chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4293941 | CCC(C)CC1=N[C@@H](CCCCN2C[C@@H](C)N(CCCCC(C)C)C2=S)CN1 |
CHEMBL4293942 | C[C@@H](Nc1nc(N[C@H]2CCCC[C@@H]2O)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1 |
CHEMBL4293943 | C1C2CC3CC1CC(C2)c1nc2c(nc13)C1CC3CC(C1)CC2C3 |
CHEMBL4293944 | Oc1ccc(Cl)cc1/C=N/NC(=S)N1CCOCC1 |
CHEMBL4293945 | COc1cccc(-n2cc(COC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@@H]8O)[C@@H](O)[C@H](O)[C@H]7NC(C)=O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)nn2)c1 |
CHEMBL4294021 | CCCC1C(C(=O)OCc2cccnc2)=C(C)NC2=C1C(=O)CCC2 |
CHEMBL4294022 | Cc1noc(C)c1-c1ccc2nc(N3CCN(CCN(C)C)CC3)nc(N3CCOCC3c3ccccc3)c2c1 |
CHEMBL4294023 | CC(C)c1ccn2ncnc(N[C@H]3CC[C@H](N4CCOCC4)CC3)c12 |
CHEMBL4294024 | COc1ccc([C@H](C)NC(=O)N(C)C2CCN(C3CCc4cc(N)ccc43)CC2)c(Cl)c1Cl |
CHEMBL4294025 | CCCN(CCC#N)S(=O)(=O)c1ccc(Br)cc1 |
CHEMBL4294097 | O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(S(=O)(=O)c2ccc(O)cc2)cc1 |
CHEMBL4294098 | COc1ccc(/C=C/C(=O)c2cccc(OCC(=O)Nc3ccc(OC)c(OC)c3)c2)cc1OC |
CHEMBL4294099 | Cc1onc(-c2ccccc2)c1-c1ccnc(N[C@@H]2CCNC2)n1 |
CHEMBL4294100 | O=S(=O)(/C=C/c1ccccc1)Cc1ccc(Cl)cc1 |
CHEMBL4294185 | CCCCCCC/C(=N\O)c1cc(-c2ccc(OC)c(F)c2)ccc1O |
CHEMBL4294186 | Cc1c[nH]c(C(=O)Nc2ccc(CCN3CCOCC3)cc2C2=CCCCC2)n1.O=C(O)C(F)(F)F |
CHEMBL4294187 | CN(C)S(=O)(=O)c1ccc(CCNC(=O)NCCCc2ccccc2)cc1 |
CHEMBL4294188 | CCOc1ccccc1CCn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1 |
CHEMBL4294189 | NC(CCc1ccccc1)c1cn(C[C@H]2O[C@@H]3O[C@@H]4[C@@H](Cn5cc(C(N)CCc6ccccc6)nn5)O[C@H](O[C@@H]5[C@@H](Cn6cc(C(N)CCc7ccccc7)nn6)O[C@H](O[C@@H]6[C@@H](Cn7cc(C(N)CCc8ccccc8)nn7)O[C@H](O[C@@H]7[C@@H](Cn8cc(C(N)CCc9ccccc9)nn8)O[C@H](O[C@@H]8[C@@H](Cn9cc(C(N)CCc%10ccccc%10)nn9)O[C@H](O[C@@H]9[C@@H](Cn%10cc(C(N)CCc%11ccccc%11)nn%10... |
CHEMBL4294281 | O=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)c1ccc(Cl)cc1Cl |
CHEMBL4294282 | O=C(c1cnccn1)N1CCSCC1 |
CHEMBL4294283 | COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(CC4CCCCC4)CC3)c2cc1OC |
CHEMBL4294284 | Cc1nccn1-c1ccc(-c2ccc(-c3nnn[nH]3)cc2)cc1 |
CHEMBL4294285 | Cc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](F)[C@H](O)[C@H]2O)cc1Cc1cc2c(s1)CCN(C#N)C2 |
CHEMBL4294374 | Cc1n[nH]c2c1C(c1ccc(N(C)C)cc1)C(C(=O)n1ncc(C#N)c1N)=C(N)N2 |
CHEMBL4294375 | CN(C)c1ccc(/C=C/c2cc(=O)c(O)co2)cc1 |
CHEMBL4294376 | CC1Cc2cnc(Nc3ccccc3)nc2-c2c1c(C(N)=O)nn2C |
CHEMBL4294377 | CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)c1cc2c(cn1)[nH]c1ccccc12 |
CHEMBL4294461 | CC1(N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)CCCC1 |
CHEMBL4294462 | NC(=O)c1c(F)ccc(OCc2cc(/C=C/c3ccccc3)no2)c1F |
CHEMBL4294463 | CC(C)C[C@@H]1C(=O)O[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C)C(C)C |
CHEMBL4294464 | COc1ccccc1-n1cc(COC(=O)[C@]23CC[C@@H](C)[C@H](C)[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)nn1 |
CHEMBL4294465 | O=P(O)(O)C(O)(Sc1nc2ccccc2[nH]1)P(=O)(O)O |
CHEMBL4294555 | COP(=O)(OC)C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 |
CHEMBL4294556 | CN(c1ncnc2[nH]ccc12)[C@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC12CC2 |
CHEMBL4294557 | CC(=O)O[C@@H]1O[C@H](n2cc(COC(=O)[C@]3(C)CCC[C@]4(C)[C@@H]3CC[C@@]35CC(=O)[C@@](C)(CC[C@@H]43)C5)nn2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O |
CHEMBL4294558 | CCCOc1cccc2c(C(=O)c3ccc(OC)cc3)cn(CC3CCOCC3)c12 |
CHEMBL4294641 | CCn1cc(CCCNC(=N)CCl)c2ccccc21 |
CHEMBL4294642 | FC1(F)CC[C@H](Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cncc(C(F)(F)F)n3)n2)C1 |
CHEMBL4294643 | COc1cc(N)ccc1O |
CHEMBL4294644 | CC1(C)[C@H]2CC[C@]1(C)[C@@H](O)C2 |
CHEMBL4294645 | COc1ccc(C(=O)C(Cl)Cl)cc1[N+](=O)[O-] |
CHEMBL4294731 | O=C(NNC(=O)c1ccncn1)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1 |
CHEMBL4294732 | Fc1cccc(CCn2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)c1F |
CHEMBL4294733 | N=C(N)c1ccc(N2CCCCC2)cc1 |
CHEMBL4294734 | Cc1cc(/C=C2\NC(=O)NC2=O)c(C)n1-c1ccc(OCc2ccc(Cl)cc2Cl)cc1 |
CHEMBL4294735 | CCOC(=O)c1cnc(N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C |
CHEMBL4294808 | O=c1cc(C(F)(F)F)nc2sc(-c3cccc(C(F)(F)F)c3)nn12 |
CHEMBL4294809 | Oc1ccc(-c2n[nH]cc2-c2ccc(F)c(Cl)c2)c(O)c1O |
CHEMBL4294810 | C=CC(O)C#CC#CC(/C=C\CCCCCCC)OC(=O)/C=C/c1ccc(O)c(OC)c1 |
CHEMBL4294811 | CC(C)N(CC(C)(O)Cn1c2ccc(F)cc2c2cc(F)ccc21)S(C)(=O)=O |
CHEMBL4294895 | CNC(=O)Nc1sc2c(C(C)C)cc(NS(=O)(=O)c3ccc(C)s3)cc2c1C(N)=O |
CHEMBL4294896 | COc1ccc(N/C=C\C(=O)c2c(-c3ccc(OC)cc3)nc3ccccn23)cc1 |
CHEMBL4294897 | CCCSC1=C(SCCC)C(=O)N(Cc2cn(C3C(=O)N[C@@H]4Cc5ccc(c(Cl)c5)Oc5cc6cc(c5O)Oc5ccc(cc5Cl)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]5NC(=O)[C@H](NC(O)[C@@H]6NC(=O)[C@@H](NC4=O)c4cc(O)cc(c4)Oc4cc3ccc4O)c3ccc(O)c(c3)-c3c(O)cc(O)cc3[C@H](C(=O)O)NC5=O)nn2)C1=O |
CHEMBL4294898 | CC[C@@H]1Cc2cc(OC)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21 |
CHEMBL4294899 | FC1(F)CCC(Nc2nc(NC3CCN(Cc4ccccc4)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1 |
CHEMBL4294900 | Cc1cccc(C(=O)n2cc(C(=O)Nc3ccccc3)c3cccnc32)c1 |
CHEMBL4294990 | N#CCCN(Cc1cccs1)S(=O)(=O)c1ccc(Br)cc1 |
CHEMBL4294991 | OCc1ccc2c(c1)CCC(NCCCc1ccccc1)CC2 |
CHEMBL4294992 | COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2ccccc2OC)cc1 |
CHEMBL4294993 | O=S(=O)(c1ccc2c(c1)OCO2)N1CCC(O)(Cc2ccccc2)CC1 |
CHEMBL4294994 | O=C(/C=C/c1ccccc1O)c1cc(Br)cc(Br)c1O |
CHEMBL4295079 | Cl.Nc1sc2ccccc2c1Sc1cccc(Cl)c1 |
CHEMBL4295080 | O=C(N1CCN(c2ncnc3ccccc23)CC1)C1(c2ccc(Cl)cc2)CCNCC1 |
CHEMBL4295081 | CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3nc2N2[C@H]3CC[C@@H]2C[C@H](N)C3)cn1 |
CHEMBL4295082 | Cc1ccc(C(=O)/C=C/c2cccc(Br)c2)cc1 |
CHEMBL4295083 | CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c3ccccc3oc2c1 |
CHEMBL4295084 | COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCCOCCN)c(OC)c2)ccc1OCCOCCN.Cl.Cl |
CHEMBL4295163 | CS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCNC(=O)C3)n2c1 |
CHEMBL4295164 | COc1ccc(-c2c(/C=C/C(=O)/C=C/c3cccc(OC)c3)nc3ccccn23)cc1 |
CHEMBL4295165 | CCN1CCN(CCCNC(=O)COc2ccc(-c3ccccc3)cc2)CC1 |
CHEMBL4295166 | CNC(=O)c1cncc(Br)c1 |
CHEMBL4295241 | Cc1c(NC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)C(C)C)CC1)cn2C |
CHEMBL4295242 | COc1ccc(NC(=O)c2cnc(C(F)(F)F)nc2N2CCOCC2)cc1OC |
CHEMBL4295243 | N#CC1(c2cc(Nc3nc(N[C@H]4CCC(F)(F)C4)nc(-c4cncc(C(F)(F)F)n4)n3)ccn2)CC1 |
CHEMBL4295244 | COc1ccccc1C1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1 |
CHEMBL4297337 | [11CH3]OCc1cccnc1N1CCN(C[C@H]2COc3ccccc3O2)CC1 |
CHEMBL4297338 | Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2[18F])c(=O)[nH]c1=O |
CHEMBL4297344 | FC(F)(F)Oc1ccc(Nc2ccc3cccc(Cl)c3n2)cc1 |
CHEMBL4297345 | CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)c(O)c1.Cl |
CHEMBL4297543 | COCCCC(=O)NCc1ccc(C(F)(F)F)cc1 |
CHEMBL4297544 | C=C(C#N)C(=O)OC(C)CCCCCC |
CHEMBL4297582 | O=C(CCCCCCC(=O)Nc1ccc(CN[C@H](C(=O)OC2CCCC2)c2ccccc2)cc1)NO |
CHEMBL4297585 | CCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCC |
CHEMBL4297587 | Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)N[C@H]1CCN(C(=O)N(C)C)C1 |
CHEMBL4297591 | Nc1c(-c2cc(Cc3ccc(COc4ccccn4)cc3)no2)ccc[n+]1COP(=O)([O-])O |
CHEMBL4297596 | Cn1c(=O)oc2cc(-n3cc(C(=O)O)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21 |
CHEMBL4297603 | [2H]C([2H])([2H])C(c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)(C([2H])([2H])[2H])C([2H])([2H])[2H] |
CHEMBL4293946 | O=C(Nc1ccc(C(=O)O)cc1)Nc1nc2c(s1)CC(NC(=O)Nc1ccc(C(=O)O)cc1)CC2 |
CHEMBL4293947 | N#Cc1cnc(NCc2cccc(Cl)c2)nc1NC[C@@]12C[C@H]3C[C@@H](C1)[C@H](N)[C@H](C3)C2 |
CHEMBL4293948 | COc1cc(/C=C2\C(=O)OC\C2=C\c2ccc3c(c2)OCO3)cc(OC)c1O |
CHEMBL4293949 | O=C(N/N=C/c1ccc(CO)o1)c1ccco1 |
CHEMBL4294026 | CC(=O)N(C)CC(=O)N1CCCC1c1cc(C(=O)Nc2ncc(Cl)s2)c(C)s1 |
CHEMBL4294027 | O=C(O)CCC(=O)N(Cc1ccco1)C1CC(=O)N(c2ccc(Cl)cc2)C1=O |
CHEMBL4294028 | CCN(CC)CCOC(=O)/C=C/c1ccc2occ(C(=O)Nc3ccc(Cl)cc3)c(=O)c2c1 |
CHEMBL4294029 | C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)n2ccnc2)CC[C@H]1C |
CHEMBL4294101 | COC(=O)C[C@H](C(=O)O)[C@@H](OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O |
CHEMBL4294102 | Cc1cccc(NC(=O)[C@]23CC[C@@H](C)[C@H](C)[C@H]2C2=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)c1 |
CHEMBL4294103 | CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)CN)[C@H]1NC(C)=O |
CHEMBL4294104 | Cc1cccc(Cn2c3ccccc3c3cc(CO)nc(-c4c[nH]c5ccccc45)c32)c1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.