Compound Name

SMILES String

Brc1ccc(o1)C(=O)Nc1ccc2nn(nc2c1)-c1ccccc1

C(c1nnc2sc(nn12)-c1ccc2OCCOc2c1)n1nnc2ccccc12

C1CN(CCN1c1ccccn1)c1cnccn1

C=CCNc1nc(nc2ccccc12)N1CCCC1

CC(=C)Cn1c(COc2ccccc2)nnc1SCC(O)=O

CC(=NCc1ccco1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O |w:2.2|

CC(=O)NCCn1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2ccccc2c1=O

CC(=O)Nc1cccc(NC(=O)CSc2nnnn2Cc2ccccc2)c1

CC(=O)c1cccc(NC(=O)Nc2cccnc2)c1

CC(C)(C)CC(=O)Nc1nnc(s1)-c1cccs1

CC(C)(C)n1nnnc1C(N1CCN(CC1)c1ccccc1)c1cc2cc3OCOc3cc2[nH]c1=O

CC(C)(CO)NC(=O)C(c1ccccc1)c1ccccc1

CC(C)(O)P(C)(=O)c1ccccc1

CC(C)C(OC(=O)CN1C(=O)COc2ccccc12)C(=O)NC1CCCC1

CC(C)CC(=O)NCC(C)NC(=O)CC(C)C

CC(C)CNC(=O)COc1ccc2c3CCCc3c(=O)oc2c1

CC(C)Cn1c2nc3c(C)cccn3c(=O)c2cc(C#N)\c1=N/C(=O)c1ccc2OCOc2c1

CC(C)N1CCC2=C(C#N)C(=N)C(C#N)(C#N)C(C2C1)c1ccc(C)cc1 |c:6|

CC(C)NC(=O)C1CCN(CC1)c1nc(C)cc(n1)-c1ccccc1

CC(C)\N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc2cc1Nc1ccc(Cl)cc1

CC(C)c1ccc(cc1)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1

CC(C)c1nc(NCC2CCCO2)c(C#N)c2CC(C)(C)OCc12

CC(C)c1nc2oc3c(NCc4ccccn4)ncnc3c2c2CC(C)(C)OCc12

CC(NC(=O)c1cccc(c1)N1CCCC1=O)c1ccc2OCCOc2c1

CC(O)COc1ccc(cc1)C(N=O)c1ccccc1

CC(Oc1cc2oc(=O)cc(C)c2cc1Cl)C(O)=O

CC1(C)CC(=O)c2cc(OCC(=O)N3CCN(CC3)c3ccccc3F)ccc2O1

CC1(C)Cc2nc3sc4c([nH]cnc4=O)c3cc2CS1

CC1=C(C(C2C(=O)CCCC2=N1)c1ccncc1)C(=O)OCC1CCCO1 |c:11,t:1|

CC1CC(C)CN(CCCNC(=O)Cn2ncc3c2c2ccccc2oc3=O)C1

CC1CCN(CC1)C(=O)COc1ccc2oc(=O)cc(C)c2c1

CC1Cc2nc(SCC(=O)Nc3ccc4OCOc4c3)n(CCc3ccccc3)c(=O)c2S1

CCC(=O)N(Cc1cc2cc(OC)ccc2[nH]c1=O)c1cc(C)ccc1C

CCC(=O)Nc1cccc(NC(=O)CSc2nnnn2Cc2ccccc2)c1

CCC(=O)Nc1nnc(Sc2ccc(cc2)N(C)C)s1

CCC(=O)Oc1ccc2c(C)cc(=O)oc2c1C

CCC1(CC)NC(=O)N(CC(=O)c2ccc(Cl)s2)C1=O

CCCC(=O)Nc1ccc(cc1)N1CCN(CC1)C(=O)CCC

CCCCC(=O)Nc1ccc(cc1)C(N)=O

CCCCCn1c(SCC#N)nc2cc(ccc2c1=O)C(=O)NCC1CCCO1

CCCCNC(=O)c1ccc2nc(-c3ccco3)c(nc2c1)-c1ccco1

CCCN(CC(=O)c1cc(C)n(C)c1C)S(=O)(=O)c1cccc(c1)C(F)(F)F

CCCN(CCC)C(=O)c1ccc(cc1)-n1sc2ccccc2c1=O

CCCN(CCC)C(=O)c1cccc(c1)-n1sc2ccccc2c1=O

CCCN1C(=O)C(NC(C)=O)c2cc(OC)ccc12

CCCNC(=O)c1ccc(cc1)-n1sc2ccccc2c1=O

CCCNC(=O)c1cccc(c1)-n1sc2ccccc2c1=O

CCCNC(=O)c1ccccc1-n1sc2ccccc2c1=O

CCCOC(=O)Cc1n[nH]c(=O)[nH]c1=O

CCCc1nnc(NC(=O)CN2CCOCC2)s1

CCCn1c(C)nc2n(-c3ccc4OCCOc4c3)c3nc4ccccc4nc3c2c1=O

CCCn1c2nnc(SCC(=O)C(C#N)C(C)=N)n2c2ccccc2c1=O

CCN(CC)C(=O)c1ccc(cc1)-n1sc2ccccc2c1=O

CCN(CC)C(=O)c1cccc(c1)-n1sc2ccccc2c1=O

CCN(CC)C(=O)c1sc2nc([nH]c(=O)c2c1C)-c1ccccn1

CCN(CC)CCCN(Cc1cc2cc3OCCOc3cc2[nH]c1=O)C(=O)Nc1ccccc1

CCN(CC)CCCN(Cc1cc2cc3OCOc3cc2[nH]c1=O)C(=O)Nc1ccccc1OC

CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cccc3CN(CCOC)C(=O)c23)cc1

CCN(CC)c1ccc(C=Nn2c(=S)[nH]nc(C)c2=O)cc1 |w:10.10|

CCN(CC)c1nc2ccccc2n2cnnc12

CCN(CCNC(=O)C1CCN(CC1)c1nnc(s1)-n1cccc1)c1ccccc1

CCOC(=O)C(Cc1ccccc1)C(=O)Nc1nccs1

CCOC(=O)C1C(C(C(=O)OCC)=C(C)N=C1C)c1cc2ccc(C)cc2[nH]c1=O |c:15,t:12|

CCOC(=O)CC(=O)CSc1ccc2nnc(-c3ccc(C)cc3)n2n1

CCOC(=O)COc1ccc2nsnc2c1Cl

CCOC(=O)CSc1cc(=O)n(C)c2cc(Cl)ccc12

CCOC(=O)Cc1csc(n1)-n1sc2ccccc2c1=O

CCOC(=O)N1CCC(CC1)NC(=O)CSc1cc(=O)n(C)c2ccccc12

CCOC(=O)N1CCN(CC1)C(=O)CCc1c(C)nc2n(nc(C)c2c1C)-c1ccc(C)c(C)c1

CCOC(=O)N1CCN(CC1)C(=O)c1cn(CC)c2cc(N3CCN(C)CC3)c(F)cc2c1=O

CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCN(CC1)c1ccccn1

CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)c1C

CCOC(=O)c1c(C)c(C)sc1Nc1nc(C)c(s1)C(=O)NC

CCOC(=O)c1c(C)n(OCc2ccccc2)c2ccc3n([O-])[o+]nc3c12

CCOC(=O)c1c(CC(C)C)csc1NC=O

CCOC(=O)c1cc2c(cn1)[nH]c1ccccc21

CCOC(=O)c1cc2c(nc3c(C)cccn3c2=O)n(CCc2ccccc2)c1=N

CCOC(=O)c1cc2c(nc3ccccn3c2=O)n(C(C)C)\c1=N/C(=O)c1ccncc1

CCOC(=O)c1cc2c(s1)c1ccccc1n(C)c2=O

CCOC(=O)c1cc2nc(Nc3ccc(OC)cc3)sc2s1

CCOC(=O)c1cncc(NC(=O)c2ccccc2)c1

CCOC(=O)c1sc(Nc2nc3c(OC)cccc3s2)nc1C

CCOC(=O)c1sc2nc(SCC(=O)NCc3ccco3)n(Cc3ccccc3)c(=O)c2c1C

CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)CCc1ccc(OC)cc1

CCOc1cc2[nH]c(=O)n(Cc3ccc(cc3)C(=O)NCCOC)c(=O)c2cc1OCC

CCOc1ccc(cc1)-c1nnc(o1)-c1ccncc1

CCOc1ccc(cc1)N(CC(=O)NC1CCCC(C)C1C)S(=O)(=O)c1c(C)noc1C

CCOc1ccc(cc1)N(CC(=O)Nc1ccc(F)c(F)c1)S(=O)(=O)c1c(C)noc1C

CCOc1ccc(cc1)N1CC(CC1=O)C(=O)OC

CCOc1ccc(cc1OC)C(O)=O

CCOc1ccccc1OCC(=O)Nc1ccc(cc1)N1CCCCC1

CCOc1nc(ccc1-c1noc(n1)-c1ccc(OC)c(OC)c1)-c1ccccc1

CCOc1ncccc1C(=O)Nc1ccc2c(C)cc(=O)oc2c1

CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1c(C)n(C)n(-c2ccccc2)c1=O

CCc1cc(C(Cc2ccc3ccccc3n2)N=O)c(O)cc1O

CCc1cc2c(cc1OC(=O)N1CCOCC1)occ(-c1nc3ccccc3[nH]1)c2=O

CCc1cc2c(oc(C)c(-c3nc4ccccc4n3C)c2=O)c(CN2CCN(C)CC2)c1O |(15.91,3.9,;15.92,2.36,;14.59,1.58,;13.19,2.37,;11.82,1.55,;11.82,.01,;10.48,-.76,;9.15,.01,;7.82,-.76,;9.15,1.55,;7.82,2.32,;7.66,3.84,;6.16,4.16,;5.39,5.5,;3.85,5.5,;3.08,4.16,;3.85,2.83,;5.39,2.83,;6.42,1.69,;6.1,.19,;10.48,2.32,;10.48,3.86,;13.19,-.82,;13.18,-2.36,;14.5,-3.14,;15.84,-2.39,;17.17,-3.17,;17.15,-4.71,;18.47,-5.5,;15.81,-5.47,;14.48,-4.68,;14.59,-.02,;15.92,-.8,)|

CCc1ccc(CCC(=O)Nc2ccc(C)c(C)c2)o1

CCc1ccc(NC(=O)c2cnc3scc(C)n3c2=O)cc1

CCc1ccc(s1)S(=O)(=O)NCc1cn2ccsc2n1

CCc1nnc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccccc2)s1

CCc1nnc2sc(nn12)-c1ccc(NC(=O)CSc2ccc(Cl)cc2)cc1

CCn1c(SCC(=O)Nc2cccc(c2)C(C)=O)nnc1C(C)C

CCn1c2c(CCCC2=O)c2cc(ccc12)C(O)=O

CCn1c2ccccc2c2nc3cc(OC)c(OC)cc3nc12

CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(F)c(cc12)N1CCN(CC1)C(=O)c1ccco1

CCn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccccc1

CCn1nc(nc2c1nc(=O)n(C)c2=O)-c1cccs1

CN(C)C(=O)N1CCC(CC1)C(=O)NCc1cccs1

CN(C)C(=O)Nc1cnc2ccccc2c1

CN(C)C(=O)c1ccc(cc1)-n1sc2ccccc2c1=O

CN(C)C(=O)c1cccc(c1)-n1sc2ccccc2c1=O

CN(C)CC(C)(C)COC(=O)c1oc2ccccc2c1C

CN(C)CCSc1nnc(o1)-c1ccccc1

CN(C)Cc1nc2ccccc2c(=O)n1Cc1nc(cs1)-c1cc2ccccc2o1

CN(C)S(=O)(=O)c1cccc(c1)C(=O)C1=C2SC=C(N2CC1)c1ccccc1 |c:15,18|

CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O

CN(CC([O-])=O)C(=O)COP([O-])(=O)OP([O-])([O-])=O

CN(CCOP([O-])(=O)OP([O-])([O-])=O)CC([O-])=O

CN(c1nc2ccccc2n2c(nnc12)-c1ccco1)S(=O)(=O)c1ccccc1

CN1C(C(C(O)=O)c2ccccc2C1=O)c1sccc1C

CN1CCN(CC1)C(=O)c1ccc(cc1)-n1sc2ccccc2c1=O

CN1CCN(CCNC(=O)c2cc3c(n2C)c2ccccc2n(C)c3=O)CC1

COC(=O)C1=C(C)OC(=N)C(C#N)C1c1cc(OC)c(OCC(N)=O)cc1Cl |c:4|

COC(=O)Cc1sc(=O)[nH]c1Nc1ccccc1

COC(=O)Cn1c2ccccc2sc1=NC(=O)CSC(C)=O |w:14.16|

COC(=O)Sc1nnc(o1)-c1ccc(Br)cc1

COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CCN1CCOCC1

COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CCN(CC1)c1ccccc1OC

COC(=O)c1c(Cl)n2cnccc2c1C(=O)OC

COC(=O)c1c(NC(=O)c2ccoc2C)sc2CCCc12

COC(=O)c1cc(Cl)c(NS(=O)(=O)c2ccccc2)cc1OC

COC(=O)c1cc(NCc2c(F)cccc2Cl)ccc1N1CCOCC1

COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1oc2ccccc2c1C

COC(=O)c1cc2occc2n1CC(=O)Nc1ccc(OC)c(OC)c1OC

COC(=O)c1ccc(COc2ccc3c4CCCc4c(=O)oc3c2)o1

COC(=O)c1ccc(Nc2cc(C)nc(n2)-c2ccccc2O)cc1

COC(=O)c1ccccc1NC(=O)c1ccc2C(=O)N(Cc3ccco3)C(=O)c2c1

COC(=O)c1sc2nc(ccc2c1N)-c1ccco1

COCCCn1c(=S)[nH]c2ccc(cc2c1=O)N1CCOCC1

COCCN(Cc1cc2cc3OCOc3cc2[nH]c1=O)C(=O)c1cccs1

COCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCCC1

COCCNC(=O)c1cnn2c(cc(nc12)-c1ccc2OCOc2c1)C(F)(F)F

COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc12

COCCn1c(C)cc(C(=O)COc2nc3ccccc3nc2C)c1C

COCCn1cc(C(=O)NCCCN2CCC(C)CC2)c2c3ccccc3n(C)c2c1=O

COCCn1nnnc1CN(Cc1cccnc1)Cc1cc2cc(OC)ccc2[nH]c1=O

COc1cc(CNc2ccc(N3CCOCC3)c(c2)C(O)=O)ccc1OCC(N)=O

COc1cc(NC(=O)c2ccc3OCOc3c2)c2ncccc2c1

COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)CCC(=O)Nc1cc(C)ccc1C

COc1cc(NC(=O)c2cccs2)c(cc1OC)C(=O)OCC(=O)NCc1ccco1

COc1cc(cc(OC)c1O)C1C(C#N)C(C)=NC2=C1C(=O)CC(C)(C)C2 |c:17,19|

COc1cc(cc(OC)c1OC)-c1nc2cnccc2n1C

COc1cc(ccc1-n1cnnn1)C(=O)Nc1ccc2OCOc2c1

COc1cc2CC(C)(C)N=C(CC(=O)N3CCOCC3)c2cc1OC |t:9|

COc1cc2CCN(Cc2cc1OC)C(=O)CSc1nnc2scc(-c3ccccc3)n12

COc1cc2c(C#N)c(nc(N)c2c(N)n1)N1CCN(CC1)c1ccccc1OC

COc1cc2c(cc1NC(=O)c1ccc3OCOc3c1)oc1ccccc21

COc1ccc(-c2nnc(Nc3nc4c(OC)cccc4s3)o2)c(OC)c1

COc1ccc(CCn2c(N)c(c3nc4ccccc4nc23)S(=O)(=O)c2cccs2)cc1OC

COc1ccc(NC(=O)c2nnn(Cc3ccc(SC)cc3)c2N)c(OC)c1

COc1ccc(c(OC)c1)-c1nc(C(N)=O)c2[nH]c(=O)n(-c3cccc(C)c3)c2n1

COc1ccc(cc1)-c1c2CCCc2nc2sc(C(=O)Nc3cc(C)on3)c(N)c12

COc1ccc(cc1)-c1cc(C(=O)OCC(=O)N(C)C)c2ccccc2n1

COc1ccc(cc1)-c1cc(nc(SCCC(=O)N2CCN3CCCC3C2)n1)C(F)(F)F

COc1ccc(cc1)-c1cc(nc(SCCC(=O)Nc2cc(C)on2)n1)C(F)(F)F

COc1ccc(cc1)-c1ccc(cc1)-c1nnc(o1)-c1ccncc1

COc1ccc(cc1)-c1nsc2c(ncnc12)N1CCN(CC1)C(=O)c1ccco1

COc1ccc(cc1)-n1c(NC(=O)c2ccco2)c(C#N)c2nc3ccccc3nc12

COc1ccc(cc1)C(N1CCN(CC1)c1ccccc1)c1nnnn1CC1CCCO1

COc1ccc(cc1)C(O)Cn1c2ccccc2n(CCCN(C)C)c1=N

COc1ccc(cc1)C1C2=C(OC(C)=O)c3ccccc3C2=Nc2c1c(=O)n(C)c(=O)n2C |c:10,24|

COc1ccc(cc1)C1CC(c2cccc(C)c2)n2nc(N)nc2N1

COc1ccc(cc1)N1C(C)=CS\C1=C(\C#N)c1nnc(N2CCOCC2)n1-c1ccccc1 |c:11|

COc1ccc(cc1)N1CCN(CCNS(=O)(=O)c2cccc3nsnc23)CC1

COc1ccc(cc1Cl)-n1nc(C(=O)NCc2ccco2)c2c3ccccc3n(C)c2c1=O

COc1ccc(cc1OC)-c1cc(n2nc(cc2n1)C(=O)N1CCC2(CC1)OCCO2)C(F)(F)F

COc1ccc(cc1OC)-c1coc2cc(O)ccc2c1=O

COc1ccc(cc1OC)-c1nn2c(nnc2s1)-c1ccccn1

COc1ccc(cc1OC)-c1nn2c(nnc2s1)-c1ccco1

COc1ccc(cc1OC)C(=O)NCc1cn2c(C)csc2n1

COc1ccc2N(C(C)=O)S(=O)(=O)c3ccccc3-c2c1

COc1ccc2N3C(=O)N(c4ccccc4)C(C)(CC3(C)C)c2c1 |TLB:8:7:19.18:22.5,23:22:19.18:9.7,THB:10:9:19.18:22.5,4:5:19.18:9.7|

COc1ccc2[nH]c(=O)c(CN(CC3CCCO3)C(=O)Nc3ccccc3)cc2c1

COc1ccc2nc3oc(cc3cc2c1)C(=O)NCc1cccs1

COc1cccc(C=Nn2c(C)nnc2C)c1OC |w:8.8|

COc1cccc(Cn2c(=S)[nH]c3ccc(cc3c2=O)N2CCOCC2)c1

COc1cccc(c1)C(=O)Nc1ccc(NC(=O)C(C)C)nc1

COc1cccc(c1)C(=O)OCn1nnc2ccccc2c1=O

COc1cccc2cc3c(nn(-c4ccccc4)c3=O)oc12

COc1ccccc1-c1nc(C(N)=O)c2[nH]c(=O)n(-c3cccc(C)c3)c2n1

COc1ccccc1-c1nnc2sc(nn12)-c1ccc(cc1)N(C)C

COc1ccccc1CNc1ncnc2nc[nH]c12

COc1ccccc1N1CCN(CC1)C(=O)CSc1nnc(NC(=O)c2ccco2)s1

COc1ccccc1NC(=O)C1=C(C)N=C2CCCC(=O)C2C1c1ccc2OCOc2c1 |c:12,t:15|

COc1ccccc1NC(=O)CSc1nc(O)cc(=O)n1-c1ccccc1OC |(3.08,3.08,;4.41,2.31,;4.41,.77,;3.08,,;3.08,-1.54,;4.41,-2.31,;5.75,-1.54,;5.75,,;7.08,.77,;8.41,,;8.41,-1.54,;9.75,.77,;11.08,,;12.42,.77,;12.42,2.31,;13.75,3.08,;13.75,4.62,;15.08,2.31,;15.08,.77,;16.42,,;13.75,,;13.75,-1.54,;15.08,-2.31,;15.08,-3.85,;13.75,-4.62,;12.42,-3.85,;12.42,-2.31,;11.08,-1.54,;9.75,-2.31,)|

CSc1nnc(NC(=O)c2nc(SC)ncc2Cl)s1

C\C(C=Nn1cnnc1)=C/c1ccco1 |w:3.3|

C\C=C\Cn1c(nc2n(C)c(=O)[nH]c(=O)c12)N(C)Cc1ccccc1

Cc1c(C=Nn2cnnc2)c2ccccc2n1CCOc1ccc(C)cc1 |w:4.4|

Cc1c(NC(=O)C2CCN(CC2)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C

Cc1c(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c(=O)n(-c2ccccc2)n1C

Cc1c(oc2ccc(cc12)S(=O)(=O)N1CCCCCC1)C(=O)NC1CC1

Cc1c(sc2nc(cn12)-c1ccccc1)C(=O)NCC1CCCO1

Cc1c(sc2nc(cn12)-c1ccccc1)C(=O)NCc1ccc2OCOc2c1

Cc1c2[nH]c3ccccc3c2c(C)c2cnccc12

Cc1cc(=O)[nH]c(NC(N)=Nc2cccc3ccccc23)n1 |w:10.10|

Cc1cc(=O)[nH]c2ccccc12

Cc1cc(C(=O)CSc2nnnn2-c2ccc(Cl)cc2)c(C)n1CC1CCCO1

Cc1cc(C)c2c(C)[nH]c(=O)cc2c1

Cc1cc(C)c2c(n1)sn(CC(=O)N1CCC(Cc3ccccc3)CC1)c2=O

Cc1cc(C)c2c(n1)sn(CC(=O)NCCCN1CCN(CC1)c1ccccc1F)c2=O

Cc1cc(C)c2c(nn3c(cc(C)nc23)N2CCN(CC2)c2ccccc2)n1

Cc1cc(C)n(n1)-c1nc2n(C)c(=O)[nH]c(=O)c2n1CC(O)COc1cccc(C)c1

Cc1cc(C)n2nc3nc(nc(-c4ccco4)c3c2n1)N1CCCCC1

Cc1cc(N2CCN(CC2)C(=O)c2ccco2)n2nc(cc2n1)-c1cccc(Cl)c1

Cc1cc(N2CCOCC2)c2c(N)c(Br)cc(C)c2n1

Cc1cc(O)c(C=Nc2cccc(Cl)c2)c(=O)o1 |w:7.7|

Cc1cc(O)cc(C)n1

Cc1cc(nc2cc(nn12)C(N)=O)-c1ccccc1

Cc1cc2c(nc(C)nc2o1)-c1cnn(c1)-c1ccccc1

Cc1ccc(C)c(c1)-c1nc2cc(N)ccc2o1

Cc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2cc3cc4OCOc4cc3[nH]c2=O)cc1

Cc1ccc(c(C)c1)-n1c(SCC(=O)NCc2ccco2)nnc1-c1cccnc1 |(14.43,-5.44,;14.43,-3.9,;15.76,-3.13,;15.76,-1.59,;14.43,-.82,;13.1,-1.59,;11.76,-.82,;13.1,-3.13,;14.43,.72,;13.18,1.62,;11.72,1.15,;10.57,2.18,;9.11,1.7,;8.79,.19,;7.97,2.73,;6.5,2.26,;5.36,3.29,;5.52,4.82,;4.11,5.44,;3.08,4.3,;3.85,2.97,;13.66,3.09,;15.2,3.09,;15.68,1.62,;17.14,1.15,;17.46,-.36,;18.92,-.84,;20.07,.19,;19.75,1.7,;18.28,2.18,)|

Cc1ccc(cc1)-c1cc(n2ncc(C(=O)NCc3ccco3)c2n1)C(F)(F)F

Cc1ccc(cc1)C1C2=C(CC(C)(C)CC2=O)N(CCN2CCOCC2)C2=C1C(=O)CC(C)(C)C2 |c:29,t:9|

Cc1ccc(cc1)S(=O)(=O)N1CCOCC(=O)NCCOCCNC(=O)COCC1

Cc1ccc(cc1C(=O)N1CCCCC1)-n1sc2ccccc2c1=O

Cc1ccc(cc1C)S(=O)(=O)NCCN1CCOCC1

Cc1ccc(cc1C)S(=O)(=O)c1cc2c(nc3ccccn3c2=O)n(CC2CCCO2)c1=N

Cc1ccc(cc1S(=O)(=O)N1CCCC1)-n1sc2ccccc2c1=O

Cc1ccc(cc1S(=O)(=O)N1CCCCC1)-n1sc2ccccc2c1=O

Cc1ccc2cc3c(NC(=O)c4ccco4)nn(C)c3nc2c1

Cc1ccc2cc3cc(oc3nc2c1)C(=O)N1CCCCCC1

Cc1ccc2nc([nH]c2c1)-c1ccc(SCC(O)=O)nc1

Cc1ccc2oc(=O)c3cnn(CC(=O)NC4CCN(Cc5ccccc5)CC4)c3c2c1

Cc1cccc(C)c1NC(=O)C(N1CCN(CC1)C(=O)c1ccco1)c1ccccc1

Cc1cccc(Nc2nnc(S)s2)c1C

Cc1cccc(c1)C(=O)Nc1cc(=O)n(C)c(=O)n1C

Cc1cccc2cc(CN(Cc3ccco3)S(=O)(=O)c3ccc4OCCOc4c3)c(=O)[nH]c12

Cc1ccccc1-c1nc2cc(N)ccc2o1

Cc1ccccc1CN1CCN(CC1)S(=O)(=O)c1ccc(F)cc1

Cc1ccccc1Cc1c(C)nc2c(cnn2c1C)C(=O)N1CCN(Cc2ccc3OCOc3c2)CC1

Cc1ccccc1Cn1cc(NC(=O)c2cc3nc(cc(n3n2)C(F)(F)F)-c2ccco2)cn1

Cc1cnc(SCCc2ccncc2)nc1C

Cc1coc2cc3oc(=O)c4CCCc4c3cc12

Cc1csc2nc(CNS(=O)(=O)c3cc(C)c(C)cc3C)cn12

Cc1csc2ncc(C(=O)Nc3ccccc3Cl)c(=O)n12

Cc1nc(NCCN)c(C#N)c2CC(C)(C)OCc12

Cc1nc2cc(NC(=O)NCc3ccco3)ccc2n1C

Cc1nc2nc(C)c(CCC(=O)N3CCOCC3)c(C)n2n1

Cc1nc2oc3c(NCC4CCCO4)ncnc3c2c2CC(C)(C)OCc12

Cc1nc2oc3c(NCc4ccccn4)ncnc3c2c2CC(C)(C)OCc12

Cc1nn2c(cc(C)nc2c1-c1ccccc1)N1CCN(CC1)C1CCCC1

Cc1noc(C)c1CSc1nc2ccccc2s1

Cc1oc2cc(O)ccc2c(=O)c1N1C(=O)c2ccccc2C1=O

Cc1occc1C(=O)Nc1nnc(s1)C(F)(F)F

ClC1=C(NCC2CCCO2)C(=O)N(Cc2ccccc2)C1=O |c:1|

Clc1c(sc2ccccc12)-c1nnc2CCCn12

Clc1ccc2N[C@@H]([C@@H]3CCO[C@@H]3c2c1)c1ccco1

Clc1ccc2oc(SC3CCOC3=O)nc2c1

Clc1cccc(c1)-c1ccc(C=Nn2cnnc2)o1 |w:12.13|

Clc1ccccc1Cn1nnc2c1nc([nH]c2=O)C1CCN(CC1)C(=O)C1CCCCC1

Cn1c(NC(=O)c2ccccc2NC(=O)c2ccco2)nc2ccccc12

Cn1c(SCC(=O)N2CCOCC2)nnc1-c1ccc(NC(=O)c2ccccc2F)cc1

Cn1c(nc(c1-c1ccccc1)-c1ccccc1)N1CCOCC1

Cn1c(nc2ccccc12)-c1ccc(N)cc1

Cn1c2c(F)cccc2s\c1=N/C(=O)c1ccco1

Cn1c2nc(NC3CCCCC3)n(Cc3ccccc3)c2c(=O)[nH]c1=O

Cn1ncc2c(Nc3ccc(cc3)-c3ccccc3)ncnc12

FC(F)(F)c1cc(nc(SCc2ccncc2)c1C#N)-c1ccco1

FC(F)(F)c1cc(nc(n1)-n1nnc2ccccc12)-c1ccco1

FC(F)(F)c1ccc(NS(=O)(=O)c2c[nH]cn2)cc1

Fc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2cc3cc4OCOc4cc3[nH]c2=O)cc1

Fc1ccc(cc1)-c1cc(n2nc(cc2n1)C(=O)N1CCCC1)C(F)(F)F

Fc1ccc(cc1)C(=O)N1CCC(CC1)N1CCCCCC1

Fc1ccccc1-c1noc(CCC(=O)NCCN2CCc3ccccc3C2)n1

Fc1ccccc1C(=O)N(Cc1ccccc1)C1CCS(=O)(=O)C1

Fc1ccccc1N1CCN(CCCn2c(=S)[nH]c3ccc(cc3c2=O)N2CCOCC2)CC1

N#C\C(=C/C1CCC=CC1)c1nc2ccccc2[nH]1 |c:7|

NC(=O)c1ccsc1NC(=O)c1nc(-c2ccccc2)n(n1)-c1ccccc1

Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1N=Cc1cccnc1 |w:22.25|

Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1-c1ccc2OCOc2c1

Nc1c(c2nc3ccccc3nc2n1Cc1ccc2OCOc2c1)S(=O)(=O)c1cccs1

Nc1c(sc2nc(ccc12)-c1cccs1)C(=O)NC1CCCC1

Nc1cc(N)cc(c1)-c1nc2ccccc2[nH]1

Nc1cc(ccc1Nc1ccccc1)C(O)=O

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

Nc1nc(N)c2sc3nc4CCCc4cc3c2n1

Nc1nc-2c(CCc3c-2cnn3-c2ccccc2)s1

O=C(CC1NC(=O)NC1=O)N(c1ccccc1)C1(CCCCC1)C(=O)NC1CCCC1

O=C(CN1CCCC1)N1CCCc2c1c(=O)oc1ccc(OCc3ccccc3)cc21

O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1CCOCC1

O=C(COc1cnc2ccccc2n1)NCCC1=CCCCC1 |t:19|

O=C(CSc1ncnc2n(ncc12)-c1ccccc1)Nc1ccc2OCOc2c1

O=C(CSc1nnc2ccccn12)Nc1ccccc1C(=O)NC1CC1

O=C(CSc1nnnn1Cc1ccccc1)NCCc1ccccc1

O=C(N1CCCC1)c1ccc(cc1)-n1sc2ccccc2c1=O

O=C(N1CCCC1)c1cccc(c1)-n1sc2ccccc2c1=O

O=C(N1CCCCC1)c1ccc(cc1)-n1sc2ccccc2c1=O

O=C(N1CCCCC1)c1cccc(c1)-n1sc2ccccc2c1=O

O=C(N1CCCCC1)c1noc2CCCCc12

O=C(N1CCOCC1)c1ccc(cc1)-n1sc2ccccc2c1=O

O=C(N1CCOCC1)c1cccc(c1)-n1sc2ccccc2c1=O

O=C(NC1CC1)c1ccc(cc1)-n1sc2ccccc2c1=O

O=C(NC1CC1)c1cccc(c1)-n1sc2ccccc2c1=O

O=C(NC1CCCC1)C1(CCCCC1)N(Cc1ccco1)C(=O)C1CCC(=O)N1

O=C(NC1CCCCC1)C(C#N)c1nc2ccccc2nc1N1CCCCC1

O=C(NC1CCCCC1)N(CCN1CCCC1)Cc1cc2cc3OCCOc3cc2[nH]c1=O

O=C(NCC1CC1)c1ccc(cc1)-n1sc2ccccc2c1=O

O=C(NCC1CCCO1)c1coc2nc3ccccc3nc12

O=C(NCCN1CCCC1)c1ccc(cc1)-n1sc2ccccc2c1=O

O=C(NCc1ccccc1)c1ccc(cc1)-n1sc2ccccc2c1=O

O=C(NCc1ccccc1)c1cccc(c1)-n1sc2ccccc2c1=O

O=C(NCc1ccccc1)c1ccccc1-n1sc2ccccc2c1=O

O=C(NCc1cccnc1)c1ccc2c(c1)[nH]c(=S)n(CCCN1CCCC1=O)c2=O

O=C(NCc1ccco1)c1ccc(cc1)-n1sc2ccccc2c1=O

O=C(NCc1ccco1)c1cccc(c1)-n1sc2ccccc2c1=O

O=C(NCc1ccco1)c1ccccc1-n1sc2ccccc2c1=O

O=C(NCc1ccco1)c1ccccc1NS(=O)(=O)c1ccc2OCCOc2c1

O=C(Nc1ccc(cc1)-c1nc2ncccc2o1)c1ccco1

O=C(Nc1ccc(cc1)N1CCCCC1)c1cccnc1

O=C(Nc1ccc2nc(-c3ccco3)c(nc2c1)-c1ccco1)N1CCCCCC1

O=C(Nc1ccc2nc(-c3cccs3)c(nc2c1)-c1cccs1)N1CCOCC1

O=C1CC(c2cccnc2)c2cc3OCOc3cc2N1

O=NC1=C(Cc2ccco2)CCC1 |c:2|

O=P(Nc1nccs1)(c1nc2ccccc2s1)c1ccccc1

O=P1(COc2ccccc2OC1)NC1CCCC1

O=S(=O)(Nc1cccc2ncccc12)c1cccs1

O=c1[nH]c(nc2ccccc12)-c1ccncc1

O=c1cccccc1NCc1ccccc1

O=c1n(Cc2ccccn2)c(=S)[nH]c2ccc(cc12)N1CCOCC1

O=c1n([se]c2ccccc12)-c1ccccc1

O=c1n(sc2ccccc12)-c1cc(ccc1N1CCOCC1)S(=O)(=O)N1CCOCC1

O=c1n(sc2ccccc12)-c1ccc(cc1)S(=O)(=O)N1CCCC1

O=c1n(sc2ccccc12)-c1ccc(cc1)S(=O)(=O)N1CCCCC1

OC(=O)CCn1nnc(n1)-c1cccs1

OC(=O)c1c(-c2ccccc2)c2oc3ccccc3c2[nH]c1=O

OC(=O)c1cccn2c1nc1ccccc1c2=O

OCCCN(Cc1nnnn1Cc1ccc(F)cc1)Cc1cc2cc3OCOc3cc2[nH]c1=O

OCCCNc1nc(NCc2ccccc2)c2CN(Cc3ccccc3)CCc2c1C#N

OCCNc1nc(NCc2ccccc2)c2CN(Cc3ccccc3)CCc2c1C#N

OCCNc1ncnc2n(Cc3ccco3)c(c(-c3ccccc3)c12)-c1ccccc1

O[C@](CF)(CCOP([O-])(=O)OP([O-])([O-])=O)CC([O-])=O

Oc1c(-c2ccccc2)c(=O)c2cccc3CCCn1c23

S=c1[nH]c2CCCCc2c(-c2cccnc2)c1C#N

S=c1[nH]nc(-c2ccccc2)n1C1CCCC=C1 |c:18|

[#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]-[#8]-[#6](=O)-c1ccc(-[#7]\[#6]=[#6]-2\[#6](=O)-[#6]C([#6])([#6])[#6]-[#6]-2=O)cc1

[#6]C1([#6])[#6](\[#6]=[#6](\Cl)Cl)-[#6]1-[#6](=O)-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-c1ccccc1

[H]C12CC3([H])CC([H])(C1)CC(C2)(C3)C(=O)Nc1nc(O)cn1C |TLB:8:1:12:6.9.5,8:6:12:1.11.2,THB:5:6:11:3.12.2|

[O-]C(=O)CSCCOP([O-])(=O)OP([O-])([O-])=O

[O-]C(=O)[C@@H]1CCCN1C(=O)COP([O-])(=O)OP([O-])([O-])=O

[O-]C(=O)[C@H]1CCCN1C(=O)COP([O-])(=O)OP([O-])([O-])=O

c1ccc(cc1)-c1nc2nonc2c2nc3ccccc3n12