Compound Name

SMILES String

CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12

CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1

Fc1ccc(CN2CCN(CC2)c2nc3ccccc3n3cccc23)cc1

Clc1ccc2c(c1)nc(N1CCN(Cc3ccc4OCOc4c3)CC1)c1cccn21

CN1CCN(CC1)c1nc2cc(ccc2n2cccc12)C(F)(F)F

C(N1CCN(CC1)c1nc2ccc3ncccc3c2n2cccc12)c1ccccc1

Clc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c3cccn3c2c1

C=CCN1CCN(CC1)c1nc2sccc2n2cccc12

C1CN(CCN1)c1nc2ccsc2n2cccc12

C(N1CCN(CC1)c1nc2ccsc2n2cccc12)c1ccccc1

Clc1ccc2c(c1)nc(N1CCN(Cc3ccccc3)CC1)c1cccn21

COc1ccc2c(c1)nc(N1CCN(Cc3ccc(F)cc3)CC1)c1cccn21

Cc1ccnc2c1nc(N1CCN(Cc3ccccc3)CC1)c1cccn21

C1CN(CCN1)c1nc2cccnc2n2cccc12

COc1ccc2nc(N3CCN(Cc4ccc(F)cc4)CC3)c3cccn3c2n1

C(Oc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c3cccn3c2n1)c1ccccc1

Cc1ccc2c(c1)nc(N1CCN(Cc3ccc(F)cc3)CC1)c1cccn21

C1CN(CCN1c1ccccc1)c1nc2cccnc2n2cccc12

Fc1ccc(CN2CCN(CC2)c2nc3cc(Cl)ccc3n3cccc23)cc1

Fc1ccc(CN2CCN(CC2)c2nc3sccc3n3cccc23)cc1

Cc1ccnc2c1nc(N1CCN(Cc3ccc(F)cc3)CC1)c1cccn21

COc1ccc2c(c1)nc(N1CCN(CCCCn3cccn3)CC1)c1cccn21

C=CCN1CCN(CC1)c1nc2cccnc2n2cccc12

Clc1ccc(CN2CCN(CC2)c2nc3cccnc3n3cccc23)c(Cl)c1

C(N1CCN(CC1)c1ncccc1-n1cccc1)c1ccccc1

Fc1ccc(CN2CCN(Cc3nc4ccccc4n4cccc34)CC2)cc1

C(N1CCN(CC1)c1nc2cccnc2n2cccc12)c1ccc2OCOc2c1

Fc1ccc(CN2CCN(CC2)c2nc3cccnc3n3cccc23)cc1

C1CN(CCN1)c1ccc2ccccc2n1

COc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c3cccn3c2n1

C(N1CCN(CC1)c1nc2ccc3ncccc3c2n2cccc12)c1ccc2OCOc2c1

C=CCN1CCN(CC1)c1nc2ccc3ncccc3c2n2cccc12

CN1CCN(CC1)c1nc2cccnc2n2cccc12

C(N1CCN(CC1)c1nc2ccccc2n2cccc12)c1ccccc1

C(N1CCN(CC1)c1nc2cccnc2n2cccc12)c1ccccc1

C(N1CCN(CC1)c1ccc2nc(N3CCN(Cc4ccccc4)CC3)c3cccn3c2n1)c1ccccc1

CCOC(=O)N1CCN(CC1)c1nc2cccnc2n2cccc12

CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12 |r,THB:9:7:4.3:1|

c1ccc(cc1)N2CCNCC2

COc1ccccc1N1CCNCC1

Clc1ccc(cc1)N1CCNCC1

COc1ccc(cc1)N1CCNCC1

NCCNC(=O)c1cccc(Cl)c1

C1CCN(CC1)c1ccc2ccccc2n1

CN(C)CCc1cccc(Cl)c1

NC(=N)[N-]\C(N)=[NH+]/c1cccc(c1)[N+]([O-])=O

[#7]\[#6](-[#7])=[#7]\c1ccc(Cl)cc1

C1CN(CCN1)c1ccc2ccccc2c1

NCCCc1cccc(Cl)c1

NC(=N)NCCc1ccccc1Cl

NC(=N)N=C(N)Nc1ccc(Cl)cc1 |w:3.2|

NC(=N)NC(N)=Nc1ccccc1 |w:6.6|

[#6]-[#8]-c1cccc(c1)\[#7]=[#6](\[#7])-[#7]

NC=Nc1cccc(Cl)c1 |w:1.0|

Clc1cccc(CC2=NCCN2)c1 |t:7|

NC(=O)Nc1cccc(Cl)c1

[#6]-c1cccc(c1)\[#7]=[#6](\[#7])-[#7]

CNCCc1cccc(Cl)c1

CN1CCN(CC1)c1cccc(I)n1

COc1ccccc1C1(O)CCNCC1

NC(=N)NC(=O)Nc1cccc(Cl)c1

[#7]\[#6](-[#7])=[#7]\c1cccc(Cl)c1

Cc1cccc(NC(N)=NC(N)=N)c1 |w:9.9|

NCCCCc1cccc(Cl)c1

[#7]\[#6](-[#7])=[#7]\c1cccc(c1)C(F)(F)F

[#7]\[#6](-[#7])=[#7]\c1ccc2ccccc2c1

CN1CCN(CC1)c1cccc(Cl)n1

NCCc1cccc(Cl)c1

[#7]\[#6](-[#7])=[#7]\c1cccnc1

COc1ccc(Cl)cc1NC(N)=NC(N)=N |w:12.13|

CN(C)C(=N)N=C(N)Nc1cccc(Cl)c1 |w:5.4|

C1CC(CCN1)c1ccccc1

NC(=N)N=C(N)Nc1ccc2ccccc2c1 |w:3.2|

COc1ccc(Cl)cc1N1CCNCC1

C[N+]1(C)CCN(CC1)c1cccc(Cl)c1

NC(=N)N=C(N)Nc1cccc(Cl)c1 |w:3.2|

NC(=N)Cc1cccc(Cl)c1

[#7]\[#6](-[#7])=[#7]\c1ccccn1

NCCCNc1cccc(Cl)c1

C1CN(CCN1)c1cccc2ccccc12

Cc1ccc(NC(N)=NC(N)=N)cc1Cl |w:8.8|

[#7]\[#6](-[#7])=[#7]\c1ccccc1

NC(=N)NCCc1ccc(Cl)cc1

NCCC(=O)Nc1cccc(Cl)c1

COc1ccc(N2CCNCC2)c(OC)c1

NC(=N)NCCc1cccc(Cl)c1

Clc1cccc(c1)N1CCNCC1

C[N+]1(C)CCN(CC1)c1cccc(c1)C(F)(F)F

CN1CCN(CC1)c1cccc(C)n1

Clc1cccc(n1)N1CCNCC1

FC(F)(F)c1cccc(c1)N1CCNCC1

NC(=N)NCc1cccc(Cl)c1

Cc1ccc(NC(N)=NC(N)=N)cc1 |w:8.8|

CN1CCN(CC1)c1ccc2ccccc2n1

NC(=N)N=C(N)Nc1ccccc1Cl |w:3.2|

COc1ccc(N2CCNCC2)c(C)c1

[#7]\[#6](-[#7])=[#7]\c1ccccc1Cl

C[C@@H]1CNC[C@H]2Cc3ccc(COCC4CC4)nc3N12

Clc1ccc(cc1)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:10.10,TLB:9:10:14.13:16.17,(9.34,-31.61,;10.67,-32.38,;10.67,-33.92,;12,-34.69,;13.35,-33.92,;13.34,-32.37,;12,-31.6,;14.68,-34.69,;16.01,-33.92,;14.68,-36.23,;16.02,-37,;16.46,-35.89,;16.53,-37.53,;15.18,-38.13,;14.9,-39.53,;16.27,-38.89,;17.81,-39.55,;18,-38.17,)|

O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccsc2c1 |wU:3.2,(28.02,-3.67,;28.02,-5.21,;29.36,-5.97,;30.69,-5.19,;30.68,-3.66,;32.02,-2.89,;33.36,-3.65,;33.36,-5.2,;32.03,-5.97,;31.15,-4.82,;31.97,-4.02,;26.69,-5.98,;26.7,-7.54,;25.35,-8.31,;24.02,-7.54,;22.56,-8.01,;21.65,-6.76,;22.56,-5.52,;24.03,-6,;25.35,-5.22,)|

O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1 |wU:3.2,(-5.16,-23.46,;-5.16,-25,;-3.82,-25.76,;-2.49,-24.99,;-2.5,-23.45,;-1.16,-22.68,;.18,-23.45,;.18,-24.99,;-1.15,-25.76,;-2.03,-24.61,;-1.21,-23.81,;-6.49,-25.78,;-7.83,-25.01,;-9.15,-25.79,;-10.62,-25.31,;-11.52,-26.55,;-10.62,-27.8,;-9.16,-27.33,;-7.82,-28.1,;-6.48,-27.33,)|

O=C(N[C@H]1CN2CCC1CC2)c1ccc2occc2c1 |wU:3.2,(-3.91,-15.15,;-3.91,-16.69,;-2.57,-17.45,;-1.24,-16.67,;-1.25,-15.14,;.09,-14.37,;1.43,-15.13,;1.43,-16.67,;.1,-17.45,;-.78,-16.3,;.04,-15.5,;-5.24,-17.46,;-5.23,-19.02,;-6.57,-19.79,;-7.91,-19.02,;-9.37,-19.49,;-10.28,-18.24,;-9.37,-17,;-7.9,-17.48,;-6.58,-16.7,)|

O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccoc2c1 |wU:3.2,(27.6,-12.86,;27.61,-14.4,;28.95,-15.16,;30.28,-14.39,;30.27,-12.85,;31.61,-12.08,;32.95,-12.85,;32.94,-14.39,;31.62,-15.16,;30.74,-14.01,;31.56,-13.22,;26.28,-15.18,;26.29,-16.73,;24.94,-17.5,;23.61,-16.73,;22.15,-17.2,;21.24,-15.96,;22.15,-14.71,;23.61,-15.19,;24.94,-14.41,)|

COC1CN(CCCOc2ccc(F)cc2)CCC1NC(=O)c1cc(Cl)c(N)cc1OC

CNC1(CNC(=O)c2cc(Cl)c(N)cc2OC)CCCC1

Nc1c2CCOc2c(cc1Cl)C(=O)NCCC12CCCN1CCC2

O=C(N[C@H]1CN2CCC1CC2)c1ccc(s1)-c1ccccc1 |wD:3.2,THB:2:3:9.10:7.6,(.22,-.91,;-.34,-2.35,;-1.87,-2.56,;-2.82,-1.34,;-3.11,.06,;-4.46,.67,;-4.4,2.31,;-3.94,1.19,;-4.2,-.71,;-5.74,-1.36,;-5.94,.02,;.62,-3.55,;.19,-5.03,;1.48,-5.9,;2.69,-4.94,;2.15,-3.49,;4.17,-5.36,;4.17,-6.88,;5.49,-7.67,;6.84,-6.91,;6.84,-5.36,;5.5,-4.59,)|

O=C(NC1CN2CCC1CC2)c1ccc(s1)-c1ccccc1 |THB:2:3:9.10:7.6,(5.48,-.12,;4.92,-1.57,;3.39,-1.79,;2.44,-.57,;2.15,.83,;.8,1.44,;.87,3.08,;1.32,1.96,;1.06,.07,;-.48,-.59,;-.68,.79,;5.88,-2.77,;5.46,-4.26,;6.74,-5.12,;7.95,-4.16,;7.41,-2.71,;9.43,-4.58,;9.43,-6.11,;10.76,-6.88,;12.1,-6.13,;12.1,-4.58,;10.77,-3.81,)|

O=C(NC1CN2CCC1CC2)c1ccc(s1)-c1cccs1 |THB:2:3:9.10:7.6,(5.22,-2.93,;4.66,-4.37,;3.13,-4.59,;2.18,-3.38,;1.89,-1.97,;.55,-1.36,;.61,.27,;1.06,-.84,;.8,-2.74,;-.74,-3.4,;-.94,-2.02,;5.62,-5.57,;5.2,-7.07,;6.49,-7.93,;7.69,-6.97,;7.16,-5.52,;9.18,-7.39,;9.64,-8.87,;11.18,-8.87,;11.66,-7.41,;10.43,-6.49,)|

C1c2cc(cnc2O[C@]11CN2CCC1CC2)-c1ccccc1 |wD:8.8,TLB:7:8:14.15:12.11,THB:0:8:14.15:12.11,(2.37,-1.18,;2.91,-2.63,;4.33,-3.19,;4.54,-4.71,;3.34,-5.67,;1.92,-5.1,;1.69,-3.58,;.41,-2.72,;.83,-1.24,;.55,.16,;-.81,.77,;-2.28,.12,;-2.08,-1.26,;-.54,-.59,;-.28,1.3,;-.74,2.41,;5.99,-5.27,;7.18,-4.31,;8.61,-4.87,;8.85,-6.41,;7.63,-7.37,;6.2,-6.8,)|

O=C(NC1CN2CCC1CC2)c1csc(c1)-c1ccccc1 |TLB:2:3:9.10:7.6,(13.39,-.1,;12.83,-1.54,;11.29,-1.76,;10.35,-.54,;10.06,.85,;8.72,1.46,;7.24,.81,;7.45,-.57,;8.99,.09,;9.23,1.98,;8.78,3.09,;13.78,-2.74,;15.32,-2.68,;15.86,-4.13,;14.64,-5.08,;13.36,-4.23,;14.7,-6.62,;16.05,-7.33,;16.12,-8.86,;14.82,-9.69,;13.45,-8.96,;13.39,-7.42,)|

C(Nc1cnc2O[C@@]3(Cc2c1)CN1CCC3CC1)c1cccnc1 |wD:7.6,TLB:6:7:16.17:14.13,THB:8:7:16.17:14.13,(5.74,-6.24,;5.52,-4.72,;4.08,-4.15,;2.87,-5.11,;1.44,-4.53,;1.22,-3.01,;-.07,-2.16,;.35,-.66,;1.88,-.62,;2.42,-2.06,;3.85,-2.63,;.05,.74,;-1.29,1.35,;-2.78,.7,;-2.57,-.69,;-1.02,-.03,;-.77,1.88,;-1.23,2.99,;7.18,-6.82,;7.39,-8.35,;8.84,-8.92,;10.04,-7.95,;9.81,-6.42,;8.38,-5.86,)|

O=C(NC1CN2CCC1CC2)c1cc2ccccc2s1 |THB:2:3:9.10:7.6,(2.61,.02,;2.05,-1.43,;.52,-1.65,;-.44,-.43,;-.73,.98,;-2.08,1.59,;-2.02,3.23,;-1.56,2.11,;-1.82,.21,;-3.37,-.45,;-3.58,.93,;3.01,-2.63,;2.59,-4.13,;3.87,-4.99,;4.09,-6.52,;5.52,-7.09,;6.74,-6.13,;6.52,-4.6,;5.09,-4.03,;4.55,-2.58,)|

O=C(NC1CN2CCC1CC2)c1csc(n1)-c1ccccc1 |TLB:2:3:9.10:7.6,(13.39,-.1,;12.83,-1.54,;11.29,-1.76,;10.35,-.54,;10.06,.85,;8.72,1.46,;7.24,.81,;7.45,-.57,;8.99,.09,;9.23,1.98,;8.78,3.09,;13.78,-2.74,;15.32,-2.68,;15.86,-4.13,;14.64,-5.08,;13.36,-4.23,;14.7,-6.62,;16.05,-7.33,;16.12,-8.86,;14.82,-9.69,;13.45,-8.96,;13.39,-7.42,)|

O=C(N[C@@H]1CN2CCC1CC2)c1ccc(s1)-c1ccccc1 |wU:3.2,THB:2:3:9.10:7.6,(.02,-.24,;-.55,-1.68,;-2.07,-1.9,;-3.03,-.69,;-3.31,.72,;-4.67,1.32,;-4.6,2.96,;-4.14,1.85,;-4.4,-.05,;-5.94,-.71,;-6.14,.67,;.41,-2.88,;-.02,-4.38,;1.27,-5.24,;2.49,-4.28,;1.95,-2.83,;3.96,-4.7,;3.96,-6.23,;5.29,-7,;6.62,-6.24,;6.64,-4.7,;5.29,-3.93,)|

C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)\C=C\c1ccc(Cl)cc1NC(C)=O