smiles
stringlengths 11
267
| lipo
float64 -1.5
4.5
|
|---|---|
ONC(=O)C1COC(=N1)c2ccc(F)c(c2)C(F)(F)F | 1.53 |
CCCc1c(O)c(ccc1OCCCOc2ccc3C(=O)C=C(Oc3c2CCC)C(=O)O)C(=O)C | 3 |
NS(=O)(=O)c1ccc(Nc2nccc(n2)c3ccccc3)cc1 | 2.86 |
CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3ccccc13)C(C)C | 0.2 |
CCN(CC)CCNc1ncnc2c1sc3nc(N4CCOCC4)c5CCCCc5c23 | 3.3 |
CC1CC(NC(=O)C)c2ccccc2N1C(=O)c3ccccc3 | 2 |
CCN(CCNCCc1ccc(O)c2NC(=O)Sc12)C(=O)CCOCCc3ccccc3 | 1.92 |
OCC(O)CN1CCN(CC1)c2ccccc2 | 0.4 |
C[C@@H](CO)Oc1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)C(=O)Nc3nccs3 | 2.63 |
COc1cc(OC)c(cc1NC(=O)Cc2ccnc(F)c2)S(=O)(=O)N3C(C)CCc4ccccc34 | 2.49 |
Cc1sc2ncnc(N3CCN(CC3)c4ncccn4)c2c1C | 3.66 |
OC[C@H](O)CN1C(=O)[C@@H](Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3 | 3.27 |
Nc1n[nH]c2nnc(c3ccccc3)c(c4ccccc4)c12 | 2.6 |
O[C@@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NCc5ccncc5)cc3 | 2.31 |
Oc1ccc(N2C(=O)c3ccc(O)cc3C2=O)c(F)c1 | 2.1 |
C[C@H]1COCCN1c2cc(nc(n2)c3cccc4[nH]ccc34)C5(CC5)S(=O)(=O)C | 2.8 |
Cc1ccc(C[C@H](N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2)C(=O)O)cc1 | 3.01 |
COc1ccc(CC(=O)NC(N\C(=N\C#N)\Nc2ccccc2C)C(C)(C)C)cc1OC | 2.48 |
CN1CC(c2ccc(Cl)cc2)c3ccccc3C1 | 3.64 |
OC(=O)CSc1c[nH]c2ccccc12 | -1.31 |
OC1=C(CC2=C(O)c3ccccc3OC2=O)C(=O)Oc4ccccc14 | 1.22 |
C[C@@H](Oc1ccc(cc1C(=O)N2CCN(CC2)c3ncc(cc3F)C(F)(F)F)S(=O)(=O)C)C(F)(F)F | 3.49 |
O=C(NCC#N)[C@@H]1CCCC[C@H]1C(=O)N2CCCCC2 | 0.9 |
CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccccc3Cl)C(=O)O)cc2)n1 | -0.31 |
Cc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4n12 | 1.98 |
COCCC(=O)N[C@@H](C)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1 | 3.05 |
COc1ccc(cc1OC2CCCC2)[C@@]3(CC[C@H](CC3)C(=O)O)C#N | 0.76 |
CCOc1ccccc1c2ccc(cc2)c3nc4ccc(F)cc4c(C(=O)NCCOCCN)c3C | 2.46 |
Cc1ccc(cc1c2cc(ccc2OCC(=O)O)C(F)(F)F)C#N | 0.15 |
CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1 | 2.91 |
COCCNS(=O)(=O)c1ccc(cc1)c2cnc(N)c(n2)C(=O)Nc3cccnc3 | 2.26 |
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCCN(C2)C(=O)c3ccccc3 | 0.87 |
Oc1c(NC(=O)Nc2cccc(F)c2Cl)ccc(Cl)c1S(=O)(=O)N3CCNCC3 | 2.6 |
CN1CCC(=CC1)c2cccc(O)c2 | 0.53 |
OC(=O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl | -0.84 |
COCC1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N/OC)\c3csc(N)n3)C2=O)C(=O)OC(C)OC(=O)OC(C)C | 1.7 |
OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO | 3.97 |
CS(=O)(=O)c1ccc(cc1)C(CCNC(=O)c2ccc(cc2)C#N)c3ccc(F)cc3 | 2.9 |
Cc1cccc2c(CCNCc3cccc(CCNC[C@H](O)c4ccc(O)c5NC(=O)Sc45)c3)c[nH]c12 | 1.13 |
CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(CO)c(Oc4cccc(Cl)c4)c3)C(=O)NC1=O | 2.69 |
Nc1ncnc2c1ncn2[C@@H]3O[C@H](CSCCCNC(=O)Nc4ccccc4)[C@@H](O)[C@H]3O | 1.9 |
CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2 | 3.72 |
CC12NC(Cc3ccccc13)c4ccccc24 | 1.7 |
COc1ccc(cc1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N | 1.74 |
C[C@@H]1CN([C@@H](CO1)c2ccccc2)c3ccc4OCC(=O)Nc4n3 | 2.75 |
CC(C)c1ccc2[nH]c3CCN(Cc3c2c1)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N | 4.1 |
Cc1nc2ccccn2c1c3ccnc(Nc4cccc(Cl)c4)n3 | 2.7 |
OC(=O)COc1ccc(Cl)cc1CN2CCN(CC2)S(=O)(=O)c3ccc(F)cc3 | 0.99 |
Oc1ccc(CCNCCCS(=O)(=O)NCCOCCSc2ccccc2)c3sc(O)nc13 | 1.84 |
CCc1nc2ccc(cn2c1N(C)Cc3cccs3)C(=O)NCc4ccc5OCOc5c4 | 4.1 |
COCc1ccoc1C(=O)N(C(C(=O)NC[C@@H](C)O)c2ccccc2F)c3ccc(OC)cc3OC | 1.98 |
CN(C)c1cccc(c1)C(=O)Nc2ccc(C)c(NC(=O)c3ccc(O)cc3)c2 | 2.65 |
COc1cc(F)ccc1c2cncc(CNC3CCC3)n2 | 2.23 |
Cc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1 | 3.7 |
COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC | 2.41 |
CCN(CC)C(=O)c1ccc2[nH]c(c(CCNCCCCc3ccncc3)c2c1)c4cc(C)cc(C)c4 | 3.3 |
Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc4cccc(c4)S(=O)(=O)NC(C)(C)C | 2.11 |
Nc1ncc(cc1c2oc3ccccc3n2)c4cnn(c4)C5CCNCC5 | 1.85 |
Nc1cc(nc2c(cnn12)C#N)c3ccc(F)cc3 | 2.23 |
NS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1 | 2.6 |
C[C@@H](N(c1cc(F)ccc1F)S(=O)(=O)c2ccc(Cl)cc2)c3ccc(F)cc3CCCC(=O)O | 3.1 |
Cc1nc(CS(=O)(=O)c2ccccc2)cc(n1)N3CCOCC3 | 1.07 |
COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)C | 1.99 |
Cc1ccc(cc1)S(=O)(=O)N2N=Cc3ccccc3B2O | 0.05 |
S=C(NC1CCCCC1)N2CCC(CC2)c3cnc[nH]3 | 2.3 |
Nc1cc(nc2ccccc12)c3ccccc3 | 2.2 |
CN(C1CCN(Cc2ccc(nc2)C(F)(F)F)CC1)C(=O)Cc3ccc(cc3)n4cnnn4 | 1.8 |
COc1ccc(cc1)c2cc3c(N[C@H]4CCCNC4)ncc(C(=O)N)c3s2 | 1.82 |
C[N+]1(C)[C@@H]2C[C@H](C[C@H]1[C@@H]3O[C@H]23)OC(=O)C(O)(c4cccs4)c5cccs5 | -0.25 |
NC(=N)c1cc2c(cccc2s1)c3ccccc3 | 1.27 |
Clc1ccc(CN2C(=O)C(=O)c3ccccc23)cc1 | 3.1 |
COc1ccccc1O[C@H]([C@@H]2CNCCO2)c3ccccc3 | 0.9 |
CCCNC(=O)c1nnc2c(cccc2c1N)c3ncccn3 | 1.86 |
O[C@@H](CNCCc1ccc(CNCCc2c(Cl)cccc2Cl)cc1)c3ccc(O)c4NC(=O)Sc34 | 2.3 |
CC1CN(CCN1Cc2cc(Cl)ccc2OCC(=O)O)S(=O)(=O)c3ccccc3 | 0.69 |
Clc1ccc(cc1)C2CCN(CC2)C(=O)COCc3ccncc3 | 2.74 |
CC(O)(C(=O)Nc1ccc(cc1)S(=O)(=O)c2ccncc2)C(F)(F)F | 2.15 |
CCN(CC)CCN1C(=O)[C@@](O)(c2ccccc2Cl)c3c1cc(cc3C(F)(F)F)C(=O)N | 2.4 |
OCCNS(=O)(=O)c1ccc2C(=CNC(=O)c2c1)C(=O)NC[C@@H](O)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4 | 2.06 |
CN(c1ccnc(Nc2cc(nc(c2)N3CCOCC3)N4CCOCC4)n1)c5cc(CO)ccc5C | 3.44 |
Clc1ccc(cc1)C(=O)N[C@H]2CN3CCC2CC3 | 0.6 |
CC1=C(OCc2ccc(F)cc2)C(=O)C=CO1 | 1.91 |
Clc1ccc(cc1)C(=O)Cc2ccccn2 | 2.96 |
COc1nc(Br)cnc1NS(=O)(=O)c2cccc3c(cccc23)N(C)C | 1.9 |
NC(=O)c1sc2nccc(Nc3ccccc3)c2c1N | 2.91 |
COc1ccccc1OCC(O)COC(=O)N | 0.36 |
Clc1ccc2C(=O)NC(=Nc2c1)c3ccccc3 | 3.31 |
Oc1cc(O)c2C(=O)c3ccccc3Oc2c1 | 3.39 |
CCC(Oc1ccc(cc1c2ccc(cc2C)S(=O)(=O)CC)C(F)(F)F)C(=O)O | 0.31 |
COC(=O)N1CCN([C@@H](CN2CCCC2)C1)C(=O)Cc3ccc(Cl)c(Cl)c3 | 1.97 |
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)S(=O)(=O)CCCN(C)C)n2 | 1.32 |
CC1(C)CCC(CC1)NC(=O)[C@@H](N)CCC(=O)O | -0.27 |
NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C3CC4CC3C=C4)cc1Cl | 2.12 |
Oc1ccc(Br)c2ccccc12 | 4.3 |
CNC(=O)c1ccc(cc1F)N2C(=S)N(C(=O)C23CCC3)c4ccc(C#N)c(c4)C(F)(F)F | 3.3 |
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCCN(CCc3cccc(F)c3)C2 | 2.64 |
CCCC1=CC(=CC(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)OCc5ccccc5 | 2.4 |
O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4nccs4 | 1.3 |
CCSc1ccc(cc1)c2cc(ccc2OCC(=O)O)C(F)(F)F | 1.54 |
COc1ccc(CN2C(=O)CCC2(C)C(=O)NC3CCCCC3)c(OC)c1 | 2.38 |
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