smiles stringlengths 11 267 | CMPD_CHEMBLID stringlengths 7 13 | exp float64 -1.5 4.5 |
|---|---|---|
C[C@@H]1CN(CCN1c2ncc(OCc3ccc(cc3F)S(=O)(=O)C)cn2)C(=O)OC(C)(C)C | CHEMBL2086672 | 3.7 |
O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4ncc(C#N)s4 | CHEMBL2070946 | 1.2 |
CC(C)(C#N)c1cnc(s1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N | CHEMBL2070948 | 1.9 |
CCc1csc(n1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N | CHEMBL2070940 | 2.1 |
FC(F)(F)c1csc(n1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N | CHEMBL2070943 | 2.4 |
O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4nccs4 | CHEMBL2070938 | 1.3 |
Cc1sc(nc1C(F)(F)F)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N | CHEMBL2070944 | 2.87 |
CCN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)NCc4c(F)cccc4F | CHEMBL1163803 | 4.3 |
CCN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)NCc4ccccc4 | CHEMBL180184 | 4 |
COc1ccc(CNC(=O)N(CC=C)C2CCN(CCC(c3ccccc3)c4ccccc4)CC2)cc1 | CHEMBL181858 | 3.6 |
CCN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)NCc4ccc(cc4)S(=O)(=O)C | CHEMBL182380 | 2.86 |
CN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)NCc4ccccc4 | CHEMBL183406 | 3.4 |
CCN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)NCc4ccc(F)cc4 | CHEMBL1163492 | 3.9 |
FC(F)c1nc2ccccc2[nH]1 | CHEMBL1502799 | 2.02 |
NCc1nc2ccccc2[nH]1 | CHEMBL303714 | 0.4 |
CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 | CHEMBL1483 | 3.24 |
Fc1cc2[nH]cnc2cc1Cl | CHEMBL1430414 | 2.35 |
OC(=O)c1ccc2[nH]c(nc2c1)C(F)(F)F | CHEMBL1385850 | -1.08 |
CSc1nc2cc(Cl)ccc2[nH]1 | CHEMBL71936 | 3.22 |
CC(=O)Nc1ccc2c(c1)c(cn2CCCO)c3cc(NC4CC4)n5ncc(C#N)c5n3 | CHEMBL2062583 | 2.48 |
CC(=O)Nc1ccc2[nH]cc(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1 | CHEMBL2062581 | 2.65 |
CC(=O)Nc1ccc2c(c1)c(cn2CCO)c3cc(NC4CC4)n5ncc(C#N)c5n3 | CHEMBL2062582 | 2.71 |
COC(=O)CCn1cc(c2cc(NC3CC3)n4ncc(C#N)c4n2)c5cc(NC(=O)C)ccc15 | CHEMBL2062584 | 2.72 |
CC(=O)Nc1ccc2c(c1)c(cn2C)c3cc(NC4CC4)n5ncc(C#N)c5n3 | CHEMBL2062580 | 2.94 |
CC(=O)Nc1ccc2c(c1)c(cn2CCC(=O)O)c3cc(NC4CC4)n5ncc(C#N)c5n3 | CHEMBL2062585 | -0.87 |
C[C@H](NC(=O)c1cccnc1Oc2ccccc2)c3ccccc3 | CHEMBL190812 | 2.91 |
COc1ccc(OC)c(CNC(=O)c2cccnc2Oc3ccccc3)c1 | CHEMBL190747 | 3.52 |
C[C@@H](NC(=O)c1cccnc1Oc2ccccc2)c3ccccc3 | CHEMBL188369 | 3.14 |
COc1ccc(Oc2ncccc2C(=O)NCc3ccccc3Cl)cc1 | CHEMBL188504 | 3.59 |
Clc1ccccc1CNC(=O)c2cccnc2Oc3ccccc3 | CHEMBL186995 | 3.68 |
O=C(NCc1ccccc1)c2cccnc2Oc3ccccc3 | CHEMBL168418 | 3 |
CC1CCCCC1NC(=O)c2cnn(c2NS(=O)(=O)c3ccc(C)cc3)c4ccccc4 | CHEMBL1916276 | 1.34 |
Cc1ccc(cc1)S(=O)(=O)Nc2c(C(=O)NC3CCCCC3)c(C)nn2c4ccccc4 | CHEMBL1916274 | 1.68 |
CN(C1CCCCC1)C(=O)c2cnn(c2NS(=O)(=O)c3ccc(C)cc3)c4ccccc4 | CHEMBL1916085 | 2.01 |
Cc1ccc(cc1)S(=O)(=O)Nc2c(cnn2c3ccccc3)C(=O)NC4CCCCC4 | CHEMBL1916084 | 0.8 |
CC1CCCCC1NC(=O)c2c(C)nn(c2NS(=O)(=O)c3ccc(C)cc3)c4ccccc4 | CHEMBL1916277 | 1.94 |
CN(C1CCCCC1)C(=O)c2c(C)nn(c2NS(=O)(=O)c3ccc(C)cc3)c4ccccc4 | CHEMBL1916275 | 1.69 |
CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(F)(F)F | CHEMBL570 | 3.59 |
CN(C)CCCN1c2ccccc2Sc3ccccc13 | CHEMBL564 | 2.56 |
CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13 | CHEMBL71 | 3.37 |
CC(CN1c2ccccc2Sc3ccccc13)N(C)C | CHEMBL643 | 2.67 |
COc1ccc2Sc3ccccc3N(C[C@H](C)CN(C)C)c2c1 | CHEMBL1764 | 2.99 |
CCCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2c1 | CHEMBL214637 | 2.19 |
CCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)c2cc1OC | CHEMBL215275 | 2.12 |
CCCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)c2cc1OC | CHEMBL214849 | 1.28 |
CCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)c2cc1OC | CHEMBL214848 | 1.94 |
COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN(CCO)CC(C)C | CHEMBL216053 | 3.61 |
CC(=O)Nc1ccc2ccn(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1 | CHEMBL2062563 | 3.29 |
OCc1ccc2ccn(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1 | CHEMBL2062578 | 3.09 |
CC(=O)Nc1cc2c(ccn2c3cc(NC4CC4)n5ncc(C#N)c5n3)cc1C | CHEMBL2062569 | 2.66 |
CN(C(=O)C)c1ccc2ccn(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1 | CHEMBL2062577 | 2.9 |
CS(=O)(=O)Cc1ccc2ccn(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1 | CHEMBL2062579 | 2.49 |
FC1(CCN(CC1)C(=O)COCc2ccncc2)c3ccc(Cl)cc3 | CHEMBL1289574 | 3.03 |
Clc1ccc(cc1)C2CCN(CC2)C(=O)COCc3ccncc3 | CHEMBL1289349 | 2.74 |
Fc1ccc(C2CCN(CC2)C(=O)COCc3ccncc3)c(Cl)c1 | CHEMBL1289465 | 2.7 |
Clc1ccc(C2CCN(CC2)C(=O)COCc3ccncc3)c(Cl)c1 | CHEMBL1289466 | 2.63 |
CC1(CCN(CC1)C(=O)COCc2ccncc2)c3ccc(Cl)cc3 | CHEMBL1289575 | 2.79 |
CCCCSc1nc(N)c2ncn(Cc3c(F)ccc(C)c3F)c2n1 | CHEMBL478240 | 3 |
Cc1nc(N)c2nc(O)n(Cc3ccccc3)c2n1 | CHEMBL150245 | 2.04 |
CCN(CC)c1ncnc2c1ncn2Cc3c(Cl)cccc3Cl | CHEMBL1528704 | 1.25 |
Nc1ncnc2c1ncn2Cc3ccccc3 | CHEMBL266094 | 1.53 |
COCCNc1nc(N)c2nc(O)n(Cc3ccccc3)c2n1 | CHEMBL206200 | 2.18 |
CCCC(C)(COC(=O)N)COC(=O)NC(C)C | CHEMBL1233 | 2.01 |
CCC(CO)NCCNC(CC)CO | CHEMBL25539 | -1.42 |
CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C)C=O | CHEMBL304784 | 2.6 |
CC(N)(COP(=O)(O)O)C(=O)O | CHEMBL1437137 | 2.5 |
CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O | CHEMBL1477036 | 2.93 |
Cc1c[nH]c(\C=C\2/C(=O)Nc3ccccc23)c1CCC(=O)O | CHEMBL89363 | 1.2 |
CN(C)CCNC(=O)c1c(C)[nH]c(\C=C\2/C(=O)Nc3ccc(F)cc23)c1C | CHEMBL13976 | 1.75 |
CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C\2/C(=O)Nc3ccc(F)cc23)c1C | CHEMBL535 | 2.26 |
CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C\2/C(=O)Nc3ccc(Cl)cc23)c1C | CHEMBL13485 | 2.75 |
Cc1c(CCC(=O)O)c[nH]c1\C=C\2/C(=O)Nc3ccccc23 | CHEMBL344319 | 1.05 |
CS(=O)(=O)c1ccc(cc1)c2cc(C(=O)N[C@H]3CCCNC3)c(NC(=O)N)s2 | CHEMBL520902 | 0.68 |
NC(=O)Nc1sc(cc1C(=O)N[C@H]2CCCNC2)c3ccc(F)cc3 | CHEMBL516784 | 1.76 |
NC(=O)Nc1sc(cc1C(=O)N[C@H]2CCCNC2)c3cc(F)cc(F)c3 | CHEMBL2078812 | 2.18 |
CNC(=O)c1ccc(cc1)c2cc(C(=O)N[C@H]3CCCNC3)c(NC(=O)N)s2 | CHEMBL487622 | 0.7 |
NC(=O)Nc1sc(cc1C(=O)N[C@H]2CCCNC2)c3ccccc3 | CHEMBL487273 | 1.27 |
COc1ccc2N=CC(=O)N(CCN3CC[C@H](NCc4ccc5OCC(=O)Nc5n4)[C@H](O)C3)c2c1 | CHEMBL2164746 | 0.39 |
COc1ccc2N=CC(=O)N(CCN3CC[C@@H](NCc4ccc5OCC(=O)Nc5n4)[C@@H](F)C3)c2c1 | CHEMBL2165067 | 0.83 |
CO[C@@H]1CN(CCN2C(=O)C=Nc3ccc(OC)cc23)CC[C@H]1NCc4ccc5OCC(=O)Nc5n4 | CHEMBL2165061 | 0.97 |
COc1ccc2N=CC(=O)N(CCN3CC[C@@H](NCc4ccc5OCC(=O)Nc5n4)[C@@H](O)C3)c2c1 | CHEMBL2164747 | 0.37 |
CO[C@H]1CN(CCN2C(=O)C=Nc3ccc(OC)cc23)CC[C@H]1NCc4ccc5OCC(=O)Nc5n4 | CHEMBL2165057 | 0.51 |
CCN1CCOc2cc(COc3ccccc3)cnc12 | CHEMBL1682830 | 3.7 |
COC(=O)N1CCOc2cc(COc3ccccc3)cnc12 | CHEMBL1682832 | 2.5 |
CS(=O)(=O)N1CCOc2cc(COc3ccccc3)cnc12 | CHEMBL1682833 | 2.4 |
CN1CCOc2cc(COc3ccccc3)cnc12 | CHEMBL1681799 | 3.3 |
CC(=O)N1CCOc2cc(COc3ccccc3)cnc12 | CHEMBL1682834 | 2.8 |
OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1 | CHEMBL567 | 3.6 |
OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 | CHEMBL726 | 3.8 |
NCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1 | CHEMBL1187646 | 1.5 |
CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1 | CHEMBL728 | 3.92 |
CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 | CHEMBL422 | 4.31 |
Cc1ccc(cc1)S(=O)(=O)c2ccccc2 | CHEMBL453261 | 2.74 |
CC(O)(C(=O)Nc1ccc(cc1)S(=O)(=O)c2ccc(F)cc2)C(F)(F)F | CHEMBL336923 | 3.12 |
CC(O)(C(=O)Nc1ccc(cc1)S(=O)(=O)c2ccc(O)cc2)C(F)(F)F | CHEMBL140453 | 2.78 |
Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2 | CHEMBL1043 | 0.88 |
CC(O)(C(=O)Nc1ccc(cc1)S(=O)(=O)c2ccccc2)C(F)(F)F | CHEMBL143181 | 2.98 |
NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O | CHEMBL789 | 0.97 |
ONC(=O)Cc1ccc(Oc2ccccc2)cc1 | CHEMBL1880028 | 2.03 |
CCc1cc(O)c(Oc2ccc(cc2F)C(=O)N)cc1F | CHEMBL2178284 | 2.87 |
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