Compound Name

SMILES String

Brc1ccc(NC(=O)C2CCCN2C(=O)Oc2ccccc2)cc1

C(C[n+]1ccccc1)C[n+]1ccccc1

C(Nc1ccc2OCOc2c1)c1ccncc1

C(c1nn2c(nnc2s1)-c1ccncc1)c1ccccc1

C(c1nnc2sc(nn12)-c1ccc2OCCOc2c1)n1nnc2ccccc12

C(c1nnc2sc(nn12)-c1ccco1)n1nnc2ccccc12

C(c1nnc2sc(nn12)-c1ccncc1)c1ccccc1

CC(=C)C(=O)Nc1cccc(c1)C1=NOC2(C[C@H](N(C2)C(=O)c2ccc(Cl)cc2)C(N)=O)C1 |t:13|

CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)C=Cc2ccco2)cc1 |w:18.18|

CC(=O)NCCN=C(C)c1sc2ccccc2c1O |w:6.5|

CC(=O)Nc1ccc(NC(=O)CSc2ccc(nn2)-c2ccco2)cc1

CC(=O)Nc1ccc(cc1)C(=O)CSc1ncn(n1)-c1ccccc1

CC(=O)Nc1cccc(NC(=O)CSc2ccc(nn2)-c2ccco2)c1

CC(=O)OC(C[N+]1(C)CCCCCC1)c1ccccc1

CC(=O)c1c(C)cc(C)c(CSc2nc(C)cc(=O)[nH]2)c1C

CC(=O)c1cc([nH]c1N1CCOCC1)-c1ccccc1

CC(=O)c1ccc(NC(=O)C2CCCNC2=O)cc1

CC(=O)c1cccc(NC(=O)CCc2nnc3ccc(NCc4ccco4)nn23)c1

CC(=O)n1c2ccccc2c2n(C)c3ccccc3c12

CC(C)(C#CCCCCC#CC(C)(C)[N+](C)(C)C)[N+](C)(C)C

CC(C)(C)NC(=O)CN(C(=O)CCN1CCCc2ccccc12)C(C)(C)C

CC(C)(C)c1ccc(cc1)C(=O)Nc1cccc2ncccc12

CC(C)C(NC(=O)c1ccccc1)C(=O)NC1=NCCS1 |t:17|

CC(C)C(NC(=O)c1cccs1)C(=O)NC1=NCCS1 |t:16|

CC(C)C(OC(=O)c1ccco1)C(=O)NCc1ccco1

CC(C)C1=NC(=O)NC2CCCCC12 |t:3|

CC(C)CN(C1CCS(=O)(=O)C1)C(=O)COC(=O)c1ccc2SCC(=O)Nc2c1

CC(C)C[C@H](NC(=O)C1CN(C(=O)C1)c1ccc2OCOc2c1)C(=O)NCc1ccco1

CC(C)NC(=O)C(C)N1CCN(CC1)S(=O)(=O)c1ccc2ccccc2c1

CC(C)OC(=O)C1C(NC(=O)N=C1C)c1ccco1 |c:11|

CC(C)OC(=O)Nc1sc(NS(=O)(=O)c2ccccc2)nc1C

CC(C)OCCCNC(=O)c1sc(=S)n(C)c1N

CC(C)Oc1ccc(OCCSc2nc3ccccc3n2CC(O)=O)cc1

CC(C)[N+](C)(C)CC#CC(O)(c1ccccc1)c1ccccc1

CC(C)c1ccc(OC(=O)c2cccc(c2)S(=O)(=O)N2CCN(C)CC2)cc1

CC(C)n1c(SCC=C)nc2n(C)c(=O)[nH]c(=O)c12

CC(C=Cc1ccco1)=NNC(=O)Cc1cccs1 |w:9.10,2.1|

CC(Oc1ccc(C)cc1C)C(=O)Nc1ccc2n(C)c(=O)n(C)c2c1

CC1(C)Cc2c(CS1)c([nH]c(=O)c2C#N)-c1ccco1

CC1(C)Oc2ccc3ccc(=O)oc3c2C(CN=O)=C1Cl |c:20|

CC1=C(C(NC(=O)N1CCCCCC(O)=O)c1ccccc1)C(=O)OCc1ccccc1 |t:1|

CC1=C\C(C=C(Br)C1=O)=C(\c1cc(C)c(O)c(Br)c1)c1ccccc1S([O-])(=O)=O |t:1,4|

CC1C2C(C)N(C)C(=O)N(C)C2N(C)C(=O)N1C

CC1C=C(C)CC2C1C(=O)N(CCC[N+](C)(C)C)C2=O |t:2|

CC1CC(C)(C)NC(=S)S1

CC1CC(C)=CC(C)C1CN(CCC[N+](C)(C)C)C(=O)Nc1ccccc1 |c:4|

CC1CCCCN1C(=O)Cn1nnc(n1)-c1cccnc1

CC1CCN(CC1)C(=O)CSc1nncn1-c1ccccn1

CC1CCN(Cc2c(O)c(Cl)cc3c(C)cc(=O)oc23)CC1

CCC(=O)N1C(C)Cc2cc(ccc12)S(=O)(=O)NCc1ccco1

CCC(C)(C)n1nnnc1CN(Cc1ccco1)Cc1cc2cc3OCOc3cc2[nH]c1=O

CCC(N(C)C)c1nnc(SCCNCCO)n1CCN1CCOCC1

CCC(OC(=O)CC1Sc2ccccc2NC1=O)C(=O)NCC1CCCO1

CCC(SCC(=O)OC)C(=O)Nc1nnc(s1)C(C)C

CCCCCn1c2CCCc2c(=N)c2ccccc12

CCCCCn1ccc(=N)cc1

CCCCN1C(=O)\C(=C2/SC(=NC2=O)N2CCCCC2)c2ccccc12 |c:10|

CCCC[n+]1ccn(c1)-c1nc2c(cccc2n1C)[N+]([O-])=O

CCCCc1c(O)nc(SCCN(C)C)n(-c2ccccc2)c1=O

CCCCn1c2CCCc2c(=N)c2ccccc12

CCCNC(=O)NCCc1c(C)[nH]c2ccccc12

CCCSc1nnc(NC(=O)Nc2ccccc2)s1

CCCc1cc(=O)[nH]c(SCC(=O)Nc2nonc2N)n1

CCCn1c2CCCc2c(=N)c2CCCc12

CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1cc(ccc1Cl)S(=O)(=O)N1CCN(CC)CC1

CCN(CC)C(=O)CC(c1ccc2OCOc2c1)c1c(OC)cc(OC)c2ccc(=O)oc12

CCN(CC)C(=O)c1ccc(NC(=O)c2cc(ccc2Cl)S(=O)(=O)N2CCN(CC)CC2)cc1

CCN(CC)CCCN=C1N[C@H](C(C(=O)OC)=C(C)N1CC)c1ccccc1 |w:8.7,t:16|

CCN(CC)Cc1c(O)ccc2c(C)c(CC(=O)OC)c(=O)oc12

CCN(c1c(C)n(C)n(-c2ccccc2)c1=O)S(C)(=O)=O

CCN1C(=O)CC(S\C1=N/c1ccccc1OC)C(=O)Nc1ccc(F)cc1

CCN1C(=O)CC(S\C1=N/c1ccccc1OC)C(=O)Nc1ccc(cc1)C(O)=O

CCN1C(C)=C(C)S\C1=C1/SC(=S)N(CC)C1=O |t:4|

CCN1C(C)=C([C@@H](N=C1NCC(C)C)c1cccc(c1)C(F)(F)F)C(=O)OC |c:4,7|

CCN1C(C)=C([C@@H](N=C1NCC=C)c1cccc(c1)C(F)(F)F)C(=O)OC |c:4,7|

CCN1C(C)=C([C@@H](N=C1NCC=C)c1ccccc1)C(=O)OC |c:4,7|

CCN1C(C)=C([C@@H](N=C1NCCOC)c1cccc(F)c1)C(=O)OC |c:4,7|

CCN1C(C)=C([C@@H](N=C1NCCc1ccccn1)c1cccc(F)c1)C(=O)OC |c:4,7|

CCN1C(C)=C([C@@H](NC1=NCC(C)C)c1cccc(F)c1)C(=O)OC |w:9.10,c:4|

CCN1C(NCCc2cccnc2)=N[C@H](C(C(=O)OC)=C1C)c1ccccc1 |c:13,20|

CCN1CCN(CC1)c1nc2ccccc2nc1C(C#N)C(=O)OCc1ccccc1

CCN1CCc2c(C1)c(NCCO)nc(N1CCOCC1)c2C#N

CCN1CCc2c(C1)c(NCCO)nc(NCc1ccccc1)c2C#N

CCN1CSC(=S)N(Cc2ccc(OC)cc2)C1

CCN1[C@H](C)[C@H]([C@@H](N=C1NCc1cc(OC)c(OC)c(OC)c1)c1ccccc1)C(=O)OC |c:7|

CCN1[C@H](C)[C@H]([C@H](CCc2ccccc2)N=C1NCCOC)C(=O)OC |c:16|

CCNc1cc2oc(=O)c(CN3CCOCC3)c(C)c2cc1C

CCOC(=O)C(C)Sc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1

CCOC(=O)C(CC)Sc1nc2n(C)c(=O)[nH]c(=O)c2n1CCc1ccccc1

CCOC(=O)C1CCCN(C1)C(=O)c1ccccc1SCCOC

CCOC(=O)C1SC2(CC1(O)c1c(C)cc(C)nc1O2)C(F)(F)F |TLB:12:11:8:6.5,THB:3:5:8:19.11.18|

CCOC(=O)CC1=C(C(C(C#N)C(=N)O1)c1ccc(C)o1)C(=O)OCC |t:6|

CCOC(=O)CNc1nnc(SCC(=O)OCC)[nH]c1=O

CCOC(=O)COc1ccc(Br)cc1C=C1SC(N)=NC1=O |w:14.14,c:19|

CCOC(=O)CSc1nc(nc2ccccc12)C1CC1

CCOC(=O)CSc1nc2n(C)c(=O)[nH]c(=O)c2n1C\C=C(\C)Cl

CCOC(=O)Cc1c(Sc2ccccc2)c2cc(C)ccc2n1C

CCOC(=O)Cc1c(Sc2ccccc2)c2ccccc2n1C

CCOC(=O)N1CCC(CC1)NC(=O)c1cccc2CN(C(=O)c12)c1ccc(OC)cc1

CCOC(=O)N1CCN(CC1)C(=O)CSCc1nc(oc1C)-c1ccccc1F

CCOC(=O)c1c(N)sc2CS(=O)(=O)CCc12

CCOC(=O)c1c2CCCc2c(=S)sc1N

CCOC(=O)c1ccc(NC(=O)Cc2sc3ncnn3c2O)cc1

CCOC(=O)c1ccc2Sc3ccccc3C(=O)N(C)c2c1

CCOC(=O)c1ccc2Sc3ccccc3C(=O)N(CC)c2c1

CCOC(=O)c1ccc2[n+](CC)c(C)n(CCO)c2c1

CCOC(=O)c1ccccc1N1C(=O)CSC1=S

CCOC(=O)c1sc(=S)n(c1N)-c1ccc2OCOc2c1

CCOC(=O)c1sc(=S)n(c1N)-c1cccc(OC)c1

CCOCC(=O)Nc1nc2ccc(C)cc2s1

CCOCC(=O)Nc1nnc(COc2ccc(Cl)cc2)s1

CCOc1cc(ccc1OCCO)C1C2C(=O)CCCC2=NC2=C1C(=O)CCC2 |c:22,24|

CCOc1ccc(NC(=O)C2CCCN2C(=O)Oc2ccccc2)cc1

CCOc1ccc2c(c1)N([O-])C1=C(CCCC1)[N+]2=O |t:12|

CCOc1ccc2nc(SCC(=O)NC(=O)NCc3ccco3)[nH]c2c1

CCOc1ccccc1C(=O)N1CCN=C1SCc1cccnc1 |c:15|

CCOc1ccccc1C1C(C#N)C(=O)NC(SCC=C)=C1C#N |c:21|

CCOc1ccccc1\N=C1/SCCCN1C

CCSc1sccc1C1C(C#N)C(=N)N(C2=C1C(=O)CCC2)c1cccnc1 |c:16|

CC[N+](C)(CC)CCCC(N=O)C(O)(c1ccccc1)c1ccccc1

CCc1c(C)sc(NC(=O)c2cc(on2)C2CC2)c1C#N

CCc1c(C)sc(NC(=O)c2ccco2)c1C(=O)N1CCOCC1

CCc1cc(C(=O)c2ccccc2OC)c(N)s1

CCc1cc2c(occ(-c3nc4ccccc4n3C)c2=O)c(CN2CCCCC2C)c1O

CCc1ccc(NS(=O)(=O)c2ccc(C)c(c2)C(=O)N2CCOCC2)cc1

CCc1nnc(NC(=O)CSc2ccc(nn2)-c2ccco2)s1

CCn1c(C)[n+](CC(O)COCC2CCC=CC2)c2ccccc12 |c:15|

CCn1c(C)cc(=S)c2ccccc12

CCn1c(CSc2nccn2C)nc2cc(ccc12)C(O)=O

CCn1c(N)c(sc1=S)C(=O)NC1CCCCC1

CCn1c(SCC(=O)NCc2ccccc2)nnc1C(CO)NC(=O)c1ccccc1

CCn1c(SCC(=O)NN=C\C=C/c2ccco2)nc2ccccc12

CCn1c2c(OC)ccc(OC)c2sc1=NC(=O)c1ccc(cc1)-n1c(O)ccc1O |w:15.17|

CCn1c2cc(Br)c(NC(=O)C(C)c3ccccc3)cc2n(CC)c1=O

CCn1c2ccccc2c2nnc(SCc3ccc(o3)C(=O)OC)nc12

CCn1nc(NC(C)=O)c2cc3cccc(C)c3nc12

CN(C(=O)C1CCN(CC1)C(=O)c1cccs1)c1ccccc1

CN(C)C(=O)c1cc2c(nc3c(C)cccn3c2=O)n1C

CN(C)CCNc1c2CCCc2nc2ccccc12

CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)\C=C\c2ccco2)ccc1C

CN(C)c1nc2SCC(C#N)n2c(=O)n1

CN(CC(=O)NC(=O)NCc1ccco1)CC(=O)Nc1ccccc1Cl

CN(Cc1cccc(Cl)c1)C(=O)C1CSC2(C)CCC(=O)N12

CN(c1ccccc1C)S(=O)(=O)c1nnc(NC(=O)c2ccco2)s1

CN1C(=O)SC(Nc2ccccc2C(O)=O)C1=O

CN1C(=S)O\C(C1=O)=C1/C=CC=CN1C |c:10,12|

CN1CC(O)(c2ccccc2)[N+]2=C1CCCCC2 |c:12|

CN1CCN(CC1)C1=C(Cl)C(=O)N(CCc2ccccc2)C1=O |c:8|

CN1CCc2cccc-3c2[C@@H]1Cc1ccc(O)c(O)c-31

CN1CCn2cnc3ccccc3[c+]12

CN1Cc2c(CC1(C)C)c(C#N)c(SCc1ccccc1)nc2N1CCOCC1

CN1\C(Sc2ccccc12)=C\c1cccc[n+]1CCO

CN=c1scc(-c2cccs2)n1N=Cc1ccc(O)c(O)c1O |w:12.13,1.0|

CNc1cccccc1=S

COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCCCO)=N[C@H]1CCc1ccccc1 |c:4,22|

COC(=O)C1=C(CCS1)NC(=O)c1ccc(C)c(C)c1 |t:4|

COC(=O)CCCCCCCCC(O)C[N+]1(C)CCOCC1

COC(=O)Nc1nnc(s1)-c1ccncc1

COC(=O)c1[nH]c2ccccc2c1Sc1ccccc1

COC(=O)c1c(NC(=O)\C=C\c2ccco2)sc2CCCc12

COC(=O)c1c(NC(=O)c2ccc(C)o2)sc2CCCCCc12

COC(=O)c1c(Sc2ccccc2)c2ccccc2n1C

COC(=O)c1ccc2c(c1)nc(sc2=O)N1CCC(CC1)C(N)=O

COC(=O)c1sc(=S)n(c1N)-c1cc(F)ccc1F |(7.74,5.44,;6.84,4.2,;7.47,2.79,;9,2.63,;6.56,1.55,;5.02,1.55,;4.54,.08,;3.08,-.39,;5.79,-.82,;7.04,.08,;8.5,-.39,;5.79,-2.36,;7.12,-3.13,;7.12,-4.67,;8.46,-5.44,;5.79,-5.44,;4.46,-4.67,;4.46,-3.13,;3.12,-2.36,)|

COC(=O)c1sc(=S)sc1C(=O)OC

COCCN1C(NCCCOC(C)C)=N[C@H](C(C(=O)OC)=C1C)c1ccccc1 |c:13,20|

COCCN1CN(c2nc3ccccc3nc12)S(=O)(=O)c1ccccc1

COCc1ccc(cc1)C(=O)OCC(=O)Nc1ccc(cc1OC)[N+]([O-])=O

COc1c(F)c(F)c(-c2csc(N)n2)c(F)c1F

COc1cc(C)cc(C(O)=O)c1C1C(=O)C(=O)c2c(O)cccc2C1=O

COc1cc(C=NNC(=O)c2ccccc2O)ccc1OCC(=O)Nc1ccccc1

COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1

COc1cc(NC(=O)CSc2ccc(nn2)-c2ccco2)cc(OC)c1

COc1cc(OC)c2C(=O)CC(Oc2c1O)c1ccccc1

COc1cc([CH+][N-]NC(=O)c2ccc(O)cc2)ccc1OCC(=O)Nc1cccc(c1)[N+]([O-])=O

COc1cc([CH+][N-]NC(=O)c2ccccc2)ccc1OCC(=O)Nc1ccc(cc1)[N+]([O-])=O

COc1cc([CH+][N-]NC(=O)c2ccccc2O)ccc1OCC(=O)Nc1ccc(cc1)[N+]([O-])=O

COc1cc(\C=C2/SC(=O)N(C2=O)c2cccc(Cl)c2)cc(c1O)[N+]([O-])=O

COc1cc(\C=C\c2cccc[n+]2C)ccc1OCC(=O)Nc1ccccc1C

COc1cc(\C=N/NC(=O)c2ccccc2O)ccc1OCC(=O)Nc1ccc(C)c(C)c1

COc1cc(\C=N\NC(=O)c2ccc(Cl)cc2)ccc1Oc1ccc(cn1)[N+]([O-])=O

COc1cc(cc(OC)c1OC)-c1nc(c(o1)N1CCOCC1)S(=O)(=O)c1ccc(C)cc1

COc1cc(ccc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1)[N+]([O-])=O

COc1cc(ccc1NC(=O)COC(=O)c1ccc(cc1)N1CCCC1=O)[N+]([O-])=O

COc1cc(ccc1NC(=O)COC(=O)c1ccc2SCC(=O)Nc2c1)[N+]([O-])=O

COc1cc(ccc1O)C(=S)N1CCCC1

COc1cc(ccc1OCc1c(C)noc1C)C(=O)NC1=NCCS1 |t:22|

COc1cc2CCN(C(c3ccccc3O)c2cc1OC)c1cc(O)n(c1O)-c1ccccc1

COc1cc2\C(C(=O)N3c2c(c1)C(C)=CC3(C)C)=C1\SC(NC(C)=O)=NC1=O |c:15,27|

COc1ccc(C(=O)OCC(=O)Nc2ccc(cc2OC)[N+]([O-])=O)c(O)c1

COc1ccc(C)cc1-n1nnnc1SCn1nnc2ccccc2c1=O

COc1ccc(CC2C(=O)N(C)C(=O)N(C)C2=O)c(OC)c1

COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)o2)cc1

COc1ccc(CCNC(=O)CSc2ccc(nn2)-c2ccco2)cc1

COc1ccc(CCNC(=O)c2sc(=S)n(C)c2N)cc1

COc1ccc(CN=Nc2nc(O)c(CC(O)=O)s2)cc1OCc1ccc(Cl)cc1Cl |w:8.8|

COc1ccc(Cl)cc1NC(=O)CN(C1CCCCC1)C(=O)c1ccco1

COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1

COc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccccc2[N+]([O-])=O)c(OC)c1

COc1ccc(NC(=O)C2CC(=O)N(C)\C(S2)=N\c2ccccc2OC)cc1

COc1ccc(NC(=O)C2CCCN2C(=O)Oc2ccccc2)cc1

COc1ccc(NC(=O)CSc2ccc(nn2)-c2ccco2)c(OC)c1

COc1ccc(NC(=O)CSc2ccc(nn2)-c2ccco2)cc1OC

COc1ccc(NC(=O)CSc2nc(O)c(Cc3ccccc3)c(=O)[nH]2)cc1

COc1ccc(NC(=O)CSc2nnc(-c3ccccc3C)n2N)cc1

COc1ccc(NC(=O)Cc2sc3ncnn3c2O)cc1

COc1ccc(N\C(C)=[N+](/C)CCNS(=O)(=O)c2ccc(Cl)cc2)cc1Cl

COc1ccc(OC)c(NC(=O)CSC2=NCCS2)c1 |t:14|

COc1ccc(OC)c(NC(=O)CSc2ccc(nn2)-c2ccco2)c1

COc1ccc(OC)c(c1)N1CC(O)(c2cccs2)[N+]2=C1SCCC2 |c:21|

COc1ccc(OC)c(c1)S(=O)(=O)N1CCCCC1C(=O)N1CCN(CC1)c1ccccn1

COc1ccc(\C=C2\N(C)C(=O)CNC2=O)cc1

COc1ccc(cc1)-c1nnc(Nc2nc3c(OC)cccc3s2)o1

COc1ccc(cc1)C(=O)C[N+]1(C)CCOCC1

COc1ccc(cc1)C(=O)NC1(N=C2SCCN2C1=O)C(F)(F)F |t:13|

COc1ccc(cc1)C(=O)N\N=C/c1ccc(OCC(=O)Nc2ccc(C)c(C)c2)c(OC)c1

COc1ccc(cc1)C(=O)Nc1cccc2ncccc12

COc1ccc(cc1)C(CC(=O)N1CCCC(C)C1)c1c(OC)cc(OC)c2c(cc(=O)oc12)-c1ccccc1

COc1ccc(cc1)C(CC(=O)N1CCCCC1)c1c(OC)cc(OC)c2c(cc(=O)oc12)-c1ccccc1

COc1ccc(cc1)C1=Nc2nnnn2C(C1)c1ccc(F)cc1 |t:9|

COc1ccc(cc1)N1C2=C(CC3=C1CCCC3=O)C(=O)CCC2 |c:10,13|

COc1ccc(cc1)N1Cc2cccc(C(=O)N3CCN(CC3)C(=O)c3ccco3)c2C1=O

COc1ccc(cc1)N1Cc2cccc(C(=O)NC(C)CCc3ccco3)c2C1=O

COc1ccc(cc1)S(=O)(=O)NCc1ccc2n(C)c(C)cc2c1

COc1ccc(cc1)S(=O)(=O)Nc1ccc(O)c2ccccc12

COc1ccc(cc1)\N=C1/SC(CC(=O)N1C)C(=O)Nc1ccc(F)cc1

COc1ccc(cc1NC(=O)C(C)OC(=O)c1ccc(NC(N)=O)cc1)[N+]([O-])=O

COc1ccc(cc1NC(=O)C(C)OC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)[N+]([O-])=O

COc1ccc(cc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1)[N+]([O-])=O

COc1ccc(cc1NC(=O)COC(=O)c1ccccc1C(=O)c1ccccc1)[N+]([O-])=O

COc1ccc-2c(Cc3sc(NC(C)=O)nc-23)c1

COc1ccc2=NC(=O)C(NNC(=O)Cc3cccs3)=c2c1 |c:20,t:5|

COc1ccc2[nH]c3c([nH]c(=S)n(CCCCC(=O)N4CCC(CC4)C(N)=O)c3=O)c2c1

COc1ccc2nc(N3CCCCC3)c(cc2c1)C#N

COc1cccc(C(=O)NC2=NCCS2)c1OC |t:10|

COc1cccc(CNC(=O)CSc2ccc(nn2)-c2ccco2)c1

COc1cccc(NC(=O)c2ccc[n+](C)c2)c1

COc1cccc(\C=C2\NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1OCc1cccc(c1)C(O)=O

COc1cccc(c1)-c1nc(=S)c2CCCCc2n1CCCO

COc1cccc(c1)-c1nc(CSCC(=O)NCC2CCCO2)c(C)o1

COc1cccc(c1)\N=C1/SC(CC(=O)N1C)C(=O)Nc1ccc(F)cc1

COc1cccc2cc(oc12)-c1cc(=O)oc2ccc(O)cc12

COc1ccccc1-n1c(N)c(sc1=S)C(N)=O |(3.08,-2.9,;4.41,-2.13,;5.75,-2.9,;5.75,-4.44,;7.08,-5.21,;8.41,-4.44,;8.41,-2.9,;7.08,-2.13,;7.08,-.59,;5.84,.32,;4.37,-.16,;6.31,1.78,;7.85,1.78,;8.33,.32,;9.79,-.16,;5.41,3.03,;6.03,4.44,;3.87,2.87,)|

COc1ccccc1C(=O)NCCn1ccc2ccccc12

COc1ccccc1CCNC(=O)CSc1ccc(nn1)-c1ccco1

COc1ccccc1N(CCC#N)C(=O)COC(=O)c1cccn1C

COc1ccccc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1

COc1ccccc1NC(=O)c1cc[n+](C)cc1

COc1ccccc1OCC(=O)NCCNC(=O)COc1ccccc1OC

COc1ccccc1OCC(=O)Sc1ccc(C)cc1

COc1ccccc1\N=C1/SC(CC(=O)N1C)C(=O)Nc1ccc(F)cc1

COc1ccccc1\N=C1/SC(CC(=O)N1C)C(=O)Nc1ccccc1

COc1ccccc1\N=C1/SCCCN1C

CS(=O)(=O)N(Cc1ccccc1)c1ccc(cc1)C(=O)NCCSCc1ccco1

CS(=O)(=O)N1CCN(CC1)C(=O)C(Sc1ccccc1)c1ccccc1

CS(=O)(=O)c1ccc2nc(NC3(N=C4SCCN4C3=O)C(F)(F)F)sc2c1 |t:12|

CS(=O)(=O)c1ccccc1C(=O)Nc1cccc2ncccc12

CSc1nc2oc3CSC(C)(C)Cc3c2c2nncn12

C[C@H](NC(=O)c1ccco1)C(=O)Nc1cccc(c1)[N+]([O-])=O

C[N+]1(C)[C@H]2CC[C@@H]1CC(C2)OC(=O)C(c1ccccc1)c1ccccc1

C[N+]1(C)[C@H]2CC[C@@H]1CC(C2)OC(=O)[C@@H](CO)c1ccccc1

C[N+]1(CC(O)c2ccccc2)CCCCCC1

C[N+]1(CC2COC3(CCCCC3)O2)CCCCC1

C[N+]12CCCCC1[C@@H](CO)CCC2

C[n+]1ccc(cc1)-c1ccncc1

C[n+]1ccccc1\C=C1/Sc2ccccc2N1CCO

C[n+]1ccccc1\C=C\c1ccc(F)c(F)c1

C[n+]1cnn2CC3(COC3)CSc12

C\C=C\COC(=O)c1[nH]c2CC(CC(=O)c2c1C)c1ccco1

Cc1c(NC(=O)Oc2ccccc2)sc(=S)n1C

Cc1cc(=O)[nH]c(SCn2nnc3ccccc3c2=O)n1

Cc1cc(Br)ccc1SCC(=O)OCC(=O)NCc1ccco1

Cc1cc(C)c2cc3n(ccc3cc2n1)C1OC[C@H](O)[C@H](O)[C@H]1O

Cc1cc(C)n2cc(CSc3nnc(N)s3)nc2n1

Cc1cc(C)nc(Nc2nc(=O)c3ccccc3s2)n1

Cc1cc(C)nc(SCNC(=O)c2ccccc2)n1

Cc1cc(Cl)ccc1NC(=O)C1CCN(CC1)C(=O)c1cccs1

Cc1cc(NC(=O)CSC2=NCCS2)no1 |t:9|

Cc1cc(NC(=O)CSc2nc(=O)cc(N)n2-c2cccc(C)c2)no1

Cc1cc2c(CCCC2=O)n1-c1ccc(C)cc1

Cc1cc2cc(CN3C(=O)c4ccccc4C3=O)ccc2n1C

Cc1cc2cc(CNC(=O)Cc3cccs3)ccc2n1C

Cc1cc2cc(CNC(=O)Nc3ccc(Cl)c(Cl)c3)ccc2n1C

Cc1cc2cc(CNC(=O)Nc3ccccc3)ccc2n1C

Cc1cc2cc(CNC(=O)c3ccc(Br)o3)ccc2[nH]1

Cc1cc2cc(CNC(=O)c3ccc(cc3)S(=O)(=O)N3CCOCC3)ccc2[nH]1

Cc1cc2cc(CNC(=O)c3ccc4OCOc4c3)ccc2n1C

Cc1cc2cc(CNC(=O)c3cccs3)ccc2n1C

Cc1ccc(C(N)=S)c(C)c1

Cc1ccc(C)c(NC(=O)C2CCN(CC2)C(=O)c2cccs2)c1

Cc1ccc(NC(=O)C2CCCN2C(=O)Oc2ccccc2)cc1

Cc1ccc(NC(=O)C2CCN(CC2)C(=O)c2cccs2)c(C)c1

Cc1ccc(NC(=O)C2CCN(CC2)C(=O)c2cccs2)cc1

Cc1ccc(NC(=O)CC2SC3=NCCN3C2=O)cc1 |t:11|

Cc1ccc(NC(=O)CN2C(=O)N\C(=C\c3ccccc3OCc3cccc(c3)C(O)=O)C2=O)cc1

Cc1ccc(NC(=O)CSC(N)=O)cc1Cl

Cc1ccc(NC(=O)Cc2sc(=O)n(c2O)-c2ccccc2)cc1

Cc1ccc(OCC(=O)NN=C\C=C\c2ccco2)cc1

Cc1ccc(cc1)C(=O)Nc1nc2ccccc2c(=O)s1

Cc1ccc(cc1)C(=O)Nc1nnc(CC(=O)NN=Cc2ccc(O)c(O)c2)s1 |w:18.18|

Cc1ccc(cc1)N(CC(N)=O)C1SC(=O)N(Cc2ccccc2)C1=O

Cc1ccc(cc1)S(=O)(=O)\N=C1\C=C(C2C(=O)CC(C)(C)CC2=O)C(=O)c2ccccc12 |t:13|

Cc1ccc(o1)C(=O)OCC(=O)NC1CCCCC1

Cc1ccc[n+](CC(=O)c2ccccc2)c1

Cc1cccc(NC(=O)C(NS(=O)(=O)c2ccc3NC(=O)CCc3c2)c2ccccc2)n1

Cc1cccc(NC(=O)CN2C(=O)N\C(=C/c3ccccc3OCc3ccc(cc3)C(O)=O)C2=O)c1

Cc1cccc(NC(=O)CSC(N)=O)c1C

Cc1cccc(NC(=O)CSc2ccc(nn2)-c2ccco2)c1

Cc1cccc(NC(=O)CSc2ccc(nn2)-c2ccco2)c1C

Cc1cccc(NC2(N=C3SCCN3C2=O)C(F)(F)F)n1 |t:8|

Cc1cccc(c1)C(=O)Nc1ccc(cc1C)S(=O)(=O)N1CCOCC1

Cc1cccc2nc(CSCc3ccco3)cn12

Cc1ccccc1NC(=O)C1CCN(CC1)C(=O)c1cccs1

Cc1ccccc1NC(=O)CN1C(=O)N\C(=C/c2ccccc2OCc2ccc(cc2)C(O)=O)C1=O

Cc1ccccc1NC(=O)CSc1ccc(nn1)-c1ccco1

Cc1ccccc1SCC(=O)N1CCN(CC1)c1ccc(cn1)C(F)(F)F

Cc1ccccc1SCC(=O)NC1CCOC1=O

Cc1ccccc1\C=C\c1cccc[n+]1C

Cc1cccn2c1nc1n(CCOCCO)c(=N)c(cc1c2=O)C(=O)NCc1ccco1

Cc1nc2cc(ccc2s1)C(O)=O

Cc1nc2ccc(NC(=O)C3COc4ccccc4O3)cc2s1

Cc1nnc(NC(=O)CSc2ccc(nn2)-c2ccco2)s1

Cc1nnc(s1)N1C(c2ccco2)c2c(oc3ccccc3c2=O)C1=O

Cc1sc(NC(=O)CSc2nc(C)cc(n2)C(F)(F)F)nc1O

Cl.CC12CCCCN1CCCc1c2[nH]c2ccccc12

Clc1ccc(CNC2=CC(=O)CC(C2)c2ccco2)cc1 |t:7|

Clc1ccc(NC(=O)C2CCN(CC2)C(=O)c2cccs2)cc1

Clc1ccc(cc1)C(=O)CCC(=O)OCC(=O)NCc1ccco1

Clc1ccc(cc1)C(=O)C[n+]1ccccc1

Clc1ccc(cc1)C(=O)N1CCSCC1

Clc1ccc(cc1)C(=O)Nc1cccc2ncccc12

Clc1ccc(cc1)C(=S)N1CCOCC1

Clc1ccccc1C(=O)Nc1cccc2ncccc12

Clc1ccccc1NC(=O)C1CCN(CC1)C(=O)c1cccs1

Cn1c(CC(=O)Nc2ccc(F)cc2)c(Sc2ccccc2)c2ccccc12

Cn1c(SCC(=O)N2CCOCC2)nnc1-c1cccc(NC(=O)c2ccccc2)c1

Cn1c(SCC(=O)NC(C)(C)C)nnc1-c1cccc(NC(=O)c2ccccc2F)c1

Cn1c2ccc(\C=C(\C#N)c3ccc(F)cc3)cc2n(C)c1=O

Cn1c2ncc(Cl)cc2[nH]c1=O

Cn1ccccc1=Nc1cccc[n+]1C

Cn1ccnc1P(=S)(N1CCOCC1)c1nccn1C

FC(F)(F)c1cc(=O)oc2cc(OC(=O)C(Cc3ccccc3)NC(=O)OCc3ccccc3)ccc12

Fc1ccc(NC(=O)C2CCCN2C(=O)Oc2ccccc2)cc1

Fc1ccc(cc1)-n1c(SCC(=O)NCc2ccco2)nc2CCSc2c1=O

Fc1ccc(cc1)N1CCN(CC1)C(=O)CCS(=O)(=O)c1ccc(Br)cc1

Fc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2ccc3OCCOc3c2)o1

Fc1ccccc1NC(=O)CSC1=NCCS1 |t:13|

N=C1C(C#N)C(C#N)(C#N)C2CCCC(N3CCCCC3)=C12 |t:21|

N=c1c(cc2c(nc3ccccn3c2=O)n1CC1CCCO1)C(=O)NCc1ccco1

NC(=O)CN(C1SC(=O)N(Cc2ccccc2)C1=O)c1ccccc1

NC(=O)OCCSc1nnc(o1)-c1cccc(c1)C(N)=S

NC(=O)SCC(=O)Nc1ccc(Cl)c(Cl)c1

NC(=O)c1ccsc1NC(=O)CSc1nc2ccccc2c(=O)n1CCCO

NC(=S)c1ccc(o1)C(N)=S

NC(=S)n1[n-]c(c(N=[NH+]c2cccc(c2)[N+]([O-])=O)c1=O)-c1ccc(cc1)[N+]([O-])=O |w:7.6|

Nc1ccc(cc1)C(=O)Nc1cccc2ncccc12

Nc1cccc2C(=O)N(C(=O)c12)c1ccccc1

Nc1nc(-c2ccco2)c(s1)-c1ccco1

Nc1sc(=S)c2CCCCc2c1C#N

O=C(CC(Sc1ccccc1)c1cccs1)c1ccco1

O=C(CN1CCN(CC1)S(=O)(=O)\C=C\c1ccccc1)NC(=O)NCc1ccco1

O=C(CNC(=O)C1CCCCC1)NC1=NCCS1 |t:14|

O=C(COC(=O)CCc1c[nH]c(=O)[nH]1)Nc1ccccc1

O=C(CSc1ccc(nn1)-c1ccco1)N1CCCCCC1

O=C(CSc1ccc(nn1)-c1ccco1)NCCc1ccccc1

O=C(CSc1ccc(nn1)-c1ccco1)NCc1ccccc1

O=C(CSc1ccc(nn1)-c1ccco1)Nc1ccccc1

O=C(CSc1ccc2OCCOc2c1)N(CCC#N)c1ccccc1

O=C(CSc1ccc2nnc(-c3ccccc3)n2n1)N1CCCCC1

O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)NCC1CCCO1

O=C(CSc1nc2ccccc2o1)c1cc2ccccc2oc1=O

O=C(CSc1nccc(=O)[nH]1)N1CCCc2ccccc12

O=C(CSc1ncn(n1)-c1ccccc1)Nc1ccc2OCCOc2c1

O=C(CSc1ncn(n1)-c1ccccc1)c1cccs1

O=C(CSc1ncnc2ccccc12)NCc1ccco1

O=C(CSc1nncc2ccccc12)N1CCOCC1

O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)C1CN(C(=O)C1)c1ccc2OCCOc2c1

O=C(NC12CC3CC(CC(C3)C1)C2)c1cnccn1 |TLB:2:3:6:10.8.9,THB:8:7:4:10.9.11,8:9:6.7.12:4,11:9:6:12.3.4,11:3:6:10.8.9|

O=C(NC1=NCCS1)c1cccs1 |t:3|

O=C(NC1=NCCS1)c1csc2ccccc12 |t:3|

O=C(NCc1ccco1)C1c2ccccc2Oc2ccccc12

O=C(NNC1=c2ccccc2=NC1=O)c1cc(n[nH]1)-c1cccs1 |c:4,11|

O=C(Nc1ccc2ncccc2c1)c1ccccc1

O=C(Nc1ccccc1)C1CCN(CC1)C(=O)c1cccs1

O=C(Nc1ccccc1N1CCCC1)c1cc2ccccc2o1

O=C1CSC(=S)N1c1cccnc1

O=C1N(CC2=CCS(=O)(=O)C2)C(=O)c2ccccc12 |t:4|

O=c1[nH]c(-c2ccco2)c2CCCCc2c1C#N

O=c1[nH]c(CN2CCc3ccccc3C2)nc2ccccc12

O=c1[nH]c2cc3OCOc3cc2cc1CN(Cc1nnnn1CC1CCCO1)C1CCCC1

O=c1oc2c3CCCN4CCCc(cc2s1)c34

OC(=O)C1CSC(N1)c1ccncc1

OC(=O)CCC(N1C(=S)S\C(C1=O)=C1/C(=O)Nc2ccccc12)C(O)=O

OC(=O)CSc1cc(O)n(c1O)-c1ccc(Cl)c(Cl)c1

OC(=O)CSc1nc(cc(-c2ccc(Cl)cc2)c1C#N)-c1cccs1

OC(=O)c1ccc(cc1)N=NCc1cc2OCOc2cc1[N+]([O-])=O |w:9.9|

OC(=O)c1ccc2N[C@H]([C@H]3CC=C[C@H]3c2c1)c1ccccn1 |c:11|

OC(=O)c1ccc2SC(N3CCCC3)C(=O)Nc2c1

OC(=O)c1cccc(c1)S(=O)(=O)Nc1ccc2OCOc2c1

OC(Cn1c2ccccc2n(CCN2CCCC2)c1=N)c1ccco1

OCC1OC(OC(CCc2ccccc2)CC(O)=O)C(O)C(O)C1O

OCCCN1C(=O)C2=C(SCCS2)C1=O |t:7|

OCCCn1c(SCC(=O)NCc2ccccc2)nc2ccccc2c1=O

OCCSC(CC(=O)c1cccs1)c1ccc2OCOc2c1

OS(=O)(=O)CCCN1\C(Sc2ccccc12)=C1\SC(=S)N(CC=C)C1=O

Oc1c(CC(=O)Nc2ccccc2)sc(=O)n1-c1ccccc1

Oc1ccc(C=NN(c2ccccc2)c2ccccc2)c(O)c1O |w:6.6|

Oc1ccc(C=NNC(=O)C(=O)NN=Cc2ccc(O)cc2O)c(O)c1 |w:6.6,13.12|

Oc1ccc(C=NNP(=S)(c2ccccc2)c2ccccc2)c(O)c1O |w:6.6|

Oc1ccc(CN2CCCc3ccccc23)c2cccnc12

Oc1ccc(cc1)C(=O)NN=Cc1ccc(OCC(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1 |w:10.10|

Oc1ccc(cc1)N1CCN(CC(=O)Nc2cc(ccc2Cl)S(=O)(=O)N2CCOCC2)CC1

Oc1ccc(cc1NC(=O)c1cccc(c1)C(=O)Nc1cc(ccc1O)[N+]([O-])=O)[N+]([O-])=O

Oc1ccccc1C(=O)NN=Cc1ccc(OCC(=O)Nc2ccccc2)cc1

Oc1ccccc1C=N[n+]1ccccc1 |w:8.9|

Oc1ccccc1N1CCN(CC1)C(=O)CNC(=O)c1ccc2OCOc2c1

Oc1nc(SCC(=O)Nc2ccccc2)[nH]c(=O)c1Cc1ccccc1

S=C(N1CCOCC1)c1ccc(cc1)N1CCOCC1

S=c1[nH]c2CCCCCCc2cc1C#N

[#8]-[#6](=O)-[#6]-[#6]-[#7]-1-[#6](=S)-[#16]\[#6](-[#6]-1=O)=[#6]-1\[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-1

[H]C12CC3([H])CC([H])(C1)CC(C2)(C3)C(=O)NCC(=O)NC1=NCCS1 |t:23,TLB:5:3:11:6.9.8,THB:2:3:9:1.11.8,5:6:11:3.12.2|

[H]C12CC3([H])CC([H])(C1)CC(C2)(C3)S(=O)OCC[N+]1(C)CCOCC1 |TLB:8:6:12:1.11.2,8:1:12:6.9.5,THB:2:1:9:3.12.5|

[H]C12CC3([H])CC([H])(C1)CC(CC(=O)NN=Cc1ccc[n+](C)c1)(C2)C3 |w:15.15,TLB:8:1:25:6.9.5,8:6:25:1.24.2,THB:5:6:24:3.25.2|

[H]C12CCC([H])(CC(C1)OC(=O)c1ccco1)[N+]2(C)C

[I-].[H][C@]12C[C@]34C(O)C1[C@@]1([H])CC([H])([C@]3([H])N(C)c3ccccc43)[N+]2(CCCC)[C@H](O)[C@H]1CC |TLB:24:23:4.13.3:7.8.10,31:30:2.7:11.10,3:2:11.10:28.30,5:7:11.10:28.30,28:23:4.13.3:7.8.10,THB:29:28:2.7:11.10,13:11:2.7:28.30|

[O-]S(=O)(=O)CCC[n+]1ccc(Oc2ccccc2)cc1

c1cncc(c1)-c1nnc(nn1)-c1cccnc1

c1nc2nc3ccccc3nc2[nH]1