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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