smiles
stringlengths 11
267
| activity
float64 -3.06
1.93
|
|---|---|
O=S1NC(=NO1)Cc2ccc3ccccc3c2 | -0.270749 |
CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2cc(F)ccc12)c3ccccc3)c4ccccc4 | 1.201057 |
CC1CCC(CC(=O)Nc2cccc3ncccc23)CC1 | 1.151165 |
COc1ncc(C)cc1c2cccc3c(N)c(nnc23)C(=O)NC4CC4 | 1.018121 |
Clc1ccccc1CNC(=O)c2cccnc2Oc3ccccc3 | 1.250949 |
Brc1cnc(NCc2ccccc2)nc1Nc3cc([nH]n3)C4CC4 | 1.608506 |
Clc1ccc2N=C3NC(=O)CN3Cc2c1Cl | -0.262434 |
CC1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c3ccccc3 | -1.551304 |
Nc1ccccc1NC(=O)c2ccc(cc2)c3ncc(CN4CCCCC4)s3 | 0.535834 |
CCN1C(=O)C2=C(OC(=CC2=O)O)c3ccccc13 | -0.86945 |
CC(C)n1ncc2c(cc(nc12)C3CC3)C(=O)NCc4c(C)cc(C)nc4O | 1.350732 |
CCCCCC\N=C\1/C=CN(Cc2ccccc2)c3cc(Cl)ccc13 | -0.994179 |
CC(C)N1CCC[C@H](CN2C(=O)c3cc(ccc3N=C2C(C)C)c4ccc(F)cc4)C1 | 1.184426 |
C1CC2(CCN1)OC(c3ccccc3)c4ccccc24 | -1.185431 |
Nc1nc(Cl)nc(NCc2ccccc2)n1 | 0.070178 |
NCc1ccc(NC(=O)c2cc(Nc3ncccn3)c4cc(ccc4c2)\C(=N\O)\N)cc1 | -2.515877 |
CC1=C(Cc2ccccc2)C(=O)n3nc(NCc4cccc(Cl)c4)nc3N1 | 1.184426 |
COc1ccc(Cl)c(Nc2ncnc3cc(OC)cc(OC4CCN(C)CC4)c23)c1 | 1.184426 |
NC1C2CN(CC12)c3nc4N(C=C(C(=O)O)C(=O)c4cc3F)c5ccc(F)cc5F | -1.559619 |
CCCN1CCN(CC1)c2ccc(cc2)C(=O)NC3(CCCCC3)C(=O)NCC#N | -0.703144 |
OC(C(=O)OC1CN2CCC1CC2)(c3ccccc3)c4ccccc4 | -0.819558 |
COc1cc2c3N([C@H](C)c4ccccn4)C(=O)Nc3cnc2cc1c5c(C)onc5C | 0.810238 |
OC(=O)[C@H](Cc1ccc(NC(=O)Cc2ccc3CCCNc3n2)cc1)NC(=O)c4c(Cl)cccc4Cl | -2.332941 |
OC(=O)[C@H](Cc1ccccc1C#N)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2 | -0.046236 |
Clc1ccc(NC(=O)N2CCN(C[C@H]3CN(CCO3)C4CC4)CC2)cc1Cl | 0.951598 |
COc1cc(N2CCCN(C)CC2)c3NC(=CC(=O)c3c1)C(=O)Nc4ccc(cc4)N5CCOCC5 | -0.062867 |
COc1ccccc1C(=O)Nc2nc3ccccc3s2 | 1.192742 |
Oc1ccc(Br)cc1C(=O)C(=O)c2cc(Br)ccc2O | 1.392309 |
CCOc1ccc(Oc2ccc(cc2)S(=O)(=O)NC(=O)c3cccc(c3)c4ccc(Cl)c(Cl)c4)cc1 | 0.635617 |
O[C@H](CNC(=O)c1c[nH]c2ccccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4 | 1.4422 |
COCCC(=O)N(C)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1 | 0.876761 |
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(NC4CC4)sc13 | 1.824704 |
ON1C(=O)N(CC2COc3ccccc3O2)c4ccsc4C1=O | -0.611676 |
[O-][N+](=O)c1cc(ccc1NCCSc2ccccc2)S(=O)(=O)NC(=O)c3ccc(cc3)N4CCNCC4 | -1.842339 |
CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4ccc(F)cc34)cc2OC)cn1 | 1.417254 |
Clc1ccc2[nH]c(cc2c1)C(=O)N3CCNCC3 | -0.437055 |
OB1N(C(=Nc2ccccc12)S)c3cccnc3 | -2.324626 |
C[C@H](NC1=NC(=O)C(C)(S1)C(F)(F)F)c2ccccc2F | 0.768662 |
COc1c(cc2ccccc2c1C(=O)N(C)C[C@@H](CCN3CCC(CC3)N4CCCNC4=O)c5ccc(Cl)c(Cl)c5)C#N | 0.685509 |
NC(=O)c1ccc(Br)cc1 | -0.353902 |
Cc1ccc(cc1)c2cccc(c2)c3nn[nH]n3 | -0.72809 |
CCc1csc(n1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N | -0.062867 |
OC(=O)COc1ccc(Br)cc1c2ccccc2 | -1.684348 |
OC(=O)CO[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3cc4sc(Cl)c(Cl)c4[nH]3 | -0.661568 |
Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c2nc3ccccc3[nH]2 | 0.43605 |
CCCc1nc2c(N)nc3ccccc3c2s1 | 1.591876 |
CN1CCN2C(C1)c3ccccc3Cc4cccnc24 | 0.535834 |
COc1ccc2C=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2n1 | -0.844504 |
CCCSc1ncccc1C(=O)NC2CCC(F)(F)CC2 | 0.56078 |
Cc1nc(cs1)C(=O)N2CCOC3(CCN(Cc4ccc(Cl)cc4)CC3)C2 | -0.00466 |
Cn1c(C(=O)O)c(CCCOc2cccc3ccccc23)c4ccccc14 | 0.677194 |
COc1ccccc1CN(C)Cc2cccc(CCNC[C@H](O)c3ccc(O)c4NC(=O)Sc34)c2 | -0.545154 |
Cc1ccc2c(c1)c(Sc3ccc(Cl)cc3)c(C)n2CC(=O)O | 0.003655 |
NC(Cc1c[nH]c2ccccc12)C(=O)O | -2.781967 |
COc1ccc(cc1)c2c(C)[nH]nc2c3ccc(O)cc3O | 0.993175 |
CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2ccccc2)NC(=O)OCC(F)(F)F)C(=O)C(F)(F)F | 0.161646 |
NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(c4ccccc4)c5ccc(Cl)cc5 | 1.600191 |
Oc1cc(O)c2C(=O)C(=COc2c1)c3ccc(F)cc3 | 1.184426 |
COc1cc2ncc(C(=O)N)c(Nc3cccc(Cl)c3F)c2cc1OC | 1.184426 |
CC(C)(C)OC(=O)N1CCN(CC1)c2ncc(OCc3c(F)cncc3F)cn2 | 1.267579 |
CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(O)cc15)[C@@](O)(CC)C(=O)OC4 | -0.478632 |
CNC1=Nc2ncccc2C(=NC1c3ccns3)c4occc4 | -0.611676 |
CC1CC(NC(=O)C)c2ccccc2N1C(=O)c3ccccc3 | -0.14602 |
CN(C)CCOc1ccccc1Cc2ccccc2 | 0.29469 |
Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1NC(=O)c3ccc4ncccc4c3 | 1.408939 |
Nc1ccc(N=Nc2ccccc2)c(N)n1 | 0.868445 |
CC[C@H](NC(=O)c1c(CC[S+](C)[O-])c(nc2ccccc12)c3ccccc3)c4ccccc4 | 0.810238 |
Clc1cccc2[nH]ncc12 | 0.269745 |
Fc1ccc(cc1)c2ncn(C3CCNCC3)c2c4ccncc4 | -1.559619 |
CCc1cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)n(C)n1 | 0.352897 |
CC(N)(COP(=O)(O)O)C(=O)O | 0.269745 |
CN1C(=O)C=C(CCc2ccccc2)N=C1N | -0.14602 |
CCOc1ccc2nc(N)sc2c1 | 0.186592 |
CCOc1cc(ccc1NC(=O)CN2CCOCC2)c3cccc4C(=O)C=C(Oc34)N5CCOCC5 | 0.519203 |
C[C@H](C1=CNC(=S)N1)c2cccc(C)c2C | 0.602356 |
CN(C)CCN(Cc1ccccc1)c2ccccn2 | -0.744721 |
Cc1ccc(cc1)N2NC(=O)c3cccnc23 | -0.062867 |
Clc1ccc(cc1)C(=O)Cc2ccccn2 | 0.652248 |
CN(c1ccnc(Nc2cc(CN3CCOCC3)cc(c2)N4CCOCC4)n1)c5cc(CO)ccc5C | 0.685509 |
CNC(=O)c1ccc(C)c(c1)N2C(=CC(=C(Br)C2=O)OCc3ccc(F)cc3F)C | 0.519203 |
Cc1cccc(c1)N(Cc2cc(F)c(F)cc2F)C(=O)O[C@H]3CN4CCC3CC4 | 0.053547 |
CCCNC(=O)c1nnc2c(cccc2c1N)c3ccccc3 | 1.350732 |
CCCN(CCC)CCc1cccc2NC(=O)Cc12 | -1.177116 |
CCN(C1CCN(CCC(N2CCC(CC2)C(=O)C)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C | -1.060702 |
O=C(Nc1ccc(cc1)N2CCOCC2)c3oc(Nc4ccccc4)nn3 | 0.810238 |
CN(C)CCCOc1nccc(Nc2cc(NC(=O)c3ccnc(c3)N4CCOCC4)ccc2C)n1 | -0.72809 |
OC(=O)c1ccc(NC(=O)c2cc(OCc3ccccc3F)cc(OCc4ccccc4F)c2)nc1 | 0.685509 |
O[C@@H](CNCCc1ccccc1CNCCc2ccccc2F)c3ccc(O)c4NC(=O)Sc34 | -0.495262 |
CCn1cnc(c2ccccc2)c1c3nc4c(N)ncnc4s3 | 0.660563 |
C[C@H]1O[C@H]([C@H](O)[C@H]1Cl)n2cnc3c(N)nc(OC4CCCC4)nc23 | 0.835184 |
COc1cc(N2CCN(C)CC2)c3nc(cc(N(C)C)c3c1)C(=O)Nc4ccc(cc4)N5CCOCC5 | 0.934968 |
Cc1cccc(c1)C(=O)N2CCC(CC2)C(=O)c3ccc(F)cc3 | 1.018121 |
Cc1ccc(cc1)c2cc(C(=O)N3CCOCC3)c4cc(C)ccc4n2 | 1.184426 |
COc1ccc2C(=NC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2c1)C | -1.567934 |
C[C@H](CO)Nc1nc(SCc2cccc(Cl)c2F)nc3NC(=O)Sc13 | 1.126219 |
COCCOc1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1 | 0.768662 |
Oc1cc(OCc2ccccc2)ccn1 | -0.403794 |
N[C@@H](Cc1cccs1)C(=O)N[C@]2(C[C@H]2c3ccccc3)C#N | -0.561784 |
COc1ccc(Nc2nccc(n2)c3cnc(C)n3C(C)C)cc1 | 1.043066 |
C[C@H](Oc1ccc(Cl)cc1CN2CCN([C@@H](C)C2)C(=O)Cc3ccc(Cl)cc3)C(=O)O | -0.42874 |