smiles
stringlengths 11
267
| lipo
float64 -1.5
4.5
|
|---|---|
CCOc1ccc(cc1)N2C(=O)c3cccnc3N=C2[C@@H](C)N(Cc4cccnc4)C(=O)Cc5ccc(OC(F)(F)F)cc5 | 3.7 |
COc1cc2nc(Nc3ccc(cc3)[C@@H](C)NC(=O)C)ncc2cc1c4ccncc4 | 3.11 |
O=C(Nc1nccs1)[C@H](CC2CCOCC2)c3ccc(cc3)S(=O)(=O)C4CC4 | 2.55 |
Cc1cccc(NS(=O)(=O)c2cccc3nonc23)c1 | 3 |
CCOc1cc2nnc(C(=O)N)c(Nc3cc(C)ccc3F)c2cc1N4CCN(C)CC4 | 3.02 |
O=S(=O)(Nc1ccccc1c2ccccc2)c3ccccc3 | 3.96 |
CC1=C(C)C(=O)C(=C(C)C1=O)C(CCCCCC(=O)O)c2ccccc2 | 2.48 |
Cc1c(Cl)ccc(OC2CCN(C[C@H](O)CNC(=O)C3=CNC(=O)C=C3C(F)(F)F)CC2)c1Cl | 3.14 |
Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4ccc(N)nn4 | 2.47 |
CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2cc(Cl)ccc12)c3ccccc3)c4ccccc4 | 3.07 |
Fc1ccc(cc1)C(NC(=O)CC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2)C5=CNC(=O)C=C5 | 3.04 |
CCS(=O)(=O)c1ccc(c(C)c1)c2cc(ccc2OCC(=O)O)C(F)(F)F | -0.45 |
CC(N1NC(=O)C2=C(C1=O)C(=O)c3ccc(Cl)cc3N2)c4oc5ccccc5c4 | 2.1 |
Cc1cc(CNc2nccc(Nc3cc(C)[nH]n3)n2)on1 | 1.86 |
CCCC(=O)Nc1ccc2c3ccccc3C(=O)C(=O)c2c1 | 2.81 |
CC(C)(O)c1ccccc1CC[C@@H](SCC2(CC(=O)O)CC2)c3cccc(\C=C\c4ccc5ccc(Cl)cc5n4)c3 | 3.45 |
Clc1ccc(Nc2nnc(Cc3ccncc3)c4ccccc24)cc1 | 3.7 |
Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2 | 0.88 |
COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 | 2.21 |
Cc1nc(C)c(nc1C(=O)N)c2ccc(cc2)[C@@H]3CC[C@@H](CCC(=O)O)CC3 | 1.6 |
NC(=O)Cc1ccccc1 | 0.3 |
CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@]4(O)[C@@H]3CC[C@]2(O)C1)C5=CC(=O)OC5 | 0.64 |
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN4CCC[C@H]4C(=O)N | 3.58 |
CC(C)NNC(=O)c1ccncc1 | 0.33 |
NC(=O)Nc1sc(cc1C(=O)N)c2ccccc2 | 2.42 |
Nc1ccc(N=Nc2ccccc2)c(N)n1 | 3.22 |
CCCSc1nc(NC)ccc1C(=O)N[C@@H]2C3CC4CC2C[C@@](O)(C4)C3 | 3.27 |
Oc1ccc(cc1)c2oc3c(cc(O)cc3n2)C#N | 3.6 |
OC(=O)[C@H](Cc1ccc(cc1)C#CCCNc2ccccn2)NC(=O)c3c(Cl)cccc3Cl | 0.27 |
O=C1CCOc2nc(ccc12)C#CC3CCCCC3 | 3.3 |
Cc1ccc(cc1)N2NC(=O)c3cccnc23 | 2.1 |
COc1ccc(cc1)C(=O)N2CCCC2=O | 0.93 |
CNCc1ccc(cc1)c2[nH]c3cc(F)cc4C(=O)NCCc2c34 | 1.17 |
Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]56[C@@H](Oc1c25)c7[nH]c8[C@@H]9Oc%10c(O)ccc%11C[C@H]%12N(CC%13CC%13)CC[C@@]9(c%10%11)[C@@]%12(O)Cc8c7C[C@@]36O | 1.41 |
Clc1cccc2[nH]ncc12 | 2.5 |
Brc1ccccc1NC(=O)Nc2ccc(C#N)c3[nH]nnc23 | 1.64 |
Nc1ccc(Cl)c(c1)c2oc3cccnc3n2 | 1.97 |
C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc3ccc(Cl)cc3NC(=O)N | 1.91 |
CN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)c4ccncc4 | 2.8 |
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)C#N)n2 | 3.62 |
O[C@@H]1CCN(C1)c2ccc3c(NC(=O)CNc4cccc(c4)C#N)c(Cl)ccc3n2 | 2.39 |
O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4nc5CCOCc5s4 | 1.42 |
Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCN(CC4)c5ccccn5 | 2.55 |
Cc1ccc(cc1)C(=O)Oc2ccc(cc2OC(=O)c3ccc(C)cc3)C(O)CNC(C)(C)C | 3.57 |
CCCCC(CC)CNC(=O)c1ccc2c(c1)c(Cc3ccc(cc3OC)C(=O)NS(=O)(=O)c4ccccc4C)cn2C | 3.66 |
CCN(C1CCN(CCC(c2ccccc2)c3ccc(cc3)S(=O)(=O)C)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C | 1.73 |
C[C@H](NC(=O)c1c(C)nn(C2CCS(=O)(=O)CC2)c1NS(=O)(=O)c3ccc(C)cc3)C(C)(C)C | 0.25 |
COCCOc1nc(N)c2NC(=O)N(Cc3ccccc3)c2n1 | 2.26 |
CC(C)N(c1ccnc(Nc2cc(cc(c2)N3CCOCC3)N4CCOCC4)n1)c5cc(CO)ccc5C | 3.9 |
NC(=O)c1cc(C(=O)N)n(n1)c2cccc(c2)c3cc(ccc3C(F)(F)F)C(F)(F)F | 3.4 |
CS(=O)(=O)Nc1cc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)cc(c1)C(=O)N | 2.28 |
Oc1cc(cc(c1)C(F)(F)F)C(=O)Nc2cccc(c2)c3nnn[nH]3 | 0.8 |
N#Cc1cccc(c1)c2cccc(c2)c3nn[nH]n3 | 0.7 |
COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3NC(=O)COc23)cc1 | 0.79 |
NC1(CCC1)c2ccc(cc2)c3ncc4cnccc4c3c5ccccc5 | 2.2 |
Fc1ccccc1C(=O)Nc2c(cnn2c3ccccc3)C#N | 1.7 |
CC1=CC(=O)Nc2ccccc12 | 1.9 |
C[C@H](Cc1cccc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c1)NC[C@H](O)c5ccc(O)c(CO)c5 | 2.4 |
Oc1ccc(cc1)c2ccc(cc2)C3(O)CN4CCC3CC4 | 0.95 |
CNC(=O)c1snnc1c2ccccc2 | 1.23 |
CC(C)(C)NC(=O)Nc1cccc(CN2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3)c1 | 1.77 |
CN1CCN(CC1)c2nc(NCCNc3ccc(cc3)[N+](=O)[O-])c4ccccc4n2 | 2.91 |
OC(=O)CSCC(=O)Nc1nc(cs1)c2ccc(F)cc2 | -0.2 |
OC(=O)[C@H](Cc1ccc(OCCNc2ccccn2)cc1)NC(=O)c3c(Cl)cccc3Cl | -0.48 |
CC(C)(C)OC(=O)N1CCC(CC1)c2ncc(OCc3ccc(cc3)S(=O)(=O)C)cn2 | 2.8 |
CC(C)CN1C(=O)NC(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2C(=O)N4CCC4 | 3 |
Nc1ncnc2c1c(COc3cccc(Cl)c3)nn2C4CCOCC4 | 3.17 |
O=C(COCc1ccccc1)Nc2ccc3c(c2)C(=O)C(=O)c4ccccc34 | 3.21 |
OCc1ccc2ccn(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1 | 3.09 |
CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 | -0.96 |
NC1(CCC1)c2ccc(cc2)c3c(ccc4ccnn34)c5ccccc5 | 2.9 |
CN(C1CCN(Cc2ccc(cc2)C(F)(F)F)CC1)C(=O)Cc3ccc(cc3)n4cnnn4 | 3 |
CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3ccoc3C(=O)N2Cc4ccccc4 | 1.37 |
COc1ccc(N(C(C(=O)NC[C@@H](C)O)c2ccccc2F)C(=O)c3occc3C)c(OC)c1 | 2.04 |
CCCc1c(O)c(ccc1OCc2cccc(NC(=O)Cc3ccccc3C(=O)O)c2)C(=O)C | 2.95 |
CC(C)OC(=O)N1CC2COCC(C1)C2Oc3ncnc(Oc4cccnc4C)c3C | 3.1 |
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nccnc13 | 3.15 |
NC(=O)c1cnc(c2ccc(cc2)C3(N)CCC3)c(c1)c4ccccc4 | 1.3 |
C[C@H](CO)Nc1nc(SCc2ccccc2)nc3NC(=O)Sc13 | 2.86 |
NCC[C@@H](Oc1cc(Cl)c(F)cc1C#N)c2ccccc2 | 0.77 |
CN(c1ccnc(Nc2cc(OC3CCOCC3)cc(c2)N4CCOCC4)n1)c5cc(CO)ccc5C | 3.7 |
CC(C)(CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(N)sc13 | 3.37 |
Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3 | 3.83 |
CC(C)(C)NS(=O)(=O)c1cncc(c1)c2ccc3nc(NC(=O)NCC(=O)N4CCCC4)nn3c2 | 1.37 |
O=C(Nc1ccccn1)c2ccccc2 | 2.2 |
ON1C(=O)N(CC2COc3ccccc3O2)c4ccsc4C1=O | 1.44 |
S(c1ccccc1)c2ccc3ccccc3n2 | 3.92 |
FC(F)(F)c1cc(C(=O)Nc2cccc(c2)c3nnn[nH]3)c4nc[nH]c4c1 | 1.1 |
COC[C@H](C)Oc1cc(Oc2ccc(Cl)cc2)cc(c1)C(=O)Nc3ccc(cn3)C(=O)O | 1.69 |
C[C@@H]1CN(CCN1C(=O)[C@@H]2CCCC[C@H]2C(=O)NC3(CC3)C#N)c4ccccc4 | 2.35 |
COc1ccc2N=CC(=O)N(CCN3CC[C@@H](NCc4cc5OCCOc5cn4)[C@H](O)C3)c2c1 | 0.9 |
COCCOCCOc1ccc(cc1)c2cc(C(=O)N)c(NC(=O)N)s2 | 2.21 |
CCc1nc(N)nc(N)c1c2ccc(Cl)cc2 | 2.31 |
C[C@@H](C(=O)NCCN1CCCC1)c2ccc(OS(=O)(=O)C(F)(F)F)cc2 | 1.64 |
Nc1ccc(OCCc2ccccc2)cc1 | 2.71 |
OC(=O)CCc1ccc(OCc2cccc(Br)c2)cc1 | 1.67 |
Fc1cnc(NC(=O)C(CC2CCOCC2)c3ccc(cc3)S(=O)(=O)C4CC4)s1 | 3.3 |
CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)NC4CCN(C)CC4)ncc2F | 2.13 |
Oc1ccc2OC(=CC(=O)c2c1)c3ccccc3 | 3.6 |
CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2cccs2)NC(=O)OCC(F)(F)F)C(=O)C(F)(F)F | 2.32 |
Subsets and Splits