smiles
stringlengths 11
267
| lipo
float64 -1.5
4.5
|
|---|---|
Cc1cc(N)n(n1)c2ccccc2 | 1.25 |
Cn1cc(nc1c2c3C(=O)N(CC=C)C(=O)N(CC4CC4)c3nn2Cc5ccnc6ccc(Cl)cc56)C#N | 3.92 |
OC(=O)C[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3cc4cc(F)ccc4[nH]3 | 1.26 |
NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1Cl | -0.09 |
CC(=O)N1CCN(CC(O)COc2ccc(Br)cc2)CC1 | 1.6 |
Clc1ccc(cc1Cl)C2=CSC3=NCCN23 | 1.54 |
O=S(=O)(NCC(N1CCCCCC1)c2ccccc2)c3ccc(cc3)C#N | 2.86 |
O=C1C=CN=C2C=C(C=CN12)C#Cc3ccccc3 | 2.9 |
COc1ncc2N=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2n1 | -0.14 |
CC(C)N(C(C)C)C(=O)C(C(CNC(=O)NCc1ccccc1F)c2ccccc2)c3cccnc3 | 4.2 |
Cc1sc(CN2CCNCC2)cc1C(=O)NCC34CC5CC(CC(C5)C3)C4 | 2.55 |
Cc1cc(CCCOc2c(C)cc(cc2C)c3noc(n3)C(F)(F)F)on1 | 3.63 |
CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2ccccc2)NC(=O)OCc3ccccc3)C(=O)C(F)(F)F | 2.12 |
COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)c2cc1OCCN6CCCCC6 | 3.35 |
NC(=O)c1cncc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)n1 | 1.1 |
COc1cc2c(Nc3cccc(Cl)c3Cl)c(cnc2cc1NCCN(C)C)C(=O)N | 3.41 |
CN1C(C(=O)Nc2ncc(C)s2)C(=O)c3ccccc3S1(=O)=O | 0.3 |
CC1=CN([C@H]2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C2)C(=O)NC1=O | -0.55 |
CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)\C)cc(O)c4c3C2=O | 1.19 |
CCN1C=C(C(=O)O)C(=O)c2cc(F)c(nc12)N3CCNCC3 | -0.83 |
COc1ccc2c(C)cc(N[C@H]3CC[C@@H](C3)NCc4cn(C)c5ccccc45)nc2c1 | 2.53 |
Cc1ccn2c(c(C)nc2c1)c3ccnc(N)n3 | 2.39 |
Cc1cc2NC(=O)C(=CC(=O)c2cc1C)O | 1.99 |
COc1cc(N2CCCN(C)CC2)c3NC(=CC(=O)c3c1)C(=O)Nc4ccc(cc4)N5CCOCC5 | 2.1 |
CC(C)(c1cc(nc(n1)c2cccc3[nH]ccc23)N4CCOCC4)S(=O)(=O)C | 2.65 |
CC(C)(C)OC(=O)c1ncn2c1[C@@H]3CCCN3C(=O)c4c(Br)cccc24 | 2.48 |
COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC | 2.6 |
CC[C@H](NC(=O)c1c(CC[S+](C)[O-])c(nc2ccccc12)c3ccccc3)c4ccccc4 | 3.15 |
CCS(=O)(=O)c1ccc(c(C)c1)c2cc(Cl)ccc2OCC(=O)O | -0.65 |
Fc1ccccc1Nc2oc(nn2)C(=O)Nc3ccc(cc3)N4CCOCC4 | 3.05 |
Nc1ccc2c(c1)C(=O)C(=O)c3cc(N)ccc23 | 1.72 |
COC(=O)N1CCOc2cc(COc3ccccc3)cnc12 | 2.5 |
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NS(=O)(=O)c3ccccc3)C(=O)C(F)(F)F | 2.26 |
N[C@@H]1CCCN(C1)c2c(Cl)cccc2\C=C\3/SC(=O)NC3=O | 1.97 |
CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2ccccc12)c3cccs3)c4ccccc4 | 3.56 |
CCN(C)C(=O)c1ccc(cc1)C(=C2CCN(Cc3ccc(F)cc3)CC2)c4ccccc4NC(=O)C | 2.79 |
Nc1nccc(n1)c2cc3C(=O)NC[C@@H](CCF)c3[nH]2 | 0.51 |
CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(=O)O)c5nc6ccccc6n5C | 2.21 |
COc1ccc2nccc([C@@H](O)[C@@H]3C[C@H]4CCN3C[C@@H]4C=C)c2c1 | 2.26 |
FC(F)(F)c1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)N3CCN(CC3)c4ccncc4Cl | 3.54 |
OCC(CO)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3 | 3.56 |
Cn1c(ccc1c2ccc3NC(=S)OC(C)(C)c3c2)C#N | 3.4 |
CS(=O)(=O)c1ccc(c[n+]1[O-])C(=O)Nc2ccc(F)cc2 | 0.84 |
Nc1nccc(n1)n2ccc3ccccc23 | 2.71 |
CCN(C1CCN(CCC(N2CCC(CC2)C(=O)C)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C | 0.9 |
CCN(CC)C(=O)c1ccc(cc1)[C@@H](N2CCN(Cc3ccc(F)cc3)CC2)c4cccc(NC(=O)C5CC5)c4 | 3.99 |
CC(C)Cc1ccc(cc1)C(C)C(=O)NS(=O)(=O)C | 0.78 |
Cc1cc(NC(=O)c2ccccc2)n[nH]1 | 1.75 |
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3NC(=O)C=Nc13 | 3.1 |
CC1=CN([C@H]2CCCN(C2)[C@@H](CC(C)(C)C)c3ccc(C(=O)O)c(Oc4cccc(Br)c4)c3)C(=O)NC1=O | 1.12 |
CC(C)(NC(=O)c1sccc1Oc2ccc(F)cc2[N+](=O)[O-])C#C | 3 |
Nc1nc2nc(cc(n2n1)C(F)(F)F)c3cccs3 | 2.01 |
Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c2nc3ccccc3[nH]2 | 2.7 |
NC1=CC2=NNC(=O)N2c3cc(ccc13)c4cccs4 | 3.26 |
Nc1nc2ccc(cc2[nH]1)C(=O)c3ccccc3 | 2.29 |
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F | -1.5 |
CN1C=C(C(=O)c2c(O)cc(O)cc12)c3ccc(O)cc3 | 2.2 |
CC(C)Oc1ccc2C(=O)C(=COc2c1)c3ccccc3 | 4.07 |
NC(=O)N(c1ccc(C(=O)N)c(n1)c2ccc(F)cc2F)c3c(F)cccc3F | 1.6 |
CCCNC(=O)c1nnc2c(cccc2c1N)c3cc(C)ccc3OC | 3.99 |
CNC(=O)c1ccc(CN2CCC(CC2)c3ccc(cc3)C(=O)Nc4ccccc4N)cc1 | 1.99 |
C[C@H](NC(=O)c1c(C)nn(C2CCSCC2)c1NS(=O)(=O)c3ccc(C)cc3)C(C)(C)C | 1.29 |
CC[C@H]1[C@@H](Cc2cncn2C)COC1=O | -0.37 |
NC1=CC2=NNC(=O)N2c3cc(ccc13)c4ccc[nH]4 | 2.3 |
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3c[nH]c4ncccc34)c2C(=O)N5CC[C@@H](O)C5 | 1.71 |
CCOc1cccc(\C=C\2/SC(=O)NC2=O)c1N3CCC[C@@H](N)C3 | 1.86 |
CS(=O)(=O)C1(CCOCC1)c2cc(nc(n2)c3cccc4[nH]ccc34)N5CCOCC5 | 2.4 |
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)OCc3ccncc3)C(=O)C(F)(F)F | 2.41 |
Cc1ccc(cc1)S(=O)(=O)Nc2c(C(=O)NC3CCCCC3)c(C)nn2c4ccccc4 | 1.68 |
CN1C(=O)C(=Cc2cnc(NC3CCOCC3)nc12)Oc4ccc(F)cc4F | 2.76 |
O=C1Oc2ccccc2C=C1c3ccccc3 | 3.22 |
COc1ccccc1C(=O)NCC23CC4CC(CC(C4)C2)C3 | 4.43 |
Cc1nc(cs1)C(=O)N2CCCC3(CCN(Cc4ccccc4)CC3)C2 | 0.24 |
CS(=O)(=O)n1c2ccccc2c3cc(NC(=O)N4CCOCC4)ccc13 | 2.7 |
CCOc1ccccc1c2ccc(cc2)c3nc4ccc(F)cc4c(C(=O)O)c3C | 1.18 |
CC(C)(C)C(=O)Nc1ccc2c(c1)C(=O)C(=O)c3ccccc23 | 2.83 |
CN1CCN(CC1)C(=O)OC2N(C(=O)c3nccnc23)c4ccc(Cl)cn4 | 1.1 |
Nc1ncnc2oc(c3cocc3)c(c4occc4)c12 | 3.1 |
OC(=O)c1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1 | 1.65 |
Oc1ccc(O)c2C(=O)C=CC(=O)c12 | 1.91 |
CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccccn2 | 0.24 |
C[C@@H](Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)N(C)CCO | 3.56 |
Oc1ccc2C(=O)C(=COc2c1)c3ccc(O)c(O)c3 | 1.88 |
Brc1ccc2oc3C(=O)NC(=Nc3c2c1)[C@@H]4CCCN4 | 2.19 |
C[C@@H]1CN(CCN1c2ncc(OCc3ccc(cc3C#N)S(=O)(=O)C)cn2)C(=O)OC(C)(C)C | 3.3 |
CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2 | 3.47 |
Cc1cnc(NS(=O)(=O)c2ccccc2)c(C)n1 | -0.03 |
CCCC(=O)NCc1cncc(c1)c2ccc(F)cc2OC | 2.9 |
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)Cc3ccc(cc3)C(=O)O)C(=O)C(F)(F)F | 0.35 |
Cc1nnc2CN=C(c3ccccc3Cl)c4cc(Cl)ccc4n12 | 2.34 |
C[C@@H]1CN(CCN1C(=O)[C@@H]2CCCC[C@H]2C(=O)NC3(CC3)C#N)c4ccc5c(c4)c(C)nn5C | 2.8 |
Cn1cc(cc1c2c3C(=O)N(CCO)C(=O)N(CC4CC4)c3nn2Cc5ccnc6ccc(Cl)cc56)C#N | 3 |
Cc1cccc(n1)c2nc3cc(Cl)ccc3[nH]2 | 4.1 |
COC(=O)c1ccc(CC(=O)N(C)C2CCN(CCC(c3ccccc3)c4ccccc4)CC2)cc1 | 4 |
F[C@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@H]1NCc4ccc5OCC(=O)Nc5n4 | 0.66 |
C[C@H](NC(=O)c1c(C)nn(C2CCN(CC(F)(F)F)CC2)c1NS(=O)(=O)c3ccc(C)cc3)C(C)(C)C | 1.08 |
C[C@@H]1CN(CC2(CC2)C(=O)N)CCN1S(=O)(=O)c3ccc(cc3)C(C)(O)C(F)(F)F | 1.03 |
c1ccc2[nH]ncc2c1 | 1.9 |
COCCS(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc(C)n3C(C)C)cc1 | 2.56 |
Oc1ccc(CCNCCS(=O)(=O)CCCOCCc2ccccc2)c3sc(O)nc13 | 2.61 |
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