smiles stringlengths 11 267 | CMPD_CHEMBLID stringlengths 7 13 | exp float64 -1.5 4.5 |
|---|---|---|
C(Cc1nc2ccccc2[nH]1)Cc3nc4ccccc4[nH]3 | CHEMBL1718800 | 3.5 |
OC1CCN(CC1)C(=O)CN2C(=O)C(Cc3ccccc23)NC(=O)c4cc5cc(Cl)sc5[nH]4 | CHEMBL397192 | 2.86 |
Cc1ncsc1CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23 | CHEMBL320971 | 1.44 |
CN1SC(=O)c2cc(ccc12)S(=O)(=O)N | CHEMBL334167 | 0.3 |
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN4CCCC4 | CHEMBL57758 | 3.28 |
CC(C)[C@@H](CN1CCCCC1)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2 | CHEMBL109205 | 2.87 |
Cn1cc(cc1C=O)C(=O)CCCCOc2ccc(cc2)C(=O)O | CHEMBL152676 | 0.14 |
CN1CCN(CC1)C(=O)c2cc(sc2NC(=O)N)c3ccccc3 | CHEMBL517859 | 2.17 |
CCOC(=O)c1ccccc1c2csc(NS(=O)(=O)c3ccc(Cl)cc3)n2 | CHEMBL1448393 | 2.43 |
Oc1ccc(CCNCCS(=O)(=O)CCCOCCc2nccc3ccccc23)c4sc(O)nc14 | CHEMBL322318 | 2.35 |
NC1(CCC1)c2ccc(cc2)c3c(ccn4ccnc34)c5ccccc5 | CHEMBL2035033 | 2 |
Nc1cc(nc(N)[n+]1[O-])N2CCCCC2 | CHEMBL802 | 0.77 |
Cc1cc(Nc2ccc(F)cc2)nc(N)n1 | CHEMBL1586302 | 2.08 |
Brc1ccc(s1)S(=O)(=O)NCC(N2CCCCCC2)c3ccccc3 | CHEMBL1209511 | 3.52 |
Oc1cccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc4cccnc4)c1 | CHEMBL1824375 | 1.59 |
COCc1c(nc(C(C)C)c(\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)c1c2ccc(F)cc2)C(C)C | CHEMBL1477 | 1.72 |
Cc1cccc(NC(=O)c2ccc(c3ccccc3)c(c2)C#N)n1 | CHEMBL466006 | 3.71 |
CCOC(=O)c1c(C)n(Cc2occc2)c3ccc(O)cc13 | CHEMBL1486510 | 3.5 |
O=C1N2CCS(=O)(=O)C2=Nc3ccccc13 | CHEMBL1359240 | 0.8 |
Cc1nc2c(cnn2c(O)c1Cc3ccccc3)C#N | CHEMBL1519083 | 0.68 |
Clc1ccc2nc(ccc2c1C(=O)NCC34CC5CC(CC(C5)C3)C4)N6CCC[C@@H](C6)NCCc7nnn[nH]7 | CHEMBL551707 | 3.08 |
COc1ccc(CC(=O)Nc2nc3ccccc3[nH]2)cc1 | CHEMBL1472189 | 2.9 |
COc1cccc(NC(=O)c2cccc(Cc3c(C)nn(CCO)c3c4ccccc4)c2)c1 | CHEMBL561771 | 4.29 |
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)NCc3ccccn3)C(=O)C(F)(F)F | CHEMBL113014 | 2.15 |
CC(CCc1ccccc1)NCC(O)c2ccc(O)c(c2)C(=O)N | CHEMBL429 | 1.06 |
COc1ncc(cc1NS(=O)(=O)c2ccc(F)cc2F)c3ccc4nccc(c5ccnnc5)c4c3 | CHEMBL1236962 | 2.5 |
NCC[C@@H](Oc1nc(ccc1C#N)C(F)(F)F)c2oncc2 | CHEMBL1789187 | -0.49 |
NC(=O)C([C@@H]1CCN(CCc2ccc3OCCc3c2)C1)(c4ccccc4)c5ccccc5 | CHEMBL1346 | 2.79 |
Oc1ccc(CCNCCNS(=O)(=O)CCOCCCc2ccccc2)c3sc(O)nc13 | CHEMBL112994 | 2.22 |
Cc1oc2C=NN(B(O)c2c1)S(=O)(=O)c3ccc(C)cc3 | CHEMBL172714 | -0.28 |
CC1=C(C(=O)c2cc(O)c(O)c(Cc3ccccc3)c2C1=O)C4=C(C)C(=O)c5c(Cc6ccccc6)c(O)c(O)cc5C4=O | CHEMBL1269107 | 2.73 |
Cc1oc(nc1CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c4ccccc4)C(=O)O)cc2)c5ccccc5 | CHEMBL107367 | 3.5 |
CN1C2CC(CC1C3OC23)OC(=O)C(CO)c4ccccc4 | CHEMBL13030 | 0.17 |
C[S+]([O-])c1ccc(\C=C/2\C(=C(CC(=O)O)c3cc(F)ccc23)C)cc1 | CHEMBL15770 | -0.01 |
O=C(CSC1=NC2=C(SCC2)C(=O)N1c3ccccc3)Nc4ncc(s4)c5ccccc5 | CHEMBL2323239 | 3.95 |
CCOc1ccc2oc(C(=O)NC(CCSC)c3nc4cnccc4[nH]3)c(C)c2c1 | CHEMBL1770476 | 4.31 |
N(c1cccnc1)c2ncnc3ccccc23 | CHEMBL117711 | 1.57 |
CC(C)OC(=O)N1CCC(CC1)Oc2ncnc3c2cnn3c4ccc(cc4F)S(=O)(=O)C | CHEMBL1775179 | 3 |
COc1ccc(nc1OC)N2CCN([C@H](C)C2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N | CHEMBL2172002 | 2.3 |
Brc1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCNC(=O)c4cccs4 | CHEMBL2207217 | 4.13 |
COc1cc(ccc1Cn2ccc3ccc(NC(=O)OC4CCCC4)cc23)C(=O)O | CHEMBL300940 | 2.1 |
COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OCCCN5CCOCC5 | CHEMBL381724 | 2.7 |
Fc1cc2N=CNC(=O)c2cc1F | CHEMBL1949859 | 1.5 |
C[C@@H]1C2CCCC1(CCN2C)c3cccc(O)c3 | CHEMBL287726 | 0.52 |
CC(C)(C)C(O)\C(=C/c1ccc(Cl)cc1Cl)\n2cncn2 | CHEMBL135386 | 3.8 |
Cc1ccc(cc1)c2cc(C(=O)N3CCOCC3)c4cc(C)ccc4n2 | CHEMBL1891277 | 3.6 |
Fc1cccc(COc2ccc(Nc3ncnc4ccc(cc34)c5cccc(c5)N6CCOCC6)cc2Cl)c1 | CHEMBL2347404 | 3.2 |
COc1ccc(cc1C(=O)NCc2cccnc2)C(=O)NCc3cccnc3 | CHEMBL1257015 | 1.23 |
Cc1nc(C)c(nc1C(=O)N)c2ccc3c(CC[C@@]34CC[C@H](Cc5nnn[nH]5)CC4)c2 | CHEMBL2178369 | 2 |
Cc1[nH]c(\C=C\2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN4CCOCC4 | CHEMBL1721885 | 2.22 |
O=C1NN=C(Cc2ccccc2)c3ccccc13 | CHEMBL66761 | 2.8 |
C1Oc2ccc(Oc3cc(Oc4ccc(cc4)n5ccnc5)ncn3)cc2O1 | CHEMBL244183 | 3.17 |
CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5 | CHEMBL1513 | 1.29 |
CCOC(=O)c1ncn2c1CN(C)C(=O)c3cc(F)ccc23 | CHEMBL407 | 1.1 |
C(Oc1cccc2ccccc12)C3=NCCN3 | CHEMBL279200 | 0.68 |
CCN1CCC[C@H](C1)C(=O)N2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3 | CHEMBL2036778 | 1.6 |
C[C@H](CNCCc1ccncc1)c2c([nH]c3ccc(cc23)C(C)(C)C(=O)N4C5CCC4CC5)c6cc(C)cc(C)c6 | CHEMBL87785 | 4.35 |
CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4ocnc34)n2)c1 | CHEMBL1270874 | 2.9 |
Cc1nccn1CC2CCc3c(C2=O)c4ccccc4n3C | CHEMBL46 | 1.67 |
CS(=O)(=O)N1CC[C@@H](C1)N(Cc2ccccc2Cl)c3ccc(C#N)c(Cl)c3 | CHEMBL602745 | 4 |
CN(C1CCN(Cc2nc3cc(F)ccc3s2)CC1)C(=O)Cc4ccc(cc4)n5cnnn5 | CHEMBL2010842 | 2.85 |
CC1=C(C(=O)N(C[C@H](N)c2ccccc2)C(=O)N1Cc3c(F)cccc3F)c4ccc5OCOc5c4 | CHEMBL178457 | 2.67 |
CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC#C)N2C=CC=C(NC(=O)c3cc(C)on3)C2=O | CHEMBL141157 | 1.75 |
COc1ccccc1N2CCN(CCCCNC(=O)c3ccc4ccccc4c3)CC2 | CHEMBL25236 | 3.53 |
CC(C)(C)OC(=O)N1CCN(CC1)c2ccc(OCc3ccc(cc3)S(=O)(=O)C)nn2 | CHEMBL2086652 | 2.8 |
Clc1cccc(c1)c2cnc3ccc(NC4CCOCC4)nn23 | CHEMBL426658 | 4.3 |
O=C1NC(=O)c2cc(OCc3ccccc3)ccc12 | CHEMBL342357 | 3.1 |
CCc1[nH]c2nc(Sc3cnc4ccc[n+]([O-])c4c3)nc(N5C[C@@H]6[C@@H](N)[C@@H]6C5)c2c1Cl | CHEMBL2338020 | 2.3 |
Clc1ccc(NCCNCC(=O)N2CCC[C@H]2C#N)nc1 | CHEMBL93354 | 0.99 |
OC1=CC(=O)C2=C(O1)c3ccccc3N(C2=O)c4ccccc4 | CHEMBL1503415 | 0.96 |
OC(=O)C(N1CCO[C@@H](CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3)C1)c4ccccc4 | CHEMBL2158817 | 1.71 |
OC(=O)[C@H](Cc1ccc(NC(=O)Cc2ccc3CCCNc3n2)cc1)NC(=O)c4c(Cl)cccc4Cl | CHEMBL2031162 | -0.63 |
CCCNC(=O)c1nnc2c(cccc2c1N)c3cnc(OC)nc3OC | CHEMBL1783279 | 3.26 |
COc1cc(Nc2ncnc(Nc3c(Cl)ccc4OCOc34)n2)cc(OC)c1OC | CHEMBL403672 | 3.01 |
COc1ccc(N(C(C(=O)NC[C@@H](C)O)c2ccccc2F)C(=O)c3ccccc3)c(OC)c1 | CHEMBL511782 | 2.55 |
CN(CCCc1ccccc1)S(=O)(=O)c2cc(C(=O)N3CCc4ccc(cc4C3)S(=O)(=O)NCCc5ccccc5)c(O)c(O)c2O | CHEMBL376055 | 0.75 |
CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN3N2C(=O)[C@H](CCC3=O)NC(=O)c4nccc5ccccc45 | CHEMBL437526 | 1.16 |
Clc1cc(Cl)cc(NC(=O)NCC2(CCN(CC3CC3)CC2)c4ccc(cc4)c5cccc(c5)C#N)c1 | CHEMBL176219 | 3.37 |
O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N3CCC[C@H]3COc4ccccc4 | CHEMBL62993 | 2.7 |
CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3CCN(CC3)c4ccc(cn4)C#N)c(F)c2 | CHEMBL121889 | 1.98 |
COc1cc(OC)c(cc1NC(=O)C)S(=O)(=O)N2C(C)Cc3ccccc23 | CHEMBL1951072 | 1.95 |
Clc1ccccc1N2CCN(CC2)C(=O)NC3CCCCC3 | CHEMBL1464754 | 3.78 |
OC(=O)\C=C\c1cccc(c1)c2cnc3[nH]ccc3c2 | CHEMBL2059195 | 0.58 |
OC1(CCN(CC1)c2ccc3nnc(n3n2)C(F)(F)F)c4ccc(F)cc4 | CHEMBL2346970 | 3.5 |
CCCSc1nc(ccc1C(=O)N[C@@H]2C3CC4CC2C[C@@](O)(C4)C3)N5CCOCC5 | CHEMBL2158470 | 3.2 |
O\N=C\1/C(=O)N(Cc2ccccc2[N+](=O)[O-])c3ccccc13 | CHEMBL563545 | 2.07 |
Fc1ccc(cc1)C(=O)C2CCN(CC2)C(=O)NCc3ccccc3 | CHEMBL1461377 | 3.15 |
O=C1C=C(OCc2ccccc2)C=CN1c3ccc4c(cnn4CCN5CCCC5)c3 | CHEMBL1289283 | 2 |
CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)C5CC5)ccc4C | CHEMBL2031233 | 2.17 |
Clc1ccc(cc1Cl)[C@]23CNC[C@H]2C3 | CHEMBL592374 | 1.96 |
Cc1nc(CSc2ccc(Cl)cc2)cc(n1)N3CCOCC3 | CHEMBL1313164 | 3.38 |
CCCCCCN1CC[C@@]2(C)[C@@H](C)C1Cc3ccc(O)cc23 | CHEMBL114123 | 2.5 |
Oc1nc2ccccc2nc1NCc3ccccc3 | CHEMBL1599839 | 3.3 |
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCCCC4 | CHEMBL291514 | 3.3 |
CC(C)CN1C(=O)N(C)C(=O)c2c1nn(Cc3cccc4ccccc34)c2c5ccncc5 | CHEMBL401874 | 4.3 |
Cc1ccnc(NCc2c(O)ccc3ccccc23)c1 | CHEMBL1539253 | 4.24 |
O=C(CN1CCOCC1)Nc2ccc(cc2c3ccccc3)c4cccc5C(=O)C=C(Oc45)N6CCOCC6 | CHEMBL1669170 | 3.4 |
CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3sccc3C(=O)N2Cc4ccccc4 | CHEMBL1829424 | 2.06 |
O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(cc45)c6occc6)CC3)nc2N1 | CHEMBL1824045 | 2.19 |
FC(F)(F)c1nnc2ccc(nn12)N3CCCC3 | CHEMBL1888044 | 2.41 |
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