chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL9562 | CN(C(=O)CN)c1ccc(Cl)cc1C(=O)c1c(Cl)cccc1Cl.Cl |
CHEMBL9563 | COc1ccc(Sc2ccc(C3=NCCCN3)cc2)cc1 |
CHEMBL9778 | CN(c1ccccc1)N1C(=O)O[C@@](C)(c2ccc(Oc3ccccc3)cc2)C1=O |
CHEMBL1163291 | CN1CCC(c2ccccc2)C1 |
CHEMBL9779 | CCOC(=O)C1=NO[C@]2(C(=O)COC(C)=O)[C@H]1CC1C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C |
CHEMBL9781 | C1=C(c2ccc(-c3ccccc3)cc2)N2CCCN=C2c2ccccc21 |
CHEMBL9916 | O=C(c1ccccc1)c1ccc(OC(=O)C2CC2)cc1 |
CHEMBL3309589 | C[C@H](O)[C@H](Nc1ccnc2cc(Cl)ccc12)C(=O)N1CCN(C)CC1 |
CHEMBL9880 | COc1ccc2c3c1OC1[C@H]4OC[C@@]4(CCCCc4ccccc4)CC4C(C2)N(CC2CC2)CCC341 |
CHEMBL9882 | CCOc1ccc(Cc2ccc(NC3=NCCN3)cc2)cc1 |
CHEMBL9644 | CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1 |
CHEMBL9900 | CCCc1ccc(OP(=O)(NC(C)C(=O)OC)OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2N=[N+]=[N-])cc1 |
CHEMBL9901 | CCCCCCC/C=C/CCCCCCCCC(=O)Oc1coc(COC(=O)CCCCCCC/C=C/CCCCCCCC)cc1=O |
CHEMBL9903 | C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1C32OO4 |
CHEMBL9904 | CCCC(C)OC(=O)CCC(NC(=O)c1cc(Cl)c(N(C)Cc2cnc3nc(N)nc(N)c3n2)c(Cl)c1)C(=O)OC(C)CCC |
CHEMBL1779379 | Cc1nc2c3c(Br)cccc3nc(SCC#N)n2n1 |
CHEMBL9664 | CN(C)c1cccc2c(S(=O)(=O)N[C@@H](Cc3ccc(C(N)NN)cc3)C(=O)N(C)C3CCCC3)cccc12 |
CHEMBL9665 | CCCCc1cc(C)c2ccccc2n1 |
CHEMBL9564 | O=C1c2ccccc2CCCN1CCN1CCC(Oc2ccccc2)CC1 |
CHEMBL9565 | Cl.O=C(C1CCCN1)N1CCCC1P(=O)(Oc1ccc(O)cc1)Oc1ccc(O)cc1 |
CHEMBL9566 | COc1ccc2nc3ccccc3c(Nc3ccc(NP(=O)(OC)OC)cc3)c2c1 |
CHEMBL9510 | O=C(NCC=C(c1ccccc1)c1ccccc1)c1ccc2ccccc2n1 |
CHEMBL1163299 | CN(C)c1nc(N/N=C/c2cc(I)cc(I)c2O)nc(N2CCOCC2)n1 |
CHEMBL9917 | COc1ccc2c(c1)c(CCNC(=O)C1CCC1)c1n2CCCc2ccccc2-1 |
CHEMBL4303152 | Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 |
CHEMBL9918 | CCN1CCC[C@@H]2c3cccn4cc(C)c(c34)C[C@H]21 |
CHEMBL9919 | COC(=O)C[C@@H](c1ccc(OC)nc1)N(C)C(=O)CCCCc1nc2c(cc1-c1ccccc1)CCCN2 |
CHEMBL9623 | CS[C@@H]1[C@@H](N)[C@@H](O)[C@@H](O)[C@H]1O |
CHEMBL9645 | CCC(NC(=O)c1c(OC)c(-c2ccccc2)nc2ccccc12)c1ccccc1 |
CHEMBL9646 | COP(=O)(Nc1ccc(Nc2c3ccccc3nc3c(C)cccc23)cc1)OC |
CHEMBL9647 | Cc1cn(C2CC(O)C(CNC(=O)c3ccc(S(=O)(=O)F)cc3)O2)c(=O)[nH]c1=O |
CHEMBL9726 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C |
CHEMBL9666 | COc1ccccc1N1CCNCC1 |
CHEMBL9667 | COc1ccc2c3c1OC1[C@H](O)[C@](CO)(CCc4ccccc4)CC4C(C2)N(C)CCC341 |
CHEMBL9668 | CCOC(=O)Nc1cc2c(c(N)n1)N=C(c1ccc(C)c(C)c1)CN2 |
CHEMBL9669 | CC(C)Oc1ccccc1N1CCNCC1 |
CHEMBL480 | Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1 |
CHEMBL9744 | COc1ccc(C(=O)c2ccc(NC3=NCCN3)cc2)cc1 |
CHEMBL9513 | CN1CCC(COC(c2ccccc2)c2ccccc2)CC1 |
CHEMBL473 | CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 |
CHEMBL1770963 | CC(C)N(C)c1cc(N2CCN(C)CC2)cc(N)n1 |
CHEMBL9567 | C[C@@]1(CCCCc2ccccc2)CC2C3Cc4ccc(O)c5c4C2(CCN3CC2CCC2)C(O5)C1=O |
CHEMBL9568 | Nc1ncnc2c1ncn2C1C=C(CO)C(O)C1O |
CHEMBL9569 | Nc1ccn(C2CC(O)C(O)C(COP(=O)(O)O)O2)c(=O)n1 |
CHEMBL9625 | OCCOc1ccc(Cc2ccc(NC3=NCCN3)cc2)cc1 |
CHEMBL9626 | COc1ccc(OC)c(Sc2ccc(NC3=NCCN3)cc2)c1 |
CHEMBL9628 | COc1ccccc1CCCN1CCC(COC(c2ccccc2)c2ccccc2)CC1 |
CHEMBL9703 | Br.CN(C)C(=N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cn1C |
CHEMBL9728 | CCN(Cc1ccc(S(=O)(=O)N2CCNCC2)cc1)c1ccc2c3c(cccc13)C(=O)N2 |
CHEMBL9729 | Nc1ccc(/N=C(\S)Nc2ccc(N)cc2)cc1 |
CHEMBL9730 | CC12N[C@H](Cc3ccccc31)C1=CC=CCC12 |
CHEMBL9731 | CCCN(C)/N=N/c1ccc(C(=O)O)cc1 |
CHEMBL4559948 | O=C(CCOCC(F)(F)F)NCCNc1ccccc1 |
CHEMBL4559949 | COc1ccc(OC)c(-c2cn3c(CCN(Cc4ccco4)S(=O)(=O)c4ccc5ccccc5c4)csc3n2)c1 |
CHEMBL4559950 | O=C(Cn1cc(Cn2c3ccccc3c3ccccc32)nn1)c1ccc(I)cc1 |
CHEMBL3309646 | COc1ccc(OC)c(C2C3=C(COC3=O)Nc3c2c2cccnc2c2ncccc32)c1 |
CHEMBL3309713 | C[C@@H]1OC[C@]2(CN3CCC2CC3)O1 |
CHEMBL9820 | CC(C)[S+](C)CC[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.[I-] |
CHEMBL9821 | COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccc(C)cc12 |
CHEMBL9822 | CCCCCCCCc1c(O)noc1CC(N)C(=O)O |
CHEMBL9898 | COC(=O)CC(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1 |
CHEMBL9899 | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H](C(O)CCc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 |
CHEMBL9570 | CCCCCCCCCCN1CCC(COC(c2ccccc2)c2ccccc2)CC1 |
CHEMBL1163279 | CC(=O)Oc1ccc2c(C)cc(=O)[nH]c2c1 |
CHEMBL9514 | COC(=O)Nc1nc2ccc(C(=O)c3cccs3)cc2[nH]1 |
CHEMBL9515 | NC(Cc1onc(O)c1-c1ccccc1)C(=O)O |
CHEMBL9516 | c1cc(C2=NCCN2)ccc1CC1CCCN(c2ccc(C3=NCCN3)cc2)C1 |
CHEMBL9517 | CCOC(=O)Nc1cc2c(c(N)n1)N=C(c1ccc(Cl)c(Cl)c1)CN2 |
CHEMBL9704 | CCN(C)/N=N/c1ccc(C(=O)O)cc1 |
CHEMBL475 | C[C@H]1C[C@H](N)c2cc(S(N)(=O)=O)sc2S1(=O)=O |
CHEMBL9706 | OC[C@@]1(CCCCCc2ccccc2)CC2C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C(O5)[C@@H]1O |
CHEMBL9707 | CCCCCCCOc1ccc(CCC(N)(CO)CCCC)cc1 |
CHEMBL3309590 | CN1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)Nc2ccnc3cc(Cl)ccc23)CC1 |
CHEMBL3309591 | CC(C)C[C@H](Nc1ccnc2cc(Cl)ccc12)C(=O)N1CCN(C)CC1 |
CHEMBL9802 | CCCCCCCC/C=C/CCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1 |
CHEMBL9803 | CCCCC1(C2=NCCN2)COc2ccccc2O1 |
CHEMBL9804 | NS(=O)(=O)c1cc2c(N=O)c(O)[nH]c2c2c1CCCC2 |
CHEMBL4553539 | NCCc1ccc(CN2CCCC2=O)cc1 |
CHEMBL4553540 | O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cc(CCN6CCOCC6)cc(C(F)(F)F)c5)CC4)cn3)nccc12 |
CHEMBL4553541 | FC(F)(F)c1cnc(Sc2nc(CN3CCOCC3)nc3scc(-c4ccccc4)c23)c(Cl)c1 |
CHEMBL4553542 | N#Cc1ccc(Cn2cc(CN3c4ccccc4Sc4cc(/C=N/NC(=O)c5ccncc5)ccc43)nn2)cc1 |
CHEMBL9805 | C[C@@H]1CC[C@H]2[C@@H](C)[C@](O[Si](C)(C)C)(C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1C32OO4 |
CHEMBL9883 | Clc1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1 |
CHEMBL9596 | COc1ccc2c3c1OC1C(=O)[C@](C)(CCCCc4ccccc4)CC4C(C2)N(CC2CCC2)CCC314 |
CHEMBL9534 | COc1cccc(N(CC(=O)N(C)c2ccccc2)C(=O)CNC(=O)Nc2cccc(C)c2)c1 |
CHEMBL9535 | Cc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2ccc(Cl)c(Cl)c2)c1 |
CHEMBL9536 | CCCCCCCCN1CCC(COC(c2ccccc2)c2ccccc2)CC1 |
CHEMBL9518 | CC(C)=CC[C@@H](OC(=O)C(c1ccccc1)c1ccccc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O |
CHEMBL9571 | Cc1c(C(=O)NCCCCCO)cnn1-c1nc(-c2cccc(C(F)(F)F)c2)cs1 |
CHEMBL9572 | CC/N=c1\c(O)c(O)\c1=N/[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O |
CHEMBL9573 | COc1ccc(S(=O)(=O)c2ccc(NC3=NCCN3)cc2)cc1 |
CHEMBL3309977 | COc1ccc(CCc2nc3ccccc3c3nc(N)nn23)cc1 |
CHEMBL9783 | COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)OCO2 |
CHEMBL4553557 | CCOC(=O)C(C)(C)Oc1ccc(Br)c(/C=C/[N+](=O)[O-])c1 |
CHEMBL4553558 | CC(Sc1nc(-c2ccccc2)c(-c2ccccc2)o1)C(=O)NCc1ccco1 |
CHEMBL4553559 | CC1CCN(CCCCCOc2cccc(-c3ccccc3)c2)CC1.O=C(O)C(=O)O |
CHEMBL9784 | CCC(=O)Oc1ccc(C(=O)c2ccccc2)cc1 |
CHEMBL9785 | c1ccc(Cn2cnc3c(CCc4ncnc5c4ncn5Cc4ccccc4)ncnc32)cc1 |
CHEMBL9786 | COc1cnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)cc1OC |
CHEMBL9884 | CCN(CC)c1c(N[C@@H](Cc2ccc(Oc3ncccn3)cc2)C(=O)O)c(=O)c1=O |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.