1134 SMILES Strings for Tryptophan 2,3-dioxygenase

Compound Name
SMILES String
Fc1ccc2c(\C=C\c3cccnc3)c[nH]c2c1
c1cc2c(cc1F)[nH]cc2/C=C/c3[nH]nnn3
Nc1nonc1\C(Nc1cc(F)cc(Cl)c1)=N/O
c1ccc2c(c1)-c3cncn3[C@H]2C[C@H](C4CCCCC4)O
NS(=O)(=O)N1CCC(=CC1)c1c[nH]c2cc(F)ccc12 |c:7|
CS(=O)(=O)N1CCC(=CC1)c1c[nH]c2ccccc12 |c:7|
OC(CC1c2cncn2-c2ccccc12)C1CCCCC1
O=C(CC1c2cncn2-c2ccccc12)C1CCCCC1
C1c2cn[nH]c2-c2ccccc12
OC(CC1c2ccccc2-c2cnnn12)C1CCCCC1
O=C(CC1c2ccccc2-c2cnnn12)C1CCCCC1
FC1(F)CCC(CC1)C(=O)CC1c2ccccc2-c2cnnn12
Cc1ccc(NC(=O)N2CCC(CC2)C(O)CC2c3ccccc3-c3cnnn23)cc1
OC(CC1c2ccccc2-c2cnnn12)C1CCC(F)(F)CC1
OC(CC1c2ccccc2-c2nncn12)C1CCCCC1
O=C(CC1c2ccccc2-c2nncn12)C1CCCCC1
Cc1ccc(cn1)-c1c[nH]c2cc(F)ccc12
Fc1ccc2c(c[nH]c2c1)-c1ccc(OC2CCNCC2)nc1
CN1CCC(CC1)Oc1ccc(cn1)-c1c[nH]c2cc(F)ccc12
CN(C)CCOc1ccc(cn1)-c1c[nH]c2cc(F)ccc12
COc1ccc(cn1)-c1c[nH]c2cc(F)ccc12
CS(=O)(=O)N1CCC(CC1)Oc1ccc(cn1)-c1c[nH]c2cc(F)ccc12
CN(C)c1ccc(cn1)-c1c[nH]c2cc(F)ccc12
Fc1ccc2c(c[nH]c2c1)-c1ccc(nc1)N1CCOCC1
CN1CCN(CC1)c1ccc(cn1)-c1c[nH]c2cc(F)ccc12
NCC(=O)N1CCN(CC1)c1ccc(cn1)-c1c[nH]c2cc(F)ccc12
NCC(=O)NC1CCN(CC1)c1ccc(cn1)-c1c[nH]c2cc(F)ccc12
CS(=O)(=O)NC1CCN(CC1)c1ccc(cn1)-c1c[nH]c2cc(F)ccc12
Nc1ccc(cn1)-c1c[nH]c2cc(F)ccc12
Nc1ccc(cn1)-c1c[nH]c2cc(F)c(F)cc12
Fc1ccc2c(c[nH]c2c1)-c1ccc(NC2CCNCC2)nc1
CCN1CCC(CC1)Nc1ccc(cn1)-c1c[nH]c2cc(F)ccc12
CS(=O)(=O)N1CCC(CC1)Nc1ccc(cn1)-c1c[nH]c2cc(F)ccc12
CC(=O)NCCCNc1ccc(cn1)-c1c[nH]c2cc(F)ccc12
CS(=O)(=O)NCCCNc1ccc(cn1)-c1c[nH]c2cc(F)ccc12
CS(=O)(=O)CCCNc1ccc(cn1)-c1c[nH]c2cc(F)ccc12
CN(C)CCNc1ccc(cn1)-c1c[nH]c2cc(F)ccc12
CS(=O)(=O)NCCNc1ccc(cn1)-c1c[nH]c2cc(F)ccc12
OCCNc1ccc(cn1)-c1c[nH]c2cc(F)ccc12
CS(=O)(=O)CCNc1ccc(cn1)-c1c[nH]c2cc(F)ccc12
OC(=O)CNc1ccc(cn1)-c1c[nH]c2cc(F)ccc12
NC(=O)CNc1ccc(cn1)-c1c[nH]c2cc(F)ccc12
CNc1ccc(cn1)-c1c[nH]c2cc(F)ccc12
CC(=O)Nc1ccc(cn1)-c1c[nH]c2cc(F)ccc12
Fc1ccc2c(c[nH]c2c1)-c1cccnc1
Cc1ncccc1-c1c[nH]c2cc(F)ccc12
Cc1ccncc1-c1c[nH]c2cc(F)ccc12
Fc1cc2[nH]cc(-c3cccnc3)c2cc1F
Cc1cncc(c1)-c1c[nH]c2cc(F)ccc12
[O-][n+]1cccc(c1)-c1c[nH]c2cc(F)ccc12
Fc1ccc2c(c[nH]c2c1)-c1ccc(nc1)N1CCNC1=O
C[C@@]1(O)C2CC3CC1CC(C3)(C2)C(O)CC1c2ccccc2-c2cncn12 |r,wU:1.0,wD:1.1,TLB:11:9:6:1.3.4,2:1:6:9.10.8,2:1:9.11.8:6.5.4,12:9:1:6.5.4,THB:10:9:1:6.5.4,10:5:1:9.11.8,11:3:6:9.10.8,0:1:9.11.8:6.5.4,(5.5,-2.58,;5.18,-1.08,;6.65,-.61,;3.79,-.43,;3.77,1.97,;3.01,3.13,;4.35,2.36,;4.35,.82,;3.01,.05,;1.69,.82,;1.69,2.36,;2.58,-1.1,;.35,.05,;.35,-1.49,;-.98,.82,;-2.31,.05,;-3.72,.68,;-4.2,2.14,;-5.7,2.46,;-6.73,1.32,;-6.26,-.15,;-4.75,-.47,;-3.98,-1.8,;-4.14,-3.33,;-2.74,-3.96,;-1.71,-2.81,;-2.48,-1.48,)|
O[C@@H](CC1c2c(cccc2F)-c2cncn12)C12CC3CC(C1)[C@H](O)C(C3)C2 |r,wU:1.0,wD:22.26,TLB:23:22:19:16.17.21,23:22:16.26.21:19.18.25,1:16:22:19.18.25,THB:17:16:22:19.18.25,17:18:22:16.26.21,26:16:19:22.24.25,26:24:19:16.17.21,(.35,-1.49,;.35,.05,;-.98,.82,;-2.31,.05,;-3.72,.68,;-4.75,-.47,;-6.26,-.15,;-6.73,1.32,;-5.7,2.46,;-4.2,2.14,;-3.17,3.29,;-3.98,-1.8,;-4.14,-3.33,;-2.74,-3.96,;-1.71,-2.81,;-2.48,-1.48,;1.69,.82,;1.69,2.36,;3.01,3.13,;4.35,2.36,;4.35,.82,;3.01,.05,;5.18,-1.08,;6.65,-.61,;3.79,-.43,;3.77,1.97,;2.58,-1.1,)|
O[C@H](CC1c2c(cccc2F)-c2cncn12)C12CC3CC(C1)[C@H](O)C(C3)C2 |r,wU:22.26,wD:1.0,TLB:21:16:25:22.20.19,23:22:25:16.17.26,23:22:16.21.26:25.18.19,1:16:22:25.18.19,THB:17:16:22:25.18.19,17:18:22:16.21.26,21:20:25:16.17.26,(.35,-1.49,;.35,.05,;-.98,.82,;-2.31,.05,;-3.72,.68,;-4.75,-.47,;-6.26,-.15,;-6.73,1.32,;-5.7,2.46,;-4.2,2.14,;-3.17,3.29,;-3.98,-1.8,;-4.14,-3.33,;-2.74,-3.96,;-1.71,-2.81,;-2.48,-1.48,;1.69,.82,;1.69,2.36,;3.01,3.13,;3.77,1.97,;3.79,-.43,;2.58,-1.1,;5.18,-1.08,;6.65,-.61,;4.35,.82,;4.35,2.36,;3.01,.05,)|
O[C@H](CC1c2c(cccc2F)-c2cncn12)C12CC3CC(C1)[C@H](NS(=O)(=O)Cc1ccccc1)C(C3)C2 |r,wD:22.26,1.0,TLB:19:20:36:17.35.18,19:18:36:22.20.21,1:16:22:35.19.18,THB:17:16:22:35.19.18,17:18:22:16.36.21,23:22:36:17.35.18,(-2.55,-8.1,;-2.55,-6.56,;-3.89,-5.79,;-5.22,-6.56,;-6.37,-5.53,;-7.7,-6.3,;-9.03,-5.53,;-9.03,-3.99,;-7.7,-3.22,;-6.37,-3.99,;-5.03,-3.22,;-7.38,-7.81,;-8.01,-9.21,;-6.86,-10.24,;-5.53,-9.47,;-5.85,-7.97,;-1.22,-5.79,;-1.22,-4.25,;-.13,-3.16,;1.66,-3.49,;1.66,-5.03,;.32,-5.79,;2.75,-6.12,;4.08,-6.89,;5.17,-5.8,;4.08,-4.71,;6.26,-4.71,;6.66,-6.2,;7.75,-5.11,;9.23,-5.51,;10.32,-4.42,;9.92,-2.93,;8.44,-2.53,;7.35,-3.62,;1.21,-6.12,;1.21,-4.58,;-.13,-6.88,)|
O[C@@H](CC1c2c(cccc2F)-c2cncn12)C12CC3CC(C1)[C@H](NS(=O)(=O)Cc1ccccc1)C(C3)C2 |r,wU:22.26,1.0,TLB:35:34:21:17.19.18,1:16:22:19.35.18,THB:17:16:22:19.35.18,17:18:22:16.21.36,35:18:21:22.34.36,23:22:21:17.19.18,(-2.55,-8.1,;-2.55,-6.56,;-3.89,-5.79,;-5.22,-6.56,;-6.37,-5.53,;-7.7,-6.3,;-9.03,-5.53,;-9.03,-3.99,;-7.7,-3.22,;-6.37,-3.99,;-5.03,-3.22,;-7.38,-7.81,;-8.01,-9.21,;-6.86,-10.24,;-5.53,-9.47,;-5.85,-7.97,;-1.22,-5.79,;-1.22,-4.25,;-.13,-3.16,;1.21,-4.58,;1.21,-6.12,;-.13,-6.88,;2.75,-6.12,;4.08,-6.89,;5.17,-5.8,;4.08,-4.71,;6.26,-4.71,;6.66,-6.2,;7.75,-5.11,;9.23,-5.51,;10.32,-4.42,;9.92,-2.93,;8.44,-2.53,;7.35,-3.62,;1.66,-5.03,;1.66,-3.49,;.32,-5.79,)|
Nc1nonc1C(Nc1ccc(F)c(Cl)c1)=NO |w:16.18|
OC(CC1c2ccccc2-c2cncn12)C1CCN(CC1)c1ccc(cc1[N+]([O-])=O)C(F)(F)F
OC12CC3CC(C1)CC(C3)(C2)C(=O)CC1c2ccccc2-c2cncn12 |TLB:9:8:6:3.2.4,THB:7:8:2:5.6.4,7:5:2:10.8.9,9:3:10.8.7:6,11:8:6:3.2.4|
OC12CC3CC(C1)CC(C3)(C2)C(=O)CC1c2c(cccc2F)-c2cncn12 |TLB:9:8:6:3.2.4,THB:7:8:2:5.6.4,7:5:2:10.8.9,9:3:10.8.7:6,11:8:6:3.2.4|
Fc1cccc2-c3cncn3C(CC(=O)C34CC5CC(CC(C5)C3)C4)c12 |TLB:24:15:22:19.18.20,THB:23:15:18:21.22.20,23:21:18:16.15.24,24:19:16.15.23:22,13:15:22:19.18.20|
OC(CC1c2c(cccc2F)-c2cncn12)C12CCC(O)(CC1)CC2
OC1C2CC3CC1CC(C3)(C2)C(=O)CC1c2c(cccc2F)-c2cncn12 |TLB:0:1:4.3.5:10.8.7,0:1:10.8.9:3,11:8:3:6.1.5,THB:9:8:1:4.3.5,9:4:1:10.8.7,7:6:10.8.9:3,7:8:3:6.1.5,(-1.15,-3.05,;.21,-3.78,;1.05,-2.31,;1.05,-.91,;2.42,-.22,;1.58,-1.69,;1.58,-3.09,;2.95,-3.78,;3.79,-2.31,;3.79,-.91,;2.42,-3.01,;5.28,-2.7,;6.37,-1.61,;5.68,-4.19,;7.17,-4.58,;8.32,-3.55,;9.65,-4.32,;10.98,-3.55,;10.98,-2.01,;9.65,-1.24,;8.32,-2.01,;6.98,-1.24,;9.33,-5.83,;9.96,-7.24,;8.81,-8.27,;7.48,-7.5,;7.8,-5.99,)|
O=C(Nc1cccn2cncc12)c1ccccc1
CC(=O)N1CCN(CC1)c1cc(cn2cncc12)C(F)(F)F
CS(=O)(=O)N1CCN(CC1)c1cc(cn2cncc12)C(F)(F)F
CC(=O)N1CCC(CC1)c1cc(cn2cncc12)C(F)(F)F
CS(=O)(=O)N1CCC(CC1)c1cc(cn2cncc12)C(F)(F)F
CS(=O)(=O)N1CCN(CC1)c1cc(Cl)cn2cncc12
CS(=O)(=O)c1ccc(cc1)-c1cc(cn2cncc12)C(F)(F)F
OCCc1cc(cn2cncc12)C(F)(F)F
CS(=O)(=O)N1CCC(CC1)Nc1cc(cn2cncc12)C(F)(F)F
CS(=O)(=O)N1CCC(CC1)c1cc(Cl)cn2cncc12
CS(=O)(=O)c1ccc(cc1)-c1cc(Cl)cc2cncn12
CS(=O)(=O)N1CCN(CC1)c1cc(Cl)cc2cncn12
CC1(C)CN(CCN1S(C)(=O)=O)c1cc(cn2cncc12)C(F)(F)F
CS(=O)(=O)c1ccc(cc1)-c1cc(cc2cncn12)C(F)(F)F
CC1(C)CN(CCN1S(C)(=O)=O)c1cc(Cl)cn2cncc12
CS(=O)(=O)N1CCN(CC1)c1cc(cc2cncn12)C(F)(F)F
CC(=O)N1CCN(CC1)c1cc(cc2cncn12)C(F)(F)F
OC(=O)N1CCN(CC1)c1cc(cc2cncn12)C(F)(F)F
CC1(C)CN(CCN1C(O)=O)c1cc(Br)cc2cncn12
CC1(C)CN(CCN1S(C)(=O)=O)c1cc(Br)cc2cncn12
CS(=O)(=O)Nc1ccc(cc1)C1CCN(CC1)c1cc(cc2cncn12)C(F)(F)F
CC(=O)Nc1ccc(cc1)C1CCN(CC1)c1cc(cc2cncn12)C(F)(F)F
CNC(=O)c1ccc(cc1)C1CCN(CC1)c1cc(cc2cncn12)C(F)(F)F
CC1(C)CN(CCN1S(C)(=O)=O)c1cc(cc2cncn12)C(F)(F)F
CS(=O)(=O)C1CCN(CC1)c1cc(cc2cncn12)C(F)(F)F
OC1(CCCCC1)C1=CC(=CN2C=NCN12)C(F)(F)F |c:10,13,t:8|
CC(=O)N1CCN(CC1(C)C)c1cc(cn2cncc12)C(F)(F)F
CS(=O)(=O)N1CCC(CC1)Nc1cc(Cl)cc2cncn12
CC(=O)N1CCN(Cc2cc(Cl)cc3cncn23)CC1(C)C
CC1(C)CN(Cc2cc(Cl)cc3cncn23)CCN1S(C)(=O)=O
CC(=O)N1CCN(CC2=CC(Cl)=CN3C=NCN23)CC1(C)C |c:11,14,t:8|
CN1C(=O)C(N2CCN(Cc3cc(cn4cncc34)C(F)(F)F)CC2)C(=O)C1(C)C
CS(=O)(=O)c1ccc(cc1)-c1c[nH]c2cc(F)ccc12
NCCNC(=O)c1ccc(cc1)-c1c[nH]c2cc(F)ccc12
Fc1ccc2c(c[nH]c2c1)-c1ccc(cc1)C(=O)N1CCNCC1
Fc1ccc2c(c[nH]c2c1)-c1ccc(cc1)S(=O)(=O)N1CCNCC1
Fc1ccc2c(c[nH]c2c1)-c1ccc(cc1)S(=O)(=O)N1CCOCC1
NS(=O)(=O)c1ccc(cc1)-c1c[nH]c2cc(F)ccc12
Fc1ccc2c(c[nH]c2c1)-c1cccc(c1)S(=O)(=O)N1CCNCC1
NCCNS(=O)(=O)c1ccc(cc1)-c1c[nH]c2cc(F)ccc12
NCCNS(=O)(=O)c1cccc(c1)-c1c[nH]c2cc(F)ccc12
NS(=O)(=O)c1cccc(c1)-c1c[nH]c2cc(F)ccc12
OC[C@@H]1CN(CCN1)S(=O)(=O)c1ccc(cc1)-c1c[nH]c2cc(F)ccc12 |r|
CS(=O)(=O)NCCNS(=O)(=O)c1ccc(cc1)-c1c[nH]c2cc(F)ccc12
NC(=O)CCNS(=O)(=O)c1ccc(cc1)-c1c[nH]c2cc(F)ccc12
Fc1ccc2c(c[nH]c2c1)-c1ccc(c(c1)C#N)S(=O)(=O)N1CCNCC1
Cc1cc(ccc1S(=O)(=O)N1CCNCC1)-c1c[nH]c2cc(F)ccc12
Oc1cc(ccc1S(=O)(=O)N1CCNCC1)-c1c[nH]c2cc(F)ccc12
NCCNS(=O)(=O)c1cc(ccc1Cl)-c1c[nH]c2cc(F)ccc12
Fc1ccc2c(c[nH]c2c1)-c1ccc(cc1)S(=O)(=O)N1CCNC(=O)C1
CNC(=O)CCNS(=O)(=O)c1ccc(cc1)-c1c[nH]c2cc(F)ccc12
O[C@H]1CN(C[C@H]1O)S(=O)(=O)c1ccc(cc1)-c1c[nH]c2cc(F)ccc12 |r|
Fc1ccc2c(c[nH]c2c1)-c1cc(Cl)c(c(Cl)c1)S(=O)(=O)N1CCNCC1
O[C@@H]1CCN(C1)S(=O)(=O)c1ccc(cc1)-c1c[nH]c2cc(F)ccc12 |r|
O[C@H]1CCN(C1)S(=O)(=O)c1ccc(cc1)-c1c[nH]c2cc(F)ccc12 |r|
N[C@H]1CN(C[C@@H]1F)S(=O)(=O)c1ccc(cc1)-c1c[nH]c2cc(F)ccc12 |r|
NC(=O)COC1CCN(CC1)S(=O)(=O)c1ccc(cc1)-c1c[nH]c2cc(F)ccc12
CN1CC(CNS(=O)(=O)c2ccc(cc2)-c2c[nH]c3cc(F)ccc23)OCC1=O
Fc1ccc2c(c[nH]c2c1)-c1ccc(cc1)S(=O)(=O)NC1CCS(=O)(=O)C1
CS(=O)(=O)CCNS(=O)(=O)c1ccc(cc1)-c1c[nH]c2cc(F)ccc12
Fc1ccc2c(c[nH]c2c1)-c1ccc(cc1)S(=O)(=O)N1CCNC(=O)CC1
C[C@@H](O)CNS(=O)(=O)c1ccc(cc1)-c1c[nH]c2cc(F)ccc12 |r|
C[C@H](O)CNS(=O)(=O)c1ccc(cc1)-c1c[nH]c2cc(F)ccc12 |r|
NC(=O)[C@@H]1C[C@@H](C1)NS(=O)(=O)c1ccc(cc1)-c1c[nH]c2cc(F)ccc12 |r,wU:5.7,3.2,(6.97,3.91,;5.88,5,;6.28,6.49,;4.39,4.6,;3.06,5.37,;2.29,4.04,;3.62,3.27,;.8,3.64,;.4,2.15,;-1.09,2.55,;1.88,1.72,;-.07,.69,;.96,-.45,;.48,-1.92,;-1.03,-2.24,;-2.06,-1.1,;-1.58,.37,;-1.5,-3.7,;-.6,-4.95,;-1.5,-6.2,;-2.97,-5.72,;-4.3,-6.49,;-5.63,-5.72,;-6.97,-6.49,;-5.63,-4.18,;-4.3,-3.41,;-2.97,-4.18,)|
C[C@H](CO)NS(=O)(=O)c1ccc(cc1)-c1c[nH]c2cc(F)ccc12 |r|
NC(=O)[C@H]1C[C@@H](C1)NS(=O)(=O)c1ccc(cc1)-c1c[nH]c2cc(F)ccc12 |r,wU:3.2,wD:5.7,(6.81,3.96,;5.72,5.05,;6.12,6.54,;4.24,4.65,;3.47,3.32,;2.13,4.09,;2.9,5.42,;.65,3.69,;.25,2.2,;1.73,1.8,;-1.24,2.6,;-.15,.71,;.94,-.38,;.54,-1.86,;-.95,-2.26,;-2.04,-1.17,;-1.64,.31,;-1.35,-3.75,;-.44,-5,;-1.35,-6.24,;-2.81,-5.77,;-4.15,-6.54,;-5.48,-5.77,;-6.81,-6.54,;-5.48,-4.23,;-4.15,-3.46,;-2.81,-4.23,)|
CN(CCS(N)(=O)=O)S(=O)(=O)c1ccc(cc1)-c1c[nH]c2cc(F)ccc12
Fc1ccc2c(c[nH]c2c1)-c1ccc(cc1)S(=O)(=O)NCCn1cncn1
C[C@@H](CO)NS(=O)(=O)c1ccc(cc1)-c1c[nH]c2cc(F)ccc12 |r|
OC1(CCN(C1)S(=O)(=O)c1ccc(cc1)-c1c[nH]c2cc(F)ccc12)c1cncnc1
Fc1cccc2-c3cncn3C(C3CCN(CC3)c3ccccc3)c12
Fc1ccc-2c(c1)C(C1CCN(CC1)c1ccccc1)n1cncc-21
Fc1cccc(c1)N1CCC(CC1)C1c2c(cccc2F)-c2cncn12
Fc1cccc2-c3cncn3C(C3CCN(CC3)c3ccc(cc3)C#N)c12
NC(=O)c1ccc(cc1)N1CCC(CC1)C1c2c(cccc2F)-c2cncn12
Cn1cc(cn1)-c1ccc(cc1)N1CCC(CC1)C1c2c(cccc2F)-c2cncn12
Fc1cccc2-c3cncn3C(C3CCN(CC3)c3ncc(cn3)-c3cnn(c3)C3CCOCC3)c12
Fc1cccc2-c3cncn3C(C3CCN(CC3)c3ncc(Br)s3)c12
Fc1cccc2-c3cncn3C(C3CCN(C3)c3ccccc3)c12
Cn1cc(cn1)-c1ccc(cc1)N1CCC(CC1)[C@H]1c2c(cccc2F)-c2cncn12 |r|
CC1(C)OC[C@H](Cn2cc(cn2)-c2ccc(cc2)N2CCC(CC2)C2c3c(cccc3F)-c3cncn23)O1 |r|
CC1(C)OCC(Cn2cc(cn2)-c2ccc(cc2)N2CCC(CC2)C2c3c(cccc3F)-c3cncn23)O1
CS(=O)(=O)N1CCC(CC1)n1cc(cn1)-c1ccc(cc1)N1CCC(CC1)C1c2c(cccc2F)-c2cncn12
Fc1cccc2-c3cncn3C(C3CCN(CC3)c3ccc(cc3)-c3cnn(c3)[C@@H]3CCOC3)c12 |r|
COc1cccc(NC(=O)[C@H]2CCC(CC2)[C@@H]2c3c(cccc3F)-c3cncn23)c1 |r,wU:16.16,wD:10.9,(8.98,-19.03,;7.44,-19.03,;6.67,-17.69,;7.44,-16.36,;6.67,-15.02,;5.13,-15.02,;4.36,-16.36,;2.82,-16.36,;2.05,-15.02,;2.82,-13.69,;.51,-15.02,;-.26,-13.69,;-1.8,-13.69,;-2.57,-15.02,;-1.8,-16.36,;-.26,-16.36,;-4.11,-15.02,;-5.02,-13.78,;-6.48,-14.25,;-7.63,-13.22,;-7.31,-11.72,;-5.84,-11.24,;-4.7,-12.27,;-3.23,-11.8,;-6.48,-15.79,;-7.39,-17.04,;-6.48,-18.29,;-5.02,-17.81,;-5.02,-16.27,;5.13,-17.69,)|
Cn1cc(cn1)-c1ccc(N2CCC(CC2)C2c3c(cccc3F)-c3cncn23)c(F)c1
Cn1cc(cn1)-c1ccc(cc1F)N1CCC(CC1)C1c2c(cccc2F)-c2cncn12
COc1ccc(CNc2cc(ccn2)-c2nnc(s2)N2CCC(CC2)C2c3c(cccc3F)-c3cncn23)cc1
CS(=O)(=O)N1CCC(CC1)Oc1ccc(cc1)N1CCC(CC1)C1c2c(cccc2F)-c2cncn12
OCCn1cc(cn1)-c1ccc(cc1)N1CCC(CC1)[C@H]1c2c(cccc2F)-c2cncn12 |r|
COCCn1cc(cn1)-c1ccc(cc1)N1CCC(CC1)C1c2c(cccc2F)-c2cncn12
CC(=O)NCCn1cc(cn1)-c1ccc(cc1)N1CCC(CC1)C1c2c(cccc2F)-c2cncn12
Fc1cccc2-c3cncn3C(C3CCN(CC3)c3ccc(cc3)-c3cnn(c3)C3CCOC3)c12
Fc1cccc2-c3cncn3C(C3CCN(CC3)c3ccc(C#N)c(F)c3)c12
Fc1cccc2-c3cncn3C(C3CCN(CC3)c3ccc(F)c(F)c3)c12
Fc1cccc2-c3cncn3C(C3CCN(CC3)c3ccc(Cl)cn3)c12
Fc1ccc2[nH]cc(C3CC(=O)NC3=O)c2c1
c1cc2c(cc1F)c(c[nH]2)[C@H]3CC(=O)NC3=O
c1cc2c(cc1F)c(c[nH]2)[C@@H]3CC(=O)NC3=O
FC(F)(F)c1cc(N2CCC3(CC2)NC(=O)NC3=O)n2cncc2c1
Brc1cc(N2CCC3(CC2)NC(=O)NC3=O)n2cncc2c1
Clc1cc(N2CCC3(CC2)NC(=O)NC3=O)n2cncc2c1
FC(F)(F)c1cc(N2CCC3(CC2)NC(=O)NC3=O)c2cncn2c1
CC1(C)CN(CCC11NC(=O)NC1=O)c1cc(cc2cncn12)C(F)(F)F
CN1C(=O)NC2(CCN(CC2)c2cc(cc3cncn23)C(F)(F)F)C1=O
FC(F)(F)c1cc(N2CCC3(CC2)NC(=O)N(CC2CCOCC2)C3=O)n2cncc2c1
CC1(C)CN(CCC11NC(=O)NC1=O)c1cc(Cl)cc2cncn12
FC(F)(F)c1cc(N2CCC3(CC2)NC(=O)N(C3=O)c2ccccc2)n2cncc2c1
CN1C(=O)NC2(CCN(CC2(C)C)c2cc(cc3cncn23)C(F)(F)F)C1=O
CC1(C)CN(CCC11NC(=O)NC1=O)c1cc(cn2cncc12)C(F)(F)F
FC(F)(F)c1cc(N2CCC3(CC(=O)NC3=O)CC2)n2cncc2c1
CC1(C)CN(CCC11NC(=O)N(CC2CCOCC2)C1=O)c1cc(cc2cncn12)C(F)(F)F
CC1(C)CN(CCC11NC(=O)N(C1=O)c1ccccc1)c1cc(cc2cncn12)C(F)(F)F
CC1(C)CN(CCC11NC(=O)NC1=O)c1cc(Br)cc2cncn12
OC(C1CCCCC1)c1c(sc2cncn12)C1CC1
O[C@@H](C1CCCCC1)c1c(sc2cncn12)C1CC1 |r|
OC(CC1CCCCC1)c1c(sc2cncn12)C1CC1
O[C@@H](CC1CCCCC1)c1c(sc2cncn12)C1CC1 |r|
CC(C)c1sc2cncn2c1[C@@H](O)C1CCCCC1
CC(C)c1sc2cncn2c1[C@@H](O)CC1CCCCC1
Cc1sc2cncn2c1[C@@H](O)CC1CCCCC1
Cc1sc2cncn2c1[C@@H](O)C1CCCCC1
Cc1sc2cncn2c1[C@H](O)C1CCCCC1
OC(C1CCCCC1)c1c(sc2cncn12)C1CCC1
O[C@H](C1CCCCC1)c1c(sc2cncn12)C1CCC1 |r|
O[C@@H](CC1CCCCC1)c1c(sc2cncn12)C1CCC1
O[C@H](CC1CCCCC1)c1c(sc2cncn12)C1CCC1
OC(C1CCCCC1)c1c(sc2cncn12)C1CCCC1
O[C@H](C1CCCCC1)c1c(sc2cncn12)C1CCCC1 |r|
OC(CC1CCCCC1)c1c(sc2cncn12)C1CCCC1
O[C@H](CC1CCCCC1)c1c(sc2cncn12)C1CCCC1 |r|
CC(C)(C)c1sc2cncn2c1C(O)C1CCCCC1
CC(C)(C)c1sc2cncn2c1C(O)CC1CCCCC1
OC(C1CCCCC1)c1c(Cl)sc2cncn12
O[C@@H](C1CCCCC1)c1c(Cl)sc2cncn12 |r|
OC(C1CCCCC1)c1c(Br)sc2cncn12
OC(c1cccs1)c1c(Cl)sc2cncn12
OC(CC1CCCCC1)c1c(Cl)sc2cncn12
O[C@H](CC1CCCCC1)c1c(Cl)sc2cncn12 |r|
OC(C1CCCCCC1)c1c(Cl)sc2cncn12
OC(C1CCCC1)c1c(Cl)sc2cncn12
OC(C1CC1)c1c(Cl)sc2cncn12
O[C@H]([C@@H]1C[C@H]2CCC1C2)c1c(sc2cncn12)C1CC1
OC(CC1CC(F)(F)C1)c1c(sc2cncn12)C1CC1
OC(CC12CCC(CC1)C2)c1c(sc2cncn12)C1CC1
CC1(CC(O)c2c(sc3cncn23)C2CC2)CCCCC1
OC(CC1CCCC1)c1c(sc2cncn12)C1CC1
O[C@H](CC1CCCC1)c1c(sc2cncn12)C1CC1 |r|
CC1(C)CCC(CC(O)c2c(sc3cncn23)C2CC2)CC1
CC1(C)CCC(CC1)C(O)c1c(sc2cncn12)C1CC1
CC1CCCC(C1)C(O)c1c(sc2cncn12)C1CC1
OC(CC1CCCCCC1)c1c(sc2cncn12)C1CC1
O[C@H](CC1CCCCCC1)c1c(sc2cncn12)C1CC1 |r|
CC1CCCC(CC(O)c2c(sc3cncn23)C2CC2)C1
CC1CCC(C1)C(O)c1c(sc2cncn12)C1CC1
CC1CCCCC1CC(O)c1c(sc2cncn12)C1CC1
OC(c1cccs1)c1c(Br)sc2cncn12
OC(CC1CCCCC1)c1c(Br)sc2cncn12
CC1(C)CCC(CC(O)c2c(sc3cncn23)C2CC2)C1
CC1(C)CCC(C[C@@H](O)c2c(sc3cncn23)C2CC2)C1 |r|
OC(CC1CCC(C1)c1ccccc1)c1c(sc2cncn12)C1CC1
CC1(C)CC(C1)C(O)c1c(sc2cncn12)C1CC1
CC1(C)CC(C1)[C@H](O)c1c(sc2cncn12)C1CC1 |r|
OC(CC1CCC(CC1)c1ccccc1)c1c(sc2cncn12)C1CC1 |(-1.98,-4.28,;-.48,-3.96,;.55,-5.1,;.08,-6.57,;1.11,-7.71,;.63,-9.17,;-.87,-9.49,;-1.9,-8.35,;-1.43,-6.89,;-1.35,-10.96,;-.32,-12.1,;-.79,-13.57,;-2.3,-13.89,;-3.33,-12.74,;-2.86,-11.28,;,-2.49,;-.91,-1.25,;;1.46,-.48,;2.93,,;3.83,-1.25,;2.93,-2.49,;1.46,-2.02,;-2.45,-1.25,;-3.78,-2.02,;-3.78,-.48,)|
OC(CC1CC2CC1C=C2)c1c(sc2cncn12)C1CC1 |c:9|
CC1(CC(O)c2c(sc3cncn23)C2CC2)CCC1
OC(CC1CCC1)c1c(sc2cncn12)C1CC1
OC(CC1CC2CCC1O2)c1c(sc2cncn12)C1CC1
OC(CC1CCC(CC1)C(F)(F)F)c1c(sc2cncn12)C1CC1 |(-1.98,-4.28,;-.48,-3.96,;.55,-5.1,;.08,-6.57,;1.11,-7.71,;.63,-9.17,;-.87,-9.49,;-1.9,-8.35,;-1.43,-6.89,;-1.35,-10.96,;-1.82,-12.42,;-2.81,-10.48,;.12,-11.44,;,-2.49,;-.91,-1.25,;;1.46,-.48,;2.93,,;3.83,-1.25,;2.93,-2.49,;1.46,-2.02,;-2.45,-1.25,;-3.78,-2.02,;-3.78,-.48,)|
OC(C1CCC1)c1c(sc2cncn12)C1CC1
CC1CCC(CC1)C(O)c1c(sc2cncn12)C1CC1 |(-6.5,-5.24,;-4.99,-4.92,;-3.96,-6.06,;-2.46,-5.74,;-1.98,-4.28,;-3.01,-3.13,;-4.52,-3.45,;-.48,-3.96,;.55,-5.1,;,-2.49,;-.91,-1.25,;;1.46,-.48,;2.93,,;3.83,-1.25,;2.93,-2.49,;1.46,-2.02,;-2.45,-1.25,;-3.78,-2.02,;-3.78,-.48,)|
CCC1CCC(CC1)C(O)c1c(sc2cncn12)C1CC1 |(-6.98,-6.7,;-6.5,-5.24,;-4.99,-4.92,;-3.96,-6.06,;-2.46,-5.74,;-1.98,-4.28,;-3.01,-3.13,;-4.52,-3.45,;-.48,-3.96,;.55,-5.1,;,-2.49,;-.91,-1.25,;;1.46,-.48,;2.93,,;3.83,-1.25,;2.93,-2.49,;1.46,-2.02,;-2.45,-1.25,;-3.78,-2.02,;-3.78,-.48,)|
OC(C1CCCC1)c1c(sc2cncn12)C1CC1
CC1(C)CCC(C1)C(O)c1c(sc2cncn12)C1CC1
CC1CCCC1C(O)c1c(sc2cncn12)C1CC1
CC1CCC(CC(O)c2c(sc3cncn23)C2CC2)CC1 |(-1.35,-10.96,;-.87,-9.49,;.63,-9.17,;1.11,-7.71,;.08,-6.57,;.55,-5.1,;-.48,-3.96,;-1.98,-4.28,;,-2.49,;-.91,-1.25,;;1.46,-.48,;2.93,,;3.83,-1.25,;2.93,-2.49,;1.46,-2.02,;-2.45,-1.25,;-3.78,-2.02,;-3.78,-.48,;-1.43,-6.89,;-1.9,-8.35,)|
OC(c1c(sc2cncn12)C1CC1)c1ccccc1
Cc1ccc(cc1)C(O)c1c(sc2cncn12)C1CC1
Cc1cccc(c1)C(O)c1c(sc2cncn12)C1CC1
CCc1ccc(cc1)C(O)c1c(sc2cncn12)C1CC1
CCc1cccc(c1)C(O)c1c(sc2cncn12)C1CC1
COc1ccc(cc1)C(O)c1c(sc2cncn12)C1CC1
COc1cccc(c1)C(O)c1c(sc2cncn12)C1CC1
Cc1sc2cncn2c1C(O)c1cccs1
CNc1ccc(cc1)C(O)c1c(C)sc2cncn12
OC(Cc1ccccc1)c1c(sc2cncn12)C1CC1
OC(Cc1c(Cl)cccc1Cl)c1c(sc2cncn12)C1CC1
Cc1ccccc1CC(O)c1c(sc2cncn12)C1CC1
COc1cccc(CC(O)c2c(C)sc3cncn23)c1
OC(C1CCCCC1)c1c(sc2cncn12)C(F)(F)F
OC(CC1CCCCC1)c1c(sc2cncn12)C(F)(F)F
CC(CC(O)c1c(sc2cncn12)C1CC1)C1CCCCC1
CC1(C)CC[C@@H](C1)[C@H](O)c1c(sc2cncn12)C1CC1
CC1(C)CC[C@@H](C1)[C@@H](O)c1c(sc2cncn12)C1CC1
CC1(CCCC1)[C@H](O)c1c(sc2cncn12)C1CC1
O[C@H](c1c(sc2cncn12)C1CC1)c1ccccc1
O[C@@H](C1CCCCC1)c1c(sc2cncn12)C(F)(F)F
CCC(C(O)c1c(sc2cncn12)C1CC1)C1CCCCC1
OC(Cc1cccc2ccccc12)c1c(sc2cncn12)C1CC1
OC(C1CCCCC1)c1c(C=C)sc2cncn12
O[C@@H](C1CCCCC1)c1c(C=C)sc2cncn12 |r|
CC1(C)CCCC(C1)C(O)c1c(sc2cncn12)C1CC1
OC(C1CCC2(CCCC2)CC1)c1c(sc2cncn12)C1CC1
OC(CC1CCC(F)(F)CC1)c1c(sc2cncn12)C1CC1
CC(C)C1CCC(CC1)C(O)c1c(sc2cncn12)C1CC1 |(-6.98,-6.7,;-6.5,-5.24,;-7.53,-4.09,;-4.99,-4.92,;-3.96,-6.06,;-2.46,-5.74,;-1.98,-4.28,;-3.01,-3.13,;-4.52,-3.45,;-.48,-3.96,;.55,-5.1,;,-2.49,;-.91,-1.25,;;1.46,-.48,;2.93,,;3.83,-1.25,;2.93,-2.49,;1.46,-2.02,;-2.45,-1.25,;-3.78,-2.02,;-3.78,-.48,)|
OC(C1CCC(CC1)c1ccccc1)c1c(sc2cncn12)C1CC1 |(.55,-5.1,;-.48,-3.96,;-1.98,-4.28,;-2.46,-5.74,;-3.96,-6.06,;-4.99,-4.92,;-4.52,-3.45,;-3.01,-3.13,;-6.5,-5.24,;-6.98,-6.7,;-8.48,-7.02,;-9.51,-5.88,;-9.04,-4.41,;-7.53,-4.09,;,-2.49,;-.91,-1.25,;;1.46,-.48,;2.93,,;3.83,-1.25,;2.93,-2.49,;1.46,-2.02,;-2.45,-1.25,;-3.78,-2.02,;-3.78,-.48,)|
O[C@H](C1CCC(CC1)c1ccccc1)c1c(sc2cncn12)C1CC1 |r,wD:1.0,(.55,-5.1,;-.48,-3.96,;-1.98,-4.28,;-2.46,-5.74,;-3.96,-6.06,;-4.99,-4.92,;-4.52,-3.45,;-3.01,-3.13,;-6.5,-5.24,;-6.98,-6.7,;-8.48,-7.02,;-9.51,-5.88,;-9.04,-4.41,;-7.53,-4.09,;,-2.49,;-.91,-1.25,;;1.46,-.48,;2.93,,;3.83,-1.25,;2.93,-2.49,;1.46,-2.02,;-2.45,-1.25,;-3.78,-2.02,;-3.78,-.48,)|
CC(C)(C)C1CCC(CC(O)c2c(sc3cncn23)C2CC2)CC1 |(-1.82,-12.42,;-1.35,-10.96,;.12,-11.44,;-2.81,-10.48,;-.87,-9.49,;-1.9,-8.35,;-1.43,-6.89,;.08,-6.57,;.55,-5.1,;-.48,-3.96,;-1.98,-4.28,;,-2.49,;-.91,-1.25,;;1.46,-.48,;2.93,,;3.83,-1.25,;2.93,-2.49,;1.46,-2.02,;-2.45,-1.25,;-3.78,-2.02,;-3.78,-.48,;1.11,-7.71,;.63,-9.17,)|
OC(CC1CCCCC1c1ccccc1)c1c(sc2cncn12)C1CC1
CC1(C)CCCCC1CC(O)c1c(sc2cncn12)C1CC1
OC(C1CCC(Cc2ccccc2)C1)c1c(sc2cncn12)C1CC1
CC(C)CC1CCC(C1)C(O)c1c(sc2cncn12)C1CC1
COC1CCCC(C1)C(O)c1c(sc2cncn12)C1CC1
OC(C1CCc2ccccc2C1)c1c(sc2cncn12)C1CC1
OC(C1CCC(CC1)C(F)(F)F)c1c(sc2cncn12)C1CC1 |(.55,-5.1,;-.48,-3.96,;-1.98,-4.28,;-2.46,-5.74,;-3.96,-6.06,;-4.99,-4.92,;-4.52,-3.45,;-3.01,-3.13,;-6.5,-5.24,;-8.01,-5.56,;-6.82,-3.73,;-6.18,-6.74,;,-2.49,;-.91,-1.25,;;1.46,-.48,;2.93,,;3.83,-1.25,;2.93,-2.49,;1.46,-2.02,;-2.45,-1.25,;-3.78,-2.02,;-3.78,-.48,)|
CC(C(O)c1c(sc2cncn12)C1CC1)C1CCCCC1
OC(C1CCCC1c1ccccc1)c1c(sc2cncn12)C1CC1
CC1(C)CCCC1C(O)c1c(sc2cncn12)C1CC1
CC(C)C1CCC(CC(O)c2c(sc3cncn23)C2CC2)CC1 |(-.32,-12.1,;-1.35,-10.96,;-2.86,-11.28,;-.87,-9.49,;.63,-9.17,;1.11,-7.71,;.08,-6.57,;.55,-5.1,;-.48,-3.96,;-1.98,-4.28,;,-2.49,;-.91,-1.25,;;1.46,-.48,;2.93,,;3.83,-1.25,;2.93,-2.49,;1.46,-2.02,;-2.45,-1.25,;-3.78,-2.02,;-3.78,-.48,;-1.43,-6.89,;-1.9,-8.35,)|
CC(C)(C)C1CCC(CC1)C(O)c1c(sc2cncn12)C1CC1 |(4.68,-9.68,;3.65,-8.53,;4.79,-7.5,;2.5,-9.56,;2.62,-7.39,;1.11,-7.71,;.08,-6.57,;.55,-5.1,;2.06,-4.78,;3.09,-5.93,;-.48,-3.96,;-1.98,-4.28,;,-2.49,;-.91,-1.25,;;1.46,-.48,;2.93,,;3.83,-1.25,;2.93,-2.49,;1.46,-2.02,;-2.45,-1.25,;-3.78,-2.02,;-3.78,-.48,)|
OC(CC1CCC(CC1)C1CCC1)c1c(sc2cncn12)C1CC1 |(-1.98,-4.28,;-.48,-3.96,;.55,-5.1,;.08,-6.57,;-1.43,-6.89,;-1.9,-8.35,;-.87,-9.49,;.63,-9.17,;1.11,-7.71,;-1.35,-10.96,;-.65,-12.33,;-2.02,-13.03,;-2.72,-11.66,;,-2.49,;-.91,-1.25,;;1.46,-.48,;2.93,,;3.83,-1.25,;2.93,-2.49,;1.46,-2.02,;-2.45,-1.25,;-3.78,-2.02,;-3.78,-.48,)|
CC1(CCC(C1)C(O)c1c(sc2cncn12)C1CC1)c1ccccc1
OC(CC1CCCC2CCCCC12)c1c(sc2cncn12)C1CC1
OC(C1CCC2CCCCC2C1)c1c(sc2cncn12)C1CC1
OC(C1CCCC1Cc1ccccc1)c1c(sc2cncn12)C1CC1
OC(C1CCCCC1)c1c(sc2cncn12)-c1ccccc1
O[C@@H](C1CCCCC1)c1c(sc2cncn12)-c1ccccc1 |r|
OC(CC1CCCCC1)c1c(sc2cncn12)-c1ccccc1
OC(C1CCCCC1)c1c(sc2cncn12)-c1ccsc1
OC(CC1CCCCC1)c1c(sc2cncn12)-c1ccsc1
CCc1sc2cncn2c1C(O)C1CCCCC1
OC(CC1CCCCC1)c1c(C=C)sc2cncn12
CC(C)Cc1sc2cncn2c1C(O)C1CCCCC1
CC(C)Cc1sc2cncn2c1C(O)CC1CCCCC1
CCc1sc2cncn2c1C(O)CC1CCCCC1
CCc1sc2cncn2c1[C@@H](O)CC1CCCCC1 |r|
CCc1sc2cncn2c1[C@H](O)CC1CCCCC1 |r|
OC(CC1CCC2CCCCC2C1)c1c(sc2cncn12)C1CC1
OC(CC1CCCC(C1)C(F)(F)F)c1c(sc2cncn12)C1CC1
OC(C1CCC(CC1)C1CCC1)c1c(sc2cncn12)C1CC1 |(-1.98,-4.28,;-.48,-3.96,;.55,-5.1,;.08,-6.57,;1.11,-7.71,;2.62,-7.39,;3.09,-5.93,;2.06,-4.78,;3.65,-8.53,;5.18,-8.61,;5.1,-10.15,;3.57,-10.07,;,-2.49,;-.91,-1.25,;;1.46,-.48,;2.93,,;3.83,-1.25,;2.93,-2.49,;1.46,-2.02,;-2.45,-1.25,;-3.78,-2.02,;-3.78,-.48,)|
OC(C1CCCC(C1)C(F)(F)F)c1c(sc2cncn12)C1CC1
CC1(CCCCC1)C(O)c1c(sc2cncn12)C1CC1
CC1(C)CCCC(CC(O)c2c(sc3cncn23)C2CC2)C1
Cc1sc2cncn2c1C(O)CC1CCC(C1)c1ccccc1
CC1(C)CCC(C1)C(O)c1c(sc2cncn12)C(F)(F)F
Cc1sc2cncn2c1C(O)C1CC(C)(C)C1
CC1(C)CC(C1)C(O)c1c(sc2cncn12)C(F)(F)F
OC(CC1CCCC1)c1c(sc2cncn12)C(F)(F)F
OC(CC1CCC(C1)c1ccccc1)c1c(sc2cncn12)C(F)(F)F
Cc1sc2cncn2c1C(O)C1CCCC1
COC1CCCC(CC(O)c2c(sc3cncn23)C2CC2)C1
CC1CCC(CC1)C(O)c1c(sc2cncn12)C(F)(F)F |(3.65,-8.53,;2.62,-7.39,;1.11,-7.71,;.08,-6.57,;.55,-5.1,;2.06,-4.78,;3.09,-5.93,;-.48,-3.96,;-1.98,-4.28,;,-2.49,;-.91,-1.25,;;1.46,-.48,;2.93,,;3.83,-1.25,;2.93,-2.49,;1.46,-2.02,;-2.45,-1.25,;-3.99,-1.25,;-2.45,.29,;-2.45,-2.79,)|
CC1CCC(C1)C(O)c1c(sc2cncn12)C(F)(F)F
CC1CCCCC1CC(O)c1c(sc2cncn12)C(F)(F)F
CC1(C)CCC(CC(O)c2c(sc3cncn23)C(F)(F)F)CC1
CC1CCCC1C(O)c1c(sc2cncn12)C(F)(F)F
CC1CC(C)(C)CC1C(O)c1c(sc2cncn12)C1CC1
CC1(C)CCC(CC(O)c2c(sc3cncn23)C(F)(F)F)C1
CC1CCCC(CC(O)c2c(sc3cncn23)C(F)(F)F)C1
CCC1CCCC1C(O)c1c(sc2cncn12)C1CC1
OC(C1CCCCC1)c1c(sc2cncn12)-c1cccnc1
Cn1cc(cn1)-c1sc2cncn2c1C(O)C1CCCCC1
Cc1ccc(cc1)-c1sc2cncn2c1C(O)C1CCCCC1
COc1ccc(cc1)-c1sc2cncn2c1C(O)C1CCCCC1
Cc1cscc1-c1sc2cncn2c1C(O)C1CCCCC1
CCCc1sc2cncn2c1C(O)CC1CCCCC1
CCCc1sc2cncn2c1C(O)C1CCCCC1
COC1CCC(CC(O)c2c(sc3cncn23)C2CC2)CC1 |(-.32,-12.1,;-1.35,-10.96,;-.87,-9.49,;.63,-9.17,;1.11,-7.71,;.08,-6.57,;.55,-5.1,;-.48,-3.96,;-1.98,-4.28,;,-2.49,;-.91,-1.25,;;1.46,-.48,;2.93,,;3.83,-1.25,;2.93,-2.49,;1.46,-2.02,;-2.45,-1.25,;-3.78,-2.02,;-3.78,-.48,;-1.43,-6.89,;-1.9,-8.35,)|
OC(C1CCCC1)c1c(sc2cncn12)C(F)(F)F
OC(C1CC2CCCC2C1)c1c(sc2cncn12)C1CC1
OC(CC1CCC(CC1)C1CCCC1)c1c(sc2cncn12)C1CC1 |(-1.98,-4.28,;-.48,-3.96,;.55,-5.1,;.08,-6.57,;-1.43,-6.89,;-1.9,-8.35,;-.87,-9.49,;.63,-9.17,;1.11,-7.71,;-1.35,-10.96,;-.44,-12.21,;-1.35,-13.45,;-2.81,-12.98,;-2.81,-11.44,;,-2.49,;-.91,-1.25,;;1.46,-.48,;2.93,,;3.83,-1.25,;2.93,-2.49,;1.46,-2.02,;-2.45,-1.25,;-3.78,-2.02,;-3.78,-.48,)|
OC(CC1CCCC1c1ccccc1)c1c(sc2cncn12)C1CC1
CC(C)C1(C)CCC(C1)C(O)c1c(sc2cncn12)C1CC1
CC1(CCCC1)C(O)c1c(sc2cncn12)C(F)(F)F
OC(CC1CCC(CC1)C(F)F)c1c(sc2cncn12)C1CC1 |(-1.98,-4.28,;-.48,-3.96,;.55,-5.1,;.08,-6.57,;1.11,-7.71,;.63,-9.17,;-.87,-9.49,;-1.9,-8.35,;-1.43,-6.89,;-1.35,-10.96,;-.32,-12.1,;-2.86,-11.28,;,-2.49,;-.91,-1.25,;;1.46,-.48,;2.93,,;3.83,-1.25,;2.93,-2.49,;1.46,-2.02,;-2.45,-1.25,;-3.78,-2.02,;-3.78,-.48,)|
CC1(C)CCC(C)(C1)C(O)c1c(sc2cncn12)C1CC1
Cc1sc2cncn2c1C(O)C1(C)CCCC1
Cc1sc2cncn2c1[C@@H](O)C1(C)CCCC1 |r|
Cc1sc2cncn2c1C(O)C1CCC(C)(C)C1
CCC1CCC(CC(O)c2c(sc3cncn23)C2CC2)CC1 |(-.32,-12.1,;-1.35,-10.96,;-.87,-9.49,;.63,-9.17,;1.11,-7.71,;.08,-6.57,;.55,-5.1,;-.48,-3.96,;-1.98,-4.28,;,-2.49,;-.91,-1.25,;;1.46,-.48,;2.93,,;3.83,-1.25,;2.93,-2.49,;1.46,-2.02,;-2.45,-1.25,;-3.78,-2.02,;-3.78,-.48,;-1.43,-6.89,;-1.9,-8.35,)|
OC(c1c(sc2cncn12)C1CC1)c1cccc(c1)C(F)(F)F
OC(c1c(sc2cncn12)C1CC1)c1ccc(F)cc1
OC(c1c(sc2cncn12)C1CC1)c1cccc(F)c1
OC(c1c(sc2cncn12)C1CC1)c1ccc(Cl)cc1
COc1ccccc1C(O)c1c(sc2cncn12)C1CC1
Cc1ccccc1C(O)c1c(sc2cncn12)C1CC1
OC(c1c(sc2cncn12)C1CC1)c1cccc(Cl)c1
CCCC1CCC(CC(O)c2c(sc3cncn23)C2CC2)CC1 |(-3.33,-12.74,;-2.86,-11.28,;-1.35,-10.96,;-.87,-9.49,;.63,-9.17,;1.11,-7.71,;.08,-6.57,;.55,-5.1,;-.48,-3.96,;-1.98,-4.28,;,-2.49,;-.91,-1.25,;;1.46,-.48,;2.93,,;3.83,-1.25,;2.93,-2.49,;1.46,-2.02,;-2.45,-1.25,;-3.78,-2.02,;-3.78,-.48,;-1.43,-6.89,;-1.9,-8.35,)|
OC(C1CCC(O)CC1)c1c(sc2cncn12)C1CC1 |(.55,-5.1,;-.48,-3.96,;-1.98,-4.28,;-2.46,-5.74,;-3.96,-6.06,;-4.99,-4.92,;-6.5,-5.24,;-4.52,-3.45,;-3.01,-3.13,;,-2.49,;-.91,-1.25,;;1.46,-.48,;2.93,,;3.83,-1.25,;2.93,-2.49,;1.46,-2.02,;-2.45,-1.25,;-3.78,-2.02,;-3.78,-.48,)|
OC(CC1CCC(O)CC1)c1c(sc2cncn12)C1CC1 |(-1.98,-4.28,;-.48,-3.96,;.55,-5.1,;.08,-6.57,;1.11,-7.71,;.63,-9.17,;-.87,-9.49,;-1.35,-10.96,;-1.9,-8.35,;-1.43,-6.89,;,-2.49,;-.91,-1.25,;;1.46,-.48,;2.93,,;3.83,-1.25,;2.93,-2.49,;1.46,-2.02,;-2.45,-1.25,;-3.78,-2.02,;-3.78,-.48,)|
Cc1cc(cs1)-c1sc2cncn2c1C(O)C1CCCCC1
OC(C1CCCCC1)c1c(Cc2ccccc2)sc2cncn12
OC(CC1CCCCC1)c1c(sc2cncn12)C1CC(F)(F)C1
OC(C1CCCCC1)c1c(sc2cncn12)C1CC(F)(F)C1
COCc1sc2cncn2c1C(O)C1CCCCC1
Cc1sc2cncn2c1C(O)C#Cc1ccccc1
OC(c1c(sc2cncn12)C1CC1)c1ccc(cc1)C(F)(F)F
CCNC1CCC(CC(O)c2c(sc3cncn23)C2CC2)CC1 |(-3.33,-12.74,;-2.86,-11.28,;-1.35,-10.96,;-.87,-9.49,;.63,-9.17,;1.11,-7.71,;.08,-6.57,;.55,-5.1,;-.48,-3.96,;-1.98,-4.28,;,-2.49,;-.91,-1.25,;;1.46,-.48,;2.93,,;3.83,-1.25,;2.93,-2.49,;1.46,-2.02,;-2.45,-1.25,;-3.78,-2.02,;-3.78,-.48,;-1.43,-6.89,;-1.9,-8.35,)|
CC1(C)CCC(CC1)C(O)c1c(sc2cncn12)C(F)(F)F
Cc1sc2cncn2c1C(O)c1ccccc1
OC(c1c(sc2cncn12)C1CC1)c1ccccc1F
OC(c1c(sc2cncn12)C1CC1)c1ccccc1Cl
OC(C1CCCCCC1)c1c(sc2cncn12)C1CC1
CC1(CCCCCC1)C(O)c1c(sc2cncn12)C1CC1
Cc1sc2cncn2c1C(O)[C@H]1C[C@@H]1c1ccccc1
Cc1sc2cncn2c1C(O)[C@@H]1C[C@@H]1c1ccccc1
Cc1sc2cncn2c1C(O)C1CCN(CC1)c1ccccc1
CC1(CC1)c1sc2cncn2c1C(O)C1CCCCC1
OC(c1cccs1)c1c(sc2cncn12)C1CC1
CCc1sc2cncn2c1C(O)C1(C)CCCC1
OC(c1ccsc1)c1c(sc2cncn12)C1CC1
Cc1sc2cncn2c1C(O)C1(C)CCCCC1
CCc1sc2cncn2c1C(O)C1(C)CCCCC1
CCc1sc2cncn2c1C(O)c1ccccc1
Cc1sc2cncn2c1C(O)CC1CCC(C)(C)CC1
CCc1sc2cncn2c1C(O)CC1CCC(C)(C)CC1
CCc1sc2cncn2c1C(O)CC1CCCC1
CCc1sc2cncn2c1C(O)C1CC(C)(C)C1
OC(C1CCCCC1)c1c(sc2cncn12)-c1cccc(F)c1
OC(C1CCCCC1)c1c(sc2cncn12)-c1ccccc1F
Cc1sc2cncn2c1C(O)CC1CCCC1
OC(C1CCCCC1)c1c(sc2cncn12)C1(F)CC1
CC[C@H](C)c1sc2cncn2c1C(O)C1CCCCC1
OC(C1CCCCC1)c1c(sc2cncn12)[C@@H]1C[C@@H]1F
OC(C1CCCCC1)c1c(sc2cncn12)[C@@H]1C[C@H]1F
CC(C)n1cc(cn1)C(O)c1c(sc2cncn12)C1CC1
OC(c1cnn(c1)C1CCCC1)c1c(sc2cncn12)C1CC1
OC(c1c(sc2cncn12)C1CC1)C12CC(C1)(CC2)c1ccccc1 |(2.62,-1.61,;1.59,-2.76,;.09,-2.44,;-1.06,-3.47,;-2.39,-2.7,;-2.07,-1.19,;-2.7,.22,;-1.55,1.25,;-.22,.48,;-.54,-1.03,;-.9,-5,;.01,-6.24,;-1.52,-6.41,;2.07,-4.22,;1.16,-5.47,;2.07,-6.71,;1.76,-5.47,;3.53,-6.24,;3.53,-4.7,;1.59,-8.18,;2.62,-9.32,;2.15,-10.79,;.64,-11.11,;-.39,-9.96,;.09,-8.5,)|
OC(c1c(sc2cncn12)C1CC1)C12CC(C1)(C2)c1ccccc1
Cn1cc(nn1)C(O)c1c(sc2cncn12)C1CC1
CCn1cc(nn1)C(O)c1c(sc2cncn12)C1CC1
CC(C)n1cc(nn1)C(O)c1c(sc2cncn12)C1CC1
OC(c1cn(nn1)C1CCCC1)c1c(sc2cncn12)C1CC1
OC(c1cn(nn1)C1CCC1)c1c(sc2cncn12)C1CC1
OC(c1cn(nn1)C1CCCCC1)c1c(sc2cncn12)C1CC1
CCc1sc2cncn2c1C(O)c1cn(nn1)C1CCCC1
Cc1sc2cncn2c1C(O)c1cn(nn1)C1CCCC1
OC(c1c[nH]nn1)c1c(sc2cncn12)C1CC1
Cc1ccc(cc1)-n1nnnc1C\C=N\Nc1ccc(Cl)cc1
O=C(CC1c2ccccc2-c2cncn12)C1CCCCC1
Cc1ccc(cc1)-c1csc2nnc(SCC(=O)Nc3ccc4OCOc4c3)n12
Fc1ccc2c(C=Cc3nnn[nH]3)c[nH]c2c1 |w:6.5|
Clc1cccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)c1
Cc1ccccc1Cn1nnc2c1C(=O)c1ccccc1C2=O
Fc1ccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)cc1
Cc1ccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)cc1
Brc1cccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)c1
Brc1ccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)cc1
Clc1ccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)cc1
Cc1cccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)c1
OC(=O)c1cccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)c1
OC(=O)c1ccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)cc1
CCN(CC)C(=O)c1cccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)c1
CCN(CC)C(=O)c1ccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)cc1
CC(=O)N1CCN(CC1)C(=O)c1cccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)c1
O=C(N1CCOCC1)c1cccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)c1
CN1CCN(CC1)C(=O)c1cccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)c1
CC(=O)N1CCN(CC1)C(=O)c1ccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)cc1
O=C(N1CCOCC1)c1ccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)cc1
CN1CCN(CC1)C(=O)c1ccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)cc1
COC1CCN(CC1)C(=O)c1ccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)cc1
CCN(CC)C(=O)Cc1ccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)cc1
Fc1ccc2c(\C=C\c3ccncc3)c[nH]c2c1
C(=C/c1cccnc1)\c1c[nH]c2ccccc12
C(=C/c1ccccn1)\c1c[nH]c2ccccc12
Fc1ccc2[nH]cc(\C=C\c3cccnc3)c2c1
Fc1ccc2[nH]cc(\C=C\c3ccncc3)c2c1
C(=C/c1ccncc1)\c1c[nH]c2ccccc12
NC1=C(C#N)C(c2cccc(Cl)c2)c2c(N1)[nH]c(=O)[nH]c2=O |c:1|
COc1ccc(cc1O)C1c2c(C)n[nH]c2Oc2[nH]nc(N)c12
Nc1n[nH]c2Oc3[nH]nc(N)c3C(c12)c1ccc(F)c(Cl)c1
Nc1nonc1C(NO)=Nc1ccc(F)c(Cl)c1 |w:9.10|
Cc1n[nH]c2Oc3[nH]c(=O)[nH]c(=O)c3C(c12)c1ccc(F)c(Cl)c1
Cc1n[nH]c2Oc3[nH]nc(N)c3C(c12)c1ccc(F)c(F)c1
Cc1n[nH]c2Oc3[nH]nc(C)c3C(c12)c1ccc(F)cc1
Clc1cccc(c1)-c1c(C#N)c(=O)[nH]c2[nH]c(=O)[nH]c(=O)c12
Cc1n[nH]c2Oc3[nH]nc(N)c3C(c12)c1ccc(F)c(Cl)c1
Nc1n[nH]c2Oc3[nH]nc(N)c3C(c12)c1ccc(F)c(F)c1
Cc1n[nH]c2Oc3[nH]nc(C)c3C(c12)c1ccc(F)c(F)c1
Cc1n[nH]c2Oc3[nH]nc(C)c3C(c12)c1ccc(F)c(Cl)c1
Cc1n[nH]c2Oc3[nH]c(=O)[nH]c(=O)c3C(c12)c1ccc(F)c(F)c1
C[C@H]1NS(=O)(=O)c2ccc(cc12)-c1c[nH]c2cc(F)ccc12 |r|
CC1N(CCS(N)(=O)=O)S(=O)(=O)c2ccc(cc12)-c1c[nH]c2cc(F)ccc12
OCC1NS(=O)(=O)c2ccc(cc12)-c1c[nH]c2cc(F)ccc12
CNC(=O)CCN1C(C)c2cc(ccc2S1(=O)=O)-c1c[nH]c2cc(F)ccc12
CC1N(CC(N)=O)S(=O)(=O)c2ccc(cc12)-c1c[nH]c2cc(F)ccc12
CC1N(CC2(C)COC(=O)N2)S(=O)(=O)c2ccc(cc12)-c1c[nH]c2cc(F)ccc12
Sc1nc(cs1)-c1ccccc1
c1[nH]nnc1-c1ccccc1
Nc1ccc(O)c2ncccc12
Oc1ccc(O)c2ccccc12
CCNc1ccc(O)c2ccccc12
CC(C)Nc1ccc(O)c2ccccc12
CC(C)Nc1cc(C2=CC(=NC(C)C)c3ccccc3C2=O)c(O)c2ccccc12 |w:10.10,t:7|
CCC(CC)Nc1cc(C2=CC(=NC(CC)CC)c3ccccc3C2=O)c(O)c2ccccc12 |w:12.12,t:9|
CC(C)N=C1C=C(C)C(=O)c2ccccc12 |w:3.2,t:5|
Cn1cc(c2c1cccc2)C[C@@H](C(=O)O)N
SC1Nc2ccccc2S1
COc1cccc2c(\C=C\c3cccnc3)c[nH]c12
Fc1ccc2c(\C=C\c3ccccn3)c[nH]c2c1
C\C=C\c1c[nH]c2ccccc12
Fc1ccc2c(\C=C\c3ccccc3)c[nH]c2c1
Fc1ccc2c(\C=C\c3ccc4ccccc4c3)c[nH]c2c1
Fc1cccc(\C=C\c2c[nH]c3cc(F)ccc23)c1
Fc1ccc2c(\C=C\c3cccc(Cl)c3)c[nH]c2c1
Fc1ccc2c(\C=C\c3cccc(Br)c3)c[nH]c2c1
COc1cccc(\C=C\c2c[nH]c3cc(F)ccc23)c1
Fc1ccc2c(\C=C\c3cccc(c3)C#N)c[nH]c2c1
[O-][N+](=O)c1cccc(\C=C\c2c[nH]c3cc(F)ccc23)c1
N#C\C=C/c1c[nH]c2ccccc12
Fc1ccc2c(\C=C\C#N)c[nH]c2c1
C(=Cc1nnn[nH]1)c1c[nH]c2ccccc12 |w:0.7|
COC(=O)\C=C\c1c[nH]c2cc(F)ccc12
c1ccc2c(c1)c(c[nH]2)/C=C/C(=O)O
OC(=O)\C=C\c1c[nH]c2cc(F)ccc12
OC\C=C\c1c[nH]c2cc(F)ccc12
Fc1ccc2c(\C=C(/C#N)c3ccccc3)c[nH]c2c1
CCOC(=O)C(=C\c1c[nH]c2cc(F)ccc12)\C#N
OC(=O)C(=C\c1c[nH]c2cc(F)ccc12)\C#N
OC(=O)C(=Cc1c[nH]c2cc(F)ccc12)C(O)=O |(49.93,4.51,;48.42,4.19,;47.39,5.33,;47.95,2.72,;46.44,2.4,;45.97,.94,;46.88,-.32,;45.97,-1.57,;44.49,-1.09,;43.16,-1.86,;41.82,-1.09,;40.49,-1.86,;41.83,.45,;43.15,1.22,;44.49,.46,;48.98,1.58,;50.48,1.9,;48.5,.11,)|
C(Cc1cccnc1)c1c[nH]c2ccccc12
c1[nH]c2ccccc2c1C#Cc1cccnc1
c1ccc2c(c1)c(c[nH]2)C#N
c1ccc2c(c1)c(c[nH]2)CC#N
N#CCCc1c[nH]c2ccccc12
N#CSCCc1c[nH]c2ccccc12
c1[nH]c2ccccc2c1-c1nnn[nH]1
C(c1c[nH]c2ccccc12)c1nnn[nH]1
C(Cc1nnn[nH]1)c1c[nH]c2ccccc12
C(Cc1c[nH]c2ccccc12)Sc1ccc[nH]1
c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
C(=C/c1ccc2[nH]ccc2c1)\c1cccnc1
C(=C/c1cccnc1)\c1c[nH]c2c1ccc1ccccc21
C(=Cc1cccnc1)c1c[nH]c2ccncc12 |w:1.1|
C(=Cc1cccnc1)c1c[nH]c2ncccc12 |w:1.1|
C(=C/c1cccnc1)\c1n[nH]c2ccccc12
C(=Cc1cccnc1)c1cnc[nH]1 |w:1.1|
Fc1ccc(cc1)-c1n[nH]cc1C=Cc1cccnc1 |w:13.15|
C(=C/c1ccc2ccccc2c1)\c1cccnc1
Cn1cc(\C=C\c2cccnc2)c2ccc(F)cc12
Cc1[nH]c2ccccc2c1\C=C\c1cccnc1
C(=C/c1cccnc1)\c1c([nH]c2ccccc12)-c1ccccc1
Fc1cccc2[nH]cc(\C=C\c3cccnc3)c12
Clc1cccc2[nH]cc(\C=C\c3cccnc3)c12
Brc1cccc2[nH]cc(\C=C\c3cccnc3)c12
N#Cc1cccc2[nH]cc(\C=C\c3cccnc3)c12
COC(=O)c1cccc2[nH]cc(\C=C\c3cccnc3)c12
Clc1ccc2[nH]cc(\C=C\c3cccnc3)c2c1
Brc1ccc2[nH]cc(\C=C\c3cccnc3)c2c1
Cc1ccc2[nH]cc(\C=C\c3cccnc3)c2c1
COc1ccc2[nH]cc(\C=C\c3cccnc3)c2c1
N#Cc1ccc2[nH]cc(\C=C\c3cccnc3)c2c1
[O-][N+](=O)c1ccc2[nH]cc(\C=C\c3cccnc3)c2c1
COC(=O)c1ccc2[nH]cc(\C=C\c3cccnc3)c2c1
OC(=O)c1ccc2[nH]cc(\C=C\c3cccnc3)c2c1
Clc1ccc2c(\C=C\c3cccnc3)c[nH]c2c1
Brc1ccc2c(\C=C\c3cccnc3)c[nH]c2c1
Cc1ccc2c(\C=C\c3cccnc3)c[nH]c2c1
COc1ccc2c(\C=C\c3cccnc3)c[nH]c2c1
Oc1ccc2c(\C=C\c3cccnc3)c[nH]c2c1
COC(=O)c1ccc2c(\C=C\c3cccnc3)c[nH]c2c1
Clc1cccc2c(\C=C\c3cccnc3)c[nH]c12
Brc1cccc2c(\C=C\c3cccnc3)c[nH]c12
Cc1cccc2c(\C=C\c3cccnc3)c[nH]c12
C(Cc1c[nH]c2ccccc12)Cc1cccnc1
[O-][N+](=O)c1cccc2[nH]cc(\C=C\c3cccnc3)c12
Fc1cccc2c(\C=C\c3cccnc3)c[nH]c12
N#C\C=C\c1c[nH]c2ccccc12
Fc1ccc(cc1)-c1c[nH]nn1
Nc1ccccc1-c1c[nH]nn1
FC(F)(F)c1ccccc1-c1c[nH]nn1
[O-][N+](=O)c1cccc(c1)-c1c[nH]nn1
Cc1cccc(c1)-c1c[nH]nn1
Fc1ccccc1-c1c[nH]nn1
COc1ccccc1-c1c[nH]nn1
Fc1cccc(c1)-c1c[nH]nn1
Clc1ccccc1-c1c[nH]nn1
Oc1ccccc1-c1c[nH]nn1
Cc1ccccc1-c1c[nH]nn1
CCc1ccccc1-c1c[nH]nn1
Oc1cccc(c1)-c1c[nH]nn1
FC(F)(F)c1cccc(c1)-c1c[nH]nn1
Fc1cc(ccn1)-c1c[nH]nn1
Nc1cccc(c1)-c1c[nH]nn1
Clc1cccc(c1)-c1c[nH]nn1
Brc1cc(ccn1)-c1c[nH]nn1
Oc1ccc(Cl)cc1-c1c[nH]nn1
Clc1ccc(Cl)c(c1)-c1c[nH]nn1
Brc1cccc(c1)-c1c[nH]nn1
Cc1ccc(Cl)cc1-c1c[nH]nn1
FC(F)(F)c1cc(ccn1)-c1c[nH]nn1
Brc1ccccc1-c1c[nH]nn1
Clc1cc(ccn1)-c1c[nH]nn1
Clc1cccc(-c2c[nH]nn2)c1Cl
CCc1cccc(c1)-c1c[nH]nn1
N#Cc1cccc(c1)-c1c[nH]nn1
O[C@H](C[C@H]1c2c(cccc2F)-c2cncn12)[C@H]1CC[C@H](O)CC1 |r,wU:19.22,wD:3.2,1.0,16.19,(-.99,-3.03,;-.22,-1.7,;-.99,-.37,;-2.53,-.37,;-3.37,.92,;-4.85,.53,;-5.94,1.61,;-5.54,3.1,;-4.06,3.5,;-2.97,2.41,;-1.48,2.81,;-4.93,-1.01,;-5.9,-2.21,;-5.06,-3.5,;-3.58,-3.1,;-3.5,-1.56,;1.32,-1.7,;2.09,-3.03,;3.63,-3.03,;4.4,-1.7,;5.94,-1.7,;3.63,-.37,;2.09,-.37,)|
Oc1ccc(Cl)cc1-c1cncn1Cc1cc2cc(F)ccc2[nH]1
Oc1ccc(F)cc1-c1cncn1Cc1cc2cc(F)ccc2[nH]1
CNC(=O)c1oncc1-c1ccccc1
Nc1oncc1-c1ccccn1
Nc1cnnn1-c1ccccc1
Nc1oncc1-c1cccnc1
Nc1nncn1-c1ccccc1
Nc1[nH]ncc1-c1ccccc1
Nc1cnoc1-c1ccccc1
OCc1oncc1-c1ccccc1
Cc1cnn(c1)-c1cnoc1N
Nc1oncc1C1CCCC1
Nc1oncc1-c1cccs1
Nc1oncc1-n1cc(F)cn1
Nc1sncc1-c1ccccc1
c1nocc1-c1ccccc1
Nc1oncc1-c1ccc(Cl)cc1
Nc1oncc1-n1cccn1
Cn1ncc(c1N)-c1ccccc1
Nc1oncc1-c1cccc(Cl)c1
CNc1oncc1-c1ccccc1
Nc1oncc1-c1ccsc1
Nc1oncc1-c1ccccc1
Nc1oncc1-c1ccc(F)cc1
NC(=O)c1oncc1-c1ccccc1
Cc1noc(N)c1-c1ccccc1
COc1cccc(c1)-c1cnoc1N
Nc1oncc1C1CCCCC1
Cc1ccn(n1)-c1cnoc1N
Nc1cnsc1-c1ccccc1
Nc1snnc1-c1ccccc1
Nc1nnsc1-c1ccccc1
O=C(Nc1ccccc1)c1c2c(C(=O)c3cccnc3C2=O)n2ccccc12
CN(C)CCNC(=O)c1c2c(C(=O)c3ncccc3C2=O)n2ccccc12
[O-]C(=O)c1cccc(NC(=O)c2c3c(C(=O)c4cccnc4C3=O)n3ccccc23)c1
CN(C)CCNC(=O)c1c2c(C(=O)c3cccnc3C2=O)n2ccccc12
Cc1ccccc1NC(=O)c1c2c(C(=O)c3cccnc3C2=O)n2ccccc12
Cc1ccccc1NC(=O)c1c2c(C(=O)c3ncccc3C2=O)n2ccccc12
O=C(Nc1ccccc1)c1c2c(C(=O)c3ncccc3C2=O)n2ccccc12
[O-]C(=O)c1cccc(NC(=O)c2c3c(C(=O)c4ncccc4C3=O)n3ccccc23)c1
NC(=S)NNC(=O)c1c2c(C(=O)c3ncccc3C2=O)n2ccccc12
Cc1ccccc1Cn1c(nc2c1C(=O)c1ccccc1C2=O)-c1ccncc1
O=C1c2nc(sc2C(=O)c2cccnc12)-c1ccncc1
OC(=O)c1cccc(Cn2cnc3c2C(=O)c2ccccc2C3=O)c1
COC(=O)c1cccc(Cn2cnc3c2C(=O)c2ccccc2C3=O)c1
Clc1cccc(Cn2cnc3c2C(=O)c2ccccc2C3=O)c1
O=C1c2sc(nc2C(=O)c2ncccc12)-c1cscn1
O=C1c2nc(sc2C(=O)c2ncccc12)-c1ccncc1
O=C1c2nc(sc2C(=O)c2ccccc12)-c1ccncc1
O=C1c2nc(sc2C(=O)c2ncccc12)-c1cscn1
Cc1ccccc1Cn1cnc2c1C(=O)c1ccccc1C2=O
Clc1cccc(Cn2c(nc3c2C(=O)c2ccccc2C3=O)-c2ccncc2)c1
O=C1c2nc([nH]c2C(=O)c2ccccc12)-c1cscn1
NOC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
NOC(CCCC(=O)Nc1ccccc1)c1cccc(Cl)c1
NOC(c1ccc(F)cc1)c1ccc(F)cc1
NOC(c1ccccc1)c1cccc(c1)C(F)(F)F
c1cc(c(cc1N/C(=N\O)/c2c(non2)NCCNS(=O)(=O)N)Br)F
NOC(c1ccccc1)c1cc(Cl)cc(Cl)c1
NOC(c1ccccc1)c1ccc(Cl)c(Cl)c1
NOC(c1ccccc1)c1ccc(Cl)cc1
NOC(c1ccccc1)c1cccc(F)c1
NOC(CCc1cccc(Cl)c1)c1ccccc1
NOC(c1ccccc1)c1ccc(F)cc1F
NOC(c1ccccc1)c1cc(ccc1F)C(F)(F)F
NOC(CCc1ccccc1)c1ccccc1F
NOC(c1ccccc1)c1ccccc1Br
NOC(c1ccccc1)c1ccccc1Cl
NOC(C1CCCCC1)c1ccccc1
NOC(c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
NOC(c1ccccc1)c1cccc(Cl)c1Cl
NOC(c1ccccc1)c1ccccc1F
Cc1ccc(C(ON)c2ccc(Cl)cc2)c(O)c1
NOC(c1ccccc1)c1ccc(Cl)cc1Cl
COc1ccccc1C(ON)c1ccccc1
NOC(c1ccccc1)c1cccc(Br)c1
NOC(c1ccccc1)c1cccc(c1F)C(F)(F)F
NOC(c1ccsc1)c1ccccc1
NOC(c1ccccc1)c1ccc(O)cc1
NOC(c1ccccc1)c1cc(F)cc(F)c1
NS(=O)(=O)CC(=O)NCCSc1nonc1\C(Nc1cccc(Cl)c1)=N\O
NS(=O)(=O)NCC(=O)NCCSc1nonc1\C(Nc1ccc(F)c(c1)C(F)F)=N\O
[H][C@]1(CC[C@H]1O)[C@@]1([H])c2ccccc2-c2cncn12 |r|
[H][C@@]1(c2ccccc2-c2cncn12)[C@]1([H])CCn2nccc2[C@H]1O |r|
[H][C@@]1(c2ccccc2-c2cncn12)C(C)(C)[C@H](O)c1ncco1 |r|
[H][C@@]1(c2ccccc2-c2cncn12)[C@]1([H])CCc2ccc(cc2[C@H]1O)S(C)(=O)=O |r|
[H][C@@]1(c2ccccc2-c2cncn12)[C@]1([H])COCC[C@H]1O |r|
[H][C@@]1(c2ccccc2-c2cncn12)[C@]1([H])CCc2ccc(cc2[C@H]1O)C#N |r|
[H][C@@]1(c2ccccc2-c2cncn12)[C@]1([H])CCc2cc(ccc2[C@H]1O)S(C)(=O)=O |r|
[H][C@@]1(c2ccccc2-c2cncn12)[C@]1([H])CCc2cnccc2[C@H]1O |r|
[H][C@@]1(c2ccccc2-c2cncn12)[C@]1([H])CCN(C[C@H]1O)C(C)=O |r|
[H][C@@]1(c2ccccc2-c2cncn12)[C@]1([H])CCN(C)C[C@H]1O |r|
[H][C@]1(CCC[C@H]1O)[C@@]1([H])c2ccccc2-c2cncn12 |r|
C1CCC(CC1)[C@H]1c2ccccc2-c2cncn12 |r|
[H][C@]1([C@H](C)[C@H](O)C2CCCCC2)c2ccccc2-c2cncn12 |r|
O[C@@H](C[C@H]1c2ccccc2-c2cncn12)C1CCCCC1 |r|
[H][C@@]1(c2ccccc2-c2cncn12)[C@]1([H])CCc2c(cnn2C)[C@H]1O |r|
OCCn1c2ccccc2c2cncn12
OCCC1c2cncn2-c2ccccc12
OCCn1c2ccccc2n2cnnc12
OCCC1c2cnnn2-c2ccccc12
C[C@H](C1CCC(CC1)c2ccnc3c2cc(cc3)F)C(=O)Nc4ccc(cc4)Cl
[H][C@@]1(c2ccccc2-c2cncn12)[C@]1([H])CCc2ccc(cc2[C@H]1O)C(N)=O |r|
[H][C@@]1(c2ccccc2-c2cncn12)[C@]1([H])CCc2ccccc2[C@H]1O |r|
c1ccc2c(c1)-c3cncn3[C@H]2[C@@H]4CCOC[C@H]4O
[H][C@@]1(c2ccccc2-c2cncn12)[C@]1([H])CCc2nonc2[C@H]1O |r|
OCCC1c2ccccc2-c2cncn12
[H][C@@]1(c2ccccc2-c2cncn12)[C@]1([H])CCCC[C@H]1O |r|
[H][C@@]1(c2ccccc2-c2cncn12)[C@]1([H])CCn2cnnc2[C@H]1O |r|
OCCC1c2ccccc2-c2cnsc12
[H][C@@]1(c2ccccc2-c2cncn12)[C@]1([H])CCc2ccc(cc2[C@H]1O)P(C)(C)=O |r|
[H][C@@]1(c2ccccc2-c2cncn12)[C@]1([H])CCN(C[C@H]1O)S(C)(=O)=O |r|
[H][C@@]1(c2ccccc2-c2cncn12)[C@]1([H])CCc2ccncc2[C@H]1O |r|
Fc1ccc-2c(c1)C(=O)c1nc3ccc(CN4CCOCC4)cc3c(=O)n-21
CC(C)(C)OC(=O)N1CCN(Cc2ccc3nc4C(=O)c5cc(F)ccc5-n4c(=O)c3c2)CC1
O=C1c2ccccc2-n2c1nc1ccc(cc1c2=O)N1CCOCC1
Fc1ccc-2c(c1)C(=O)c1nc3ccc(CN4CCNCC4)cc3c(=O)n-21
CN(C)Cc1ccc2nc3C(=O)c4cc(F)ccc4-n3c(=O)c2c1
CN1CCN(CC1)c1ccc2nc3C(=O)c4cc(F)ccc4-n3c(=O)c2c1
Fc1ccc-2c(c1)C(=O)c1nc3ccc(cc3c(=O)n-21)N1CCNCC1
CN(C)c1ccc2nc3C(=O)c4cc(F)ccc4-n3c(=O)c2c1
CN1CCN(Cc2ccc3nc4C(=O)c5ccccc5-n4c(=O)c3c2)CC1
Fc1ccc-2c(c1)C(=O)c1nc3ccc(cc3c(=O)n-21)N1CCCCC1
CN1CCN(Cc2ccc3nc4C(=O)c5cc(F)ccc5-n4c(=O)c3c2)CC1
CN1CCN(CC1)c1ccc2nc3C(=O)c4ccccc4-n3c(=O)c2c1
O=C(NCc1cccc(Cn2cnc3ccccc23)c1)c1ccc(cc1)C#N
Brc1c[nH]c(c1)C(=O)NCc1cccc(Cn2cnc3ccccc23)c1
O=C(NCc1cccc(Cn2cnc3ccccc23)c1)c1cc2ccccc2[nH]1
Cn1ccc2ccc(cc12)N1CCC(CC1)C1c2c(cccc2F)-c2cncn12
Fc1cccc2-c3cncn3C(C3CCCCC3)c12
Fc1cccc2-c3cncn3C(C3CCNCC3)c12
Fc1cccc2-c3cncn3C(C3CCN(CC3)C(=O)c3ccccc3)c12
Fc1cccc2-c3cncn3C(c12)c1ccccc1
Fc1cccc2-c3cncn3C(C3CCN(CC3)c3nccs3)c12
Fc1cccc2-c3cncn3C(C3CCN(CC3)c3nc4ccccc4s3)c12
Fc1cccc2-c3cncn3C(C3CCN(CC3)c3ccc(cc3)-c3cccnc3)c12
Cn1cc(cn1)-c1cccc(c1)N1CCC(CC1)C1c2c(cccc2F)-c2cncn12
Cc1cc(ccc1N1CCC(CC1)C1c2c(cccc2F)-c2cncn12)-c1cnn(C)c1
Fc1cccc2-c3cncn3C(C3CCN(CC3)c3ccc(cc3)N3CCOCC3)c12
Cc1cc(ccc1-c1cnn(C)c1)N1CCC(CC1)C1c2c(cccc2F)-c2cncn12
Fc1cccc2-c3cncn3C(C3CCCC3)c12
Fc1cccc2-c3cncn3C(C3CCN(CC3)c3ccc(cc3)-c3ccncc3)c12
Fc1cccc2-c3cncn3C(C3CCOCC3)c12
Fc1cccc2-c3cncn3C(Cc3ccccc3)c12
Cn1cc(cn1)-c1cnc(nc1)N1CCC(CC1)C1c2c(cccc2F)-c2cncn12
Brc1cc(NCc2cccc3nonc23)c2cn[nH]c2c1
O=C1c2ccccc2-n2c1nc1ccccc1c2=O
Fc1ccc-2c(c1)C(=O)c1nc3ccccc3c(=O)n-21
Clc1ccc2C(=O)c3nc4ccccc4c(=O)n3-c2c1
Cc1ccc-2c(c1)C(=O)c1nc3ccccc3c(=O)n-21
Fc1ccc2nc3C(=O)c4ccccc4-n3c(=O)c2c1
Fc1ccc-2c(c1)C(=O)c1nc3ccc(F)cc3c(=O)n-21
Clc1cccc-2c1C(=O)c1nc3ccccc3c(=O)n-21
[O-][N+](=O)c1ccc-2c(c1)C(=O)c1nc3ccccc3c(=O)n-21
Brc1ccc-2c(c1)C(=O)c1nc3ccccc3c(=O)n-21
OC1C(Oc2cc(O)c(O)cc2C1=O)c1ccc(O)c(O)c1
COP(C)(=O)NCCNc1nonc1\C(Nc1ccc(F)c(Br)c1)=N\O
CCOP(=O)(CC)NCCNc1nonc1\C(Nc1ccc(F)c(Br)c1)=N\O
COP(C)(=O)NCCCCNc1nonc1\C(Nc1ccc(F)c(Br)c1)=N\O
OCCNC(=O)CNc1nonc1\C(N[C@H]1Cc2ccc(F)cc12)=N\O |r|
Fc1ccc-2c(c1)C(=O)c1nc3ccc(C=O)cc3c(=O)n-21
Fc1ccc-2c(c1)C(=O)c1nc3ccc(Cn4ccnn4)cc3c(=O)n-21
COC(=O)C1CCN(Cc2ccc3nc4C(=O)c5cc(F)ccc5-n4c(=O)c3c2)CC1
OC(=O)C1CCN(Cc2ccc3nc4C(=O)c5cc(F)ccc5-n4c(=O)c3c2)CC1
COC(=O)C1CCCN(Cc2ccc3nc4C(=O)c5cc(F)ccc5-n4c(=O)c3c2)C1
OC(=O)C1CCCN(Cc2ccc3nc4C(=O)c5cc(F)ccc5-n4c(=O)c3c2)C1
COC(=O)C1CCCN1Cc1ccc2nc3C(=O)c4cc(F)ccc4-n3c(=O)c2c1
OC(=O)C1CCCN1Cc1ccc2nc3C(=O)c4cc(F)ccc4-n3c(=O)c2c1
CCOC(=O)\C=C\c1ccc2nc3C(=O)c4cc(F)ccc4-n3c(=O)c2c1
OC(=O)\C=C\c1ccc2nc3C(=O)c4cc(F)ccc4-n3c(=O)c2c1
CC1(C)OB(OC1(C)C)c1ccc2nc3C(=O)c4cc(F)ccc4-n3c(=O)c2c1
OB(O)c1ccc2nc3C(=O)c4cc(F)ccc4-n3c(=O)c2c1
C[C@H](C(=O)Nc1ccc(F)cc1)C12CC(C1)(C2)NC(=O)c1ccc(F)c(F)c1 |r|
C[C@H](C(=O)Nc1ccc(cc1)F)C23CC(C2)(C3)NC(=O)c4cccc(c4)Cl
CC(C1CCC2(CC1)N(C)Cc1cc(ccc21)C(F)(F)F)C(=O)Nc1ccc(Cl)cc1 |(10.52,-19.22,;10.52,-20.76,;11.87,-21.52,;11.87,-23.06,;13.19,-23.84,;14.53,-23.06,;14.53,-21.51,;13.19,-20.74,;15.82,-22.22,;15.9,-20.69,;17.01,-23.19,;16.46,-24.62,;17.15,-25.98,;16.32,-27.26,;14.78,-27.18,;14.09,-25.81,;14.93,-24.53,;17.01,-28.62,;18.34,-27.85,;18.35,-29.38,;16.18,-29.92,;9.19,-21.53,;9.19,-23.08,;7.84,-20.77,;6.51,-21.54,;6.51,-23.1,;5.17,-23.88,;3.83,-23.1,;2.49,-23.87,;3.83,-21.55,;5.17,-20.78,)|
[H][C@@]1(CC[C@@]2(COc3ncc(cc23)C(F)(F)F)CC1)[C@H](C)C(=O)Nc1ccc(Cl)cc1 |r,wU:4.4,19.22,wD:1.0,(57.96,-4.25,;57.91,-5.87,;59.24,-5.09,;60.58,-5.86,;60.58,-7.4,;61.86,-6.56,;63.05,-7.53,;62.5,-8.96,;63.19,-10.32,;62.36,-11.6,;60.83,-11.51,;60.14,-10.15,;60.98,-8.87,;59.98,-12.8,;61.31,-13.56,;59.98,-14.33,;58.45,-12.72,;59.24,-8.18,;57.91,-7.41,;56.57,-5.1,;56.57,-3.57,;55.24,-5.88,;55.24,-7.42,;53.9,-5.11,;52.56,-5.89,;52.56,-7.44,;51.23,-8.22,;49.89,-7.44,;48.55,-8.22,;49.89,-5.89,;51.22,-5.13,)|
[H][C@@]1(CC[C@@]2(COc3nc(ccc23)C(F)(F)F)CC1)[C@H](C)C(=O)Nc1ccc(Cl)cc1 |r,wU:4.4,19.22,wD:1.0,(33.4,-3.4,;33.35,-4.96,;34.67,-4.18,;36.02,-4.95,;36.01,-6.49,;37.3,-5.66,;38.49,-6.62,;37.94,-8.06,;38.63,-9.41,;37.8,-10.69,;36.26,-10.61,;35.58,-9.24,;36.41,-7.97,;38.49,-12.05,;39.82,-11.28,;39.83,-12.81,;37.66,-13.35,;34.68,-7.27,;33.35,-6.5,;32.01,-4.2,;32,-2.66,;30.68,-4.97,;30.68,-6.51,;29.33,-4.21,;28,-4.98,;28,-6.53,;26.66,-7.31,;25.33,-6.53,;23.99,-7.31,;25.33,-4.99,;26.66,-4.22,)|
[H][C@@]1(CC[C@@]2(COc3cc(ccc23)C(F)(F)F)CC1)[C@H](CC)C(=O)Nc1ccc(Cl)cn1 |r,wU:4.4,19.22,wD:1.0,(11.99,-3.45,;11.89,-5.07,;13.22,-4.29,;14.57,-5.06,;14.56,-6.6,;15.85,-5.77,;17.05,-6.74,;16.49,-8.17,;17.18,-9.53,;16.35,-10.81,;14.81,-10.73,;14.12,-9.36,;14.96,-8.08,;17.05,-12.18,;18.38,-11.4,;18.39,-12.94,;16.21,-13.48,;13.22,-7.38,;11.89,-6.61,;10.55,-4.3,;10.54,-2.76,;11.87,-1.99,;9.21,-5.08,;9.21,-6.62,;7.86,-4.31,;6.53,-5.09,;5.18,-4.32,;3.84,-5.09,;3.84,-6.65,;2.5,-7.42,;5.19,-7.42,;6.53,-6.65,)|
[H][C@@]1(CC[C@@]2(COc3cc(ccc23)C(F)(F)F)CC1)[C@@H](C)C(=O)Nc1ccc(Cl)cc1 |r,wU:4.4,wD:19.22,1.0,(68.16,-49.28,;68.11,-50.84,;69.44,-50.06,;70.78,-50.83,;70.78,-52.37,;72.06,-51.54,;73.25,-52.5,;72.7,-53.94,;73.39,-55.29,;72.56,-56.57,;71.03,-56.49,;70.34,-55.12,;71.18,-53.85,;73.26,-57.93,;74.58,-57.16,;74.59,-58.7,;72.42,-59.23,;69.44,-53.15,;68.11,-52.38,;66.77,-50.08,;66.77,-48.54,;65.44,-50.85,;65.44,-52.39,;64.1,-50.09,;62.76,-50.86,;62.76,-52.41,;61.42,-53.19,;60.09,-52.42,;58.75,-53.19,;60.09,-50.87,;61.42,-50.1,)|
[H][C@@]1(CC[C@@]2(COc3cc(ccc23)C(F)(F)F)CC1)[C@H](C)C(=O)Nc1ccc(Cl)cc1 |r,wU:4.4,19.22,wD:1.0,(49.52,-49.21,;49.47,-50.71,;50.8,-49.93,;52.14,-50.7,;52.14,-52.25,;53.43,-51.41,;54.62,-52.38,;54.07,-53.81,;54.76,-55.17,;53.93,-56.45,;52.39,-56.37,;51.7,-55,;52.54,-53.72,;54.62,-57.81,;55.95,-57.04,;55.96,-58.58,;53.79,-59.11,;50.8,-53.03,;49.47,-52.25,;48.13,-49.95,;48.12,-48.41,;46.79,-50.72,;46.79,-52.27,;45.45,-49.96,;44.12,-50.73,;44.12,-52.29,;42.78,-53.07,;41.44,-52.29,;40.1,-53.06,;41.44,-50.74,;42.77,-49.97,)|
[H][C@@]1(CC[C@]2(COc3cc(ccc23)C(F)(F)F)CC1)[C@@H](C)C(=O)Nc1ccc(Cl)cc1 |r,wU:4.4,1.0,wD:19.22,(30.51,-48.63,;30.52,-50.25,;30.52,-51.79,;31.84,-52.56,;33.18,-51.78,;34.47,-50.95,;35.66,-51.91,;35.11,-53.34,;35.79,-54.7,;34.96,-55.98,;33.43,-55.9,;32.74,-54.53,;33.58,-53.26,;35.66,-57.34,;36.99,-56.57,;37,-58.1,;34.83,-58.64,;33.18,-50.24,;31.84,-49.47,;29.18,-49.48,;29.17,-47.95,;27.84,-50.26,;27.84,-51.8,;26.5,-49.5,;25.17,-50.27,;25.17,-51.82,;23.83,-52.6,;22.49,-51.82,;21.15,-52.6,;22.49,-50.27,;23.83,-49.51,)|
[H][C@@]1(CC[C@]2(COc3cc(ccc23)C(F)(F)F)CC1)[C@H](C)C(=O)Nc1ccc(Cl)cc1 |r,wU:4.4,19.22,1.0,(11.03,-49.44,;10.98,-50.89,;10.98,-52.43,;12.31,-53.2,;13.65,-52.42,;14.94,-51.58,;16.13,-52.55,;15.58,-53.98,;16.27,-55.34,;15.44,-56.62,;13.9,-56.54,;13.21,-55.17,;14.05,-53.9,;16.13,-57.99,;17.46,-57.21,;17.47,-58.75,;15.3,-59.28,;13.65,-50.88,;12.31,-50.11,;9.64,-50.12,;9.63,-48.58,;8.3,-50.9,;8.3,-52.44,;6.96,-50.13,;5.62,-50.91,;5.62,-52.46,;4.29,-53.24,;2.95,-52.46,;1.61,-53.24,;2.95,-50.91,;4.28,-50.14,)|
CCC(N1CCC2(CCOc3cc(ccc23)C(F)(F)F)CC1)C(=O)Nc1ccc(Cl)cc1
CC[C@@H](N1CCC2(COc3cc(ccc23)C(F)(F)F)CC1)C(=O)Nc1ccc(Cl)cc1 |r|
CC[C@H](N1CCC2(COc3cc(ccc23)C(F)(F)F)CC1)C(=O)Nc1ccc(Cl)cc1 |r|
FC(F)(F)c1ccc2c(OCC22CCN(CC2)C(CC2CC2)C(=O)Nc2ccc(Cl)cc2)c1
CC(C)(N1CCC2(COc3cc(ccc23)C(F)(F)F)CC1)C(=O)Nc1ccc(Cl)cc1
OCCC(N1CCC2(COc3cc(ccc23)C(F)(F)F)CC1)C(=O)Nc1ccc(Cl)cc1
CC(N1CCC2(COc3cc(ccc23)C(F)(F)F)CC1)C(=O)Nc1ccc(Cl)cc1
CC(N1CCC2(CCc3ccccc23)CC1)C(=O)Nc1ccc(Cl)cc1
FC(F)(F)c1ccc2c(OCC22CCN(CC(=O)Nc3ccc(Cl)cc3)CC2)c1
Clc1ccc(NC(=O)CN2CCC3(CCc4ccccc34)CC2)cc1
FC(F)(F)c1ccc2c(OCC22CCCN(CC2)C(=O)C(=O)Nc2ccc(Cl)cc2)c1
FC(F)c1ccc2c(OCC22CCN(CC2)C(=O)C(=O)Nc2ccc(Cl)cc2)c1
FC(F)(F)c1ccc2c(OCC22CCN(CC2)C(=O)C(=O)Nc2ccc(Cl)cc2)c1
FC(F)(F)c1ccc2c(OCC22CCN(CC2)C(=O)C(=O)Nc2ccc(Cl)cn2)c1
O[C@H]1CN(CC[C@H]1c1ccnc2ccc(F)cc12)C(=O)C(=O)Nc1ccc(Cl)cc1 |r|
O[C@@H]1CN(CC[C@@H]1c1ccnc2ccc(F)cc12)C(=O)C(=O)Nc1ccc(Cl)cc1 |r|
O[C@@H]1CN(CC[C@H]1c1ccnc2ccc(F)cc12)C(=O)C(=O)Nc1ccc(Cl)cc1 |r|
O[C@H]1CN(CC[C@@H]1c1ccnc2ccc(F)cc12)C(=O)C(=O)Nc1ccc(Cl)cc1 |r|
Fc1ccc2nccc(C3CCN(CC3(F)F)C(=O)C(=O)Nc3ccc(Cl)cc3)c2c1
CC1(C)CN(CCC1c1ccnc2ccc(F)cc12)C(=O)C(=O)Nc1ccc(Cl)cc1
Fc1ccc2nccc(C3CCCN(CC3)C(=O)C(=O)Nc3ccc(Cl)cc3F)c2c1
Fc1ccc2nccc(C3=CCCN(CC3)C(=O)C(=O)Nc3ccc(Cl)cc3F)c2c1 |t:9|
FC(F)(F)c1nccc(C2CCN(CC2)C(=O)C(=O)Nc2ccc(Cl)cn2)c1Cl
Clc1ccc(NC(=O)C(=O)N2CCC(CC2)c2ccnc3ccc(cc23)C#N)cc1
Clc1ccc(NC(=O)C(=O)N2CCC(CC2)c2ccnc3ccc(Cl)cc23)cc1
Fc1ccc2nccc(C3CCN(CC3)C(=O)C(=O)Nc3ccc(Cl)cn3)c2c1
FC(F)c1ccc(NC(=O)C(=O)N2CCC(CC2)c2ccnc3ccc(F)cc23)cc1
Fc1ccc2nccc(C3CCN(CC3)C(=O)C(=O)Nc3ccc(cc3)C(F)(F)F)c2c1
Fc1ccc2nccc(C3CCN(CC3)C(=O)C(=O)Nc3ccc(cc3)C#N)c2c1
Fc1ccc2nccc(C3CCN(CC3)C(=O)C(=O)Nc3ccc(Cl)cc3F)c2c1
Fc1ccc2nccc(C3CCN(CC3)C(=O)C(=O)Nc3ccc(Cl)cc3)c2c1
NS(=O)(=O)N1CCC(CC1)C(=O)C(\Nc1ccc(F)c(Br)c1)=N\O
O\N=C(/Nc1ccc(F)c(Br)c1)C(=O)C1CCN(CC1)S(=O)(=O)Nc1ccccc1
O\N=C(/Nc1ccc(F)c(Br)c1)C(=O)C1CCN(CC1)S(=O)(=O)NCc1ccccc1
O\N=C(/Nc1ccc(F)c(Br)c1)C(=O)C1CCN(CC1)C(=O)NCc1ccccc1
Cn1cc(cn1)-c1ccc(NC(=O)N2CCC(CC2)C(=O)C(\Nc2ccc(F)c(Br)c2)=N\O)cc1
O\N=C(/Nc1ccc(F)c(Br)c1)C(=O)C1CCN(CC1)C(=O)Nc1ccccc1
O\N=C(/Nc1ccc(F)c(Br)c1)C(=O)C1CCN(CC1)C(=O)c1ccccc1
O\N=C(/Nc1ccc(F)c(Br)c1)C(=O)C1CCN(CC1)c1ccccc1
O\N=C(/Nc1ccc(F)c(Br)c1)C(=O)[C@H]1CC[C@H](CNC(=O)c2ccccc2)CC1 |r,wU:14.14,wD:17.18,(17.77,-34.31,;16.44,-33.54,;16.44,-32,;17.77,-31.23,;17.77,-29.69,;16.44,-28.92,;16.44,-27.38,;17.77,-26.61,;17.76,-25.07,;19.1,-27.37,;20.43,-26.6,;19.11,-28.92,;15.1,-31.23,;15.1,-29.69,;13.77,-32,;13.78,-33.53,;12.45,-34.31,;11.11,-33.54,;9.78,-34.31,;8.44,-33.54,;7.11,-34.31,;7.11,-35.85,;5.77,-33.54,;5.78,-32,;4.45,-31.23,;3.11,-32.01,;3.12,-33.55,;4.45,-34.32,;11.11,-31.99,;12.44,-31.23,)|
O\N=C(/Nc1ccc(F)c(Br)c1)C(=O)[C@H]1CC[C@@H](CC1)C(=O)Nc1ccccc1 |r,wU:14.14,wD:17.21,(60.7,-22.54,;59.37,-21.77,;59.37,-20.23,;60.7,-19.46,;60.7,-17.92,;59.37,-17.15,;59.37,-15.6,;60.7,-14.83,;60.7,-13.29,;62.04,-15.6,;63.37,-14.82,;62.04,-17.15,;58.04,-19.46,;58.04,-17.92,;56.7,-20.23,;56.71,-21.76,;55.38,-22.53,;54.04,-21.76,;54.04,-20.22,;55.38,-19.45,;52.71,-22.53,;52.71,-24.07,;51.37,-21.76,;51.37,-20.22,;52.71,-19.45,;52.71,-17.92,;51.37,-17.15,;50.04,-17.93,;50.04,-19.46,)|
O\N=C(/Nc1ccc(F)c(Br)c1)C(=O)[C@H]1CC[C@@H](CC1)NS(=O)(=O)Nc1ccccc1 |r,wU:14.14,wD:17.21,(44.45,-22.94,;43.11,-22.17,;43.11,-20.63,;44.45,-19.86,;44.45,-18.32,;43.11,-17.55,;43.12,-16.01,;44.45,-15.24,;44.44,-13.7,;45.78,-16,;47.11,-15.22,;45.79,-17.55,;41.78,-19.86,;41.78,-18.32,;40.45,-20.63,;40.46,-22.16,;39.13,-22.93,;37.79,-22.16,;37.79,-20.62,;39.12,-19.85,;36.45,-22.94,;35.12,-22.17,;34.34,-20.83,;35.89,-20.82,;33.79,-22.94,;32.45,-22.17,;32.46,-20.63,;31.12,-19.86,;29.79,-20.63,;29.8,-22.18,;31.13,-22.94,)|
NS(=O)(=O)NC[C@H]1CC[C@@H](CC1)C(=O)C(\Nc1ccc(F)c(Br)c1)=N\O |r,wU:9.12,wD:6.5,(12.8,-22.1,;14.13,-22.87,;14.89,-24.2,;13.36,-24.19,;15.47,-22.1,;16.81,-22.87,;18.14,-22.09,;19.48,-22.86,;20.81,-22.09,;20.8,-20.56,;19.47,-19.78,;18.14,-20.55,;22.13,-19.79,;22.14,-18.25,;23.47,-20.56,;24.8,-19.79,;24.8,-18.25,;23.47,-17.48,;23.47,-15.94,;24.8,-15.17,;24.79,-13.63,;26.13,-15.93,;27.47,-15.15,;26.14,-17.48,;23.47,-22.1,;24.8,-22.87,)|
O\N=C(\CC1CCCCC1)Nc1ccc(F)c(Br)c1
O\N=C(/Nc1ccc(F)c(Br)c1)C(=O)C1CCCCC1
O\N=C(/Nc1ccc(F)c(Br)c1)C(=O)c1ccccc1
O\N=C(/Nc1ccc(F)c(Br)c1)C(=O)c1ccco1
O\N=C(/Nc1ccc(F)c(Br)c1)C(=O)c1cccs1
O\N=C(/Nc1ccc(F)c(Br)c1)C(=O)c1cncs1
OC(=O)c1cc2c(Nc3ccc(F)c(Cl)c3)ccc(F)c2[nH]1
COc1ccc(Nc2ccc(F)c(Cl)c2)c2cc([nH]c12)C(O)=O
Cc1cc(Nc2ccc(F)c(Cl)c2)c2cc([nH]c2c1)C(O)=O
OC(=O)c1cc2c(Nc3ccc(F)c(Cl)c3)cc(cc2[nH]1)C#N
OC(=O)c1cc2c(Nc3ccc(F)c(Cl)c3)cc(cc2[nH]1)[N+]([O-])=O
CC(=O)Nc1cc(Nc2ccc(F)c(Cl)c2)c2cc([nH]c2c1)C(O)=O
CCNc1cc(Nc2ccc(F)c(Cl)c2)c2cc([nH]c2c1)C(O)=O
OC(=O)c1cc2c(Nc3ccc(F)c(Br)c3)ccc(F)c2[nH]1
COc1cc(Nc2ccc(F)c3[nH]c(cc23)C(O)=O)ccc1F
OC(=O)c1cc2c(Nc3ccc(F)c(OC(F)(F)F)c3)ccc(F)c2[nH]1
OC(=O)c1cc2c(Nc3cc(Br)ccc3F)ccc(F)c2[nH]1
COc1cc(Nc2ccc(F)c3[nH]c(cc23)C(O)=O)cc(OC)c1OC
CC(=O)Nc1cc(Nc2cccc3[nH]ncc23)c2cc([nH]c2c1)C(O)=O
COc1cc(Nc2cc(NC(C)=O)cc3[nH]c(cc23)C(O)=O)cc(OC)c1OC
COc1ccc(Nc2cc(NC(C)=O)cc3[nH]c(cc23)C(O)=O)nc1
COc1ccc(Nc2cc(NC(C)=O)cc3[nH]c(cc23)C(O)=O)cn1
CC(=O)Nc1cc(Nc2ccc(F)cn2)c2cc([nH]c2c1)C(O)=O
CCNC1=C\C(=N/c2ccc(F)c(Cl)c2)c2cc([nH]c2C1=O)C(O)=O |t:3|
OC(=O)c1cc2c(Nc3ccc(F)c4[nH]c(cc34)C(O)=O)ccc(F)c2[nH]1
CC(=O)Nc1cc(Nc2ccc(F)c(F)c2)c2cc([nH]c2c1)C(O)=O
COc1cc(Nc2cc(NC(C)=O)cc3[nH]c(cc23)C(O)=O)ccc1F
CCOc1cc(Nc2cc(NC(C)=O)cc3[nH]c(cc23)C(O)=O)ccc1F
CCCOc1cc(Nc2cc(NC(C)=O)cc3[nH]c(cc23)C(O)=O)ccc1F
CC(=O)Nc1cc(Nc2ccc(F)c(OC(F)(F)F)c2)c2cc([nH]c2c1)C(O)=O
CC(C)Oc1cc(Nc2cc(NC(C)=O)cc3[nH]c(cc23)C(O)=O)ccc1F
CC(=O)Nc1cc(Nc2ccc(F)c(OCC3CC3)c2)c2cc([nH]c2c1)C(O)=O
CC(=O)Nc1cc(Nc2ccc(F)c(OCC(F)(F)F)c2)c2cc([nH]c2c1)C(O)=O
CC(=O)Nc1cc(Nc2ccc(F)c(Oc3ccccc3)c2)c2cc([nH]c2c1)C(O)=O
CC(=O)Nc1cc(Nc2ccc(F)c(OCc3ccccc3)c2)c2cc([nH]c2c1)C(O)=O
CC(=O)Nc1cc(Nc2ccc(F)c(C)c2)c2cc([nH]c2c1)C(O)=O
CC(=O)Nc1cc(Nc2ccc(F)c(c2)C2CC2)c2cc([nH]c2c1)C(O)=O
CC(=O)Nc1cc(Nc2ccc(F)c(c2)-c2ccsc2)c2cc([nH]c2c1)C(O)=O
CC(=O)Nc1cc(Nc2ccc(F)cc2)c2cc([nH]c2c1)C(O)=O
COc1ccc(Nc2cc(NC(C)=O)cc3[nH]c(cc23)C(O)=O)cc1
CC(=O)Nc1cc(Nc2ccc(OC(F)F)cc2)c2cc([nH]c2c1)C(O)=O
CC(=O)Nc1cc(Nc2ccc(OC(F)(F)F)cc2)c2cc([nH]c2c1)C(O)=O
CC(=O)Nc1cc(Nc2ccc(cc2)C(F)(F)F)c2cc([nH]c2c1)C(O)=O
CC(=O)Nc1cc(Nc2ccc(F)nc2)c2cc([nH]c2c1)C(O)=O
O=C1c2nnn(c2C(=O)c2ccccc12)-c1ccccc1
O=C1c2nnn(Cc3ccccc3)c2C(=O)c2ccccc12
Clc1cccc(c1)-n1nnc2c1C(=O)c1ccccc1C2=O
Clc1ccc(cc1)-n1nnc2c1C(=O)c1ccccc1C2=O
Clc1ccccc1-n1nnc2c1C(=O)c1ccccc1C2=O
Fc1cccc(c1)-n1nnc2c1C(=O)c1ccccc1C2=O
Fc1ccc(cc1)-n1nnc2c1C(=O)c1ccccc1C2=O
CC(=O)Nc1cccc(c1)-n1nnc2c1C(=O)c1ccccc1C2=O
OC(=O)c1cccc(c1)-n1nnc2c1C(=O)c1ccccc1C2=O
Cc1cccc(c1)-n1nnc2c1C(=O)c1ccccc1C2=O
[O-][N+](=O)c1cccc(c1)-n1nnc2c1C(=O)c1ccccc1C2=O
O=C1c2nnn(c2C(=O)c2ccccc12)-c1ccc(cc1)C#N
[O-][N+](=O)c1ccc(cc1)-n1nnc2c1C(=O)c1ccccc1C2=O
COC(=O)c1ccc(cc1)-n1nnc2c1C(=O)c1ccccc1C2=O
NS(=O)(=O)c1ccc(cc1)-n1nnc2c1C(=O)c1ccccc1C2=O
CN1CCN(CC1)c1ccc(cc1)-n1nnc2c1C(=O)c1ccccc1C2=O
O=C1c2nnn(c2C(=O)c2ccccc12)-c1ccc(cc1)-c1nnn[nH]1
Fc1ccc(cc1Cl)-n1nnc2c1C(=O)c1ccccc1C2=O
FC(F)(F)c1ccc(cc1Cl)-n1nnc2c1C(=O)c1ccccc1C2=O
Clc1ccc(cc1Cl)-n1nnc2c1C(=O)c1ccccc1C2=O
Fc1c(Cl)cc(cc1Cl)-n1nnc2c1C(=O)c1ccccc1C2=O
[O-][N+](=O)c1cc(ccc1Cl)-n1nnc2c1C(=O)c1ccccc1C2=O
Fc1cc(ccc1Cl)-n1nnc2c1C(=O)c1ccccc1C2=O
O=C1c2nnn(c2C(=O)c2ccccc12)-c1ccc2[nH]cnc2c1
O=C1c2nnn(c2C(=O)c2ccccc12)-c1ccc2[nH]ncc2c1
O=C1c2nnn(c2C(=O)c2ccccc12)-c1ccc2ccncc2c1
O=C1c2nnn(c2C(=O)c2ccccc12)-c1cccnc1
Clc1cc(cnc1Cl)-n1nnc2c1C(=O)c1ccccc1C2=O
Clc1ccc(cn1)-n1nnc2c1C(=O)c1ccccc1C2=O
Oc1ccc2C(=O)c3c(nnn3-c3ccc(F)c(Cl)c3)C(=O)c2c1
COc1ccc2C(=O)c3c(nnn3-c3ccc(F)c(Cl)c3)C(=O)c2c1
Fc1ccc2C(=O)c3c(nnn3-c3ccc(F)c(Cl)c3)C(=O)c2c1
Oc1ccc2C(=O)c3nnn(c3C(=O)c2c1)-c1ccc(F)c(Cl)c1
COc1ccc2C(=O)c3nnn(c3C(=O)c2c1)-c1ccc(F)c(Cl)c1
Fc1ccc2C(=O)c3nnn(c3C(=O)c2c1)-c1ccc(F)c(Cl)c1
Nc1nonc1\C(Nc1ccc(F)c(Cl)c1)=N\O
O\N=C(\Cc1ccc(Cl)c(Cl)c1)Nc1ccc([N+]([O-])=O)c2nonc12
O\N=C(\Cc1ccc(F)cc1F)Nc1ccc([N+]([O-])=O)c2nonc12
O\N=C(\Cc1ccc(F)c(F)c1)Nc1ccc([N+]([O-])=O)c2nonc12
O\N=C(\Cc1ccc(F)cc1)Nc1ccc([N+]([O-])=O)c2nonc12
O\N=C(\Cc1ccc(Br)cc1)Nc1ccc([N+]([O-])=O)c2nonc12
O\N=C(\Cc1ccc(Cl)cc1)Nc1ccc([N+]([O-])=O)c2nonc12
O\N=C(\Cc1ccccc1F)Nc1ccc([N+]([O-])=O)c2nonc12
O\N=C(/Nc1ccc([N+]([O-])=O)c2nonc12)c1ccc(F)c(Br)c1
O\N=C(/Nc1ccc([N+]([O-])=O)c2nonc12)c1ccc(Br)cc1
O\N=C(/Nc1ccc([N+]([O-])=O)c2nonc12)c1ccc(Cl)cc1
O\N=C(/Nc1ccc([N+]([O-])=O)c2nonc12)c1ccc(F)cc1
O\N=C(/Nc1ccc([N+]([O-])=O)c2nonc12)c1cccc(Br)c1
O\N=C(/Nc1ccc([N+]([O-])=O)c2nonc12)c1cccc(F)c1
O\N=C(/Nc1ccc([N+]([O-])=O)c2nonc12)c1ccccc1Br
O\N=C(/Nc1ccc([N+]([O-])=O)c2nonc12)c1ccccc1F
OC1(C(C(=O)c2ccccc2)c2ccccc2)C(=O)Nc2c1cc(Cl)cc2Cl
COP(C)(=O)NCCCNc1nonc1\C(Nc1ccc(F)c(Br)c1)=N\O
c1[nH]c2ccccc2c1-c1ccc2ccncc2c1
c1[nH]c2ccccc2c1-c1ccc2cnccc2c1
c1[nH]c2ccccc2c1-c1ccc2ncncc2c1
c1[nH]c2ccccc2c1-c1ccc2cncnc2c1
O=C1NCC2C=CC(=CC2N1)c1c[nH]c2ccccc12 |c:5,7|
c1[nH]c2ccccc2c1-c1ccc2n[nH]nc2c1
Nc1c(ccc2[nH]nnc12)-c1c[nH]c2ccccc12
Cn1nnc2ccc(-c3c[nH]c4ccccc34)c(N)c12
c1[nH]c2ccccc2c1-c1cnc2[nH]nnc2c1
[O-][N+](=O)c1c(ccc2nn[nH]c12)-c1c[nH]c2ccccc12
Fc1ccc2c(c[nH]c2c1)-c1ccc2[nH]nnc2c1
FC(F)(F)Cn1nnc2cc(ccc12)-c1c[nH]c2ccccc12
FC(F)(F)Cn1nnc2ccc(cc12)-c1c[nH]c2ccccc12
C(C1CC1)n1nnc2cc(ccc12)-c1c[nH]c2ccccc12
C(C1CC1)n1nnc2ccc(cc12)-c1c[nH]c2ccccc12
NC(=O)Cn1nnc2cc(ccc12)-c1c[nH]c2ccccc12
NC(=O)Cn1nnc2ccc(cc12)-c1c[nH]c2ccccc12
OC(=O)Cn1nnc2cc(ccc12)-c1c[nH]c2ccccc12
OC(=O)Cn1nnc2ccc(cc12)-c1c[nH]c2ccccc12
CN(C)CCn1nnc2cc(ccc12)-c1c[nH]c2ccccc12
CN(C)CCn1nnc2ccc(cc12)-c1c[nH]c2ccccc12
C(C1CCOC1)n1nnc2cc(ccc12)-c1c[nH]c2ccccc12
C(C1CCOC1)n1nnc2ccc(cc12)-c1c[nH]c2ccccc12
C(C1CCCO1)n1nnc2cc(ccc12)-c1c[nH]c2ccccc12
C(C1CCCO1)n1nnc2ccc(cc12)-c1c[nH]c2ccccc12
C(Cn1nnc2cc(ccc12)-c1c[nH]c2ccccc12)N1CCOCC1
C(Cn1nnc2ccc(cc12)-c1c[nH]c2ccccc12)N1CCOCC1
C(C1CCNCC1)n1nnc2cc(ccc12)-c1c[nH]c2ccccc12
C(C1CCNCC1)n1nnc2ccc(cc12)-c1c[nH]c2ccccc12
C(C1CCNC1)n1nnc2cc(ccc12)-c1c[nH]c2ccccc12
C(C1CCNC1)n1nnc2ccc(cc12)-c1c[nH]c2ccccc12
C(Cn1nnc2cc(ccc12)-c1c[nH]c2ccccc12)N1CCNCC1
C(Cn1nnc2ccc(cc12)-c1c[nH]c2ccccc12)N1CCNCC1
Fc1ccc2c(c[nH]c2c1)-c1ccc2nnn(CCN3CCNCC3)c2c1
OCC(O)Cn1nnc2cc(ccc12)-c1c[nH]c2ccccc12
OCC(O)Cn1nnc2ccc(cc12)-c1c[nH]c2ccccc12
Cn1nnc2cc(ccc12)-c1c[nH]c2ccccc12
Fc1ccc2c(c[nH]c2c1)-c1ccc(nc1)S(=O)(=O)N1CCNCC1
Cl\N=C1\C=CC=C\C\1=N\Cl |c:3,5|
Oc1c(cc([N+]([O-])=O)c2cccnc12)[N+]([O-])=O
Oc1ccccc1-c1nc2c([nH]1)c1ccccc1c1ccccc21
Oc1c(cc(F)c2cccnc12)[N+]([O-])=O
NS(=O)(=O)c1ccc(cc1)\N=N\c1ccc(O)[nH]c1=O
COCCn1c2ccccc2nc2c1nc(=O)n(-c1ccccc1)c2=O
CN(C)Cc1cc(=O)n(C)c2c3OCn4c3c(cc12)c(C)cc4=O
CC1Oc2cc3c(c(O)cc(O)c3c(O)c2C(=O)C1C)-c1c(O)cc(O)c2c(O)c3C(=O)C(C)C(C)Oc3cc12 |(7.61,-9.78,;6.28,-9.01,;4.93,-9.81,;3.6,-9.04,;2.27,-9.81,;.93,-9.04,;-.41,-9.83,;-1.74,-9.06,;-3.07,-9.81,;-1.74,-7.52,;-.41,-6.73,;-.41,-5.21,;.93,-7.5,;2.25,-6.73,;2.25,-5.19,;3.59,-7.5,;4.92,-6.7,;4.91,-5.16,;6.26,-7.47,;7.59,-6.68,;-.4,-11.35,;-1.74,-12.12,;-3.07,-11.37,;-1.73,-13.66,;-.39,-14.43,;-.39,-15.97,;.94,-13.65,;2.27,-14.4,;2.27,-15.94,;3.58,-13.63,;4.91,-14.4,;4.91,-15.94,;6.24,-13.61,;7.58,-14.38,;6.23,-12.07,;7.54,-11.3,;4.88,-11.32,;3.58,-12.09,;2.25,-11.35,;.93,-12.12,)|
Oc1ccc(\N=N\c2nccs2)c(O)c1
Nc1cccc2c(cccc12)[As](O)(O)=O
[O-][N+](=O)\C=C\c1cc2ccccc2[nH]1
Oc1ccc(C=O)c2cccnc12
C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O |r,c:15,17|
Oc1ccc2ccccc2c1\C=N\S(=O)(=O)c1cccs1
Oc1c(ccc2ccccc12)\N=N\c1nnn[nH]1
OC1=NN=C2CCN3C(=O)c4ccccc4C3=C12 |t:1,3,18|
O\N=C(/Nc1cccc(Br)c1)c1ccc(Cl)nc1
O\N=C(/Nc1ccc(F)c(Cl)c1)c1cnc(Cl)s1
O\N=C(/Nc1cccc(Br)c1)c1ccc(Cl)s1
Cc1ccc(s1)C(\Nc1cccc(Br)c1)=N\O
O\N=C(/Nc1cccc(Br)c1)c1cc(CNC(=O)Nc2ccc(F)cc2)cs1
[O-][N+](=O)c1ccccc1CNc1cccc2[nH]ncc12
[O-][N+](=O)c1ccccc1CNc1cc(Br)cc2[nH]ncc12
[O-][N+](=O)c1ccccc1CNc1cc(cc2[nH]ncc12)C(F)(F)F
CC(C)n1ncc2c(NCc3ccccc3[N+]([O-])=O)cc(cc12)C(F)(F)F
NCCn1ncc2c(NCc3ccccc3[N+]([O-])=O)cc(cc12)C(F)(F)F
[O-][N+](=O)c1ccccc1CNc1cc(cc2[nH]ncc12)C#N
COC(=O)c1cc(NCc2ccccc2[N+]([O-])=O)c2cn[nH]c2c1
[O-][N+](=O)c1ccccc1CNc1cc(Br)cc2cn[nH]c12
[O-][N+](=O)c1ccccc1CNc1cccc2C(=O)NCc12
[O-][N+](=O)c1ccccc1CNc1cccc2C(=O)NC(=O)c12
Oc1ccc(CNc2cc(cc3[nH]ncc23)C(F)(F)F)cc1
FC(F)(F)c1cc(NCc2cccc(Br)c2)c2cn[nH]c2c1
FC(F)(F)c1cccc(CNc2cc(cc3[nH]ncc23)C(F)(F)F)c1
OC(=O)c1cccc(CNc2cc(cc3[nH]ncc23)C(F)(F)F)c1
CNC(=O)c1cccc(CNc2cc(cc3[nH]ncc23)C(F)(F)F)c1
Nc1cccc(CNc2cc(cc3[nH]ncc23)C(F)(F)F)c1
OC(=O)CNc1cccc(CNc2cc(cc3[nH]ncc23)C(F)(F)F)c1
FC(F)(F)c1cc(NCc2cccc3sccc23)c2cn[nH]c2c1
[O-][N+](=O)c1ccc2[nH]c(CNc3cc(cc4[nH]ncc34)C(F)(F)F)cc2c1
OC1CCCC(C1)Nc1cccc(CNc2cc(cc3[nH]ncc23)C(F)(F)F)c1
Oc1ccc(CNc2cc(cc3[nH]ncc23)C(F)(F)F)c(Cl)c1
FC(F)(F)c1cc(NC[C@H]2CCCN2)c2cn[nH]c2c1 |r|
FC(F)(F)c1cc(NC[C@H]2CCCCN2)c2cn[nH]c2c1 |r|
FC(F)(F)c1cc(NC[C@@H]2CCCCN2)c2cn[nH]c2c1 |r|
FC(F)(F)c1cc(NCC2CNC2)c2cn[nH]c2c1
[O-][N+](=O)c1cccc(CNc2cc(cc3[nH]ncc23)C(F)(F)F)c1
[O-][N+](=O)c1ccc(CNc2cc(cc3[nH]ncc23)C(F)(F)F)cc1
Cc1ccc(CNc2cc(cc3[nH]ncc23)C(F)(F)F)c(c1)[N+](O)=O
CS(=O)(=O)c1ccc(CNc2cc(cc3[nH]ncc23)C(F)(F)F)c(c1)[N+](O)=O
O[N+](=O)c1c(Cl)cccc1CNc1cc(cc2[nH]ncc12)C(F)(F)F
[O-][N+](=O)c1ccc(Cl)cc1CNc1cc(cc2[nH]ncc12)C(F)(F)F
[O-][N+](=O)c1cc(Cl)ccc1CNc1cc(cc2[nH]ncc12)C(F)(F)F
[O-][N+](=O)c1cc(Br)c(F)cc1CNc1cc(cc2[nH]ncc12)C(F)(F)F
[O-][N+](=O)c1cc(OCc2ccccc2)ccc1CNc1cc(cc2[nH]ncc12)C(F)(F)F
[O-][N+](=O)c1cccc(CNc2cc(Br)cc3[nH]ncc23)c1
[O-][N+](=O)c1ccc(CNc2cc(Br)cc3[nH]ncc23)cc1
Oc1ccc(c(CNc2cc(Br)cc3[nH]ncc23)c1)[N+]([O-])=O
COc1cc(CNc2cc(Br)cc3[nH]ncc23)c(cc1OC)[N+]([O-])=O
NC(=O)Nc1ccc(cc1)-c1c[nH]c2cc(F)ccc12
O[C@@H](C1CCCCC1)c1cc(Cl)cc2cncn12 |r|
CC(C(=O)c1ccc(O)cc1)C1(O)C(=O)Nc2c1cc(Cl)cc2Cl
c1ccc2c(c1)c3ccncc3[nH]2
Cc1c2c(ccn1)c3ccccc3[nH]2
c1ccc(cc1)-c1nccc2c3ccccc3[nH]c12
Fc1cccc(c1)-c1nccc2c3ccccc3[nH]c12
Clc1cccc(c1)-c1nccc2c3ccccc3[nH]c12
Clc1ccc(cc1)-c1nccc2c3ccccc3[nH]c12
Brc1cccc(c1)-c1nccc2c3ccccc3[nH]c12
FC(F)(F)c1cccc(c1)-c1nccc2c3ccccc3[nH]c12
N#Cc1cccc(c1)-c1nccc2c3ccccc3[nH]c12
N#Cc1ccc(cc1)-c1nccc2c3ccccc3[nH]c12
c1ccc2c(c1)[nH]c1c(nccc21)-c1cccnc1
c1cc(co1)-c1nccc2c3ccccc3[nH]c12
c1csc(c1)-c1nccc2c3ccccc3[nH]c12
c1cc(cs1)-c1nccc2c3ccccc3[nH]c12
c1nc(c[nH]1)-c1nccc2c3ccccc3[nH]c12
c1nn[nH]c1-c1nccc2c3ccccc3[nH]c12
c1[nH]c2ccccc2c1-c1ccc2nonc2c1
c1[nH]c2ccccc2c1-c1ccc2nsnc2c1
c1[nH]c2ccccc2c1-c1cnc2nsnc2c1
c1[nH]c2ccccc2c1-c1ccc2n[se]nc2c1
c1[nH]c2ccccc2c1-c1cnc2n[se]nc2c1
C[C@H]1COC2=C1C(=O)C(=O)c1c3CCCC(C)(C)c3ccc21 |c:4|
Cc1coc-2c1C(=O)C(=O)c1c3CCCC(C)(C)c3ccc-21
Cc1coc-2c1C(=O)C(=O)c1c-2ccc2c1CC[C@H](O)C2(C)C
CC1(C)[C@@H](O)CCc2c1ccc1-c3occ(CO)c3C(=O)C(=O)c21 |r|
C[C@@H](CO)C1=C(O)C(=O)c2c3CCCC(C)(C)c3ccc2C1=O |c:4|
C[C@@H](C=O)C1=C(O)C(=O)c2c3CCCC(C)(C)c3ccc2C1=O |r,c:4|
Cc1c[nH]c-2c1C(=O)C(=O)c1c3CCCC(C)(C)c3ccc-21
CC(=O)Oc1c(OC(C)=O)c2c3CCCC(C)(C)c3ccc2c2occ(C)c12
CC1(C)CCCc2c1ccc1-c3occ(CO)c3C(=O)C(=O)c21
Cc1coc2c1c(=O)oc(=O)c1c3CCCC(C)(C)c3ccc21
Cc1c(Br)oc-2c1C(=O)C(=O)c1c3CCCC(C)(C)c3ccc-21
Cc1coc-2c1C(=O)C(=O)c1c-2ccc2c1C(Br)CCC2(C)C
Cc1coc-2c1C(=O)C(=O)c1c-2ccc2c1C=CCC2(C)C |c:19|
Cc1coc-2c1C(=O)C(=O)c1c-2ccc2c1C(=O)C(O)CC2(C)C
Cc1coc-2c1C(=O)C(=O)c1c-2ccc2c1C(=O)C(O)=CC2(C)C |c:22|
CC1(C)C(=O)C=Cc2c1ccc1-c3occ(CO)c3C(=O)C(=O)c21 |c:5|
Cc1coc-2c1C(=O)C(=O)c1c-2ccc2c1C=CC(=O)C2(C)C |c:19|
CC1(C)C(=O)C=Cc2c1ccc1-c3occ(C=O)c3C(=O)C(=O)c21 |c:5|
CC1(C)C(=O)C=Cc2c1ccc1-c3occ(C(O)=O)c3C(=O)C(=O)c21 |c:5|
COC(=O)c1coc-2c1C(=O)C(=O)c1c-2ccc2c1C=CC(=O)C2(C)C |c:22|
CCN(CC)C(=O)c1coc-2c1C(=O)C(=O)c1c-2ccc2c1C=CC(=O)C2(C)C |c:25|
CC1(C)C(=O)C=Cc2c1ccc1-c3occ(CF)c3C(=O)C(=O)c21 |c:5|
CC1(C)C(=O)C=Cc2c1ccc1-c3occ(CCl)c3C(=O)C(=O)c21 |c:5|
CC(=O)OCc1coc-2c1C(=O)C(=O)c1c-2ccc2c1C=CC(=O)C2(C)C |c:23|
CC(=O)OCc1coc-2c1C(=O)C(=O)c1c3CC[C@H](O)C(C)(C)c3ccc-21 |r|
CC(=O)OCc1coc-2c1C(=O)C(=O)c1c3CCC(=O)C(C)(C)c3ccc-21
CC1(C)C(=O)CCc2c1ccc1-c3occ(CO)c3C(=O)C(=O)c21
CC(=O)O[C@H]1CCc2c(ccc3-c4occ(C)c4C(=O)C(=O)c23)C1(C)C |r|
CC(=O)O[C@H]1CCc2c(ccc3-c4occ(CO)c4C(=O)C(=O)c23)C1(C)C |r|
Cc1coc-2c1C(=O)C(=O)c1c3CC[C@H](OS(C)(=O)=O)C(C)(C)c3ccc-21 |r|
Cc1coc-2c1C(=O)C(=O)c1c3CCC(=O)C(C)(C)c3ccc-21
C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2N(CCc2c1)C(=O)C1CCOCC1 |r|
CC1(C)CN(CCN1S(C)(=O)=O)c1cc(Br)cc2[nH]ncc12
c1c(cc2c(c1N)cn[nH]2)Br
c1cc(ccc1CNc2cc(cc3c2cn[nH]3)Br)O
OCC(Nc1cc(Br)cc2[nH]ncc12)c1ccccc1
OCC(Nc1cc(Br)cc2[nH]ncc12)c1cccc(Cl)c1
OC(CNc1cc(Br)cc2[nH]ncc12)c1cccc(Cl)c1
Oc1ccc(cc1)C(=O)CNc1cc(Br)cc2[nH]ncc12
O\N=C(/CNc1cc(Br)cc2[nH]ncc12)c1ccc(O)cc1
OCC(Nc1cc(Br)cc2[nH]ncc12)C1CCCCC1
OC(CNc1cc(Br)cc2[nH]ncc12)C1CCCCC1
Brc1cc(NC[C@@H]2CCCN2)c2cn[nH]c2c1 |r|
Brc1cc(NC[C@H]2CCCN2)c2cn[nH]c2c1 |r|
Brc1cc(NC[C@@H]2CCCCN2)c2cn[nH]c2c1 |r|
Brc1cc(NC[C@H]2CCCCN2)c2cn[nH]c2c1 |r|
Brc1cc(NCC2CCNC2)c2cn[nH]c2c1
Brc1cc(NCC2CNC2)c2cn[nH]c2c1
CC(C)(C)OC(=O)N1CCC(CNc2cc(Br)cc3[nH]ncc23)C1
Brc1cc(NCc2ccccn2)c2cn[nH]c2c1
Brc1cc(NCC2CCCCC2)c2cn[nH]c2c1
ON=C1CCC(CNc2cc(Br)cc3[nH]ncc23)CC1 |(6.16,-2.13,;5.39,-.8,;3.85,-.8,;3.09,-2.14,;1.55,-2.14,;.78,-.8,;-.76,-.8,;-1.53,.54,;-3.07,.54,;-3.85,1.87,;-5.39,1.87,;-6.16,3.2,;-6.16,.53,;-5.39,-.81,;-5.85,-2.28,;-4.6,-3.2,;-3.38,-2.32,;-3.85,-.81,;1.55,.53,;3.08,.53,)|
OC1CCCCC1CNc1cc(Br)cc2[nH]ncc12
Brc1cc(NCC2CCCCC22OCCO2)c2cn[nH]c2c1
c1c(cc(c2c1[nH]nc2)NC[C@H]3CCCC[C@@H]3O)Br
c1c(cc(c2c1[nH]nc2)NC[C@@H]3CCCC[C@H]3O)Br
O[C@H]1CCCC[C@@H]1NCc1cc(Br)cc2[nH]ncc12 |r|
O[C@@H]1CCCC[C@H]1NCc1cc(Br)cc2[nH]ncc12 |r|
O[C@@H]1CCCC[C@H]1NC(=O)c1cc(Br)cc2[nH]ncc12 |r|
Cn1ncc2c(NC[C@@H]3CCCC[C@H]3O)cc(Br)cc12 |r|
O[C@@H]1CCCC[C@H]1CNc1cc(Br)cc2cn[nH]c12 |r|
O[C@@H]1CCCC[C@H]1CNc1cc(Cl)cc2cn[nH]c12 |r|
O[C@@H]1CCCC[C@H]1CNc1cc(Cl)cc2[nH]ncc12 |r|
Cc1cc(NC[C@@H]2CCCC[C@H]2O)c2cn[nH]c2c1 |r|
O[C@@H]1CCCC[C@H]1CNc1cc(cc2[nH]ncc12)C(F)(F)F |r|
COC(=O)c1cc(NC[C@@H]2CCCC[C@H]2O)c2cn[nH]c2c1 |r|
O[C@@H]1CCCC[C@H]1CNc1cc(cc2[nH]ncc12)C(O)=O |r|
Nc1cc(NC[C@@H]2CCCC[C@H]2O)c2cn[nH]c2c1 |r|
c1cc(c(c2c1[nH]nc2)NC[C@@H]3CCCC[C@H]3O)Br
O[C@@H]1CCCC[C@H]1CNc1c(Br)cc(Br)c2[nH]ncc12 |r|
CC(=O)O[C@@H]1CCCC[C@H]1CNc1cc(Br)cc2[nH]ncc12 |r|
N[C@@H]1CCCC[C@H]1CNc1cc(Br)cc2[nH]ncc12 |r|
N[C@H]1CCCC[C@H]1CNc1cc(Br)cc2[nH]ncc12 |r|
c1c(cc(c2c1[nH]nc2)NC[C@@H]3CCCC[C@@H]3Cl)Br
Cl[C@@H]1CCCC[C@@H]1CNc1cc(Br)cc2[nH]ncc12 |r|
O[C@H](C1CCCCC1)c1cn2cncc2cc1Cl |r|
Cn1cc(-c2ccc(NC(N)=O)cc2)c2ccc(F)cc12
CC1=C(CC(=O)c2sccc2Br)C(=O)c2ccccc2C1=O |c:1|
COc1ccccc1C(=O)CC(=O)c1ccc(C)cc1O
CC(C)Oc1ccccc1C(=O)CC(=O)c1ccc(C)cc1O
CC(C)CN(CC(C)C)c1ccc(cc1NC(=O)Nc1ccc(C)cc1)-c1ccccc1-c1nnn[nH]1
COc1ccc(cc1C(O)=O)-c1ccc(Oc2ccccc2C(C)(C)C)c(NC(=O)Nc2ccccc2F)c1
Cc1ccc(NC(=O)Nc2cc(cc3[C@@H]([C@H](Oc23)C=C)c2ccccc2)-c2ccccc2-c2nn[nH]n2)cc1 |r|
Cc1ccc(NC(=O)Nc2cc(cc3[C@H](c4ccccc4)C(Oc23)(C=C)C=C)-c2ccccc2-c2nn[nH]n2)cc1 |r|
Cc1ccc(NC(=O)Nc2cc(cc3C(CCCOc23)c2ccccc2)-c2ccccc2-c2nc(=O)[nH]o2)cc1
Cc1ccc(NC(=O)Nc2cc(cc3C(CCCOc23)c2ccccc2)-c2ccccc2-c2nn[nH]n2)cc1
O\N=C(\Nc1ccc(F)c(Br)c1)c1nonc1NCCCc1nnc(NC(=O)Cc2ccc(O)cc2)s1
O[N+](=O)C1=CC2C(C=C1)n1c(nc3ccccc3c1=O)C2=O |c:7,t:3|
CN1CCN(CCc2ccc3nc4C(=O)C5C=C(F)C=CC5n4c(=O)c3c2)CC1 |c:19,t:16|
CN(C)CCc1ccc2nc3C(=O)C4C=C(F)C=CC4n3c(=O)c2c1 |c:17,t:14|
FC1=CC2C(C=C1)n1c(nc3ccc(CCN4CCOCC4)cc3c1=O)C2=O |c:5,t:1|
O[C@H](C[C@H]1c2ccccc2-c2cncn12)C1CCCCC1 |r|
COc1ccc2cc(-c3ccccc3)ncc2c1OC
COc1ccc2cc(-c3ccc(Br)cc3)ncc2c1OC
COc1ccc2cc(-c3ccc(F)cc3)ncc2c1OC
COc1ccc2cc(-c3ccc(C)cc3)ncc2c1OC
COc1ccc2cc(-c3ccc(C(C)(C)C)cc3)ncc2c1OC
COc1ccc(-c2cc3ccc(OC)c(OC)c3cn2)cc1
COc1ccc2cc(C34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)ncc2c1OC
COc1ccc2cc(-c3ccc4ncsc4c3)ncc2c1OC
COc1ccc2cc(-c3cc4ccccc4o3)ncc2c1OC
COc1ccc2cc(-c3cccnc3)ncc2c1OC
COc1ccc2cc(-c3cccs3)ncc2c1OC
Oc1ccc2cc(-c3ccc4c(c3)OCO4)ncc2c1
Oc1cccc2cc(-c3ccccc3)ncc12
COc1ccc2cc(-c3ccccc3)ncc2c1O
COc1ccc2cc(-c3ccc4c(c3)OCO4)ncc2c1O
COc1ccc2cc(-c3ccc(C)cc3)ncc2c1O
COc1ccc(-c2cc3ccc(OC)c(O)c3cn2)cc1
COc1ccc2cc(-c3ccc(F)cc3)ncc2c1O
COc1ccc2cc(-c3ccc(C(F)(F)F)cc3)ncc2c1O
COc1ccc2cc(-c3cccs3)ncc2c1O
COc1ccc2nc(-c3ccccc3)ncc2c1O
COc1ccc(-c2ncc3c(O)c(OC)ccc3n2)cc1
COc1ccc2nc(-c3ccccc3)ccc2c1O
COc1ccc(-c2ccc3c(O)c(OC)ccc3n2)cc1
COc1ccc2cc(-c3ccc(C(=O)Nc4ccccc4)cc3)ncc2c1O
COc1ccc2cc(-c3ccc(NC(=O)c4ccccc4)cc3)ncc2c1O
COc1ccc2cc(-c3ccc(NC(=O)c4ccc(F)cc4)cc3)ncc2c1O
COc1ccc2cc(-c3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3)ncc2c1O
COc1ccc2cc(-c3ccc(NC(=O)c4ccc(C)cc4)cc3)ncc2c1O
COc1cccc(C(=O)Nc2ccc(-c3cc4ccc(OC)c(O)c4cn3)cc2)c1
COc1ccc2cc(-c3ccc(NC(C)=O)cc3)ncc2c1O
COc1ccc2cc(-c3ccc(NC(=O)C(C)(C)C)cc3)ncc2c1O
COc1ccc2cc(-c3ccc(NC(=O)C(F)(F)F)cc3)ncc2c1O
COc1ccc2cc(-c3ccc(NS(C)(=O)=O)cc3)ncc2c1O
COc1ccc2cc(-c3ccc(NS(=O)(=O)C(F)(F)F)cc3)ncc2c1O
COc1ccc2cc(-c3ccc(NS(=O)(=O)C4CC4)cc3)ncc2c1O
COc1ccc2cc(-c3ccc(NS(=O)(=O)N4CCCCC4)cc3)ncc2c1O
COc1ccc2cc(-c3ccc(NC(=O)Nc4ccccc4)cc3)ncc2c1O
COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC