chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4285364 | CCCCNc1nc(N)nc2c1CN(C(=O)c1csc(C)n1)CC2 |
CHEMBL4285365 | COc1cc2oc(-c3ccc(OCCCCOC(=O)c4ccc(N(CCCl)CCCl)cc4)cc3)cc(=O)c2c(O)c1OC |
CHEMBL4285451 | COc1cc(Sc2c[nH]c3c(-c4ccoc4)cccc23)cc(OC)c1OC |
CHEMBL4285452 | C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)CN6CCOCC6)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12 |
CHEMBL4285453 | FC(F)(F)c1ccccc1CCn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1 |
CHEMBL4285454 | CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(Cc2ccc(N(C)C)cc2)CCCC1.Cl |
CHEMBL4285455 | COc1ccc(N2CCN(Cc3ccc4c(c3O)-c3ccc(cc3O)CCc3ccc(O)c(c3)Oc3ccc(cc3)CC4)CC2)cc1 |
CHEMBL4285456 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CNCC(=O)N(CCCCN)CC(=O)N(CCc1c[nH]c2ccccc12)CC(N)=O |
CHEMBL4285457 | COc1cc2c(Oc3ccc(NC(=O)c4cc5cccnc5n(-c5ccccc5)c4=O)cc3F)ccnc2cc1OCCCN1CCC(C)CC1 |
CHEMBL4285540 | COCCN/C(=C1/N=C(c2ccccc2)N(CCOC)C1=O)c1cc2ccccc2[nH]1 |
CHEMBL4285541 | COc1cc(CN(Cc2ccccc2)Cc2ccc(O)c(OC)c2)ccc1O |
CHEMBL4285542 | CCOC(=O)c1c(-c2ccc(Cl)cc2)oc2ccc(O)cc12 |
CHEMBL4285543 | C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](OC(=O)N6CCN(S(=O)(=O)c7ccc(F)cc7)CC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C |
CHEMBL4285544 | O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1c1ccccc1 |
CHEMBL4285545 | COCCN[C@H]1CC[C@H](Nc2cc(-c3csc(NCC4CCCC4)n3)c(Cl)cn2)CC1 |
CHEMBL4285619 | CCCCCCCCCCCCCNCC(=O)N(CCCCN)CC(=O)N(C)CC(N)=O |
CHEMBL4285620 | Fc1cccc(F)c1C#Cc1ccc2[nH]ncc2c1 |
CHEMBL4285621 | Cc1ccc(NC(=O)Nc2ncccc2OCc2cccc(Cl)c2)cc1 |
CHEMBL4285622 | O=c1c2cnn(-c3ccccc3)c2ncn1Cc1cn(-c2cccc(Cl)c2)nn1 |
CHEMBL4285623 | C[C@@]12CC[C@H]3[C@@H]4CCC[C@@H](C(=O)OCC[N+](C)(C)CCCCCCCCCCCC[N+](C)(C)CCOC(=O)[C@]5(C)CCC[C@]6(C)[C@@H]5CC[C@@]57CC(=O)[C@@](C)(CC[C@@H]65)C7)[C@H]4CC[C@]3(CC1=O)C2.[Br-].[Br-] |
CHEMBL4285699 | O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)NCc1ccccn1 |
CHEMBL4285700 | CCOP(=O)(OCC)C(Nc1ccc(F)cc1)c1cc2ccccc2[nH]c1=O |
CHEMBL4285701 | N#CC1(c2cc(Nc3nc(NC4CC5(C4)CC(F)(F)C5)nc(-c4cncc(C(F)(F)F)n4)n3)ccn2)CC1 |
CHEMBL4285702 | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCc2ccccc2Cl)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/OCc2ccccc2Cl)[C@H](C)[C@@H](O)[C@]1(C)O |
CHEMBL4285703 | Cc1sc(C2CCCN2C(=O)CN(C)CCCCC(=O)O)cc1C(=O)Nc1ncc(F)s1.Cl |
CHEMBL4285784 | COc1cc2nc(N3CCC(OC)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC |
CHEMBL4285785 | COc1nc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(=O)(=O)C2CC2)n1 |
CHEMBL4285786 | Fc1ccc(CN[C@H]2C[C@@H]2c2ccccc2)cc1F |
CHEMBL4285787 | COc1cc(Cn2nnc3c(C(N)=O)ncn3c2=O)cc(OC)c1OC |
CHEMBL4285788 | CCCCCCCCCn1cnc2c3ccccc3c3c(c21)CCC(C)(C)O3 |
CHEMBL4285789 | C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C(Cl)Cl)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL4285790 | CS(=O)(=O)Nc1nnc2cc(COc3cc(Cl)cc(Cl)c3)c(C3CC3)cn12 |
CHEMBL4285875 | CCCCOC(=O)Nc1ccc(CN2N=C(c3ccc(F)cc3)C3C=CC=CC3C2=O)cc1 |
CHEMBL4285876 | CCCSc1nc(N2CCN(C)CC2)c2ncc(=O)n(CC(C)C)c2n1 |
CHEMBL4285877 | COc1ccccc1-n1nc([C@@H]2CCO[C@@H](C(C)C)C2)cc1-c1ccc(Cl)cc1 |
CHEMBL4285878 | CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)CC1CC2CCC1O2 |
CHEMBL4285964 | COc1ccc(F)cc1OC1CN(S(=O)(=O)c2ccc3c(c2)OCO3)C1 |
CHEMBL4285965 | COc1ccc(CN(CC(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCSC)C(=O)NCCCCC(NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)CN(Cc2ccc(OC)cc2)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CNC(C)c2ccccc2)C(C)c2ccccc2)C(N)=O)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CNC(C)c2ccccc2)C(C)c2ccccc2)cc1 |
CHEMBL4285966 | COC1CCCc2nc(Nc3ccc(NC(C)=O)cc3)sc21 |
CHEMBL4285967 | CCCNC(=O)O[C@@H](C#N)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(C)on1 |
CHEMBL4285968 | C=C(CCCC(C)(C)OC)[C@H]1CC[C@]2(C)[C@@H]1[C@H](OC(=O)CBr)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)CBr)C(C)(C)[C@@H]3CC[C@]12C |
CHEMBL4285969 | Cn1nc(-c2ccc3c(c2)CCN3C(=O)CCc2cccc(C(F)(F)F)c2)c2c(N)ncnc21 |
CHEMBL4285970 | CSC[C@H](NC(C)=O)C(=O)NC1CCCCC1 |
CHEMBL4286039 | N#CC1(c2cc(Nc3nc(NC4CCC(F)(F)CC4)nc(-n4ccc(C(F)(F)F)n4)n3)ccn2)CC1 |
CHEMBL4286040 | CCS(=O)(=O)Nc1cc(C(C)C)c2sc(NC(=O)C3CC3)c(C(N)=O)c2c1 |
CHEMBL4286041 | O=C1c2ccccc2C(=O)c2sc(-c3ccc([N+](=O)[O-])cc3)nc21 |
CHEMBL4286042 | O/N=C1C(=N\O)\C2CC3CC(CC\1C3)C2 |
CHEMBL4286043 | Oc1ccccc1/C=N/NC(=S)N1CCOCC1 |
CHEMBL4286044 | CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCc5cn(-c6cccc(I)c6)nn5)CC[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O |
CHEMBL4286123 | CCS(=O)(=O)Nc1cccc(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)c1 |
CHEMBL4286124 | CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)nc1)C(C)C |
CHEMBL4286125 | Cc1noc(C)c1-c1ccc2nc(N3CCN(CCN(C)C)CC3)nc(N3CCCCC3c3ccccc3)c2c1 |
CHEMBL4286126 | O=C(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1ccc(Sc2ccc(O)cc2)cc1 |
CHEMBL4286127 | 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#N)CC[C@H]1C |
CHEMBL4286128 | CCOC(=O)c1cnc(N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C |
CHEMBL4286129 | C=CCc1c(O)ccc(C(C)=O)c1O |
CHEMBL4286130 | CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccncc4)c[nH]c3=O)cc2)CC1 |
CHEMBL4286212 | COc1ccccc1-n1cc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)nn1 |
CHEMBL4286213 | CCCCCc1cc(O)c2c(c1)OC(C)(C)C1=C2C(O)C(C)(OC)CC1 |
CHEMBL4286214 | NC(=O)c1c(F)ccc(OCc2cc(-c3ccc(Br)cc3)no2)c1F |
CHEMBL4286215 | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@H]3[C@@H](C2)OC(=O)N3c2ccccc2)cc1 |
CHEMBL4286216 | CC(=O)O[C@@H](C#N)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(C)on1 |
CHEMBL4286217 | CCN(Cc1ccc(C(=O)NO)cc1)C(=O)c1cc2c([nH]c3ccccc32)c(-c2ccccc2OC)n1 |
CHEMBL4286305 | CCCC/C(=N\O)c1cc(-c2ccc(OC)c(F)c2)ccc1O |
CHEMBL4286306 | Cc1cccc(C(=O)/C=C/c2ccc(C(=O)Nc3nnc(-c4ccc(O)c(O)c4)s3)cc2)c1 |
CHEMBL4286307 | O=C(NCCN1CCNCC1)Nc1nccnc1OCc1ccccc1Cl |
CHEMBL4286308 | CCOP(=O)(OCC)C(Nc1ccc([N+](=O)[O-])cc1)c1cc2cc(OC)ccc2[nH]c1=O |
CHEMBL4286309 | CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@](C)(CC)NC(C)=O)[C@H](C)CC)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)CC(C)C |
CHEMBL4286398 | COc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(CC4CCCCC4)CC3)c2cc1OC |
CHEMBL4286399 | COc1cc(C)c(Cc2cc3c(s2)CCN(C#N)C3)cc1[C@@H]1O[C@H](CO)[C@@H](F)[C@H](O)[C@H]1O |
CHEMBL4286400 | COc1ccc(CCNC(=O)NC(=O)c2ccc(Cl)cc2)cc1 |
CHEMBL4286401 | O=S(=O)(c1ccc(COc2ccc(S(=O)(=O)C(F)(F)F)cc2)cc1)C(F)(F)F |
CHEMBL4286402 | O=[N+]([O-])c1ccc(-c2cc3c(Nc4ccc(Oc5cccc(C(F)(F)F)c5)c(Cl)c4)ncnc3s2)cc1 |
CHEMBL4286485 | O=c1c(-c2ccc(F)cc2)coc2c(O)c(O)ccc12 |
CHEMBL4286486 | COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OCc3cn(-c4ccc(F)cc4)nn3)c(OC)c2)cc1OC |
CHEMBL4286487 | N#Cc1nccc2c(Nc3ccc(F)c(Cl)c3)c(NC(=O)OCc3ccccc3)oc12 |
CHEMBL4286488 | CCCCCC(=O)Nc1cccc(S(=O)(=O)Oc2ccccc2C(C)C)c1 |
CHEMBL4286489 | NS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccccc2)c1 |
CHEMBL4286490 | COc1cccc(-c2nc3ccc(-c4ccccc4F)cn3c2CN2CCN(C(=O)C3CCC3)CC2)c1 |
CHEMBL4286491 | CCCCSC1=C(SCCCC)C(=O)N([C@H]2C(=O)N[C@@H]3Cc4ccc(c(Cl)c4)Oc4cc5cc(c4O)Oc4ccc(cc4Cl)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]4NC(=O)[C@H](NC(O)[C@@H]5NC(=O)[C@@H](NC3=O)c3cc(O)cc(c3)Oc3cc2ccc3O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@H](C(=O)O)NC4=O)C1=O |
CHEMBL4286577 | CCCN(C=C1C(=O)CC(C)(C)CC1=O)CCC |
CHEMBL4286578 | COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=N)=O)c2)n1 |
CHEMBL4286579 | Fc1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCOCC2)cc1 |
CHEMBL4286580 | Cc1ccc(C(=O)c2cnc(N)n2-c2cccc(Cl)c2)cc1 |
CHEMBL4286658 | C=CC(C)(C)c1c(OC)cc(O)c2c1OC13C(=CC4CC1C(C)(C)OC3(CC=C(C)C)C4=O)C2=O |
CHEMBL4286661 | O=C(c1ccccc1)c1sc(N2CCCCC2)nc1-c1ccccc1 |
CHEMBL4286662 | C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2ccnc(C(F)(F)F)c2)n1)C1CC1 |
CHEMBL4286663 | C=C1CC[C@@H]2[C@](C)(C(=O)OC)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O |
CHEMBL4286742 | CC(=O)Nc1ccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc1 |
CHEMBL4286743 | CCOC(=O)c1c(C)nn(-c2ccccc2)c1-c1ccc(N(C)C)cc1 |
CHEMBL4286744 | N[C@@H](CC1C(=O)Nc2ccccc21)C(=O)OCc1ccccc1 |
CHEMBL4286745 | O=C(NCc1ccc(CSc2nc3ccccc3s2)cc1)c1cccnc1 |
CHEMBL4286824 | Cc1cc(=O)c(O)c(C(O)c2ccc(-n3ccnc3)cc2)o1 |
CHEMBL4286825 | O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)NC3CC3)ccc21 |
CHEMBL4286826 | COc1cccc(C(=O)N2CCN(/N=C/c3ccc(-c4ccc(N5C[C@H](CNC(C)=O)OC5=O)cc4F)cc3)CC2)c1 |
CHEMBL4286827 | CCCCOc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC |
CHEMBL4286828 | c1ccc(-c2cccc(N3CCN(CCc4coc5ccccc45)CC3)c2)cc1 |
CHEMBL4286829 | CN(C)CCCNC1=C(Cl)C(=O)c2ccccc2C1=O |
CHEMBL4286898 | CCc1nnc(NC(=O)CCSCCC(=O)Nc2nnc(CC)s2)s1 |
CHEMBL4286899 | CC(NC(=O)c1nc(Cc2ccccc2C(F)(F)F)n(C)c(=O)c1O)c1ccccc1 |
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