chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL9501 | CCOC(=O)c1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(F)c2)c1 |
CHEMBL9698 | N[C@@H](Cc1onc(O)c1-c1ccccc1)C(=O)O |
CHEMBL9772 | COc1ccc2c(c1)c(CCNC(C)=O)c1n2Cc2ccccc2-1 |
CHEMBL9773 | C=CC(C)c1cc(C(=O)c2ccccc2)ccc1OC(=O)C(C)(C)C |
CHEMBL9774 | CCCC1(C2=NCCN2)COc2ccccc2O1 |
CHEMBL4553553 | Cl.NCCOc1cc(COc2ccccc2)on1 |
CHEMBL4553554 | Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](SCCc3ccccc3)C[C@H]2c2ccc(Cl)cc2)cc1 |
CHEMBL4553555 | O=C(CSc1nnc2c3cc(-c4ccccc4)nn3ccn12)NCc1ccccc1Cl |
CHEMBL4553556 | O=C(NC1CC1)c1csc(C(O)c2cccc(C(F)(F)F)c2)n1 |
CHEMBL9775 | CCC1(C2=NCCN2)COc2ccccc2O1 |
CHEMBL9776 | COC(=O)CNP(=O)(COCCn1cnc2c(N)ncnc21)Oc1ccccc1 |
CHEMBL9875 | C[C@H](CCC(N)=[N+](C)C)C1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3.O=S(=O)([O-])C(F)(F)F |
CHEMBL9876 | COC(=O)C(C)(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1 |
CHEMBL9877 | OC[C@@]1(CCc2ccccc2)CC2C3Cc4ccc(O)c5c4C2(CCN3CC2CCC2)C(O5)[C@@H]1O |
CHEMBL9878 | CCCCCCCOc1ccc(CCC(C)(N)CO)cc1 |
CHEMBL9895 | CCCCCCCCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1 |
CHEMBL9896 | COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2[nH]cnc2c1 |
CHEMBL9897 | Cc1ccc(-c2csc(-n3ncc(C(=O)NCCCO)c3C)n2)cc1 |
CHEMBL9658 | COc1cnc(C[S+]([O-])c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c(C)c1OC |
CHEMBL9659 | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1CC(N)C(O)C(C)O1 |
CHEMBL9553 | CNC(=O)c1cccc2c(Nc3ccc(NP(=O)(OC)OC)cc3)c3ccccc3nc12 |
CHEMBL9554 | CCN(CC)c1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c(=O)c1=O |
CHEMBL1163277 | Cc1ccc(S(=O)(=O)N2CCN(c3nc(SCc4nc5ccccc5[nH]4)nc(-c4ccccc4)c3C#N)CC2)cc1 |
CHEMBL9556 | CN(C)Cc1cccc(CSCCNc2n[s+]([O-])nc2N)n1 |
CHEMBL9557 | COc1ccc(CCCN2CCC(CO)CC2)cc1 |
CHEMBL9777 | N[C@H](Cc1onc(O)c1-c1ccccc1)C(=O)O |
CHEMBL9858 | OC[C@@]1(CCCc2ccccc2)CC2C3Cc4ccc(O)c5c4C2(CCN3CC2CCC2)C(O5)[C@@H]1O |
CHEMBL9859 | COc1ccc(/C=C(\C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1O |
CHEMBL9860 | CSc1cccc2c1CCCC2CN(C)CCc1ccc2c(c1)OCO2 |
CHEMBL9861 | [O-][S+](Cc1ccccn1)c1nc2ccccc2[nH]1 |
CHEMBL9862 | CCOC(C)n1c([S+]([O-])Cc2ccccn2)nc2ccccc21 |
CHEMBL65 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 |
CHEMBL9641 | COc1ccc2c3c1OC1[C@H](O)[C@](CO)(CCc4ccccc4)CC4C(C2)N(CC2CC2)CCC341 |
CHEMBL9642 | CCCCc1cn(CCCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1 |
CHEMBL9643 | COC(=O)[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1 |
CHEMBL9660 | CCN[C@H]1C[C@@H](CC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 |
CHEMBL9661 | CCC(C)[C@H](NC(=O)[C@@H]1CCCN1[P@](=O)(OC)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)C(=O)NCC(C)C |
CHEMBL9663 | COP(=O)(Nc1ccc(Nc2c3ccccc3nc3cc(Cl)ccc23)cc1)OC |
CHEMBL1183602 | Cn1cc(NC(=O)c2cc(NC(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCC(=N)N)n(C)c4)n(C)c3)cn2C)cc1C(=O)NCCC(=N)N |
CHEMBL4553603 | COc1ccc(CNC(=O)CCCc2cccs2)cn1 |
CHEMBL4553604 | Cc1ccc(C(=O)N2CCOCC2)cc1NS(C)(=O)=O |
CHEMBL1163287 | CNc1nc(SCc2nc3ccccc3[nH]2)nc(-c2ccccc2)c1C#N |
CHEMBL9740 | CCOC(=O)Nc1cc2c(c(N)n1)N=C(c1ccc(OC)cc1)CN2 |
CHEMBL9502 | CCCCN(CC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1 |
CHEMBL9503 | CC(C)C(=O)Nc1cccc(C(=O)c2ccc3n2CCC3C(=O)O)c1 |
CHEMBL9504 | Br.CCn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N |
CHEMBL9505 | COc1ccc(CCCN2CCN(CCC(c3ccccc3)c3ccccc3)CC2)cc1 |
CHEMBL3309975 | CCC(C)C1NC(=O)C(NC(=O)/C=C/c2ccccc2)C(C(C)C)Oc2ccc(cc2)/C=C/NC1=O |
CHEMBL9616 | O=C(c1ccc(F)cc1)C1CCN(CCN2CCCc3ccccc3C2=O)CC1 |
CHEMBL9617 | CCCCCCCC/C=C/CCCCCCCC(=O)OCc1cc(=O)c(OC(=O)[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)co1 |
CHEMBL9618 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C |
CHEMBL9620 | C=Cc1c(C)nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)c1N |
CHEMBL9621 | CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)CNC(=O)CCCN4C(=O)C=CC4=O)cc3)[nH]c2n(CCC)c1=O |
CHEMBL9622 | CCCCCCCCN(C)/N=N/c1ccc(C(=O)O)cc1 |
CHEMBL3309588 | CN1CCN(C(=O)[C@H](CO)Nc2ccnc3cc(Cl)ccc23)CC1 |
CHEMBL4553624 | Cc1nc2ccc(N)cc2nc1-c1ccc2ccccc2c1 |
CHEMBL4553625 | COCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(SC)cn2)c1-c1ccc(Br)cc1 |
CHEMBL4553626 | C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)C3=C[C@@H](O)[C@@]21C)C(C)C |
CHEMBL9722 | COc1ccc2nc3ccccc3c(Nc3ccc(NS(C)(=O)=O)cc3)c2c1 |
CHEMBL9723 | CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNCCSSC(=O)CCC(=O)ON4C(=O)CCC4=O)cc3)[nH]c2n(CCC)c1=O |
CHEMBL9724 | Cl.O=C([C@@H]1CCCN1)N1CCCC1P1(=O)Oc2ccccc2-c2ccccc2O1 |
CHEMBL9725 | CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)c4ccc(CBr)cc4)cc3)[nH]c2n(CCC)c1=O |
CHEMBL1163298 | C=C1CC[C@H]2[C@@](C)(CC[C@H]3OC(C)(C)OC[C@@]23C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CCCCCCCCCCC |
CHEMBL9741 | CCCCCCCN1CCC(COC(c2ccccc2)c2ccccc2)CC1 |
CHEMBL9742 | CCCCCCN1CCC(COC(c2ccccc2)c2ccccc2)CC1 |
CHEMBL4553644 | COc1cccc(C2=NN=C(NC3CC3)SC2)c1 |
CHEMBL4553645 | CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N... |
CHEMBL4553646 | COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)N(C(=O)[C@H](C)NC(=O)C(F)(F)c3cccc(Cl)c3)C2)cc1 |
CHEMBL4553647 | COC(=O)c1cc(CN2CCCSCC2)oc1C |
CHEMBL1782752 | C[n+]1cccc2c1c1cc(Cl)ccc1n2CCCCCC1CCCCC1.[I-] |
CHEMBL9818 | COc1ccc2c3c1OC1[C@H](O)[C@](CO)(CCCCCc4ccccc4)CC4C(C2)N(CC2CCC2)CCC341 |
CHEMBL9819 | CN(C(=O)CN)c1ccc(Cl)cc1C(=O)c1ccccc1 |
CHEMBL9558 | CC(C)(C)c1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1 |
CHEMBL9560 | CC(=O)OCCNP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-])Oc1ccccc1 |
CHEMBL9561 | COc1ccc(OP(=O)(Oc2ccc(OC)cc2)C2CCCN2C(=O)C2CCCN2)cc1.Cl |
CHEMBL9506 | CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21 |
CHEMBL9699 | CCOC(=O)Nc1cc2c(c(N)n1)N=C(c1ccc(Cl)cc1Cl)CN2 |
CHEMBL9700 | COc1ccc(Cn2cnc3c2C(OCc2cccc(C)c2)N(C)N(C)C=N3)cc1 |
CHEMBL9701 | Nc1ncnc2c1ncn2C1CC(O)C2OP(=O)(O)OCC2O1 |
CHEMBL9702 | CC(C)(C)C(=O)Oc1ccccc1C(=O)c1ccccc1 |
CHEMBL476 | CN(C)/N=N/c1[nH]cnc1C(N)=O |
CHEMBL411 | CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1 |
CHEMBL9798 | CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 |
CHEMBL9799 | CC12CCC(C1)C(C)(C)C2OC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c1ccc(O)cc1 |
CHEMBL9800 | COc1ccnc(C[S+]([O-])c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1OC |
CHEMBL9879 | Br.CNC(=N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cn1C |
CHEMBL9746 | Cc1ccccc1N1CCNCC1 |
CHEMBL9747 | N[C@@H](CC(=O)O)C(=O)N[C@@H](C(=O)OC1CC2CCC1C2)c1ccccc1 |
CHEMBL9748 | CC/C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1cccc(O)c1 |
CHEMBL4553672 | Cc1ncncc1C(=O)NCCS(=O)(=O)N(C)C |
CHEMBL4553673 | O=C(NOCc1ccccc1)c1cn(-c2ccccc2)nc1-c1ccccc1 |
CHEMBL4553674 | Cc1n[nH]c2c1C(c1c(C)nn(-c3ccccc3)c1-n1ccnc1)C(C#N)=C(N)O2 |
CHEMBL4553675 | C=CC(=O)NCCn1nc(C#CCOc2ccccc2)c2c(N)ncnc21 |
CHEMBL4553676 | Cc1cc(C)c(-c2cc(NC(=O)CSCC(=O)NC(c3ccccc3)c3ccccc3)n(-c3ccccc3)n2)cc1C |
CHEMBL4553677 | CCC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n1)CCCC2 |
CHEMBL4553678 | C=C[C@]1(C)C[C@@H](OC(=O)COc2ccc3c(c2Cl)B(O)OC3)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O |
CHEMBL3309764 | COc1ccc(N(CC(=O)NCCCSc2ccccc2)C(=O)CCSC2=C(C)C(=O)c3ccccc3C2=O)cc1 |
CHEMBL9507 | CN(C(=O)[C@H](Cc1ccc(C(N)NN)cc1)NS(=O)(=O)c1cccc2ccccc12)C1CCCC1 |
CHEMBL9508 | Cc1ccnc(NCCCCC(=O)NNC(=O)CC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1 |
CHEMBL9509 | COc1cc(C2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3OC2CO)ccc1O |
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