smiles
stringlengths 11
267
| activity
float64 -3.06
1.93
|
|---|---|
CCN1CCOc2cc(COc3ccccc3)cnc12 | 1.267579 |
NS(=O)(=O)c1cc(Cl)c(Cl)c(c1)S(=O)(=O)N | -1.044071 |
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2C(=O)N(C)C | 0.602356 |
CC[C@H](CO)Nc1nc(SCc2ccccc2)nc3nc(N)sc13 | 0.910022 |
C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(=O)O | -2.100113 |
CC(C)Nc1nc(NCc2ccccc2)c3sccc3n1 | 1.433885 |
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4c(F)cccn34)N5CCN(CC5)C(=O)C | 1.101273 |
C[C@H](NC1=NC(=O)[C@](C)(S1)C(F)(F)F)c2ccccc2F | 0.768662 |
CN1CC(C1)n2nccc2c3cc(Cl)ccc3Oc4cc(F)c(cc4F)S(=O)(=O)Nc5ncns5 | -0.977549 |
CCCNC(=O)c1cc2c(c(cnc2[nH]1)c3cncc(c3)C(=O)O)n4ccc(n4)C(F)(F)F | -2.465986 |
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)NCc3ccccn3)C(=O)C(F)(F)F | -0.021291 |
O=C1C=C(C=CN1c2ccc3c(cnn3CCN4CCCC4)c2)c5ccccc5 | -0.478632 |
OC[C@H](O)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)ccc4[nH]3 | 1.018121 |
Oc1cc(ccc1NC(=O)CN2CCOCC2)c3cccc4C(=O)C=C(Oc34)N5CCOCC5 | 0.186592 |
CS(=O)(=O)c1ccc2c3CN(CCc3[nH]c2c1)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N | -0.561784 |
Oc1cccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc4ccc(F)cc4)c1 | 0.851815 |
Cc1cc(NC(=O)c2ccccc2)n[nH]1 | -0.353902 |
CC[C@@H](CO)Nc1nc(SCc2ccccc2)nc3nc(N)sc13 | 0.677194 |
NC(=O)c1cccc(S[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1 | 0.036916 |
CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc3cccc(OC)c3 | 0.43605 |
CC(C)Oc1ccc(cc1C(=O)N2CCN(CC2)c3ccc(cc3)C(F)(F)F)S(=O)(=O)C | 0.959914 |
CCCN(c1cccnc1)P(=O)(c2ccccc2)c3ccccc3 | 0.352897 |
Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]56[C@@H](Oc1c25)c7[nH]c8ccccc8c7C[C@@]36O | 0.43605 |
NC(=O)c1c(N)sc2CCCCc12 | -0.279065 |
COc1ccc2CC3C4C=CC(O)C5Oc1c2C45CCN3C | -1.143855 |
CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2ccccc12)c3ccccc3)c4cccnc4 | 0.020286 |
CCCSc1nc2ccc(NC(=O)CCC(=O)O)cc2s1 | -1.393313 |
COc1ccc(cc1)c2cc(ccc2OCC(=O)O)C(F)(F)F | -1.567934 |
[O-][S+](CCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3)c4ccccc4 | -2.233158 |
CC(=O)N1CCN(CC1)c2ccc(Nc3nccc(n3)c4cnc5ccccn45)cc2 | 0.535834 |
OC(=O)C[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3cc4sc(Cl)c(Cl)c4[nH]3 | 0.29469 |
O=C(N[C@H]1CN2CCC1CC2)c3ccc(s3)c4ccccn4 | -1.227008 |
OC(=O)Cc1csc(n1)c2ccc(Cl)cc2 | -1.992014 |
CC(=O)C1=CN(Cc2ccccc2)C(=O)N(Cc3ccc(F)cc3)C1=O | 0.851815 |
CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)N4CCN(C)CC4)ncc2F | 0.261429 |
OC(=O)c1ccc(cc1)c2ccc(Cl)c(c2)C(=O)NCC34CC5CC(CC(C5)C3)C4 | 0.253114 |
CCc1cccc(c1)N(C)C(=N)Nc2cccc3ccccc23 | -0.503577 |
CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5ccccc5F)ccc4C | 0.477627 |
Cc1cc(CN2Cc3cccnc3CC2C(=O)Nc4ccc(Cl)cc4Cl)ccc1OCC(=O)O | -0.85282 |
OC(=O)[C@@H](Cc1ccccc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2 | 0.269745 |
C[C@H](NC(=O)[C@@H]1CCCC[C@H]1C(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)C#N | 1.101273 |
COc1ccnc(CCc2nc3cc(Br)cnc3[nH]2)c1 | 0.618987 |
CCN(C1CCN(CC[C@H](c2ccc(cc2)S(=O)(=O)C)c3cc(F)cc(F)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C | 0.020286 |
CS(=O)(=O)Cc1cc(nc(n1)c2cccc(CO)c2)N3CCOCC3 | -0.977549 |
Cc1ccc2c(n1)c(Sc3ccc(Cl)cc3)c(C)n2CC(=O)O | -1.518043 |
CS(=O)(=O)N1CCc2c1nc(nc2c3cnc(N)nc3)N4CCOCC4 | -0.811243 |
COc1ccc(cc1Cl)C(=O)NCCN2CCN(Cc3ccc(Cl)c(Cl)c3)CC2 | 1.30084 |
CCCCOc1nc(N)c2NC(=O)N(Cc3cccc(CC(=O)OC)c3)c2n1 | 1.317471 |
Nc1c2C(=O)N(Cc2nc3c(cccc13)c4ncccn4)C5CCC5 | -0.270749 |
FC(F)(F)c1csc(n1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N | 0.186592 |
Cc1ccc2c(N)c(C#N)sc2n1 | 0.045232 |
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2cccnc2)NC(=O)OCc3ccccc3)C(=O)C(F)(F)F | 0.727085 |
Clc1ccc(OC2CCN(CC2)C3CCN(CC3)C(=O)NS(=O)(=O)Cc4ccccc4)cc1Cl | -0.037921 |
Clc1cccc(CN2C=CN3C(=O)C=C(N=C23)N4CCOCC4)c1Cl | 0.934968 |
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC4CCN(CC4)S(=O)(=O)C | 0.535834 |
CC(C)(C)C(O)\C(=C/c1ccc(Cl)cc1Cl)\n2cncn2 | 1.350732 |
Clc1ccc(cc1Cl)C2=CSC3=NCCN23 | -0.528523 |
N#CCc1c[nH]c2ccc(OCc3ccccc3)cc12 | 1.275895 |
CN(c1ccnc(Nc2cc(cc(c2)N3CCOCC3)N4CCOCC4)n1)c5cc(CO)ccc5C | 0.635617 |
OC1CS(=O)(=O)CC1N2CCC(CC2)c3ccccc3 | -0.644937 |
OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl | -0.911027 |
CC(C)(C)c1cc2nc3C(=O)N(Cc4ccccc4)Cc3c(O)n2n1 | -0.229173 |
Nc1[nH]nc2ccccc12 | -0.977549 |
Clc1ccc2C(=O)C3=C(Nc2c1)C(=O)NN(Cc4ccsc4)C3=O | -0.886081 |
CC(C)Oc1cc(ccc1NC(=O)CN2CCOCC2)c3cccc4C(=O)C=C(Oc34)N5CCOCC5 | 0.685509 |
C[C@H](Nc1nc(Nc2ncc(C)s2)c(F)c(n1)N3CCOCC3)c4ncc(F)cn4 | 0.910022 |
O[C@H](CNC(=O)c1n[nH]c2ccccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4 | 0.643933 |
COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)C | -0.154335 |
CN(C1CCCCC1)C(=O)c2c(C)nn(c2NS(=O)(=O)c3ccc(C)cc3)c4ccccc4 | -0.403794 |
Cc1oc(cc1C(=O)Nc2cccc(c2)C(=O)O)c3ccccc3 | -0.453686 |
NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(F)cc4F | -0.170966 |
CC(C)(C)OC(=O)NCCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 | -0.811243 |
C[C@H]1NC(C)(C)CO[C@]1(O)c2cccc(Cl)c2 | -0.403794 |
CC(N1Cc2ccccc2C1=O)c3ccccc3 | 0.685509 |
CC(C)n1c2ccccc2c3c(C)c(NC(=O)N4CCOCC4)ccc13 | 1.101273 |
Cc1cccc2c(CCNCc3cccc(CCNC[C@H](O)c4ccc(O)c5NC(=O)Sc45)c3)c[nH]c12 | -0.86945 |
COc1cc(F)ccc1c2cncc(CNC(=O)C3CCC3)c2 | 0.851815 |
O[C@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NC5CCS(=O)(=O)C5)cc3 | -0.44537 |
Cc1nccn1CC2CCc3c(C2=O)c4ccccc4n3C | -0.420424 |
O=C(Nc1ccc(nc1)n2ccnc2)c3ccc(cc3)C#N | 0.020286 |
CS(=O)(=O)N1CC[C@@H](C1)N(Cc2ccccc2Cl)c3ccc(C#N)c(Cl)c3 | 1.517038 |
CCC(Oc1ccc(cc1c2ccc(cc2C)S(=O)(=O)CC)C(F)(F)F)C(=O)O | -1.551304 |
Fc1cccc(F)c1CS(=O)(=O)N2CCN(CC2)c3ncccc3C(F)(F)F | 1.433885 |
Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4c[nH]c(C)n4 | 0.660563 |
Cc1c(Sc2ccc(Cl)cc2)c3c(cccc3n1CC(=O)O)c4cnccn4 | -1.784132 |
C[C@H](C(=O)O)c1cccc(c1)C(=O)c2ccccc2 | -1.85897 |
C1CN(CCO1)c2cc(Nc3nccc(Nc4cccc5[nH]ncc45)n3)cc(c2)N6CCOCC6 | 0.727085 |
c1ccc(cc1)c2nnc(s2)c3ccccc3 | 1.683344 |
NS(=O)(=O)NC(=O)CCCc1c([nH]c2ccc(cc12)C#N)c3ccc(F)cc3 | -0.187596 |
CCN(CC)CCCCNc1ncc2CN(C(=O)N(Cc3cccc(NC(=O)C=C)c3)c2n1)c4c(Cl)c(OC)cc(OC)c4Cl | -0.112759 |
CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2ccccc12)c3ccc(F)cc3)c4ccccc4 | 1.28421 |
O=C1C=COc2cc(OCc3ccccc3)ccc12 | 0.959914 |
Cc1cc(CNc2ncc(Cl)c(Nc3cc(C)[nH]n3)n2)on1 | 0.41942 |
CC(C)NCC(O)COc1ccccc1OCC=C | -1.642772 |
C(Nc1nc2ccccc2[nH]1)c3ccccc3 | 0.485942 |
CC(C(=O)O)c1cccc(c1)C(=O)c2ccccc2 | -1.908861 |
O[C@@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NCc5ccncc5)cc3 | 0.111754 |
COC(=O)CCn1cc(c2cc(NC3CC3)n4ncc(C#N)c4n2)c5cc(NC(=O)C)ccc15 | 0.452681 |
COc1cc2c(Nc3c(Cl)ccc4OCOc34)ncnc2cc1OCC5CCN(C)CC5 | -0.28738 |
CC1(C)C(=O)Nc2ccccc12 | 0.103439 |