chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4293129 | CCCSc1nc(N2CCSCC2)c2nc(Nc3ccccc3Cl)sc2n1 |
CHEMBL4293130 | O=c1cc(-c2ccccc2)oc2cc(OCCN(Cc3ccccc3)Cc3cn(CCOCCOc4ccc(-c5cc(=O)c6cc(F)ccc6o5)cc4)nn3)ccc12 |
CHEMBL4293212 | C=CCOc1c(OC)cc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1-c1cc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OCC=C |
CHEMBL4293213 | COCCN[C@H]1CC[C@H](Nc2cc(-c3csc(NCC4CCOCC4)n3)c(Cl)cn2)CC1 |
CHEMBL4293214 | O=[N+]([O-])c1cc([N+](=O)[O-])c(-c2ccccc2COc2cccc(C(F)(F)F)c2)cc1F |
CHEMBL4293215 | C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)CCCCCCC)C(=C)[C@@H]3C[C@H]12 |
CHEMBL4293295 | CCc1ccc([C@H](O)COc2ccc(CC3SC(=O)NC3=O)cc2)nc1 |
CHEMBL4293296 | Cc1cc(=O)n2c(n1)N=C(N)NC2c1ccco1 |
CHEMBL4293297 | CCOc1ncccc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21 |
CHEMBL4293298 | COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)nc(C)c1F |
CHEMBL4293299 | CCOC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccccc3)nc1-2 |
CHEMBL4293300 | COc1ccc(/C=C/CN(C)Cc2ccc3c(c2)OCCO3)c(F)c1.Cl |
CHEMBL4293378 | S=C(N/N=C/c1ccc2ccccc2c1)N1CCOCC1 |
CHEMBL4293379 | Cc1cccc(C)c1N1CCN(CCOc2ccc3ccccc3c2)CC1 |
CHEMBL4293380 | O=C1CC(c2ccccc2O)Oc2ccc(I)cc21 |
CHEMBL4293381 | CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C(=O)Nc4ccc(C)c(C)c4)CC[C@]23C)C1(C)C |
CHEMBL4293382 | C#Cc1cccc2c(OC(=O)[C@H]3[C@@H](c4ccccc4)[C@H](C(=O)O)[C@@H]3c3ccccc3)cccc12 |
CHEMBL4293465 | CC1(C)CCC(c2ccc3oc4nc(N)c(C(=O)O)cc4c(=O)c3c2)CC1 |
CHEMBL4293466 | CCCCCCCC(=O)NCCCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O |
CHEMBL4293467 | CSc1ncc2c(n1)Nc1n[nH]c(C)c1N=C2c1ccccc1C(F)(F)F |
CHEMBL4293468 | COC(=O)C1=C(N)Oc2ccc(Br)cc2C1CC(=O)c1ccc(Br)cc1 |
CHEMBL4293469 | COc1ccc(Nc2nc(CC(C)O)ns2)cc1 |
CHEMBL4293470 | C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](Oc3ccc(-c4cc(-c5ccccc5)[nH]n4)cc3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 |
CHEMBL4288416 | [Br-].c1ccc2c[n+](CCC34CC5CC(CC(C5)C3)C4)ccc2c1 |
CHEMBL4288417 | CCOc1cc(CN2CCC(c3ncc(-c4ccc(F)cc4)[nH]3)CC2)cc(OCC)c1-c1ccc(F)cc1 |
CHEMBL4288418 | CN(C)CCNC(=O)Cc1ccc(NC(=O)c2nc(C#N)c[nH]2)c(C2=CCC(C)(C)CC2)c1.O=C(O)C(F)(F)F |
CHEMBL4288419 | O=C1CCc2cc(CCCCN3CCN(c4nsc5ccccc45)CC3)cc3c2N1CCC3 |
CHEMBL4288420 | c1cc2c(c(OCCCN3CCCC3)c1)-c1ccc(cc1OCCCN1CCCC1)CCc1ccc(OCCCN3CCCC3)c(c1)Oc1ccc(cc1)CC2 |
CHEMBL4288421 | Cl.O=C(NCc1cccc2ccccc12)c1nc2c(OC3CCNCC3)cccc2o1 |
CHEMBL4288499 | COc1ccc2c(c1)OC(COc1ccc(CCC(=O)O)c(F)c1)CC2 |
CHEMBL4288500 | CCCc1nn(-c2ccccn2)c2c1C(c1cc(OC)c(O)c([N+](=O)[O-])c1)C(C#N)=C(N)O2 |
CHEMBL4288501 | CCOC(=O)C1=C(N)Oc2c(c(C)nn2C(=O)c2ccncc2)C1c1c(-c2ccc(C)cc2)[nH]c2ccccc12 |
CHEMBL4288502 | Cc1cccc(OCCOCCN[C@H]2CCCC[C@@H]2O)c1C |
CHEMBL4288503 | O=C1Nc2ccccc2/C1=C\C(=O)c1cc(F)cc(F)c1 |
CHEMBL4288504 | C=C1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](NC(=O)/C(=C/C)NC(=O)[C@@H](N)[C@@H](C)CC)CSC[C@@H](C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc3cn(CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)... |
CHEMBL4288593 | CCCC1(O)CC(=O)c2c(Cc3cc(=O)cc(O)o3)cccc2O1 |
CHEMBL4288594 | O=C(N/N=C/c1cccc(Oc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)c1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 |
CHEMBL4288595 | CC1=C(C(=O)OC23CC4CC(CC(C4)C2)C3)C(c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1 |
CHEMBL4288596 | COc1ccc(-c2cc(C(C)=O)ccc2OCc2cnccn2)cc1 |
CHEMBL4288597 | CCC/N=C1\S/C(=C\c2ccc(CC(=O)OC)cc2)C(=O)N1c1ccccc1O |
CHEMBL4288680 | CCCCCCCCCCCCCCCCCC1=C(C(=O)OC)C(c2cccc(O)c2)NC(=O)N1 |
CHEMBL4288681 | CC(C)(C)C(=O)Nc1ncnc2c1cnn2CCCCN1CCC(C(C)(C)C)CC1 |
CHEMBL4288682 | O=S(=O)(c1ccc2c(c1)OCO2)N1CC[C@H](c2ccccc2)C1 |
CHEMBL4288683 | O=C(COc1ccc(F)cc1F)Nc1nc(-c2ccc(Cl)cc2)cs1 |
CHEMBL4288765 | CCN1CCN(CC(C)(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S1(=O)=O |
CHEMBL4288766 | O=C1CCc2cc(C(O)CCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CCC3 |
CHEMBL4288767 | CCCCCCCCCCCC[N+]1(CCCC)CCN(CC(=O)O[C@H]2CCC[C@H](CC)OC(=O)C[C@@H]3C(=C[C@@H]4[C@H]3C=C[C@@H]3C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]43)C(=O)[C@@H]2C)CC1.[I-] |
CHEMBL4288768 | 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](O)[C@@](C)(COC(=O)COCCOCCNC(=O)c6cc7ccc(N(CC)CC)cc7oc6=O)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL4288769 | CC[C@]1(O)C[C@@]2(O)c3c(c(C)cc(=O)n3C)C(=O)c3c(C)cc(=O)n1c32 |
CHEMBL4288770 | O=C(O)CC1COc2cc(OCCOc3ccccc3)ccc21 |
CHEMBL4288854 | CS(=O)(=O)N(Cc1cccc(Cl)c1)CC(O)Cn1c2ccccc2c2ccccc21 |
CHEMBL4288855 | O=C(NOCCN1CCOCC1)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1 |
CHEMBL4288856 | COc1ncccc1-c1ncnc2c1cnn2CCN1CCCCC1 |
CHEMBL4288857 | COc1ccc2c(c1O)COCC2c1cc(OC)c(OC)c(OC)c1 |
CHEMBL4288858 | CCC(C)N(CC(=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)CN(C(=O)CN(Cc1ccc(OC)cc1)C(=O)CN(C(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CNC(C)c1ccccc1)C(C)c1ccccc1)C(C)CC)C(N)=O)C(=O)CN(Cc1ccc(OC)cc1)C(=O)CN(C(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CNC(C)c1ccccc1)C(C)c1ccccc1 |
CHEMBL4288859 | O=C1c2ccccc2C(=O)c2[nH]c(-c3c[nH]cn3)nc21 |
CHEMBL4283454 | COc1ccc([C@H](C)NC(=O)N(C)C2CCN(C3CCc4cc(O)ccc43)CC2)c(Cl)c1Cl |
CHEMBL4283455 | CC(C)(C)c1ccc(C(=O)Nc2cncc(-c3cc(-c4cccnc4)cs3)c2)cc1 |
CHEMBL4283456 | N#CCCN(Cc1ccc[nH]1)S(=O)(=O)c1ccc(Br)cc1 |
CHEMBL4283457 | CN(C)C(=O)CNCc1c(-c2ccc(Cl)cc2)nc2ccc(-c3ccccc3)cn12 |
CHEMBL4283540 | O=[N+]([O-])c1ccc(-c2cc(CNS(=O)(=O)c3ccc(Cl)cc3)on2)cc1 |
CHEMBL4283541 | CC(c1ccccc1C(F)(F)F)c1nc(C(=O)NCc2ccccc2)c(O)c(=O)n1C |
CHEMBL4283542 | CCCCSc1nc2c(s1)-c1ccc([C@H]3CC[C@](N)(CO)C3)cc1CC2 |
CHEMBL4283543 | COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OCc3cn(Cc4ccccc4Cl)nn3)c(OC)c2)cc1OC |
CHEMBL4283544 | CCOc1cc(/C=C2\NC(=O)NC2=O)c(Cl)cc1OC |
CHEMBL4283627 | COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CCC(=O)O)cc1 |
CHEMBL4283628 | COc1ccc(C(=O)NNC(=O)c2ccc(-c3ccccc3SC)s2)cc1 |
CHEMBL4283629 | CC(C)CC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C |
CHEMBL4283630 | c1coc(-c2nc3ccc(-c4cc5ccccc5s4)cc3nc2-c2ccco2)c1 |
CHEMBL4283631 | Oc1ccc(Oc2cccc(Cl)c2)cc1 |
CHEMBL4283632 | CCCCN(CCCC)CCCOc1c(-c2ccc(OC)c(OC)c2)oc2cc(OC)ccc2c1=O |
CHEMBL4283633 | O=C(O)[C@H]1[C@H](c2ccccc2Br)[C@H](C(=O)O[C@@H]2CCCC[C@H]2c2ccccc2)[C@H]1c1ccccc1Br |
CHEMBL4283712 | O=C(c1ccccc1)c1sc(N2CCOCC2)nc1-c1ccc(F)cc1 |
CHEMBL4283713 | C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(C)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C |
CHEMBL4283714 | Cc1cccc(NC(=S)Nc2nnc3c4c5c(sc4ncn23)CCCC5)c1 |
CHEMBL4283715 | Cc1cc(-n2ccnc2)cnc1-c1ccc(C(=O)O)cc1F |
CHEMBL4283806 | COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCCN)c(OC)c2)ccc1OCCN.Cl.Cl |
CHEMBL4283807 | Cc1cc2nccc(-c3ccccc3C#N)c2c(C)c1-c1ccc(CN2CCOCC2)cc1 |
CHEMBL4283808 | Cc1nc([C@@H]2C[C@H]2c2ccc(S(N)(=O)=O)cc2)sc1-c1ccccc1 |
CHEMBL4283809 | COc1cccc(/C=C2\NS(=O)(=O)c3ccccc3C2=O)c1 |
CHEMBL4283810 | C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O |
CHEMBL4283898 | Cc1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(CC3COC3)c2=O)on1 |
CHEMBL4283899 | S=C(Nc1ccc(Cl)cc1)Nc1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1 |
CHEMBL4283900 | C=C1C(=O)O[C@H]2[C@H]1CC/C(Cn1cc(CCCCl)nn1)=C\CC[C@@]1(C)O[C@@H]21 |
CHEMBL4283901 | Cc1[nH]c2ccccc2c1CC(N)c1ccccc1.Cl |
CHEMBL4283976 | COc1cc(/C=C2\CCC/C(=C\c3cccc(OC)c3OC)C2=O)cc(OC)c1 |
CHEMBL4283977 | O=C(O)c1ccc(N2C(=O)CC(S/C(=N/c3ccc(F)cc3)NCc3ccccc3)C2=O)cc1 |
CHEMBL4283978 | CCC(C)CC1=N[C@@H](CCCCN2C[C@@H](c3ccccc3)N(CCCCC(C)C)C2=S)CN1 |
CHEMBL4283979 | COc1cc([C@@H]2c3cc4c(cc3[C@H](NC(=O)c3cn(-c5ccc(F)cc5)nn3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC |
CHEMBL4284059 | CCn1c2ccccc2c2cc(C(=O)c3cccc4c3NCCC4)ccc21 |
CHEMBL4284060 | O=S1(=O)Cc2ccccc2CN1CC(O)Cn1c2ccccc2c2ccccc21 |
CHEMBL4284061 | O=c1cc(-c2ccccc2)oc2cc(OCCOCCn3cc(CN4CCN(Cc5cn(CCOCCOc6ccc7oc(-c8ccccc8)cc(=O)c7c6)nn5)CC4)nn3)ccc12 |
CHEMBL4284062 | O=c1cc(-c2cccc(CCl)c2)oc2ccc3ccccc3c12 |
CHEMBL4284063 | COc1cccc(C(=O)/C=C/c2ccc(C(=O)Nc3nnc(-c4ccc(O)c(O)c4)s3)cc2)c1 |
CHEMBL4284142 | CN1CCN(c2ccc(-c3c(-c4cc(F)cc(F)c4)cnc4[nH]ccc34)cc2)CC1 |
CHEMBL4284143 | CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)N1C(C(=O)OCCCc2ccccc2)C1C(=O)OCc1ccccc1 |
CHEMBL4284144 | CCC/N=C1\S/C(=C\c2ccc(C(=O)O)cc2)C(=O)N1c1ccccc1C |
CHEMBL4284145 | Oc1noc2c1C1CC3CC(CC2C3)C1 |
CHEMBL4284146 | O=c1ccc2c([C@@H](CO)NCCc3ccc(O)cc3)ccc(O)c2[nH]1 |
CHEMBL4284235 | Cc1ccc(NC(=O)c2coc3ccc(/C=C/C(=O)OCCN(C)C)cc3c2=O)cc1 |
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