smiles
stringlengths 11
267
| lipo
float64 -1.5
4.5
|
|---|---|
CCN(CC)S(=O)(=O)c1ccc(cc1)c2cc(ccc2OCC(=O)O)C(F)(F)F | 0.67 |
CN(C)CCOC(C)(c1ccccc1)c2ccccn2 | -0.2 |
NCCc1ccc(O)c2nc(O)sc12 | 0.33 |
COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c3cccnc13 | 2.09 |
CN(C)CC(O)COc1ccc(Nc2nccc(n2)N(CC#C)c3cc(Cl)ccc3Cl)cc1 | 3.2 |
COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3 | 2.23 |
OCC(=O)N1CCC[C@@H]1COc2cccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23 | 3.71 |
CCN(CC)C(C)C(=O)c1ccccc1 | 1.18 |
CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc3cccc(OC)c3 | 2.7 |
Oc1cc(nc2ccccc12)c3ccccc3 | 2.54 |
Cc1cc(O)ccc1N2C(=O)c3ccc(O)cc3C2=O | 2 |
FC(F)(F)c1cc(COCC(N2CCNCC2)c3cccc(Cl)c3)cc(c1)C(F)(F)F | 4.2 |
COc1cc2ncnc(Nc3cc(NC(=O)c4cccc(c4)N(C)C)ccc3Cl)c2cc1OC | 4.26 |
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(OCC45CC6CC(CC(C6)C4)C5)nc23 | 3.58 |
CC(C)NC(=O)c1ccc(C)c(c1)N2C=Nc3ccc(cc3C2=O)N4CCN(C)CC4 | 1.56 |
C[C@H](Nc1nc(Nc2ncc(C)s2)c(F)c(n1)N3CCOCC3)c4ncc(F)cn4 | 3.27 |
OC(=O)c1ccc(cc1)c2nnn(Cc3ccccc3F)n2 | 0.3 |
CC(C)NCC(O)COc1nccs1 | -0.97 |
CNC(=O)c1cccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1 | 1.93 |
CC(C)NCC(O)COc1ccccc1CC=C | 0.99 |
CC(=O)Nc1ccc2c(c1)c(cn2CCO)c3cc(NC4CC4)n5ncc(C#N)c5n3 | 2.71 |
OC(=O)c1ccccc1O | -1.36 |
Cn1cnc(c2ccccc2)c1c3cc4c(N)ncnc4s3 | 2.94 |
CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 | 0.44 |
CC(C)C[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3 | 0.91 |
COc1ccc(Cl)c(Nc2ncnc3cc(OC)cc(OC4CCN(C)CC4)c23)c1 | 3.6 |
CCOC(=O)c1ccc(OCCC2CCN(CC2)c3ccc(C)nn3)nc1 | 3.76 |
Cc1ccc2nc(CCNCCCO)ccc2c1NC(=O)CC34CC5CC(CC(C5)C3)C4 | 1.18 |
OCC(CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(NC4CC4)sc13 | 3.11 |
CCN(C1CCN(CCC(c2ccccc2)c3ccc(cc3)C#N)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C | 2.76 |
C[C@@H](COCCCS(=O)(=O)CCNCCc1ccc(O)c2nc(O)sc12)c3ccccc3 | 2.32 |
CN(C)CC(O)COc1ccc(Nc2ncc(C)c(Nc3ccccc3)n2)cc1 | 2 |
CCCSc1nc(ccc1C(=O)NC2CCCCC2)N3CCCC(C3)C(=O)O | 1.72 |
C[C@@H]1CCCN1CCc2oc3ccc(cc3c2)c4ccc(cc4)C#N | 3.51 |
COc1cc2ncc(C(=O)N)c(Nc3cccc(Cl)c3)c2cc1OC | 3.5 |
Brc1ccc(cc1)S(=O)(=O)NCC(N2CCCCCC2)c3ccccc3 | 3.21 |
Oc1ccccc1CCC(=O)Nc2ccccc2 | 2.71 |
C[C@@H]1CN[C@@H]2[C@@H](C1)O[C@]3(CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC4=C3C)[C@@H]2C | 2.63 |
NC(=O)N1c2ccccc2C[C@H](O)c3ccccc13 | 0.79 |
Nc1nnc(s1)c2ccccc2 | 1.8 |
Fc1ccc(C2CCN(CC2)C(=S)COCc3ccncc3)c(Cl)c1 | 4.23 |
COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC | -0.73 |
C[C@H]1CCCN1CCc2oc3ccc(cc3c2)c4ccc(cc4)C#N | 3.25 |
COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)n[nH]1 | 2.53 |
CC(N1NC(=O)C2=C(C1=O)C(=O)c3ccc(Cl)cc3N2)c4ccsc4 | 0.9 |
CCN1CCN(CC1)C(=O)c2cc3cc(F)ccc3[nH]2 | 2.28 |
CC(C)C[C@H](CO)Nc1nc(SCc2ccccc2)nc3nc(N)sc13 | 4.2 |
CN1CCC[C@@H]1CCO[C@](C)(c2ccccc2)c3ccc(Cl)cc3 | 3.48 |
O=C(N[C@H]1CN2CCC1CC2)c3ccc(s3)c4ccccc4 | 1.9 |
CC(NCC(O)c1ccc(cc1)[N+](=O)[O-])C23CC4CC(CC(C4)C2)C3 | 3.53 |
CC1=CN(C2CCCN(Cc3cccc(Oc4ccc(C)cc4)c3)C2)C(=O)NC1=O | 3.38 |
CCCN(CCNCCc1ccc(O)c2NC(=O)Sc12)C(=O)CCOCCc3ccccc3 | 2.23 |
O=C1N=C(NCc2ccccc2)SN1Cc3ccccc3 | 3.01 |
COc1cc(OC)c(cc1NC(=O)Cc2ccnc(F)c2)S(=O)(=O)N3c4ccccc4Oc5ccccc35 | 3.37 |
OC(=O)c1ccc2c(c1)nc(Nc3cccc(Cl)c3)c4ccncc24 | 1.29 |
NC(=N)Nc1nc(CSCCC(=N)NS(=O)(=O)N)cs1 | -0.6 |
CN(CCO)C(=O)c1ccc(cc1)[C@@H](N2CCN(Cc3ccc(F)cc3)CC2)c4cccc(NC(=O)C5CC5)c4 | 3.38 |
CCN(C1CCN(CC[C@H](C2CCN(CC2)S(=O)(=O)C)c3cccc(c3)C(F)(F)F)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C | 1.9 |
CN1CCCC(COc2nccc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)n2)C1 | 1.9 |
O[C@H](CNC(=O)C1=CNC(=O)c2c(F)cccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4 | 3.15 |
CN(C)CCCN(C)S(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4ccccn34)cc1 | 2.16 |
OC1=CC(=O)C2=C(O1)c3ccccc3N(Cc4ccccc4)C2=O | 1.97 |
CC(O)(C(=O)Nc1ccc(cc1)S(=O)(=O)c2ccc(O)cc2)C(F)(F)F | 2.78 |
CCCSc1ncccc1C(=O)N(C)[C@H]2[C@@H]3CC4C[C@H]2C[C@@](O)(C4)C3 | 2.48 |
Cn1cncc1c2c3C(=O)N(CC#CCO)C(=O)N(CC4CC4)c3nn2Cc5ccnc6ccc(Cl)cc56 | 2.55 |
Fc1cccc(F)c1CS(=O)(=O)N2CCN(CC2)c3ncccc3C(F)(F)F | 3.9 |
CS(=O)(=O)c1ccc(cc1)c2cc(C(=O)N[C@H]3CCCNC3)c(NC(=O)N)s2 | 0.68 |
Cc1onc(C(=O)N)c1C(=O)Nc2nccs2 | 1.63 |
CNCCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2 | 1.92 |
CCn1cnc(c2ccccc2)c1c3nc4c(N)ncnc4s3 | 2.97 |
CCCc1c(O)c(ccc1OCCCCSCC(=O)O)C(=O)C | 1.3 |
CN(c1ncccc1CNc2nc(Nc3ccc4NC(=O)Cc4c3)ncc2C(F)(F)F)S(=O)(=O)C | 2.63 |
CCc1nc2cc(O)ccc2c(Oc3ccc(\C=C\C(=O)O)cc3)c1c4ccccc4 | 3 |
Cc1ccc(s1)C(NC(=O)c2ccccc2O)C(=O)Nc3c(C)cccc3C | 4.05 |
COCCOc1nc(N)c2NC(=O)N(Cc3cccc(CC(=O)OC)c3)c2n1 | 1.86 |
C[S+]([O-])c1ccc(cc1)c2nc(c3ccc(F)cc3)c([nH]2)c4ccncc4 | 3.34 |
CCC(CC)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c2ccc(C)cc2 | 1.88 |
CN1CCN(CC(=O)Nc2ccc(C3=CC=CN4C(=O)C=C(N=C34)N5CCOCC5)c6sc7ccccc7c26)CC1 | 2.6 |
NC1=NC2(CCN(CC2)C(=O)c3ccc(nc3)C#N)Nc4c(F)ccc(F)c14 | 0.79 |
CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3Cc4cccnc4C3)c(F)c2 | 2.88 |
CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2ccccc12)c3ccccc3)c4cccnc4 | 2.2 |
OCC(=O)N1CCC(CC1)c2[nH]nc(c3ccc(Cl)cc3F)c2c4ccncn4 | 1.79 |
CC(C)Oc1cc(n[nH]1)n2cnc3ccc(N[C@@H](CO)c4ccc(F)cn4)nc23 | 2.79 |
NC(=O)c1cnc2[nH]c(nc2c1NCCCNC(=O)C3CCC3)c4ccc(OCCN5CCCCC5)cc4 | 2.48 |
CNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c2ccc(Cl)cc2 | 3 |
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(C(=O)NCCN(C)C)c(F)c3)n2 | 1.96 |
CC1(CCC(=O)N1Cc2cccs2)C(=O)NC3CCCCC3 | 2.15 |
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CCN(CC5)C(=O)N | 3.3 |
NC(=O)c1cccc(c1)[S+]([O-])[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4 | 1.1 |
CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(cc3)C(F)(F)F)cc2)nc(N(C)C)c1CC(=O)O | 1.46 |
CCC(CC)NC(=O)c1nnn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3 | 0.46 |
Nc1nc(SCc2ccccc2)nc3c1ncn3[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O | 1.24 |
CN1C(=O)N(C)c2[nH]c(nc2C1=O)c3cccnc3 | 0.7 |
CO[C@@H]1CN(Cc2ccc(cc2)C(F)(F)F)CC[C@@H]1N(C)C(=O)Cc3ccc(cc3)n4cnnn4 | 3.1 |
COc1ccc2cc(ccc2c1)[C@H](C)C(=O)O | 0.13 |
CN(C)C1=C(C)N(C)N(C1=O)c2ccccc2 | 0.78 |
CCC(CC)CNC(=O)c1ccc2c(c1)c(Cc3ccc(cc3OC)C(=O)NS(=O)(=O)c4ccccc4C)cn2C | 2.7 |
NC(=O)c1cncc(c1)c2ccc(cc2)[C@@H]3CC[C@@H](CC(=O)O)CC3 | 0.22 |
CC(C(=O)O)c1ccc(c(F)c1)c2ccccc2 | 0.85 |
COc1cc(ccc1Nc2ncc(c(n2)c3cnc4ccccn34)C(F)(F)F)N5CCN(CC5)C(=O)C | 3.7 |
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