smiles
stringlengths 11
267
| lipo
float64 -1.5
4.5
|
|---|---|
O=C1N(Cc2ccccc12)C3CCN(CCC(c4ccccc4)c5ccccc5)CC3 | 4.1 |
CCNC(=O)c1cc2c(c(cnc2[nH]1)c3cncc(c3)C(=O)O)n4nc(cc4C)C(F)(F)F | -0.88 |
OC(=O)[C@H](Cc1ccccc1F)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2 | 2.58 |
COc1cc2cc(nc(C)c2cc1OC)c3ccc(O)cc3O | 3.9 |
Cc1cc(NC(=O)Nc2ccc(Cl)cc2)n(n1)c3ccccc3 | 4.15 |
[O-][N+](=O)c1cccc(c1)c2ccc(OCC(CCc3ccc(cc3)C(=O)N4CCCC4)N5C(=O)CCCC5=O)cc2 | 2.31 |
Oc1ccc(cc1)C2=Cc3cccc(O)c3OC2=O | 2.8 |
OC(=O)Cc1cccc(c1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2 | 1.58 |
CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)N4CCN(CC4)C(=O)CO)ncc2F | 2.19 |
Cc1ccc(cc1)S(=O)(=O)Nc2c(cnn2c3ccccc3)C(=O)NC4CCCCC4 | 0.8 |
Cn1cncc1c2c3C(=O)N(C4CC4)C(=O)N(CC5CC5)c3nn2Cc6ccnc7ccc(Cl)cc67 | 3.53 |
CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(O)c(Oc4cccc(F)c4)c3)C(=O)NC1=O | 1.6 |
CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N2CCCC2 | 2.49 |
COc1ccccc1C(=O)Nc2nc3ccccc3s2 | 3.61 |
COc1ccc(cc1)c2csc(n2)N(CCCN3CCOCC3)C(=O)c4occc4 | 3.34 |
O=C1CCCc2nc(ccc12)C#Cc3ccccc3 | 3.53 |
C(CCNc1cc(nc2ccccc12)c3ccccc3)CNc4cc(nc5ccccc45)c6ccccc6 | 3.65 |
CCCSc1nc(N[C@@H]2C[C@H]2c3ccccc3)c4nnn([C@@H]5C[C@H](CO)[C@@H](O)[C@H]5O)c4n1 | 3.99 |
NC(=O)c1cccc(C[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1 | 1.19 |
OC(CN1CCCCC1)(C(=O)c2ccccc2)c3ccccc3 | 3.41 |
CCc1ccc(CCNCCCSCCNC[C@H](O)c2ccc(O)c3NC(=O)Sc23)cc1 | 0.86 |
CN1CCN(CC1)S(=O)(=O)c2ccc(c(C)c2)c3cnc(N)c(n3)C(=O)Nc4cccnc4 | 2.6 |
C[C@H](O)C(=O)N1CCN(CC1)c2ccc(Nc3nccc(n3)c4cnc(C)n4C(C)C)cc2 | 2.15 |
CN(C)c1nc(nc(n1)N(C)C)N(C)C | 2.44 |
COC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 | 3.2 |
OC1=NC(=O)CN1N=Cc2oc(cc2)c3ccc(cc3)[N+](=O)[O-] | 1.35 |
NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(CCCN4CCCC4)c5ccc(Cl)cc5 | 1.3 |
O=C(CS(=O)(=O)c1ccccc1)c2ccccc2 | 1.86 |
Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)cc4C | 1.79 |
COc1cccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1C | 4.21 |
O=C(Cc1ccccc1)Nc2nccs2 | 2.5 |
O=C(Nc1cccc2cccnc12)[C@@H]3CC[C@H](CC3)N4C(=O)[C@@H]5[C@@H]6CC[C@@H](C6)[C@@H]5C4=O | 3.94 |
O=C(Cc1cccc2ccccc12)Nc3ccccc3 | 3.9 |
CNC1(C)C2CCC(C2)C1(C)C | -0.84 |
N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc3cc(F)c(F)cc3F | 0.31 |
CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-] | 3.46 |
C[C@H](CO)Nc1nc(SCc2csc(C)n2)nc3nc(N)sc13 | 1.73 |
COc1cc(cc(OC)c1OC)C(=O)N2CC[C@@](CCN3CCC(CC3)(C(=O)N)c4ccccc4)(C2)c5ccc(Cl)c(Cl)c5 | 3.23 |
C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc5cscn5)c3)c12)C(=O)N6CCOCC6 | 2.81 |
O=S(=O)(Nc1cccnc1)c2cccs2 | 0.54 |
Brc1ccc(cc1)C(=O)Cn2cnc3ccccc23 | 3.22 |
CCCc1nc2c(N)nc3ccccc3c2s1 | 4.09 |
OC(=O)C1Cc2c([nH]c3ccccc23)C(N1)c4ccccc4 | 0.78 |
COc1cc(CNc2nc3ccccc3[nH]2)cc(OC)c1OC | 2.36 |
OC1=C(C(=O)Nc2cc(Cl)ccc12)c3cccc(Oc4ccccc4)c3 | 2.96 |
CCn1c2ccccc2c3cc(NC(=O)C(C)C)ccc13 | 4.2 |
COc1ccc(CNC(=O)N(CC=C)C2CCN(CCC(c3ccccc3)c4ccccc4)CC2)cc1 | 3.6 |
COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OC[C@@H]4CCCN(C)C4 | 2.9 |
CN(c1cccc(CO)c1)c2ccnc(Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5)n2 | 2.6 |
C[C@H](CO)Nc1nc(SCc2csc(C)n2)nc3NC(=O)Sc13 | 1.73 |
Cn1nnc(n1)c2ccc(cn2)c3ccc(cc3F)N4C[C@H](COc5ccon5)OC4=O | 1.24 |
CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4OCOc34)n2)c1 | 2.83 |
NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(F)cc4F | 1.97 |
CCN(C(=O)c1oc(cc1)c2ccc(Cl)cc2)c3ccc(cc3)N4CCNCC4 | 3.3 |
O=C(CCN1CCCCC1)Nc2ccc(C3=CC=CN4C(=O)C=C(N=C34)N5CCOCC5)c6sc7ccccc7c26 | 2.9 |
Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)c3occc3 | 2.17 |
CC(C)(C)OC(=O)N1CCN(CC1)c2ncc(OCc3ccncc3F)cn2 | 3.6 |
Cc1ccc(CN2C(=O)CCSc3ccc(Cl)cc23)cc1 | 3.7 |
CC(C)C(NC(=O)CN1C(=O)c2nc(O)nc(O)c2C=C1c3ccccc3)C(=O)C(F)(F)F | 1.88 |
NC(=O)c1cccc(C[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1 | 1.11 |
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3c(C)n[nH]c3C)c2C(=O)N4C[C@H](O)CO4 | 1.07 |
O=C1N(C(=Nc2c1cnn2c3ccccc3)c4occc4)c5ccccc5 | 3.29 |
Clc1ccc(OC2CCN(CC2)C3CCN(CC3)C(=O)C4=CNC(=O)c5ccccc45)cc1Cl | 3.51 |
COc1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1 | 0.87 |
Nc1ncnc2c1nc(Sc3nc4cccc(Cl)c4s3)n2CCO | 2.37 |
COc1cc2ncnc(Nc3cc(NC(=O)c4cccc(c4)N5CCOCC5)ccc3C)c2cc1OC | 3.6 |
Cc1ccccc1C(=O)N2CCN(CC2)c3ccccn3 | 2.18 |
OC(=O)[C@H](Cc1ccc(F)cc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)cc4Cl)CC2 | 2.6 |
COc1ccc(c(OC)c1)c2cncc(CNC3CCCC3)n2 | 2.14 |
COC1CCN(CC1)C(=O)C2CCN(CCc3c([nH]c4sc(cc34)C(C)(C)C(=O)N5C6CCC5CC6)c7cc(C)cc(C)c7)CC2 | 4.09 |
C1NCC(CC=C1)c2oc3ccccc3c2 | 1.94 |
O[C@H](CNC(=O)C1=CC(=O)Nc2ccccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4 | 3.48 |
CC(C)C(NC(=O)CN1C(=O)C(=CN=C1C(C)C)NC(=O)OCc2ccccc2)C(=O)C(F)(F)F | 2.63 |
CCN(CC)C(=O)c1ccc(cc1)[C@@H](N2CCN(CCOC)CC2)c3cccc(NC(=O)C4CC4)c3 | 2.35 |
CN(C)CCCNS(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4ccccn34)cc1 | 1.9 |
Cc1nc2ncnn2c(O)c1CCOC(=O)c3c(F)cccc3F | 0.16 |
COc1ccc(F)c(F)c1C(=O)c2cnc(NC3CCN(CC3)S(=O)(=O)C)nc2N | 2.08 |
NC(=O)c1cccc(N[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1 | 1.01 |
Clc1ccc(cc1)c2cn3ccccc3n2 | 4 |
CCN1C(=O)NC(C1=O)c2ccccc2 | 1 |
CN1CCC(CC1)Oc2nccc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)n2 | 1.8 |
Nc1nc(NCc2ccccc2)nc3c1nc(O)n3Cc4ccccc4 | 3.69 |
CCN(C1CCN(CC[C@H](C2CCN(CC2)S(=O)(=O)C)c3cccc(F)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C | 1.44 |
Cc1nc(C)c(nc1C(=O)N)c2ccc([C@@H]3CC[C@H](CC(=O)O)CC3)c(Cl)c2 | 1.7 |
FC(F)(F)c1cc(CO[C@H]2CCCN[C@H]2c3ccccc3)cc(c1)C(F)(F)F | 3.6 |
CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c3ccccc3)C(=O)O)cc1)c4oc5ccccc5n4 | 2.47 |
Cc1cccc(c1)C(=O)N2CCC(CC2)C(=O)c3ccc(F)cc3 | 3.4 |
Clc1ccc(cc1Cl)[C@@H]2CNCC=CC2 | 1.95 |
COC(=O)c1ccc(CN2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3)cc1 | 1.17 |
CCN(CC)c1ncnc2c1ncn2Cc3c(Cl)cccc3Cl | 1.25 |
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CC6CNCC(C5)O6 | 2.3 |
CCCS(=O)(=O)N1N=Cc2cc(Cl)ccc2B1O | -0.4 |
CNc1ccc2ncc(c3cccc(O)c3)n2n1 | 2.99 |
CC(=O)Nc1cccc(Nc2nc(NC3CC3)n4ncc(C#N)c4n2)c1 | 2.1 |
CN1CCN(CC1)C(=O)c2cc(CC3=NNC(=O)c4ccccc34)ccc2F | 1.03 |
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(N)cnc13 | 2.89 |
OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4c3n2)c5c(F)cccc5F)cc1 | 2.58 |
Cc1cc(CN2Cc3ccccc3C2C(=O)Nc4ccc(Cl)cc4Cl)ccc1OCC(=O)O | 2.62 |
CCO\N=C(\C1CCN(CC1)C2(C)CCN(CC2)C(=O)c3c(C)cc[n+]([O-])c3C)/c4ccc(Br)cc4 | 2.14 |
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)N)C(=O)C(F)(F)F | 1.74 |
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