smiles
stringlengths 11
267
| lipo
float64 -1.5
4.5
|
|---|---|
COc1ncccc1c2cccc3c(N)c4C(=O)N(Cc4nc23)C5CCC5 | 3.26 |
COCCC(C)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c2ccc(C)cc2 | 0.78 |
Nc1ccccc1NC(=O)c2ccc(cc2)C3CCN(Cc4ccccc4)CC3 | 2.51 |
CC(C)C[C@H](CO)Nc1nc(SCc2ccncc2)nc3nc(N)sc13 | 2.9 |
CCCC1=CC(=O)NC(=S)N1 | 0.7 |
O=C1N2CCOC2=Nc3ccccc13 | 0.6 |
NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-] | 0.81 |
NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | 0.63 |
COc1ccc(OC)c(c1)c2cccc3c(N)c(nnc23)C(=O)NC4(C)CCC4 | 4.48 |
CCC1(C)CC(=O)NC1=O | 0.23 |
NC(=O)c1ccn2c(c3ccccc3)c(nc2c1)c4ccc(cc4)C5(N)CCC5 | 2 |
CC1=CC2=NNC(=O)N2c3cc(ccc13)c4ccc[nH]4 | 3.29 |
CC(C)N1CCN(Cc2cnc(c(F)c2)c3ccc(cc3)C(=O)Nc4ccccc4N)CC1 | 1.6 |
CN([C@@H]1CCN(Cc2ccc(cn2)C(F)(F)F)C[C@@H]1F)C(=O)Cc3ccc(cc3)n4cnnn4 | 2.1 |
CCCCCC\N=C\1/C=CN(Cc2ccccc2)c3cc(Cl)ccc13 | 0.98 |
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O | -1.1 |
OC(=O)CC(=O)N[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3cc4sc(Cl)c(Cl)c4[nH]3 | 1.18 |
Nc1nc2ccccc2s1 | 2 |
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)C(=O)NCCO)n2 | 2.09 |
Cc1ccc(F)c(Nc2ccnc(Nc3ccc(cc3)S(=O)(=O)N)n2)c1 | 3.1 |
CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O | 1.69 |
FC(F)(F)c1nnc2ccc(nn12)n3ccnc3 | 0.91 |
CCOC(=O)c1ccc(CCN2CCN(CC2)c3ccc(C)nn3)cc1 | 2.58 |
Cc1cc(ccn1)c2ccc(cc2)c3nc4ccncc4c(O)c3C#N | 1.6 |
Cn1cnc(c2ccccc2)c1\C=C\c3ccnc(N)n3 | 2.61 |
Cc1cc(C)c(C(=O)N[C@@H](Cc2ccc(OCCCNc3ccccn3)cc2)C(=O)O)c(C)c1 | 0.49 |
COc1cc2ncc(C(=O)N)c(Nc3ccc(F)c(Cl)c3)c2cc1OC | 3.22 |
OC(=O)c1cc(nc2ccccc12)c3ccccc3 | -0.7 |
N[C@H]1CCN(C1)c2c(Cl)cccc2\C=C\3/SC(=O)NC3=O | 1.89 |
OC(=O)c1ccccc1c2ccc(Cl)c(c2)C(=O)NCC3(O)CCCCCC3 | -0.34 |
CC(C)N1CCN(CC1)C(=O)NCc2ccc(Cl)c(Cl)c2 | 2.75 |
C[C@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3 | -0.26 |
COc1ccc(N(C(C(=O)NC[C@@H](C)O)c2ccccc2F)C(=O)c3occc3CO)c(OC)c1 | 1.37 |
NC1(CCC1)c2ccc(cc2)c3ncc4cccn4c3c5ccccc5 | 2.5 |
NC(Cc1ccc(cc1)N(CCCl)CCCl)C(=O)O | 0.39 |
CC(C)Nc1nc(NCc2ccccc2)c3sccc3n1 | 3.9 |
CNS(=O)(=O)c1ccc(Oc2ccc(cc2)C#C[C@]3(O)CN4CCC3CC4)cc1 | 2.03 |
Cc1ccc(Oc2ccnc(Nc3ccc(cc3)S(=O)(=O)N)c2)c(C)n1 | 2.47 |
CCOC(=O)c1ccc(COCC2CCN(CC2)c3ccc(C)nn3)cc1 | 2.68 |
Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1 | 2.54 |
Cc1cc(Oc2ccnc(Nc3ccc(cc3)N4CCOCC4)c2)c(nc1C)c5ccccn5 | 2.59 |
CS(=O)(=O)c1ccc2C(=CNC(=O)c2c1)C(=O)NC[C@@H](O)CN3CCC(CC3)Oc4ccc(C#N)c(Cl)c4 | 1.41 |
C[C@H]1O[C@H]([C@H](O)[C@H]1Cl)n2cnc3c(N)nc(OC4CCCC4)nc23 | 3.18 |
Nc1ncnc2[nH]ccc12 | 1.78 |
Fc1cc(Oc2ccc(cc2c3ccnnc3)C(F)(F)F)c(Cl)cc1S(=O)(=O)Nc4nncs4 | 1.15 |
NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3CCc4ccccc4)c1 | 2 |
CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)N)ncc2F | 2.7 |
Clc1ccc2[nH]ncc2c1 | 2.44 |
CN1CCN(CC1)C(=O)c2cc3ccccc3[nH]2 | 1.7 |
NC(=O)c1cccc(S[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1 | 2.22 |
NC(=O)C[S+]([O-])C(c1ccccc1)c2ccccc2 | 1.12 |
CC(=O)Nc1ccc(CNc2[nH]nc3ccnc(Oc4ccccc4)c23)cc1 | 3.03 |
NC(=N)N1CCc2ccccc2C1 | -1.01 |
NC(=O)c1c(NC(=O)NCCCCN2CCCC2)snc1OCc3c(F)cc(Br)cc3F | 2.5 |
O=S(=O)(C1CCNCC1)C2(CC2)c3cc(nc(n3)c4cccc5[nH]ccc45)N6CCOCC6 | 1.1 |
Cc1ccc2c(c(C)n(CC(=O)O)c2c1)c3ccnc4cc(Cl)ccc34 | 2.41 |
CN(c1ccc2c(C)n(C)nc2c1)c3ccnc(Nc4ccc(C)c(c4)S(=O)(=O)N)n3 | 3.3 |
Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1 | 0.88 |
CNC(=O)c1ccc(C)c(c1)N2C(=CC(=C(Br)C2=O)OCc3ccc(F)cc3F)C | 2.8 |
Oc1ccc(Cl)cc1C(=O)Nc2ccccc2 | 2.9 |
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccnc4ccccc34)c2C(=O)N5C[C@@H](O)[C@@H](O)C5 | 1.18 |
O=C1N([Se]c2ccccc12)c3ccccc3 | 3.31 |
COc1ccc2C=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2c1 | 1.31 |
CC(C)COc1cc(OC(C)C)cc(c1)C(=O)Nc2ccc(cn2)C(=O)O | 1.6 |
Clc1ccc2NC(=O)CN(C(c3ccccc3)c2c1)C(=O)c4ccccc4 | 3.31 |
CNC(=O)c1ccc(Nc2nccc(n2)c3cnc(C4CC4)n3C(C)C)cc1 | 2.77 |
CC(C)CC(N1NC(=O)c2nc3cc(Cl)ccc3c(O)c2C1=O)c4ccccn4 | 1.83 |
CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc2ccccc2)\C=C\S(=O)(=O)c3ccccc3 | 3.4 |
O=C(CN1CCOCC1)Nc2c(cnn2c3ccccc3)C#N | 0.5 |
CC1=C(C(=O)c2cc(O)c(O)c(CCc3ccc(C)cc3)c2C1=O)C4=C(C)C(=O)c5c(CCc6ccc(C)cc6)c(O)c(O)cc5C4=O | 3.36 |
CCN(CC)CC(=O)Nc1c(cnn1c2ccccc2)C#N | 0.4 |
CCN1CCN(CC(=O)Nc2ccc(c3cccc4C(=O)C=C(Nc34)N5CCOCC5)c6sc7ccccc7c26)CC1 | 2.6 |
CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 3.3 |
CCCC(C)(COC(=O)N)COC(=O)NC(C)C | 2.01 |
CC(=O)Nc1ccc(O)cc1OC[C@@H](O)CN2CCC3(CC2)Cc4cc(Cl)ccc4O3 | 2.76 |
[O-][N+](=O)c1ccc2[nH]ncc2c1 | 2.2 |
Cc1cc(C)cc(c1)c2[nH]c3ccccc3c2CCNCCCCc4ccncc4 | 3.3 |
COC(CN1C(=O)NC2=C(C=C(N(CC(=O)NC(C(C)C)C(=O)C(F)(F)F)C2=O)c3ccccc3)C1=O)OC | 1.56 |
O=S(=O)(Cc1ccccc1)NCC(N2CCCCCC2)c3ccccc3 | 2.83 |
CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CCN4CCOCC4)c2c1 | 3.1 |
OC(=O)[C@H](Cc1ccccc1C#N)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2 | 2.12 |
Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1 | 0.72 |
O=S(=O)(NCC(N1CCCCCC1)c2ccccc2)c3cccnc3 | 2.1 |
CCN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)N | 2.4 |
O=S(=O)(Nc1cccnc1)c2ccccc2 | 0.84 |
COC(=O)[C@@H]1C2CCC(C[C@@H]1c3ccc(I)cc3)N2CCCF | 2.3 |
COCCOc1cc2nccc(Nc3cc(O)c(Cl)cc3F)c2cc1OC | 2.64 |
CC(C)N1CCN(Cc2cnc(c3ccc(cc3)C(=O)Nc4ccccc4N)c(c2)C#N)CC1 | 1.28 |
O=C(Nc1oc(nn1)C(=O)Nc2ccc(cc2)N3CCOCC3)c4ccccc4 | 1.02 |
Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C | 4.49 |
COc1cc2c(Nc3ccc(F)c(Cl)c3)c(cnc2cc1OCCCN4CCN(C)CC4)C(=O)N | 1.2 |
Cn1cnc2cc(cnc12)C#Cc3ccccc3 | 3.5 |
C[C@H](Nc1ncc(F)c(Nc2cc([nH]n2)N(C)C)n1)c3ncc(F)cn3 | 1.98 |
O=C1C2=Nc3ccccc3CN2c4ccccc14 | 2.71 |
CCNC1=CC=C(N(CC(=O)NC(C(C)C)C(=O)C(F)(F)F)C1=O)c2ccccc2 | 2.37 |
Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(F)c(F)c4 | 0.75 |
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3NC(=O)C(=O)Nc13 | 2.48 |
COc1ccc(Cl)cc1NC(=O)Nc2cnccn2 | 3.63 |
CCOC(=O)Nc1cccc(c1)[C@H](N2CCN(Cc3c[nH]c(C)n3)CC2)c4ccc(cc4)C(=O)N(C)CC | 2.11 |
Cc1ccc(NC(=O)c2ccc(Cl)c(c2)C(F)(F)F)cc1C(=O)Nc3cccnc3 | 2.83 |
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