032282,Test,4.49,4.7,-7.6,-7.5
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC[C@H]1C1=CC=CC(F)=C1 |&1:18|,ASAP-0032285,Test,5.43,5.85,-6.2,-7.8
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC[C@H]1C1=CC=C(Cl)C=C1 |&1:18|,ASAP-0032289,Test,5.7,5.19,-6.1,-7.3
CC1=CC=C([C@H]2CCCCN2C(=O)CC2=CN=CC3=CC=CC=C23)C=C1 |&1:5|,ASAP-0032292,Test,5.54,4.82,-8.1,-7.0
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC[C@H]1C1=CC=C(F)C=N1 |&1:18|,ASAP-0032295,Test,4.55,5.09,-7.3,-8.1
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC[C@H]1C1=CC=NC=N1 |&1:18|,ASAP-0032300,Test,4.45,5.08,-7.3,-8.1
"C[C@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)[C@H]1C |o1:1,19|",ASAP-0032312,Test,3.34,4.16,-6.5,-7.4
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2=C(N=CS2)C12CCC2,ASAP-0032322,Test,5.56,6.75,-7.6,-7.4
"C[C@H](O)[C@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |o1:1,o2:3|",ASAP-0032325,Test,4.26,,-7.7,-8.0
"C[C@H](O)[C@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |o1:1,o2:3|",ASAP-0032326,Test,4.27,,-7.2,-7.2
"C[C@H](O)[C@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |o1:1,o2:3|",ASAP-0032327,Test,4.21,4.06,-7.2,-7.3
"C[C@H](O)[C@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |o1:1,o2:3|",ASAP-0032328,Test,4.15,4.1,-7.6,-8.0
CN1N=CC=C1[C@H]1CCCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:6|,ASAP-0032332,Test,4.63,4.42,-7.7,-7.5
CC(=O)NC[C@H]1CCCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |a:5|,ASAP-0032340,Test,4.9,,-7.2,-7.2
CN1N=NC=C1[C@H]1CCCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:6|,ASAP-0032358,Test,3.9,4.15,-7.4,-7.5
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC[C@H]1C1=CC=C(Cl)C=C1F |a:18|,ASAP-0032364,Test,5.22,4.96,-6.4,-7.5
CC(=O)NC[C@@H]1CCCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |a:5|,ASAP-0032386,Test,4.87,,-7.3,-8.1
"O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H]2CCCC[C@H]21 |o1:17,22|",ASAP-0032402,Test,3.97,5.15,-7.2,-7.6
"O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H]2CCCC[C@H]21 |o1:17,22|",ASAP-0032403,Test,3.96,4.67,-6.4,-7.3
CN1C=NN=C1[C@H]1CCCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:6|,ASAP-0032406,Test,4.26,,-7.0,-7.6
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC[C@H]1C1=CSC=N1 |&1:18|,ASAP-0032546,Test,4.19,5.11,-7.1,-7.5
"O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC[C@H]1[C@H]1CCCO1 |o1:18,o2:19|",ASAP-0032559,Test,4.67,4.61,-7.2,-7.5
"O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC[C@H]1[C@H]1CCCO1 |o1:18,o2:19|",ASAP-0032560,Test,4.33,4.02,-7.4,-7.1
"O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC[C@H]1[C@H]1CCCO1 |o1:18,o2:19|",ASAP-0032561,Test,4.54,4.2,-7.2,-7.3
"O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC[C@H]1[C@H]1CCCO1 |o1:18,o2:19|",ASAP-0032562,Test,4.42,,-7.2,-7.9
"O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H]2CCCC[C@@H]21 |o1:17,22|",ASAP-0032572,Test,4.84,5.18,-7.4,-7.6
"COC1=CC=CC=C1[C@H]1C[C@H](C)CCN1C(=O)CC1=CN=CC2=CC=CC=C12 |o1:8,10|",ASAP-0032604,Test,5.53,5.59,-6.7,-7.5
"COC1=CC=CC=C1[C@H]1C[C@H](C)CCN1C(=O)CC1=CN=CC2=CC=CC=C12 |o1:8,10|",ASAP-0032605,Test,5.47,5.77,-7.8,-7.3