molecule_smiles
stringlengths 36
139
| binds
int64 0
1
|
|---|---|
CS(=O)CC(O)CNc1nc(Nc2cnccn2)nc(Nc2nc3ncc(CNc4ccc(C(=O)N[Dy])cc4)nc3c(=O)[nH]2)n1 | 0 |
CSCc1nnc(CNc2nc(NC[C@@H]3CCO[C@H]3c3ccnn3C)nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)n2)[nH]1 | 0 |
CCOC(=O)c1c(C)csc1Nc1nc(NCc2ccc(SC)o2)nc(Nc2nc3ncc(CNc4ccc(C(=O)N[Dy])cc4)nc3c(=O)[nH]2)n1 | 0 |
Cc1cc(C#N)cnc1Nc1nc(NCc2cc3ccccc3[nH]c2=O)nc(Nc2nc3ncc(CNc4ccc(C(=O)N[Dy])cc4)nc3c(=O)[nH]2)n1 | 0 |
Cc1cc(F)ccc1Nc1nc(Nc2ncnc(=O)[nH]2)nc(Nc2nc3ncc(CNc4ccc(C(=O)N[Dy])cc4)nc3c(=O)[nH]2)n1 | 0 |
Cc1cc(F)ncc1CNc1nc(Nc2cnc(C)c(Br)c2)nc(Nc2nc3ncc(CNc4ccc(C(=O)N[Dy])cc4)nc3c(=O)[nH]2)n1 | 0 |
Cc1ccc([N+](=O)[O-])c(Nc2nc(NCCCNC(=O)C3CCC3)nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)n2)n1 | 0 |
Cc1cccc(Nc2nc(NCc3nc4c(s3)CC(C)CC4)nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)n2)c1Cl | 0 |
CSCc1nnc(CNc2nc(NCC3CCN(C(N)=O)C3)nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)n2)[nH]1 | 0 |
O=C(N[Dy])c1ccc(NCc2cnc3nc(Nc4nc(NCc5nc6cnccc6s5)nc(Nc5cc(Cl)ccc5F)n4)[nH]c(=O)c3n2)cc1 | 0 |
Cc1ccc(C#N)cc1Nc1nc(NCC(=O)N2CCCO2)nc(Nc2nc3ncc(CNc4ccc(C(=O)N[Dy])cc4)nc3c(=O)[nH]2)n1 | 0 |
CCOC(=O)c1sc(Nc2nc(NCC(F)(F)C(F)(F)F)nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)n2)nc1C | 0 |
O=C(N[Dy])c1ccc(NCc2cnc3nc(Nc4nc(NCCCOc5cccc(F)c5)nc(NCC5CCC(F)(F)CC5)n4)[nH]c(=O)c3n2)cc1 | 0 |
COc1ccc(C(CNc2nc(NCc3ccnc(C(N)=O)c3)nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)n2)N2CCOCC2)cc1OC | 0 |
Cc1cc(CNc2nc(NCc3nnc4ncccn34)nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)n2)cc(Cl)n1 | 0 |
COC(=O)c1nc(Nc2nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)nc(Nc3ccc(O)cc3Cl)n2)sc1Br | 0 |
Cc1nn(C)c2ncc(CNc3nc(NCC(c4cncn4C)N4CCCC4)nc(Nc4nc5ncc(CNc6ccc(C(=O)N[Dy])cc6)nc5c(=O)[nH]4)n3)cc12 | 0 |
O=C(N[Dy])c1ccc(NCc2cnc3nc(Nc4nc(NCCn5cnnn5)nc(NCC5(N6CCOCC6)CC5)n4)[nH]c(=O)c3n2)cc1 | 0 |
Cc1cc(Nc2nc(NCCC3OCCc4ccccc43)nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)n2)n(-c2ccccc2)n1 | 0 |
CN1CCN(Cc2ccccc2Nc2nc(NCCCCN3CCCC3)nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)n2)CC1 | 0 |
Cc1ccc(C)c(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)n2)n1 | 0 |
O=C(N[Dy])c1ccc(NCc2cnc3nc(Nc4nc(NCc5cccc(C(F)(F)F)c5)nc(Nc5nc6cc(Br)ccn6n5)n4)[nH]c(=O)c3n2)cc1 | 0 |
O=C(N[Dy])c1ccc(NCc2cnc3nc(Nc4nc(Nc5cc(Cl)ccn5)nc(Nc5cc(C6CC6)[nH]n5)n4)[nH]c(=O)c3n2)cc1 | 0 |
N#Cc1cccc(Nc2nc(Nc3ccc(Cl)c(F)c3)nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)n2)n1 | 0 |
O=C(N[Dy])c1ccc(NCc2cnc3nc(Nc4nc(NCc5ccc[nH]c5=O)nc(Nc5ccc(F)cn5)n4)[nH]c(=O)c3n2)cc1 | 0 |
C=C1CCC(CNc2nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)n2)CC1 | 0 |
O=C(N[Dy])c1ccc(NCc2cnc3nc(Nc4nc(NCc5nc(-c6ccsc6)no5)nc(Nc5ccc(O)cc5C(F)(F)F)n4)[nH]c(=O)c3n2)cc1 | 0 |
CC(CNc1nc(Nc2ccc3c(c2)C(=O)CCC3)nc(Nc2nc3ncc(CNc4ccc(C(=O)N[Dy])cc4)nc3c(=O)[nH]2)n1)Cn1cccn1 | 0 |
O=C(N[Dy])c1ccc(NCc2cnc3nc(Nc4nc(Nc5ccc6c(c5)CCCC6=O)nc(Nc5cccc6c(=O)[nH][nH]c(=O)c56)n4)[nH]c(=O)c3n2)cc1 | 0 |
COc1ccnc(Nc2nc(Nc3cccc(-n4cncn4)c3)nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)n2)c1 | 0 |
O=C(N[Dy])c1ccc(NCc2cnc3nc(Nc4nc(Nc5cccc(CN6CCCCC6)c5)nc(Nc5ccc(N6CCOCC6)cn5)n4)[nH]c(=O)c3n2)cc1 | 0 |
COc1ccc(Nc2nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)nc(Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)n2)c(Cl)c1 | 0 |
O=C(N[Dy])c1ccc(NCc2cnc3nc(Nc4nc(Nc5cccc(OCc6ccccc6)c5)nc(Nc5noc6ccc(F)cc56)n4)[nH]c(=O)c3n2)cc1 | 0 |
C=C(Cl)CNc1nc(NCc2nc(-c3ccsc3)no2)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1 | 0 |
C=CCOC(C)CNc1nc(Nc2ncc(Br)cc2C(=O)N[Dy])nc(Nc2nc3ccccc3c3c2ncn3CC(C)C)n1 | 0 |
Cc1nc(Cl)c(Nc2nc(NCC3(N(C)C)CCSC3)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)c(Cl)n1 | 1 |
COc1c(F)cccc1Nc1nc(Nc2ccc3c(C)cc(=O)oc3c2)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1 | 0 |
COc1ccc(CNc2nc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)cc1C#N | 0 |
COc1ccc(Nc2nc(NCc3ccc4c(c3)CC(=O)N4C)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)cn1 | 0 |
COc1cccc(Nc2nc(Nc3cc(C)ccc3F)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)c1F | 0 |
COc1ncccc1Nc1nc(Nc2cnc(OC)c(C(F)(F)F)c2)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1 | 0 |
Cc1c(CNc2nc(NCC3CC(CC(N)=O)CO3)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)oc2ccc(F)cc12 | 0 |
COC(=O)c1cnccc1Nc1nc(Nc2cccc(Br)c2C)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1 | 0 |
COC(=O)c1cc(Nc2nc(Nc3ncc(Br)cc3C(=O)N[Dy])nc(Nc3sc(C)cc3C#N)n2)cs1 | 0 |
Cc1ccnc(Nc2nc(Nc3cc(Cl)ncc3C)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)c1 | 0 |
Cc1ncccc1Nc1nc(NCc2ccc(-n3cncn3)cc2)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1 | 0 |
Cn1nnc(CNc2nc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)c1C(F)F | 0 |
O=C(CNc1nc(Nc2cn3nc(Cl)ccc3n2)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1)NCc1ccncc1 | 0 |
O=C(N[Dy])c1cc(Br)cnc1Nc1nc(NCCC2CC2)nc(NCc2cccc3cc[nH]c23)n1 | 0 |
O=C1NC(=O)[C@H](CCCNc2nc(Nc3cc(Cl)c([N+](=O)[O-])cn3)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)N1 | 0 |
CCOC(=O)c1cccnc1Nc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1 | 0 |
Cn1cc(CNc2nc(NCC3Cc4ccccc4NC3=O)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)cn1 | 0 |
COCOCCCNc1nc(Nc2ccc3c(c2)CCC3=O)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1 | 0 |
O=C(N[Dy])c1cc(Br)cnc1Nc1nc(NCc2nc3c(s2)CCC3)nc(Nc2cccc(OC(F)F)c2)n1 | 0 |
O=C(N[Dy])c1cc(Br)cnc1Nc1nc(NCCN2C(=O)c3ccccc3S2(=O)=O)nc(Nc2cccc3[nH]ccc23)n1 | 0 |
CC(CCNc1nc(Nc2cnc(Cl)c(Cl)c2)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1)S(C)=O | 0 |
Cc1cnc(Nc2nc(Nc3nc(C4CC4)cs3)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)s1 | 0 |
O=C(N[Dy])c1cc(Br)cnc1Nc1nc(Nc2nc(Cl)cc(Cl)n2)nc(Nc2ncc(Cl)cc2Cl)n1 | 0 |
CC1(C)CC(CCNc2nc(NCc3cc(=O)nc[nH]3)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)C(=O)N1 | 0 |
Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(NCCC2OCCC2(C)C)nc(Nc2ncc(Br)nc2C(=O)N[Dy])n1 | 0 |
CCOC(=O)c1cc(Nc2nc(Nc3ccc(CN4CCN(CC)CC4)cn3)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)[nH]n1 | 0 |
CCOc1ccnc(Nc2nc(Nc3nc(C)cs3)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)c1 | 0 |
CCS(=O)(=O)N1CC(CNc2nc(NCC3CC(=O)N(C)C3)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)C1 | 0 |
Cc1cc(C#N)c(Nc2nc(NCCN3CCN(C)CC3)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)s1 | 0 |
CNC(=O)COCCNc1nc(NCc2cnns2)nc(Nc2ncc(Br)nc2C(=O)N[Dy])n1 | 0 |
COC(=O)c1cc(F)c(F)cc1Nc1nc(NCc2ncc(C)s2)nc(Nc2ncc(Br)nc2C(=O)N[Dy])n1 | 0 |
CCn1cc(Nc2nc(NCCCOCOC)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)c(C)n1 | 0 |
COCc1ccc(Nc2nc(Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)cc1 | 0 |
COCc1ccccc1CNc1nc(Nc2cc(F)cc(F)c2)nc(Nc2ncc(Br)nc2C(=O)N[Dy])n1 | 0 |
COc1cc(Br)ccc1Nc1nc(Nc2ncc(Br)nc2C(=O)N[Dy])nc(Nc2nccc3cccnc23)n1 | 0 |
COc1cc2c(cc1CNc1nc(Nc3ccc(F)cc3F)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n1)OCO2 | 0 |
CS(=O)(=O)NC1CCCC1CNc1nc(Nc2cc(C3CC3)[nH]n2)nc(Nc2ncc(Br)nc2C(=O)N[Dy])n1 | 0 |
CCOc1cc2c(cc1CNc1nc(NC[C@H]3CC(=O)N(C)[C@@H]3c3cnn(C)c3C)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n1)OC(C)C2 | 0 |
Cc1cc(CNc2nc(NCc3cnc(N4CCOCC4)c(F)c3)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)cc(Cl)n1 | 0 |
Cc1cc(CNc2nc(Nc3ccc(F)cc3C)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)c(C)o1 | 0 |
Cc1ccc(S(C)(=O)=O)cc1Nc1nc(Nc2cc(C)c([N+](=O)[O-])cn2)nc(Nc2ncc(Br)nc2C(=O)N[Dy])n1 | 0 |
O=C(NCCNc1nc(Nc2ncc(Br)nc2C(=O)N[Dy])nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)n1)c1cnccn1 | 0 |
O=C(N[Dy])c1nc(Br)cnc1Nc1nc(NCCc2nccn2C(F)F)nc(NCc2cc(=O)nc[nH]2)n1 | 0 |
CCOC(=O)c1cnc(Nc2nc(NCc3ccc(C#N)cn3)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)[nH]1 | 0 |
CN1CCN(Cc2ccccc2Nc2nc(NCc3ccc(C#N)cn3)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)CC1 | 0 |
O=C(N[Dy])c1nc(Br)cnc1Nc1nc(NCC(F)(F)CC2CC2)nc(Nc2ccncc2[N+](=O)[O-])n1 | 0 |
Cc1cc(Nc2nc(NCCNC(N)=O)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)n(C(C)C)n1 | 0 |
CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc(NC[C@@H]4CCCO4)nc(Nc4ncc(Br)nc4C(=O)N[Dy])n3)cn2)CC1 | 0 |
O=C(N[Dy])c1nc(Br)cnc1Nc1nc(NCc2cc(F)c(Cl)cc2F)nc(Nc2c(O)ncnc2O)n1 | 0 |
CCSC1CCC1(O)CNc1nc(NCc2ccnc(C(N)=O)c2)nc(Nc2ncc(Br)nc2C(=O)N[Dy])n1 | 0 |
O=C(N[Dy])c1nc(Br)cnc1Nc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(NCc2cnc(Cl)s2)n1 | 0 |
O=C(N[Dy])c1nc(Br)cnc1Nc1nc(NCc2cccc(C(F)(F)F)n2)nc(NCc2cnc3n2CCOC3)n1 | 0 |
CN1CC(CCNc2nc(Nc3ccc(O)cc3Cl)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)CC1=O | 0 |
Cc1cc(Cl)nc(Cl)c1Nc1nc(NCc2ccccc2-c2cnn(C)c2)nc(Nc2ncc(Br)nc2C(=O)N[Dy])n1 | 0 |
N#Cc1cc(Nc2nc(Nc3ncc(Br)nc3C(=O)N[Dy])nc(Nc3sc4c(c3C#N)CCCC4)n2)ccc1F | 0 |
N#Cc1ncc(Nc2nc(NCC3(CO)CC4C=CC3C4)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)cc1C(F)(F)F | 0 |
O=C(N[Dy])c1nc(Br)cnc1Nc1nc(NCc2cc(=O)nc[nH]2)nc(NCC(O)COc2ccccc2Br)n1 | 0 |
O=C1Cc2cc(Nc3nc(NCC4(OCCO)CCC4)nc(Nc4ncc(Br)nc4C(=O)N[Dy])n3)ccc2N1 | 0 |
CCOC(=O)c1c(C)csc1Nc1nc(NCC23CCCC(CO2)C3)nc(Nc2ncc(Br)nc2C(=O)N[Dy])n1 | 0 |
O=C(N[Dy])c1nc(Br)cnc1Nc1nc(NCCC2SCCS2)nc(Nc2ccc(Cl)nc2)n1 | 0 |
O=C(N[Dy])c1nc(Br)cnc1Nc1nc(NCCCCN2CCCC2)nc(NCc2ccccc2N2CCOCC2)n1 | 0 |
CCOC(=O)c1csc(Nc2nc(NCCN3CCC4(C3)OCCO4)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)n1 | 0 |
COC(=O)c1ccsc1Nc1nc(NCc2ccccc2N2CCOCC2)nc(Nc2ncc(Br)nc2C(=O)N[Dy])n1 | 0 |
C=CCOC(C)CNc1nc(Nc2ccc(F)c(Cl)c2F)nc(Nc2ncc(Br)nc2C(=O)N[Dy])n1 | 0 |
Cc1ccsc1CNc1nc(Nc2ccc(F)nc2)nc(Nc2ncc(Br)nc2C(=O)N[Dy])n1 | 0 |