smiles
stringlengths 11
267
| lipo
float64 -1.5
4.5
|
|---|---|
COc1ccc(OC(F)(F)F)cc1CN[C@H]2CCCN[C@H]2c3ccccc3 | 2.9 |
Nc1nc(cs1)c2ccc(Cl)cc2 | 3.31 |
NS(=O)(=O)c1cc(C(=O)O)c(NCc2occc2)cc1Cl | -0.9 |
CCOC(=O)c1ccc(N)cc1 | 1.83 |
CCN(C1CCCCC1)C(=O)c2cnn(c2NS(=O)(=O)c3ccc(cc3)c4ocnc4)c5ccccc5 | 1.46 |
Oc1nc2cc(Cl)c(Cl)c(c2nc1O)[N+](=O)[O-] | 0.21 |
CNCC[C@@H](Oc1cc(OC)ccc1C#N)c2ccccc2 | 0.87 |
CCc1c(C)nc2sc(C(=O)N)c(N)c2c1C | 2.62 |
OC(=O)c1ccc(OCC(=O)COc2ccc(SCCCCCc3ccccc3)cc2)cc1 | 3.63 |
COc1cc2ncc(C(=O)N)c(Nc3ccc(F)cc3F)c2cc1NCCN4CCOCC4 | 2.68 |
OCCCN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3 | 3.49 |
OC(=O)CC[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3cc4sc(Cl)c(Cl)c4[nH]3 | 2.84 |
OCCO[C@H]1C[C@H]([C@H](O)[C@@H]1O)n2nnc3c(N[C@@H]4C[C@H]4c5ccc(F)c(F)c5)nc(SCCC(F)(F)F)nc23 | 4.17 |
Cc1cc(CNc2ncc(Cl)c(Nc3cc(C)[nH]n3)n2)on1 | 2.68 |
CCCc1cc(cc(OC)c1OC)C2=N[C@H](CO2)C(=O)NO | 1.69 |
ON(C=O)C1(CS(=O)(=O)N2CCN(CC2)c3ccc(F)cc3)CCOCC1 | 0.85 |
CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c2cccc(O)c2)NC(=O)[C@H]3Cc4ccc(O)cc4CN3 | 2.39 |
OC(=O)c1cccc(c1)c2cccc(c2)C#N | 0.3 |
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N3CCN(CC3)c4ccc(cn4)C(F)(F)F)C(=O)C2 | 3.8 |
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 | 1.09 |
COc1cc2ncc(C(=O)N)c(Nc3cc(C)ccc3F)c2cc1OC | 3.16 |
COc1cc(Oc2ccnc3ccc(F)cc23)ccc1CC(=O)Nc4noc(C)c4C | 4.06 |
Cc1cc(NC(=O)c2ccc(Cl)cc2)n(n1)c3ccccc3 | 3.25 |
OC(=O)c1ccc(cc1)n2ncc(C(=O)NC3C4CC5CC(CC3C5)C4)c2C6CCCC6 | 1.72 |
CC1=C(CCC(=O)O)C(=O)Oc2cc(O)ccc12 | -0.7 |
CC(C)(O)c1ccc(Nc2nc3ccc(cc3[nH]2)C#N)cc1 | 2.73 |
CN(C)CC(O)COc1ccc(Nc2cc(Nc3ccc(F)cc3F)ncn2)cc1 | 1.48 |
COc1cc2ncc(C(=O)N)c(Nc3ccccc3Cl)c2cc1OC | 2.89 |
C1CNCC(C1)c2nc3ccccc3s2 | 1 |
[O-][N+](=O)c1cccc2ccc(nc12)C(Cl)(Cl)Cl | 3.7 |
C[C@H](Nc1ncc(Cl)c(Nc2cc([nH]n2)N(C)C)n1)c3ncc(F)cn3 | 2.33 |
CN(C)C(=O)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3 | 3.07 |
CN(C)c1ccccc1S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4 | 1.74 |
O=C1NC(=NC(=C1C#N)c2ccccc2)SCc3ccccc3 | 1.56 |
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)NCc3ccncc3)C(=O)C(F)(F)F | 2.16 |
C[C@H](CO)Nc1nc(SCc2cccc(Cl)c2)nc3nc(N)sc13 | 3.31 |
CCN1CCN(Cc2ccc(cc2)c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)CC1 | 3.97 |
OC(CN1CCOCC1)c2ccccc2 | 1 |
OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 | 3.8 |
CC(=O)Nc1ccc2ccn(c3cc(NCCCN4CCCC4)n5ncc(C#N)c5n3)c2c1 | 1.87 |
CN(C)c1cccc2c(cccc12)S(=O)(=O)N | 1.95 |
Cc1[nH]c(C(=O)NC2CCN(CC2)c3nc(cs3)C(=O)O)c(Cl)c1Cl | 0.14 |
CCC[C@H](CO)Nc1nc(S[C@@H](C)c2cccc(c2)C#N)nc3NC(=O)Sc13 | 3.7 |
O[C@H](CNC(=O)C1=CNC(=O)C=C1C(F)(F)F)CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3 | 2.71 |
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NS(=O)(=O)C(F)(F)F)C(=O)C(F)(F)F | 1.01 |
Fc1ccc(cc1)C(=O)C2CCN(CC2)C(=O)c3ccc(F)cc3 | 2.9 |
CC(C(=O)O)c1cccc(c1)C(=O)c2ccccc2 | -0.12 |
Nc1nccc(\C=C\c2ccc(Cl)cc2)n1 | 3.5 |
CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C)C=O | 2.6 |
OC(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F | 1 |
CC1(C)COCc2sc(nc12)N3CCN(CC3)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N | 2.4 |
COc1cc2ncc(C(=O)N)c(Nc3cccc(F)c3F)c2cc1OC | 2.82 |
OCCN1CCN(Cc2ccc3c(NC(=O)CC45CC6CC(CC(C6)C4)C5)c(Cl)ccc3n2)CC1 | 2.93 |
O=C1CCOc2cc(OCc3cccc(c3)C#N)ccc12 | 2.8 |
Cc1nc(C)c(nc1C(=O)N)c2ccc([C@@H]3CC[C@H](CC(=O)O)CC3)c(F)c2 | 1.2 |
Cn1cnc(c1Sc2ncnc3nc[nH]c23)[N+](=O)[O-] | 0.19 |
CC(C)(C)OC(=O)NCCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 | 1.2 |
O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCc4[nH]c5ncccc5c4C3 | 2.13 |
Nc1scc2C(=NN(C(=O)c12)c3ccc(F)cc3)C(=O)NC4CC4 | 2.8 |
O[C@@H](CNCCc1ccc(NC[C@H](O)c2ccccc2)cc1)c3ccc(O)c(NC=O)c3 | 0.02 |
CCCC1CCCCC(=N1)N | 1.1 |
NNC1=Nc2ccccc2NC1=O | 0.44 |
Clc1c(NCC2CCNCC2)nccc1C(=O)NCC34CC5CC(CC(C5)C3)C4 | 0.6 |
COCCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OC(C)C)C | 3.8 |
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCN(CC4)C(=O)CN(C)C)n2 | 3.31 |
COCC[C@H](Oc1ncnc2c1cnn2c3ccccc3Cl)C(=O)Nc4ccc(C)cn4 | 3.6 |
OC(=O)[C@H](N1CCC(CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3)CC1)c4ccccc4 | 2.14 |
Cn1c(CN2CCN(CC2)c3cccc(Cl)c3)nc4ccccc14 | 3.75 |
CCN1C(=O)C2=C(OC(=CC2=O)O)c3ccccc13 | 1.13 |
CN([C@@H]1CCN(Cc2ccc(cc2)C(F)(F)F)C[C@@H]1F)C(=O)Cc3ccc(cc3)S(=O)(=O)C | 2.7 |
Cc1ccc(Oc2ccc(cc2)C(=O)NCc3ccncc3)cc1 | 3.65 |
O[C@H](CNC(=O)C1=CNC(=O)c2ccccc12)CN3CCC(CC3)Oc4ccc(C#N)c(Cl)c4 | 2.56 |
NC(=N)Nc1ccc(Cl)c(Cl)c1 | -0.31 |
Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4c(cccc34)S(=O)(=O)C | -0.34 |
CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c2cccc3ccccc23 | 3.12 |
FC(F)(F)c1cccc(c1)S(=O)(=O)NCC(N2CCCCCC2)c3ccccc3 | 3.12 |
Oc1cccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc4cccc(F)c4)c1 | 3.15 |
NCCCCN(Cc1nc2ccccc2[nH]1)C3CCCc4cccnc34 | 0.83 |
CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3CCN(CC3)c4cnccn4)c(F)c2 | 1.49 |
Oc1cccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc4cccc(c4)C#N)c1 | 2.41 |
CCN(CC)CCOCCOC(=O)C1(CCCC1)c2ccccc2 | 1.33 |
Fc1cccc(COc2ccc3C(=O)CCOc3c2)c1 | 3.4 |
Fc1ccc(cc1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NCC#N | 1.92 |
Fc1ccc(Nc2oc(nn2)C(=O)Nc3ccc(nc3)N4CCOCC4)cc1F | 2.9 |
Cc1c(Sc2ccc(Cl)cc2)c3cc(ccc3n1CC(=O)O)c4ccccc4 | 3.7 |
FC(F)(F)c1cc(COCC(N2CCNCC2)c3ccccc3)cc(c1)C(F)(F)F | 2.9 |
COc1cc2ncnc(Nc3cccc(C)c3)c2cc1OC | 3.5 |
C[C@H](NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4 | 2.67 |
CN1C(=O)N(CCCCC(=O)C)C(=O)c2c1ncn2C | 0.22 |
C[C@H]1CN(Cc2cc(Cl)ccc2CC(=O)O)CCN1S(=O)(=O)Cc3ccccc3 | 1.12 |
C(Nc1nc2ccccc2[nH]1)c3ccccc3 | 2.76 |
CS(=O)(=O)N1CCOc2cc(COc3ccccc3)cnc12 | 2.4 |
OCCOCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3 | 3.08 |
COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 | 1.39 |
OC(=O)c1ccc(CN2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2)cc1 | 1.1 |
OC[C@H]1CCCN1CCCOc2ccc3c(Nc4cc(CC(=O)Nc5cccc(F)c5F)[nH]n4)ncnc3c2 | 2.06 |
FC1(CCN(CC1)C(=O)COCc2ccncc2)c3ccc(Cl)cc3 | 3.03 |
COc1cnccc1COc2cnc(nc2)N3CCN(CC3)C(=O)OC(C)(C)C | 3.8 |
NC(=O)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3 | 3.22 |
CN(C)CCNC(=O)c1c(C)[nH]c(\C=C\2/C(=O)Nc3ccc(F)cc23)c1C | 1.75 |
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