chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL18693 | CCN(C(=O)N1C[C@H](N)[C@H](C(=O)O)C1)C(C)C |
CHEMBL18777 | Cc1ccccc1-c1n[nH]c(-c2ccc(Cl)cc2)n1 |
CHEMBL18778 | COc1cc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1 |
CHEMBL18528 | CCOC(=O)/C(C#N)=C/c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1 |
CHEMBL18529 | c1ccc(-c2nc3c4ccccc4ccn3n2)cc1 |
CHEMBL18530 | COc1cc2c(cc1OC)[C@]1(c3cc(OC)c(OC)c(OC)c3)OC[C@H](C2)[C@@H]1CO |
CHEMBL18272 | c1ccc2c(c1)SCc1cn[nH]c1-2 |
CHEMBL18273 | c1ccc2nc(COCc3ccc(OCCCc4nnn[nH]4)cc3)ccc2c1 |
CHEMBL18550 | O=C(O)c1ccc2c(O)c(O)ccc2c1 |
CHEMBL18551 | CS(=O)(=O)c1nc(-c2ccc(F)cc2)c(-c2ccc(C(F)(F)F)cc2)[nH]1 |
CHEMBL18552 | CCCCc1ccccc1-c1n[nH]c(-c2cccc(OC)c2)n1 |
CHEMBL4434960 | CCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nccc(N)c12 |
CHEMBL4434961 | COc1cc(OC)c(C(=O)OCc2c(OC(C)C)ccc3c(C)cc(=O)oc23)cc1OC |
CHEMBL4434962 | COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC(F)F)c4)[C@@H](CN4C5CCCC4CCC5)C3)cc2c1 |
CHEMBL4434963 | CSCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)CNC(C)=O)C(C)C)C(=O)N[C@H](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](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O... |
CHEMBL4434964 | COc1cc(C(=O)c2cn(-c3ccc(F)cc3)cc2-c2ccccc2[N+](=O)[O-])cc(OC)c1OC |
CHEMBL18553 | [O-][S+](CCC(F)(F)F)c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 |
CHEMBL18554 | N[C@@H](Cc1ccccc1)C(=O)N[C@H]1C[C@@H]1c1c[nH]cn1 |
CHEMBL18294 | CCCCCCC(C#N)O[Si](C)(C)C |
CHEMBL18755 | CC1CN1CC(O)CC1CC1COC(CO)CO |
CHEMBL18757 | CO[C@H]1[C@@H](OC(=O)CCCCCl)C(O)[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@@H]1C |
CHEMBL4434677 | CCCCCC[C@H](C)/C=C(\C)C(=O)O[C@@]1(C)C(=O)c2c(cc(O)c3c2C[C@H](O)C[C@]3(C)O)[C@](C)(O)C1=O |
CHEMBL18758 | CCCCN(CCCC)CC(O)c1cc(/C=C/c2ccc(C(F)(F)F)cc2)cc(/C=C/c2ccc(C(F)(F)F)cc2)c1 |
CHEMBL18759 | Cc1nc(N)ncc1CNC(=O)Cn1c(C)cnc(NCCc2ccc3c(c2)CCO3)c1=O |
CHEMBL18760 | COc1cc(NC(C)CCCN)c2nccc(C)c2c1OCC1CCCCC1 |
CHEMBL18848 | COC(=O)c1sc(C(C)C)cc1NC(=O)Nc1ccc(C)cc1 |
CHEMBL18779 | O=C1c2[nH]cnc2N(CCc2ccc(Cl)cc2)C2=NCCN12 |
CHEMBL18780 | CCC(Cl)CC |
CHEMBL18782 | Cn1cnc2c(N(C(N)=O)c3c(F)cccc3F)nc(-c3ccc(F)cc3F)nc21 |
CHEMBL18867 | CC(C)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)C(C)(O)OC2=O)cc1 |
CHEMBL18868 | CC#CCOc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NO)cc1 |
CHEMBL18869 | COc1cccc(-c2nc(O)c3cc(OC)ccc3n2)c1 |
CHEMBL18275 | COc1cc(NC(C)CCCN)c2nccc(C)c2c1OCCCCCCOCc1ccccc1 |
CHEMBL18276 | COC(=O)c1ccc2c(O)c(O)ccc2c1 |
CHEMBL18277 | CCC(=O)Oc1cc(OC(=O)CC)c2c(=O)c(OC(=O)CC)c(-c3ccc(OC(=O)CC)c(OC(=O)CC)c3)oc2c1 |
CHEMBL18278 | CCC(C)C(C)C=O |
CHEMBL18279 | COc1ccc(-c2nc([S+](C)[O-])[nH]c2-c2ccc(OC)cc2)cc1 |
CHEMBL18360 | CC(C)CC=O |
CHEMBL18361 | CCCc1ccc(S(=O)(=O)N[C@@H](CNC(=O)CC2CC(c3ccc(C(=N)N)cc3)=NO2)C(=O)O)cc1.O=C(O)C(F)(F)F |
CHEMBL4434699 | COc1ccc(NC(=O)C2CCN(c3nccc(C)c3C)CC2)cc1Cl |
CHEMBL4434700 | Cc1c(-c2ccccc2)cccc1-c1cc2ccc(CNCCO)cn2n1 |
CHEMBL4434701 | COc1cc(/C=C/C(=O)OCCN(C)CCCCCCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC |
CHEMBL18362 | CCOC(=O)CCN(C(C)=O)C(C)=O |
CHEMBL18363 | CCCCC(C)Oc1c(OC)cc(NC(C)CCCN)c2ncc(C)cc12 |
CHEMBL18295 | O=C(O)C(=O)CC(=O)c1ccc(-c2ccc(SCC3(O)COc4ccccc4OC3)cc2)cc1 |
CHEMBL18297 | CCCNC(=O)Nc1cccc2c1CN(C)CC2c1ccccc1 |
CHEMBL18298 | CS(=O)(=O)c1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)[nH]1 |
CHEMBL18299 | COc1cc(NC(C)CCCN)c2ncccc2c1OCC(F)(F)F |
CHEMBL18850 | O=C1CCCCC1 |
CHEMBL18851 | [2H]C([2H])(CC(=O)O)C(=O)CN |
CHEMBL18852 | COC(=O)c1c(NC(=O)Nc2ccc(C)cc2)cc(C(C)(C)C)n1C |
CHEMBL18853 | CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)NC |
CHEMBL18854 | CCCCCCS(=O)(=O)c1ccc(Cl)cc1C1NC(=O)NC1=O |
CHEMBL4434733 | CCC1c2ccc(C)n2CCN1C(=O)Nc1cc(OC)ccc1OC |
CHEMBL4434734 | CC(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)... |
CHEMBL4434735 | O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2cccc3cccnc23)CC1 |
CHEMBL4434736 | COC[C@@H]1NC(=O)c2nccn2CCCCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O |
CHEMBL18576 | CCCCCC(O)CN |
CHEMBL18870 | Nc1ccc2ccc3cccnc3c2n1 |
CHEMBL18871 | CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(=O)O)C(=O)COC(=O)c1c(Cl)cccc1Cl |
CHEMBL18872 | Cc1[nH]c2ccccc2c1C[C@@H](NC(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)C(C)(C)N)C(N)=O |
CHEMBL18600 | COc1cc(OCc2cccc(OCc3ccc4ccccc4n3)c2)cc(-c2nn[nH]n2)c1 |
CHEMBL18601 | C[S+]([O-])c1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)[nH]1 |
CHEMBL18602 | CCCCC=O |
CHEMBL18603 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCCS(=O)(=O)C1 |
CHEMBL18364 | c1ccc(-c2cccc(COc3ccc(OCCCc4nnn[nH]4)cc3)n2)cc1 |
CHEMBL4434764 | C#CCN(C)Cc1cc(Br)cs1 |
CHEMBL18365 | COc1ccc(-c2nc(S(=O)(=O)C(F)(F)C(F)I)[nH]c2-c2ccc(OC)cc2)cc1 |
CHEMBL18447 | Fc1ccc(-c2nc(SC(F)(F)F)[nH]c2-c2ccc(F)cc2)cc1 |
CHEMBL18448 | CCOC(=O)Cc1nc(-c2ccc(Cl)cc2)oc1-c1ccc(S(=O)(=O)O)o1 |
CHEMBL600 | CC(=O)N[C@@H](CS)C(=O)O |
CHEMBL18382 | Cc1cc(F)ccc1-c1nc(N(C(N)=O)c2ccc(F)cc2)c2ncn(C)c2n1 |
CHEMBL18383 | FC(Br)C(F)(F)Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 |
CHEMBL18384 | CCCCCCCC(O)CN |
CHEMBL18385 | CCN(CC)CCCNCCCCNCCCN(CC)CC |
CHEMBL18386 | COc1cc2c(cc1OC)[C@]1(c3cc(OC)c(OC)c(OC)c3)OC[C@H](C2)[C@@H]1C |
CHEMBL18577 | COc1ccc(-c2nc(CNC(=O)N3CCOCC3)sc2-c2ccc(OC)cc2)cc1 |
CHEMBL18578 | CC(C)OC(=O)[C@@H]1CN(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)O[C@H]1c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F |
CHEMBL18579 | O=C(O)c1ccccc1Cn1nnc(-c2ccc(CSc3ccc4ccccc4n3)cc2)n1 |
CHEMBL18580 | CN1Cc2c(N)cccc2C(c2ccc(Cl)cc2)C1 |
CHEMBL18582 | CCCCCCCCCCOc1c(OC)cc(NC(C)CCCN)c2nccc(C)c12 |
CHEMBL18604 | O=c1[nH]c(=O)n(COC(CO)CO)cc1Cc1cccc(Oc2cccc(Cl)c2)c1 |
CHEMBL18605 | CN(c1ccccc1)c1cc(NCc2ccco2)c(S(=O)(=O)O)cc1S(N)(=O)=O.N |
CHEMBL18606 | CCCCc1nn(-c2c(Cl)cccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1 |
CHEMBL18607 | O=C1CCCCCC1 |
CHEMBL18694 | CCCc1cc(Cl)c2oc(Cc3ccc(Cl)cc3)c(C)c2c1O |
CHEMBL18695 | CCCCOc1c(OC)cc(NC(C)CCCN)c2nccc(C)c12 |
CHEMBL18449 | COc1ccc(-c2nc(C(=O)N(C)C)sc2-c2ccc(OC)cc2)cc1 |
CHEMBL18450 | c1ccc(OCc2ccc3ccccc3n2)c(OCCCc2nnn[nH]2)c1 |
CHEMBL18451 | COc1cccc(-c2n[nH]c(-c3ccc(C)cc3C)n2)c1 |
CHEMBL18531 | CC1(C)CN2C(=O)c3[nH]cnc3N(Cc3ccc(Cl)cc3)C2=N1 |
CHEMBL18532 | CC(=O)c1cc(OCc2cccc(F)c2)ccc1OCCCC#N |
CHEMBL18533 | N=C(N)c1ccc(C2=NOC(CC(=O)NC[C@H](NS(=O)(=O)c3cccc4cccnc34)C(=O)O)C2)cc1.O=C(O)C(F)(F)F |
CHEMBL19068 | Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1O |
CHEMBL18470 | CC1(C)OC(/C=C/c2ccc(Cl)cc2Cl)=CC1=O |
CHEMBL18471 | O=C(O)CCCOc1cccc(OCc2ccc3ccccc3n2)c1 |
CHEMBL18472 | COc1cc2c(cc1OC)C1(c3cc(OC)c(OC)c(OC)c3)OCC13C1COC2C13 |
CHEMBL18473 | CN1CCC(NC(=O)c2cccc3[nH]cnc23)CC1 |
CHEMBL18672 | O=C(O)C(=O)CC(=O)c1ccc(Cc2ccc(Cl)c(Cl)c2)cc1 |
CHEMBL18673 | CCc1ccccc1-c1n[nH]c(-c2cccc(C)c2C)n1 |
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