smiles
stringlengths 11
267
| activity
float64 -3.06
1.93
|
|---|---|
CC(N)COc1c(C)cccc1C | -1.29353 |
COc1ccc(cc1)C(=O)Nc2cc(NC(=O)c3cccc(c3)N(C)C)ccc2C | 0.826869 |
O=C1COc2ccccc2N1CCN3CCC(CC3)NCc4cc5OCCOc5cn4 | -0.944288 |
CCN(C1CCN(CCC(c2ccccc2)c3ccc(NC(=O)C)cc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C | -0.071182 |
Fc1ccc(C2CCN(CC2)C(=O)COCc3ccncc3)c(Cl)c1 | 0.43605 |
CC(C)N1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c6cncn6C)c3C1=O | 1.533668 |
O=C(N1CCN(CC1)c2ccccn2)c3cccc(CC4=NNC(=O)c5ccccc45)c3 | 0.15333 |
CN1C(=O)N(Cc2ccc(cc2)C(=O)O)C(=O)c3cc(ccc13)C#CCc4ccccc4 | 0.269745 |
CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCCCC5=N1 | -0.104443 |
CC(O)(C(=O)Nc1ccc2c(c1)c3ccccc3S2(=O)=O)C(F)(F)F | 0.685509 |
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4cc(ccn34)C#N)N5CCN(CC5)C(=O)C | 0.103439 |
Cc1ccc(cc1NC(=O)c2cnn(c2N)c3ccccc3F)C(=O)Nc4ccon4 | 0.352897 |
CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(O)c(Oc4cc(F)cc(Cl)c4)c3)C(=O)NC1=O | 0.145015 |
CN1CCN(CC1)C2=Nc3ccccc3Nc4sc(C)cc24 | 0.011971 |
O=C1CCOc2nc(CCc3ccccc3)ccc12 | 0.269745 |
Cn1c(SCc2c(Cl)cccc2Cl)nnc1c3ccc4nonc4c3 | 0.976544 |
COc1ccc(cc1OC)N2CCN([C@H](C)C2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N | -0.270749 |
CCCc1c(O)c(O)c(C(=O)O)c2cc(Cc3ccccc3)c(C)cc12 | 0.352897 |
O[C@@H](CNCCc1cccc(c1)c2cccc(CNCc3ccccc3)c2)c4ccc(O)c5NC(=O)Sc45 | 0.120069 |
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCN(CCc3ccccc3)C2 | -0.437055 |
CN1C(=O)CN=C(c2ccccc2F)c3cc(ccc13)[N+](=O)[O-] | -0.062867 |
CN(c1cccc(CO)c1)c2ccnc(Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5)n2 | 0.352897 |
CNc1nc(C)c(s1)c2nc(Nc3cccc(c3)N4CCCNCC4)ncc2C#N | -0.44537 |
CC(=O)Nc1ccc2nc(cc(O)c2c1)c3cccc(F)c3 | 0.194907 |
Nc1n[nH]cc1c2cc(ccc2Oc3cc(F)c(cc3Cl)S(=O)(=O)Nc4cscn4)C(F)(F)F | 0.394474 |
CN1CCN(CC1)C(=O)c2cc3cc(C)ccc3[nH]2 | 0.036916 |
CS(=O)(=O)NC(=O)CCCc1c([nH]c2ccc(cc12)C#N)c3ccc(F)cc3 | -0.561784 |
CSc1ccc(cc1)N2C(=NC(=NC2(C)C)N)N | -2.507562 |
OC[C@H](O)C(=O)N1CCC(=CC1)c2ccc(cc2F)N3C[C@H](COc4ccon4)OC3=O | -0.902711 |
O=C(CN1CCN(CC1)c2ccccc2)Nc3c(cnn3c4ccccc4)C#N | 0.103439 |
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(OC)cc2)C1)C(C)(C)C | -0.603361 |
NC1(CCC1)c2ccc(cc2)c3c(ccn4ncnc34)c5ccccc5 | -0.395479 |
Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4c(cccc34)C#N | -1.376683 |
CCCCC(O)c1[nH]c2cc(C)c(cc2c1CCc3ccccc3)C(=O)O | 0.344582 |
[O-][N+](=O)c1cccc(c1)c2ccc(OCC(CCc3ccc(cc3)C(=O)N4CCCC4)N5C(=O)CCCC5=O)cc2 | 0.111754 |
OC(=O)c1cccnc1N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2 | -0.387163 |
Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4cc(Cl)ccc34 | -0.486947 |
CCc1cccc(CC)c1NC(=O)N2Cc3[nH]nc(NC(=O)c4ccc(cc4)N5CCN(C)CC5)c3C2 | 0.943283 |
CC(C)N1CCC(CC1)N(C(=O)Cc2ccccc2)c3ccc(Cl)cc3 | 0.103439 |
CCN(CC)C(=O)c1ccc(cc1)C(=C2CCN(Cc3ccc(F)cc3)CC2)c4ccc(NC(=O)OC)cc4 | 1.525353 |
CCN1C(=O)N(CC)c2[nH]c(nc2C1=O)c3ccccc3 | 0.934968 |
Cc1c(Sc2ccc(Cl)cc2)c3cc(Cl)ccc3n1CC(=O)O | 0.57741 |
Cc1onc(n1)c2ccc(OCC3CN(C3)c4ccc(C)nn4)cc2 | 0.369528 |
CN(C)CCCC1(OCc2cc(ccc12)C#N)c3ccc(F)cc3 | -0.511893 |
Cn1c(ccc1c2cc(F)c3NC(=O)C(C)(C)c3c2)C#N | 0.86013 |
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)OCc3cc(C)nc(C)c3)C(=O)C(F)(F)F | 0.169961 |
CCCSc1ncccc1C(=O)N(C)C2CCCCC2 | 0.984859 |
CNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)s2)n1 | -1.160485 |
Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4c(cccc34)S(=O)(=O)C | -2.091798 |
Cc1cc(CNc2nccc(Nc3cc(C)[nH]n3)n2)on1 | -0.262434 |
COc1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1 | -1.085648 |
N(c1ccccc1)c2[nH]nnc2c3ccccc3 | 0.993175 |
COc1ncc2C=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2n1 | -1.642772 |
CCC(N1NC(=O)C2=C(C1=O)C(=O)c3ccc(Cl)cc3N2)c4ccncc4 | -1.31016 |
CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5oncc5)ccc4C | -0.353902 |
Cc1ccc2c(c1)c(Sc3cccc(Cl)c3)c(C)n2CC(=O)O | -0.270749 |
Cc1cccc(C[C@H](N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2)C(=O)O)c1 | 0.552464 |
COc1ccc(cc1)C(=O)NCc2cn(nn2)c3cc(C)nc4ccc(OC)cc34 | 1.101273 |
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CC6CN(CCO)CC(C5)O6 | 0.269745 |
Clc1cnc(OC2CCNCC2)cc1C(=O)NCC34CC5CC(CC(C5)C3)C4 | -0.511893 |
CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC#C)N2C=CC=C(NC(=O)c3cc(C)on3)C2=O | -0.353902 |
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccnc4ccccc34)c2C(=O)N5C[C@@H](O)[C@@H](O)C5 | -0.827874 |
O=C(Nc1ccc(nc1)N2CCOCC2)c3oc(Nc4ccccc4)nn3 | 0.602356 |
C(C1NCCc2ccccc12)c3ccccc3 | -0.237488 |
Oc1c(NC(=O)Nc2cccc(F)c2Cl)ccc(Cl)c1S(=O)(=O)N3CCNCC3 | 0.352897 |
OC(=O)CC[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3cc4sc(Cl)c(Cl)c4[nH]3 | 0.552464 |
Clc1ccc(CNc2nc(nc3ncccc23)N4CCN(CC4)C(=O)[C@@H]5CCCN5)c(Cl)c1 | 0.194907 |
C[C@H](Nc1nc(Nc2cc([nH]n2)C3CC3)cnc1C#N)c4ccc(F)cn4 | 0.835184 |
O[C@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NCc5ccnc6ccccc56)cc3 | 1.417254 |
CN1C(=O)N(C)c2ncn(C)c2C1=O | -1.834024 |
C1CN2CCC1C(=C2)c3oc4ccccc4c3 | 0.344582 |
CC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)NC2CCCCC2 | -2.216527 |
Cc1c(Oc2ccc(Cl)cc2)c3cc(F)ccc3n1CC(=O)O | -0.761351 |
CC(=O)OCCn1c(Sc2nc3cccc(Cl)c3s2)nc4c(N)ncnc14 | 0.818554 |
NC(=O)c1cccc(OC2CCN(Cc3ccccc3)CC2)c1 | -0.212542 |
CNC1=CN=C(N(CC(=O)NC(C(C)C)C(=O)C(F)(F)F)C1=O)c2ccc(F)cc2 | -0.262434 |
Cc1ccc2c(c(C)n(CC(=O)O)c2c1)c3ccnc4cc(Cl)ccc34 | 0.194907 |
OC1=NC(=O)CN1N=Cc2oc(cc2)c3ccc(cc3)[N+](=O)[O-] | -0.686514 |
CO[C@H]1CN(CCCOc2ccc(F)cc2)CC[C@H]1NC(=O)c3cc(Cl)c(N)cc3OC | 1.151165 |
CCOC(=O)c1ccc(OCCC2CCN(CC2)c3ccc(C)nn3)cn1 | 0.377843 |
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4cc(C)ccn34)N5CCN(CC5)C(=O)C | 0.934968 |
CO[C@@H](C(=O)N1Cc2n[nH]c(NC(=O)c3ccc(cc3)N4CCN(C)CC4)c2C1)c5ccccc5 | -0.14602 |
Clc1ccccc1CN2CCc3sccc3C2 | 1.068012 |
CCN1C(=O)C=Cc2cc(COc3cc(F)cc(c3)C4(CCOCC4)OC)ccc12 | 1.42557 |
C[S+]([O-])CCN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3 | 0.826869 |
Clc1cc(Nc2ncnc3[nH]nc(OCCN4CCCC4)c23)ccc1OCc5ccccn5 | 0.57741 |
CCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)c2cc1OC | -0.046236 |
COc1ccnc(CSc2nc3ccccc3[nH]2)c1 | 0.594041 |
COc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4 | -0.653253 |
Oc1c2C(=O)N(NC(=O)c2nc3cc(Cl)ccc13)C(C4CCCC4)c5ccccn5 | -0.229173 |
CCCSc1nc(N[C@@H]2C[C@H]2c3ccccc3)c4nnn([C@@H]5C[C@H](CO)[C@@H](O)[C@H]5O)c4n1 | 1.508723 |
CCOC(=O)CN(c1ccccc1C)S(=O)(=O)c2ccc(Cl)cc2 | 1.541984 |
CC(C)Cc1ccc(cc1)[C@H](C)C(=O)NS(=O)(=O)C | -1.343422 |
CC(=O)Nc1nnc(s1)S(=O)(=O)N | -2.45767 |
CCN(C1CCN(CC[C@H](c2ccc(cc2)S(=O)(=O)C)c3cccc(F)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C | 0.602356 |
COc1cc2ncc(C(=O)N)c(Nc3cccc(F)c3F)c2cc1OC | 0.535834 |
Cc1c(Cl)ccc(OC2CCN(CC2)C3CCN(CC3)C(=O)c4cccc(c4)S(=O)(=O)C)c1Cl | 0.959914 |
Clc1ccc2ncc(c3cccc(NC4CNC4)n3)n2c1 | -0.819558 |
Cc1cccc(n1)c2nc3cc(Cl)ccc3[nH]2 | 1.600191 |
CS(=O)(=O)c1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N | -0.395479 |
Subsets and Splits