Compound Name

SMILES String

CC(=O)NCCNc1nc(\C=C\c2ccc(Cl)cc2)nc2cc3ccccc3cc12

CC(C)(C)OC(=O)CNc1nc(\C=C\c2ccc(Cl)cc2)nc2cc3ccccc3cc12

CC(C)(C)OC(=O)NCCNc1nc(\C=C\c2ccc(Cl)cc2)nc2cc3ccccc3cc12

CC(C)(C)c1ccc(cc1)-c1ncnc2c(CNC(N)=N)cccc12

CC(C)(C)c1nc2c(nc(N)[nH]c2=O)n1[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)C(O)C1O |r|

CC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)CCC[C@]21C |r|

CC1=CC(=O)c2c(O)cccc2C1=O |t:1|

CCCC(COc1ccc(F)c(C(N)=O)c1F)Nc1cccc(c1)C(F)(F)F

CCCCOC(=O)Nc1cc2nc([nH]c2cc1N(CC)CC)C1CCCCC1

CCCNC(=O)[C@H](Cn1cnc2c(Cl)nc(N)nc12)NC(=O)N[C@H](C)c1ccccc1

CCCNC(=O)[C@H](Cn1cnc2c(Cl)nc(N)nc12)NS(=O)(=O)c1ccc(C)cc1

CCCNC(=O)[C@H](Cn1cnc2c(Cl)nc(N)nc12)NS(C)(=O)=O

CCC[C@@H](CNc1ccc([N+]([O-])=O)c2nonc12)Oc1ccc(F)c(C(N)=O)c1F |r|

CCC[C@@H](COc1ccc(F)c(C(N)=O)c1F)Nc1ccc([N+]([O-])=O)c2nonc12 |r|

CCC[C@@H](COc1ccc(F)c(C(N)=O)c1F)Nc1cccc(c1)C(F)(F)F |r|

CCC[C@H](COc1ccc(F)c(C(N)=O)c1F)Nc1ccc([N+]([O-])=O)c2nonc12 |r|

CCC[C@H](COc1ccc(F)c(C(N)=O)c1F)Nc1cccc(c1)C(F)(F)F |r|

CCN(CC)CCCC(C)Nc1cc(N)nc2nc(-c3ccco3)c(nc12)-c1ccco1

CCN(CC)CCCC(C)Nc1cc(N)nc2nc(-c3cccs3)c(nc12)-c1cccs1

CCN(CC)c1cc2[nH]c(nc2cc1NC(=O)c1ccccc1)C1CCCCC1

CCOC(=O)Nc1cc(NC(C)CCCN(CC)CC)c2nc(-c3ccccc3)c(nc2n1)-c1ccccc1

CCOC(=O)Nc1cc(NC(C)CCCN(CC)CC)c2nc(-c3ccccn3)c(nc2n1)-c1ccccn1

CCOC(=O)Nc1cc(NC(C)CCCN(CC)CC)c2nc(-c3ccco3)c(nc2n1)-c1ccco1

CCOC(=O)Nc1cc(NC(C)CCCN(CC)CC)c2nc(-c3cccs3)c(nc2n1)-c1cccs1

CCOC(=O)Nc1cc(NC(C)CCCN(CC)CC)c2nc(C)c(C)nc2n1

CCOC(=O)Nc1cc(NC(C)CCCN(CC)CC)c2nc(CC)c(CC)nc2n1

CCOC(=O)Nc1cc(NCCCCN(CC)CC)c2nc(-c3ccccc3)c(nc2n1)-c1ccccc1

CCOC(=O)Nc1cc(NCCCCN(CC)CC)c2nc(-c3ccco3)c(nc2n1)-c1ccco1

CCOC(=O)Nc1cc(NCCN(C)C)c2nc(-c3ccccc3)c(nc2n1)-c1ccccc1

CCOC(=O)Nc1cc(NCCN(C)C)c2nc(-c3ccco3)c(nc2n1)-c1ccco1

CCOC(=O)Nc1cc(NCCN(C)C)c2nc(-c3cccs3)c(nc2n1)-c1cccs1

CCOC(=O)Nc1cc(NCCN(CC)CC)c2nc(-c3ccco3)c(nc2n1)-c1ccco1

CCOC(=O)Nc1cc(NCCN(CC)CC)c2nc(-c3cccs3)c(nc2n1)-c1cccs1

CCOC(=O)Nc1nc(NC(C)CCCN(CC)CC)c2N=C(C(Sc2n1)c1ccccc1)c1ccccc1 |c:21|

CCOC(=O)Nc1nc(NC(C)CCCN(CC)CC)c2nc(-c3ccccc3)c(nc2n1)-c1ccccc1

CCOC(=O)Nc1nc(NCCCCN(CC)CC)c2N=C(C(Sc2n1)c1ccccc1)c1ccccc1 |c:20|

CN(C)CCC(Oc1ccc(F)c(C(N)=O)c1F)c1cccc(c1)C(F)(F)F

CN(C)CCCNc1nc(\C=C\c2ccc(Cl)cc2)nc2cc3ccccc3cc12

CN(C)CCNc1nc(N)nc2ccc(C)cc12

CN(C)CCNc1nc(NCc2ccc(Cl)cc2)nc2ccc(C)cc12

CN(C)CCNc1nc(NCc2ccccc2)nc2ccc(C)cc12

CN(C)CCNc1nc(\C=C\c2ccc(Br)cc2)nc2ccc(C)cc12

CN(C)CCNc1nc(\C=C\c2ccc(Cl)cc2)nc2cc(ccc12)C(F)(F)F

CN(C)CCNc1nc(\C=C\c2ccc(Cl)cc2)nc2cc3ccccc3cc12

CN(C)CCNc1nc(\C=C\c2ccc(Cl)cc2)nc2ccc(Br)cc12

CN(C)CCNc1nc(\C=C\c2ccc(Cl)cc2)nc2ccc(C)cc12

CN(C)CCNc1nc(\C=C\c2ccc(Cl)cc2)nc2ccc(I)cc12

CN(C)CCNc1nc(\C=C\c2ccc(Cl)cc2)nc2ccc(cc12)-c1ccc2ccccc2c1

CN(C)CCNc1nc(\C=C\c2ccc(Cl)cc2)nc2ccc(cc12)-c1ccccc1

CN(C)CCNc1nc(\C=C\c2ccc(Cl)cc2)nc2ccc(cc12)-c1cccs1

CN(C)CCNc1nc(\C=C\c2ccc(Cl)cc2)nc2ccc(cc12)-c1ccncc1

CN(C)CCNc1nc(\C=C\c2ccc(Cl)cc2)nc2ccc(cc12)C(=O)c1ccccc1

CN(C)CCNc1nc(\C=C\c2ccc(Cl)cc2)nc2ccc(cc12)C1=CCCCC1 |t:28|

CN(C)CCNc1nc(\C=C\c2ccc(Cl)cc2)nc2cccc(C)c12

CN(C)CCNc1nc(\C=C\c2ccc(Cl)cc2)nc2ccccc12

CN(C)CCNc1nc(\C=C\c2ccc(I)cc2)nc2cc3ccccc3cc12

CN(C)CCNc1nc(\C=C\c2ccc(I)cc2)nc2ccc(C)cc12

CN(C)CCNc1nc(\C=C\c2ccc(cc2)C(C)(C)C)nc2ccc(C)cc12

CN(C)CCNc1nc(\C=C\c2ccc(cc2)C(F)(F)F)nc2ccc(C)cc12

CN(C)CCNc1nc(\C=C\c2ccc(cc2)N=[N+]=[N-])nc2cc3ccccc3cc12

CN(C)CCNc1nc(nc2ccc(C)cc12)-c1cc2ccccc2o1

CN(C)CCNc1nc(nc2ccc(C)cc12)-c1ccc(Cl)cc1

CN(C)CCNc1nc(nc2ccc(C)cc12)-c1ccc2ccccc2c1

CN(C)CCNc1nc(nc2ccc(C)cc12)-c1cccs1

CN(C)CCNc1nc(nc2ccc(C)cc12)C(=O)NCc1ccc(Cl)cc1

CN(C)CCOc1nc(\C=C\c2ccc(Cl)cc2)nc2cc3ccccc3cc12

CN1CCN(CC1)c1nc2c(nc(N)[nH]c2=O)n1[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)C(O)C1O |r|

COC(=O)CC1Cc2cc3cc(OC)c(c(O)c3c(O)c2C(=O)O1)-c1c(OC)cc2cc3CC(CC(=O)OC)OC(=O)c3c(O)c2c1O |(-7.16,-4.87,;-5.83,-5.64,;-4.49,-4.86,;-4.49,-3.32,;-3.16,-5.63,;-1.82,-4.86,;-.49,-5.62,;.84,-4.86,;2.16,-5.62,;3.49,-4.86,;4.83,-5.63,;6.16,-4.85,;7.5,-5.62,;7.5,-7.16,;6.16,-3.3,;4.82,-2.54,;4.82,-1,;3.49,-3.31,;2.16,-2.55,;2.16,-1.01,;.84,-3.32,;-.49,-2.54,;-.49,-1,;-1.82,-3.32,;7.48,-2.53,;7.47,-1,;6.13,-.23,;6.12,1.31,;8.8,-.22,;10.14,-.98,;11.46,-.21,;12.8,-.96,;14.12,-.18,;15.47,-.94,;16.8,-.16,;18.14,-.93,;18.15,-2.47,;19.47,-.15,;20.81,-.91,;15.48,-2.49,;14.14,-3.27,;14.15,-4.81,;12.81,-2.51,;11.48,-3.28,;11.49,-4.82,;10.15,-2.52,;8.82,-3.3,;8.83,-4.84,)|

COCCCNc1nc(\C=C\c2ccc(Cl)cc2)nc2cc3ccccc3cc12

COCCNc1nc(\C=C\c2ccc(Cl)cc2)nc2cc3ccccc3cc12

COCCNc1nc(\C=C\c2ccc(Cl)cc2)nc2ccc(C)cc12

COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O |w:12.11,5.4|

COc1cc(C\C=C(\Cl)Cc2cc(O)cc(O)c2)c(OC)cc1Cl

COc1cc2cc(-c3cccc(c3)-c3ccc(cc3)-c3ccccc3)[n+](C)c(C)c2cc1OC

COc1cc2cc(-c3cccc(c3)-c3ccc(cc3)C(C)(C)C)[n+](C)c(C)c2cc1OC

COc1cc2nc(\C=C\c3ccc(Cl)cc3)nc(NCCN(C)C)c2cc1OC

COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\N1CCCCC1

COc1ccc(F)c(C(N)=O)c1F

COc1ccc(cc1)-c1nc(NCCN(C)C)c2cc(C)ccc2n1

COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC

COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OCCCOc1ccc(Cl)cc1

COc1nc2c(nc(N)[nH]c2=O)n1[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)C(O)C1O |r|

CS(=O)(=O)N[C@@H](Cn1cnc2c(Cl)nc(N)nc12)C(=O)NCC=C

CSCCNc1nc(\C=C\c2ccc(Cl)cc2)nc2cc3ccccc3cc12

C[C@@H](NC(=O)N[C@@H](Cn1cnc2c(Cl)nc(N)nc12)C(=O)NCC=C)c1ccccc1

C[n+]1cc2c3OCOc3ccc2c2ccc3cc4OCOc4cc3c12

Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cn1cnc2c(Cl)nc(N)nc12)C(=O)NCC=C

Cc1ccc2nc(\C=C\c3ccc(Cl)cc3)nc(NCCNC(=O)OC(C)(C)C)c2c1

Cc1nc2c(nc(N)[nH]c2=O)n1[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)C(O)C1O |r|

Cc1nc2ccccc2n1C(=O)\C=C\c1ccc(Cl)cc1Cl

FC(F)(F)c1cccc(c1)-c1ccc(\C=C2\SC(=S)NC2=O)o1

NC(=N)c1ccc(cc1)-c1cc2ccc(cc2[nH]1)C(N)=N

NC(=O)c1c(F)ccc(OCCCc2cccc(c2)C(F)(F)F)c1F

NC(=O)c1c(F)ccc(OCCNc2cccc(c2)C(F)(F)F)c1F

NC(=O)c1c(F)ccc(OCCc2cccc(c2)C(F)(F)F)c1F

NC(=O)c1c(F)ccc(OCc2ccc(cc2)C(F)(F)F)c1F

NC(=O)c1c(F)ccc(OCc2cccc(Cl)c2)c1F

NC(=O)c1c(F)ccc(OCc2cccc(c2)C(F)(F)F)c1F

NC(=O)c1c(F)ccc(OCc2ccccc2C(F)(F)F)c1F

NC(=O)c1c(F)ccc(OCc2nc3cc(Cl)cnc3s2)c1F

NC(=O)c1cccc(OCCCc2cccc(Cl)c2)c1

NC(=O)c1cccc(OCCc2cccc(Cl)c2)c1

NC(=O)c1cccc(OCc2cccc(Cl)c2)c1

Nc1nc(Cl)c2ncn(C[C@H](NC(=O)Cc3ccccc3)C(O)=O)c2n1

Nc1nc(Cl)c2ncn(C[C@H](NC(=O)Nc3ccccc3)C(O)=O)c2n1

Nc1nc(Cl)c2ncn(C[C@H](NS(=O)(=O)c3ccccc3)C(O)=O)c2n1

Nc1nc2n([C@@H]3O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)C(O)C3O)c(Br)nc2c(=O)[nH]1 |r|

Nc1nc2n([C@@H]3O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)C(O)C3O)c(Cl)nc2c(=O)[nH]1 |r|

Nc1nc2n([C@@H]3O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)C(O)C3O)c(I)nc2c(=O)[nH]1 |r|

Nc1nc2n([C@@H]3O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)C(O)C3O)c(nc2c(=O)[nH]1)-c1ccccc1 |r|

Nc1nc2n([C@@H]3O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)C(O)C3O)c(nc2c(=O)[nH]1)N1CCCC1 |r|

Nc1nc2n([C@@H]3O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)C(O)C3O)c(nc2c(=O)[nH]1)N1CCOCC1 |r|

Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)C(O)C1O |r|

O=C\C=C\c1ccccc1

OCc1nc2cc(Cl)cnc2s1

Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O

Oc1cc(O)c2Oc3cc(C\C=C(Cl)/Cc4cc(O)c(Oc5cc(C\C=C(Cl)/Cc2c1)c(O)cc5Cl)c(O)c4)c(O)cc3Cl |t:11,25|

Oc1cc(O)cc(C\C(Cl)=C/Cc2cc(O)c(Cl)cc2O)c1

Oc1ccccc1Cc1c(O)c(Cc2ccccc2O)c2O[C@@H](CC(=O)c2c1O)c1ccccc1 |r|

Oc1ccccc1Cc1ccc(O)c(Cc2c(O)c(Cc3cc(Cc4ccccc4O)ccc3O)c3O[C@@H](CC(=O)c3c2O)c2ccccc2)c1 |r|

[#6]C([#6])([#6])c1ccc(cc1)-c1cccc(-[#6]\[#7]=[#6](\[#7])-[#7])c1

[H][C@@]12CCN(C[C@@H]1c1cc(nc(C)n1)-c1cccs1)[C@@H](CNC(=O)CCCC(O)=O)C2 |r|

[H][C@@]12CCN(C[C@@H]1c1cc(nc(n1)-c1ccncc1)C(CC)CC)[C@@H](CN)C2 |r|

[H][C@@]12CCN(C[C@@H]1c1cc(nc(n1)-c1ccncc1)C(CC)CC)[C@@H](CNCc1ccc(CO)o1)C2 |r|

[H][C@@]12CCN(C[C@@H]1c1cc(nc(n1)-c1ccncc1)C(CC)CC)[C@@H](CNCc1ccco1)C2 |r|

[I-].CC1CCN(CC1)c1cc(\C=C\c2ccc(cc2)N(C)C)[n+](C)c2ccccc12

[I-].CC1CCN(CC1)c1cc(\C=C\c2ccc(cc2)N(C)C)c2ccccc2[n+]1C

[I-].CCCCCNc1cc(\C=C\c2ccc(cc2)N(C)C)[n+](C)c2ccccc12

[I-].CN(C)c1ccc(\C=C\c2cc(N3CCCCC3)c3ccccc3[n+]2C)cc1

[I-].C[N+](C)(C)CCNc1nc(\C=C\c2ccc(Cl)cc2)nc2cc3ccccc3cc12

[O-]C(=O)C(F)(F)F.Cc1ccc2nc(\C=C\c3ccc(Cl)cc3)nc(NCC[NH3+])c2c1

[O-]C(=O)C(F)(F)F.Cc1ccc2nc(nc(NCC[NH3+])c2c1)C(=O)Nc1ccc(Cl)cc1

[O-]C(=O)C(F)(F)F.[NH3+]CCNc1nc(\C=C\c2ccc(Cl)cc2)nc2cc3ccccc3cc12