smiles
stringlengths 11
267
| lipo
float64 -1.5
4.5
|
|---|---|
NC1(CCC1)c2ccc(cc2)c3ncc4nccn4c3c5ccccc5 | 1.3 |
COC[C@H](C)Oc1cc(Oc2cc(F)cc(F)c2)cc(c1)C(=O)Nc3ccc(cn3)C(=O)O | 1.36 |
CCC(C)(C)C[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3 | 1.37 |
Fc1cccc(c1)C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CCNCC3 | 3.2 |
COc1cc(F)ccc1c2cncc(CNC(=O)c3ccccn3)c2 | 3.2 |
CSCc1cc(nc(n1)c2ccccc2)N3CCOCC3 | 3.26 |
CN(C)CCCNc1cc(nc2c(cnn12)C#N)n3ccc4ccc(NC(=O)C)cc34 | 1.62 |
CC(=O)Nc1ccc2ccn(c3cc(NCCN4CCCC4)n5ncc(C#N)c5n3)c2c1 | 2.24 |
Clc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N | 3.59 |
Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O | 2.46 |
Nc1ccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc2c1 | 3.8 |
CN1C(=O)C(=Cc2cnc(NC(CCO)CCO)nc12)Oc3ccc(F)cc3F | 1.5 |
CCc1ccc(NC(=O)c2ccc3cc(ccc3c2)C(=N)N)cc1 | 1.1 |
CC#Cc1ccnc(c1)c2cc(ccc2O)C3(N=C(C)C(=N3)N)C4CC4 | 3.6 |
Fc1ccc(cc1)C(NC(=O)CC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2)C5=CNC(=O)C(=C5)Cl | 3.12 |
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC=O)C(=O)C(F)(F)F | 1.84 |
COc1cc(ccc1Nc2ncc(C)c(n2)c3cnc4ccccn34)N5CCN(CC5)C(=O)C | 2.9 |
Nc1cccc2C(=O)N(Cc3cccc(Cl)c3)C(=O)c12 | 3.18 |
NC(=O)Nc1cc(sc1C(=O)N[C@H]2CCCNC2)c3ccccc3 | 1.04 |
Nc1nc(Cl)nc(NCc2ccccc2)n1 | 2.26 |
COc1cccc(COCC(O)CN2CCC(CC2)C(=O)N)c1 | -0.5 |
Oc1ccc(CCNCCCCCCOCCc2ccccc2)c3sc(O)nc13 | 2.21 |
COC[C@H](C)Oc1cc(Oc2ccccc2)cc(c1)C(=O)Nc3ccc(cn3)C(=O)O | 0.95 |
Clc1ccc2ncc(c3cccc(NC4CNC4)n3)n2c1 | 1.19 |
NC(=N)Nc1ccc(cc1)C(=O)Oc2ccccc2 | -0.21 |
NC1(CCC1)c2ccc(cc2)C3=NN4C=CC(=O)N=C4C=C3c5ccccc5 | 0.2 |
CCOc1ccc(NC(=O)C)cc1 | 1.5 |
O=C(CC12CC3CC(CC(C3)C1)C2)Nc4ccc5[nH]ncc5c4 | 4.03 |
OC(=O)Cc1csc(n1)c2ccc(Cl)cc2 | -0.22 |
Cc1oc(cc1)c2ccc(cc2F)S(=O)(=O)N3CCC[C@H]3C(=O)N4CC[C@@H](N)C4 | 1.2 |
Cc1onc(c1)[C@H](O)[C@](C)(OCc2ccc(cc2)c3ccccc3)C(=O)NO | 2.88 |
COc1cccc(Oc2cncnc2O)c1 | 0.59 |
CC(C)Oc1cc(Nc2nc3c(cc2F)ncn3[C@@H](CO)c4ccc(F)cn4)n[nH]1 | 2.97 |
OC(=O)c1cccc(c1)c2ccc3c(C(=O)NCC45CC6CC(CC(C6)C4)C5)c(Cl)ccc3n2 | 2.84 |
Nc1nc(N)c(nc1Cl)C(=O)Nc2ccccn2 | 2.67 |
CN1CCN(CC1)C(=O)c2cc3cc(Cl)ccc3[nH]2 | 2.4 |
CCn1c(C)c(C(=O)O)c(c2cccc(c2)N3CCN(CC3)c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(O)CC6)CSc7ccccc7)c(c5)S(=O)(=O)C(F)(F)F)cc4)c1c8ccc(Cl)cc8 | 4.2 |
CC1CN(C1)C(=O)c2nnc3c(cccc3c2N)c4ncccn4 | 1.21 |
OC[C@H](Nc1ncc(Cl)c(Nc2cc([nH]n2)C3CC3)n1)c4ccc(F)cc4 | 3.75 |
C[C@H]1COCCN1c2cc(CS(=O)(=O)C)nc(n2)c3ccc4[nH]ccc4c3 | 2.38 |
COCCCc1cc(Nc2nc(NCc3onc(C)c3)ncc2Br)n[nH]1 | 3.07 |
OCc1ccc(OC2CCN(CC3CCN(CC3)[C@@H](Cc4ccccc4)C(=O)O)CC2)cc1Cl | 0.8 |
OC(=O)CNCCNc1ccc(Cl)c(c1)C(=O)NCC23CC4CC(CC(C4)C2)C3 | 1.94 |
COc1cc(ccc1C2CC2)N3CCN([C@H](C)C3)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N | 3.49 |
CCNC(=O)c1ccc(C)c(c1)N2C=Nc3ccc(cc3C2=O)N4CCN(C)CC4 | 1.47 |
O=C(Nc1nc(cs1)c2ccccc2)c3cccnc3 | 3.62 |
CS(=O)(=O)n1c2ccccc2c3cc(NC(=O)CCc4ccncc4)ccc13 | 3.4 |
C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)C(=O)OCC(F)(F)F | 3 |
Nc1nnc(Cc2ccc(Cl)cc2)s1 | 2.34 |
OC(=O)c1c(C#N)c2ccccc2n1Cc3ccc(Cl)c(Cl)c3 | 1.26 |
O[C@@H](CNCCc1cccc(c1)c2cccc(CNCc3ccccc3)c2)c4ccc(O)c5NC(=O)Sc45 | 2.32 |
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)S(=O)(=O)CCCN4CCOCC4)n2 | 2.43 |
C[C@H](CO)Nc1nc(SCc2ccccc2F)nc3nc(N)sc13 | 3.12 |
OCC[C@]1(CCCNC1)c2ccc(Cl)c(Cl)c2 | 0.62 |
C=CCN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)Nc4ccccc4 | 3.6 |
C[C@H](NC(=O)c1c(C)nn(c1NS(=O)(=O)c2ccc(cc2)C#N)c3ccc(F)cc3)C(C)(C)C | 0.45 |
OC(=O)[C@H](Cc1ccc(F)cc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2 | 2.98 |
CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4ncoc34)n2)c1 | 2.5 |
COCCC(=O)N(C)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1 | 3.23 |
C[C@@H]1CN(CCN1c2ncc(OCc3ccc(cc3)C#N)cn2)C(=O)OC(C)(C)C | 2.89 |
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCN(CC4)S(=O)(=O)CCN(C)C)n2 | 2.52 |
Nc1ccc2ccccc2n1 | 1.7 |
CCCCN1Cc2c(O)n3nc(cc3nc2C1=O)c4occc4 | 0.8 |
CN1C=C(C(=O)NC[C@@H](O)CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3)C(=CC1=O)C(F)(F)F | 2.76 |
Nc1nc2ccc(cc2s1)c3cccc(O)c3 | 3.1 |
CC#CCN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c3C1=O)c6cncn6C | 3.61 |
C[C@@H]1CN(CCN1C(=O)[C@@H]2CCCC[C@H]2C(=O)NC3(CC3)C#N)c4ccc5c(C)nn(C)c5c4 | 2.7 |
Cc1nccc(c1Cl)c2ccc(cc2)c3nc4ccncc4c(O)c3C#N | 2 |
O=C1C=C(Oc2c1cccc2c3ccccc3)N4CCOCC4 | 2.9 |
COc1ncc2C=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2n1 | 0.2 |
COc1cc(ccc1Cc2cn(C)c3ccc(NC(=O)CC4CCCC4)cc23)C(=O)O | 2 |
Cc1c(c2cc(F)ccc2n1CC(=O)O)S(=O)(=O)c3ccc(Cl)cc3 | -0.16 |
NS(=O)(=O)c1ccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)cc1 | 2.7 |
CCC(C)(CC)C[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Br)c4)c3 | 1.97 |
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N3CCN(CC3)c4ccc(cn4)C#N)C(=O)C2 | 2.46 |
NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C(Cl)Cl)cc1Cl | 0.37 |
Cc1nc2ncnn2c(O)c1CCOC(=O)c3ccccc3F | 0.99 |
O[C@H](CNS(=O)(=O)c1cccc(c1)C#N)CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3 | 3.42 |
O=C(NCCCCc1ccccc1)c2ccccc2 | 3.8 |
CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)NCC#N | 0.08 |
NC(=O)C1CCCCC1 | 0.9 |
CN(C)c1ncnc2nc[nH]c12 | 0.95 |
Nc1nonc1\C(=N\O)\Nc2ccc(F)c(Cl)c2 | 2.7 |
COc1ccc(cc1)S(=O)(=O)Nc2ccccn2 | 0.87 |
Cc1ccc(cc1)c2csc3ncnc(O)c23 | 2.59 |
CCOc1ccccc1c2ccc(cc2)c3nc4ccncc4c(O)c3C#N | 3 |
COc1ccc(NC(=O)C=C)cc1 | 1.68 |
CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(O)c(Oc4cccc(Br)c4)c3)C(=O)NC1=O | 2.3 |
CS(=O)(=O)c1ccc2C(=CNC(=O)c2c1)C(=O)NC[C@@H](O)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4 | 2.63 |
CN1CCC[C@H]1c2ccccn2 | 0.44 |
Oc1ccc(cc1)c2oc3ccc(O)cc3n2 | 3.4 |
CC[C@H](Nc1ncnc2[nH]cnc12)C3=Nc4cccc(F)c4C(=O)N3c5ccccc5 | 2.72 |
Cn1c(Nc2ccc(cc2)C(F)(F)F)nc3cc(Oc4ccnc(c4)c5ncc([nH]5)C(F)(F)F)ccc13 | 3.45 |
Nc1nc(ns1)c2ccccc2 | 2.2 |
N\C(=C(/C#N)\c1ccccc1C(F)(F)F)\Sc2ccc(N)cc2 | 3.4 |
CC(N(O)C(=O)N)c1cc2ccccc2s1 | 2.05 |
Cc1onc(NC(=O)CSc2nc(C)cc(C)n2)c1 | 1.52 |
COc1c(cc2ccccc2c1C(=O)N(C)C[C@@H](CCN3CCC(CC3)N4CCCNC4=O)c5ccc(Cl)c(Cl)c5)C#N | 3 |
CNC1=Nc2ncccc2C(=NC1c3ccns3)c4occc4 | 1.44 |
CN1C(=O)N(C)c2ncn(CC(O)CO)c2C1=O | -1.25 |
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