Compound Name

SMILES String

Brc1ccc2ncnc(NCc3ccccc3)c2c1

Brc1cccc(c1)-c1nc2c3ccccc3ccn2c1CC1CCCCC1

C(Cc1ccccc1)Nc1nc(cs1)-c1c[nH]c2ccccc12

C1CC(CCN1)c1cc(n[nH]1)-c1cccc2ccccc12

C=CCNc1nc(cs1)-c1c[nH]c2ccccc12

CC(=NNC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccc(o1)[N+]([O-])=O |w:2.2|

CC(=O)Oc1c(Cl)cc(N(C(C)=O)S(=O)(=O)c2ccccc2)c2ccccc12

CC(C)(C)c1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)NCc1cccnc1

CC(C)COc1ccc(CSCCNC(=S)Nc2ccccc2)cc1

CC(C)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3cncn3)(O2)c2ccc(Cl)cc2Cl)cc1 |r|

CC(C)OC(=O)CN1C(=O)C(=O)c2ccccc12

CC(C)Oc1ccc(OCCCN2CCCCCC2)cc1

CC(C)c1ccc(NC(=O)C2Cc3c(O2)nccc3-c2ccc(Cl)cc2)cc1

CC(C)c1ccc(NC(=O)N2CCN(CC2)c2ccc(cc2)C(C)=O)cc1

CC(C)c1ccc(cc1)-c1cc(C(=O)N2CCOCC2)c2cc(Br)ccc2n1

CC(C)n1cc(CN2CCCC(C2)C(=O)Nc2cccc(c2)-c2cc3ccccc3[nH]2)cn1

CC(Cc1ccccc1)Nc1nc(cs1)-c1c[nH]c2ccccc12

CC1CCCN(C1)S(=O)(=O)c1ccc(cc1)C(=O)Nc1sc2CN(C)CCc2c1C(N)=O

CC1CCCN(CCCNC(=O)c2nn(C)c-3c2CSc2ccccc-32)C1

CCC(C)Nc1nc(cs1)-c1c[nH]c2ccccc12

CCC(N1CCN(CC1)c1nc2ccccc2s1)c1nnnn1Cc1cccs1

CCCCCNCC(=O)Nc1cccc(c1)C(=O)Nc1cccc(c1)C(F)(F)F

CCCCCOc1ccc(NC(=O)C(=O)NCC2CCCN2CC)cc1

CCCCCOc1ccc(cc1)C(C)=NNC1=NCCN1 |w:14.15,t:17|

CCCCN(C)CCNC(=O)c1cc(nc2ccc(cc12)S(=O)(=O)N1CCC(C)CC1)-c1cccnc1

CCCCN1CCc2c1nc1ccc(Br)cc1c2N

CCCC[n+]1ccn(c1)C1=C([N-]S(=O)(=O)c2ccc(Br)cc2)C(=O)c2ccccc2C1=O |c:10|

CCCn1c2ccccc2n(CC(=O)c2ccc(Cl)c(Cl)c2)c1=N

CCCn1c2ccccc2n(CC(=O)c2ccc(Cl)cc2)c1=N

CCN(CC)CCn1c2ccccc2n(CC(=O)c2ccc(C)cc2)c1=N

CCN1CCN(CC(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(CC)cc2)CC1

CCOC(=O)NN=Cc1ccc(s1)[N+]([O-])=O |w:6.5|

CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCC(=O)NC2CCN(Cc3ccccc3)CC2)c1C

CCOc1ccc(NC(=O)c2ccc(F)c(c2)S(=O)(=O)N2CCN(CC2)c2ccccn2)cc1

CCOc1ccc(cc1)-n1cc(C(=O)N2CCCCCC2)c2cc(OC)c(OC)cc2c1=O

CCOc1ccc(cc1)N1CC(CC1=O)C(=O)N1CCN(CC1)c1ccccn1

CCc1ccc(cc1)C(CNC(=O)c1ccc2c(c1)[nH]c(=S)n(-c1ccccc1F)c2=O)N(C)C |(24.51,-3.12,;23.18,-3.89,;21.85,-3.11,;20.51,-3.88,;19.18,-3.1,;19.19,-1.56,;20.52,-.8,;21.85,-1.57,;17.86,-.79,;16.52,-1.55,;15.19,-.78,;13.85,-1.54,;13.85,-3.08,;12.52,-.77,;12.52,.84,;11.13,1.63,;9.75,.81,;9.75,-.73,;11.13,-1.56,;8.41,-1.5,;7.08,-.73,;5.75,-1.5,;7.08,.81,;5.75,1.58,;4.41,.81,;3.08,1.58,;3.08,3.12,;4.41,3.89,;5.75,3.12,;7.08,3.89,;8.41,1.58,;8.41,3.12,;17.86,.75,;19.2,1.52,;16.53,1.53,)|

CCc1cccc2c(c[nH]c12)-c1csc(NC(C)COC)n1

CCc1cccc2c(c[nH]c12)-c1csc(NC)n1

CCc1cccc2c(c[nH]c12)-c1csc(NCC=C)n1

CCc1cccc2c(c[nH]c12)-c1csc(NCCOC)n1

CCc1nc2ccc(cn2c1N(C)Cc1cc2ccccc2s1)C(=O)NC1CCN(Cc2ccccc2)CC1

CCn1c2ccccc2n(CC(=O)c2ccc(Cl)c(Cl)c2)c1=N

CCn1c2ccccc2n(CC(=O)c2ccc(Cl)cc2)c1=N

CCn1cc(CN2CCC(CC2)C(=O)Nc2cccc(c2)-c2cccc(Cl)c2)c(C)n1

CN(C)CCCNC(=O)\C=C\c1ccc(OCc2c(F)cccc2Cl)cc1

CN(C)CCCNS(=O)(=O)c1ccc(NC2CCCCCC2)c(c1)[N+]([O-])=O

CN(C)CCCNc1nc(nc2sc3CCCCc3c12)-n1nc(C)cc1C

CN1CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)Nc1sccc1C#N

CN1CCN(CC1)c1ccc(cc1NC(=O)\C=C\c1ccc(OC(F)F)cc1)S(=O)(=O)N1CCCCC1

CN1CCN(CC1)c1ncnc2n(cnc12)[C@H]1CN(Cc2ccc(cc2)-c2ccccc2)C[C@@H](CO)O1

CNc1nc(cs1)-c1c[nH]c2ccccc12

COCCN1CCC(CNCc2cn(nc2-c2ccccc2)-c2cc(C)ccc2C)C1

COCCNc1nc(NCCOc2ccccc2)c2sc(cc2n1)-c1ccccc1

COc1cc(CNC(=O)Nc2nc(cs2)C(N)Cc2ccc(Cl)cc2)cc(OC)c1OC

COc1cc(CNCCN(C)C)ccc1OCc1c(F)cccc1Cl

COc1cc(\C=C\C(=O)Nc2nc3ccc(cc3s2)S(=O)(=O)NC(C)C)cc(OC)c1OC

COc1cc(\C=C\C)ccc1OCCCNC1CCCC1

COc1cc2[nH]c3c(nc4SCCCn4c3=O)c2cc1OC

COc1ccc(CN2CCC(CC2)C(=O)Nc2ccc(Oc3cccnc3)cc2)c(C)c1C

COc1ccc(Cc2nc(no2)-c2ccc(NC(=O)c3cccnc3)cc2)cc1

COc1cccc(c1)C(=O)Cn1c2ccccc2n(C)c1=N

COc1ccccc1NC(=O)Nc1nc(cs1)C(N)Cc1ccccc1

CS(=O)(=O)c1ccc(Nc2nc(cs2)C(N)Cc2ccc(Cl)cc2)cc1

Cc1cc(Br)ccc1OCCCCNC(C)(C)C

Cc1cc(NC2=CC(=O)C(=O)c3ccccc23)no1 |t:5|

Cc1cc(NCc2ccccn2)n2ncc(-c3ccc(Cl)cc3)c2n1

Cc1ccc(NC(=O)c2ccc(s2)[N+]([O-])=O)cc1S(=O)(=O)N1CCOCC1

Cc1cccc(CN2CCC(CNC(=O)Nc3ccc(F)c(Cl)c3)CC2)c1

Cc1cccc(NC(=S)N(CCCN2CCCC2)Cc2cccn2Cc2ccc(Cl)cc2)c1

Cc1cccc(\C=C2\Sc3ccc(cc3NC2=O)C(=O)NCCN2CCCC2)c1

Cc1ccnc(c1)-n1c(C)nc2ccccc2c1=O

Cc1cncn1CCc1nc2c3ccccc3nc(SCC(=O)Nc3cccc(Cl)c3)n2n1

Cc1sc2nc(C)nc(SCC(=O)Nc3cc(cc(c3)C(N)=O)C(N)=O)c2c1C

Clc1ccc(cc1)C(=O)Cn1c2ccccc2n(CC=C)c1=N

Clc1ccc(cc1Cl)C(=O)Cn1c2ccccc2n(CC=C)c1=N

Clc1ccc(cc1Cl)C(=O)Cn1c2ccccc2n(CCN2CCCC2)c1=N

Clc1ccc(cc1Cl)C(=O)Cn1c2ccccc2n(CCN2CCOCC2)c1=N

Clc1ccc(cc1Cl)C(=O)Cn1c2ccccc2n(Cc2ccccc2)c1=N

Cn1c2ccccc2n(CC(=O)c2ccc(Br)cc2)c1=N

Cn1c2ccccc2n(CC(=O)c2ccc(Cl)c(Cl)c2)c1=N

Cn1c2ccccc2n(CC(=O)c2ccc(Cl)cc2)c1=N

Cn1c2ccccc2n(CC(=O)c2ccc(F)cc2)c1=N

Cn1nc(N)c2cn(C3O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]3O)c3ncnc1c23

Fc1ccc2N(CCS(=O)(=O)c3ccccc3)C(=O)C(=O)c2c1

N#Cc1ccc(cc1)-c1nc2c3ccccc3ccn2c1CC1CCCCC1

NC(C1CCCCC1)c1csc(Nc2cc(Oc3ccccc3)ncn2)n1

O=C(NCCN1CCCC1)c1ccc2nc(-c3ccccc3)c(nc2c1)-c1ccccc1

O=C(Nc1sccc1C#N)c1ccc2ncsc2c1

O=C(Nc1sccc1C#N)c1cccc(c1)-n1cnnn1

OCCCn1cnc2Oc3c(ccc4ccccc34)C(c3ccccc3)c2c1=N

Oc1c(Cl)c(N=Cc2ccco2)c(O)c2ccccc12 |w:5.4|

[O-][N+](=O)c1ccc(\C=N\NC(=O)CNC(=O)c2ccccc2)s1

[O-][N+](=O)c1ccc(\C=N\NC(=O)CNC(=O)c2ccccc2Cl)s1

[O-][N+](=O)c1ccc(s1)C(=O)Nc1cccc2ccccc12

[O-][N+](=O)c1ccc(s1)C(=O)Nc1ccccc1F

[O-][N+](=O)c1ccccc1C(=O)Oc1ccc(cc1)\[NH+]=C1\[C-](C(=O)c2ccccc2C1=O)[n+]1n[n-]c2ccccc12

c1cncc(c1)-c1nnc(nn1)-c1cccnc1