chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4297141 | NCC1Cc2ccc(F)cc2C(c2ccccc2)O1 |
CHEMBL4297144 | CCN1C[C@@H]2CN(C)C[C@H](C1)C2OC(=O)c1ccc(Cl)cc1 |
CHEMBL4297146 | C[N+]12CCCCC1CCC(=C(c1cccs1)c1cccs1)C2.[Br-] |
CHEMBL4297219 | C[C@H]1CN(C(=O)c2ccc(NC(=O)c3cc(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c(N)nn3)cc2)C[C@@H](C)N1.Cl.Cl |
CHEMBL4297220 | Cl.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cc[nH]n2)c1 |
CHEMBL4297221 | CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2.CS(=O)(=O)O.CS(=O)(=O)O |
CHEMBL4297222 | CS(=O)(=O)O.Cc1cc(C(=O)Nc2nc3cccc(Cl)c3n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)ccn1.O.O.O |
CHEMBL4297223 | O.O.O.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1.O=S(=O)(O)O |
CHEMBL4297224 | CN(C)CC1CCOC1(c1ccccc1)c1ccccc1 |
CHEMBL4297286 | C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc([C@@](C)(O)C(F)(F)F)c1 |
CHEMBL4297292 | C[N+](C)(Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C1CCOCC1.[Cl-] |
CHEMBL4297455 | O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2nccnc12 |
CHEMBL4297456 | CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(N)=O |
CHEMBL4297460 | CCOc1cc([C@@H](CS(C)(=O)=O)N2Cc3cccc(NC(=O)C4CC4)c3C2=O)ccc1OC |
CHEMBL4297461 | COc1cccc2[nH]c3c4c(c5c(c3c12)C(=O)N(CN1CCN(C)CC1)C5=O)CCC4 |
CHEMBL4297463 | COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(F)(F)F)CC2)c2ccccc12 |
CHEMBL4297464 | CS(=O)(=O)c1ccccc1S(=O)(=O)NO |
CHEMBL4293918 | COC(=O)/C(C#N)=C1\SCC(=O)N1c1ccc(OC)cc1 |
CHEMBL4293919 | CC[C@H]1OC(=O)[C@H](C)[C@@H](OCCCNC(=O)COC)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
CHEMBL4293920 | C1CN[C@@H]2C3CC4CC(CC(C4)[C@@H]2N1)C3.Cl.Cl |
CHEMBL4293921 | CN(CCc1ccc(S(=O)(=O)N(C)C)cc1)C(=O)NCCCc1ccccc1 |
CHEMBL4293922 | COc1ccc(CCC(O)/C=C\CCc2ccc(O)cc2)cc1Br |
CHEMBL4293991 | O=S(=O)(NCc1cc(-c2ccccc2)no1)c1ccc(F)cc1 |
CHEMBL4293992 | Nc1oc2c(-c3ccccc3)nccc2c1Nc1ccc(F)c(Cl)c1 |
CHEMBL4293993 | CC(=O)N1CCN([C@H]2CC[C@H](Nc3ncnn4ccc([C@@H](C)CC(N)=O)c34)CC2)CC1 |
CHEMBL4293994 | CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N[C@@H](CCCCN)C(=O)O)c1cccc2ccccc12 |
CHEMBL4293995 | COc1ccc(C(=O)N/N=C2/C(=O)N(CC=C(C)C)c3ccccc32)cc1OC |
CHEMBL4293997 | CCCN1CCN(C(=O)O[C@H]2CC[C@]3(C)[C@H]4CC[C@@]5(C)[C@@H](C[C@@H]6O[C@]7(CC[C@H](C)CO7)[C@@H](C)[C@@H]65)[C@@H]4CC[C@@H]3C2)CC1 |
CHEMBL4294074 | O=c1cc(Sc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)[nH]c(=O)n1O |
CHEMBL4294075 | CCC(O)COc1cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2c1C |
CHEMBL4294076 | Cc1ccc(Nc2nc3c(s2)C(OC(=O)n2ccnc2)CCC3)cc1 |
CHEMBL4294077 | Fc1ccc2[nH]cc(CCN3CCN(c4ccccc4-c4ccccc4F)CC3)c2c1 |
CHEMBL4294078 | Cc1c(CN2CCOCC2)cc(-c2ccc(C(C)C)cc2)n1C1CCN(C(=O)OC(C)(C)C)CC1 |
CHEMBL4294160 | CCC(C)CC1=N[C@@H](CCCCN2C[C@@H](CC(C)C)N(CCCC3CCCCC3)C2=S)CN1 |
CHEMBL4294161 | CSc1ncc2c(n1)Nc1n[nH]c(C)c1N=C2c1ccccc1 |
CHEMBL4294162 | CC(C)(C)OC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1 |
CHEMBL4294163 | CC(C)(C)OC(=O)N[C@@H](Cn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)nn1)C(=O)O |
CHEMBL4294164 | C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C |
CHEMBL4294165 | C=C1C(=O)O[C@H]2[C@H]1CC/C(Cn1cc(-c3ccc([N+](=O)[O-])cc3)nn1)=C\CC[C@@]1(C)O[C@@H]21 |
CHEMBL4294166 | COc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2F)c2ccccc12 |
CHEMBL4294256 | Cc1ccc(CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1 |
CHEMBL4294257 | Cc1ccc(NC(=S)N/N=C/c2ccc3ccccc3c2)cc1 |
CHEMBL4294258 | CN(C/C=C/c1ccccc1[N+](=O)[O-])Cc1ccc2c(c1)OCCO2.Cl |
CHEMBL4294259 | CCC1Cc2cc(OCCN3CCOCC3)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21 |
CHEMBL4294342 | O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1cnc(Cl)cn1 |
CHEMBL4294343 | COc1cc(C(=O)c2c[nH]c3cc(-c4ccco4)ccc23)cc(OC)c1OC |
CHEMBL4294344 | Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2[nH]nnc2c1)C(C)C |
CHEMBL4294345 | CCCC1OCc2c(/C=C/C(C)=O)cnc(C)c2O1 |
CHEMBL4294346 | Cc1nc[nH]c1-c1nccn1CCCc1ccccc1 |
CHEMBL4294347 | N#CCC(=O)N1CCCC(COc2ncnc3[nH]ccc23)C1 |
CHEMBL4294432 | Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1-c1ccc(F)c(OCC(F)(F)F)c1 |
CHEMBL4294433 | COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1C(C(C)(C)C)C2 |
CHEMBL4294434 | 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)(C)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)C(C)C |
CHEMBL4294435 | COc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3 |
CHEMBL4294436 | Fc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1F |
CHEMBL4294437 | CC(C)(C)OC(=O)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccccc5C(=O)O)cc4)ccc3O2)CC1 |
CHEMBL4294438 | CCCCCCCCCCCCCNCC(=O)N(CCCCO)CC(=O)N(CC(N)=O)Cc1cccs1 |
CHEMBL4294439 | Cc1cc(-n2ccnc2)ccc1-c1ccc(-c2nnn[nH]2)cc1Cl |
CHEMBL4294528 | CC(C)=CCC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O |
CHEMBL4294529 | O=P(O)(O)CO[C@H]1CNC[C@H]1n1cnc2c(O)ncnc21 |
CHEMBL4294530 | Cn1nncc1C(CC(=O)O)c1ccc(OCC2COc3ccc(Cl)cc3O2)cc1 |
CHEMBL4294531 | Cn1nnc2c(OCc3ccccc3)nc(N)nc21 |
CHEMBL4294614 | Oc1cc(-c2cn[nH]c2)ccc1-c1ccc(N2CCC3(CCCNC3)C2)nn1 |
CHEMBL4294615 | CC(C)(O)CNc1nc(Nc2cccc(Cl)c2)nc(-c2cccc(C(F)(F)F)n2)n1 |
CHEMBL4294616 | COc1ccc(C(c2nnnn2C2CCCCC2)N2CCc3c([nH]c4ccccc34)C2)cc1OC |
CHEMBL4294617 | O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1 |
CHEMBL4294618 | CCCCc1nc(C)c(CC(=S)N2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 |
CHEMBL4294702 | COc1cc(O)c2c(=O)c(OC)c(-c3cc(O)c(OC)c(OC)c3)oc2c1 |
CHEMBL4294703 | Cc1ccc(CNC(=O)Nc2cc(S(N)(=O)=O)ccc2O)cc1 |
CHEMBL4294704 | O=C(Nc1cncc(-c2cc(-c3cccnc3)cs2)c1)c1ccccc1C(F)(F)F |
CHEMBL4294705 | C[C@H](NC(=O)[C@H]1CCCC[C@@H]1c1ccccc1)c1ccccc1 |
CHEMBL4294706 | O=c1c(OCc2ccccc2)c(-c2ccc(OCCOCCOCCn3cc(-c4ccc(-c5cn(CCOCCOCCOc6ccc(-c7oc8ccccc8c(=O)c7OCc7ccccc7)cc6)nn5)cc4)nn3)cc2)oc2ccccc12 |
CHEMBL4294707 | C=C1C[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)NCCNC(=O)Nc4ccc(C(F)(F)F)c(Cl)c4)CC[C@]23C)C(C)(C)C1=O |
CHEMBL4294783 | COc1cc2oc(C(=O)NCCCC3CCN(Cc4ccccc4)CC3)cc(=O)c2cc1OC |
CHEMBL4294784 | CCN1C(=O)C(=NNC(=O)c2ccc(S(N)(=O)=O)cc2)c2ccccc21 |
CHEMBL4294785 | O=[N+]([O-])c1ccc(C(Nc2ncccn2)P(=O)(O)O)cc1 |
CHEMBL4294786 | CCn1cc(C=O)c2cc(/C=C\c3cc(OC)c(OC)c(OC)c3)ccc21 |
CHEMBL4294787 | S=C(Nc1ccccc1)N1N=C(c2ccc(OCc3ccccc3)cc2)CC1c1ccc2c(c1)OCCO2 |
CHEMBL4294870 | COc1ccc2nc(NC(=O)CSc3nnc(CCSc4nncn4C)o3)sc2c1 |
CHEMBL4294871 | O=C(/C=C/c1ccc(F)cc1Br)Nc1cc(N2CCOCC2)ncn1 |
CHEMBL4294872 | COc1cc(Cc2cnc(N)nc2NC(=O)C(N)C(C)C)cc(OC)c1OC |
CHEMBL4294873 | O=C(Nc1ccccc1)c1cc(Br)ccc1O |
CHEMBL4294964 | COc1ccc2c(c1)[C@]1(CN3CCn4c(ccc(-n5cnc(C)c5)c4=O)C3=O)C[C@@H]1CO2 |
CHEMBL4294965 | COc1ccc(-c2oc3ccccc3c(=O)c2OCCCN2CCCC2)cc1OC |
CHEMBL4294966 | CCC12CC3CC(N)(C1)CC(CCCO[N+](=O)[O-])(C3)C2 |
CHEMBL4294967 | C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4cccc(CN(C)C)c4)n(C)nc3c2=O)CC1)c1ccccc1 |
CHEMBL4294968 | COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@@H](C(C)C)C2 |
CHEMBL4295050 | CC(C)CCc1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1 |
CHEMBL4295051 | C=C1C[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)NCCNC(=O)c4ccc(Br)cc4)CC[C@]23C)C(C)(C)C1=O |
CHEMBL4295052 | COc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)c1cc(F)cc(F)c1 |
CHEMBL4295053 | COc1ccc(C2C(C#N)=C(/N=C/OC(C)=O)Nc3[nH]nc(-c4ccccc4)c32)cc1 |
CHEMBL4295054 | CNc1ncc(C(=O)OCc2ccccc2OC)c2nc(-c3ccco3)nn12 |
CHEMBL4295137 | CN(C)[C@H]1CC[C@H](Nc2ncnc3ccoc23)CC1 |
CHEMBL4295138 | CC1CC(C(=O)Nc2nc3ccc(Cl)cc3s2)CC(C)(C)C1 |
CHEMBL4295139 | CC(Nc1cc(NC(C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1 |
CHEMBL4295140 | COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cn1ccc2cc(NC(=O)OC3CCCC3)ccc21 |
CHEMBL4295141 | CSCCC(O)c1oc(C)cc(=O)c1O |
CHEMBL4295142 | Cc1ccc(-c2onc(-c3ccccc3)c2S(=O)(=O)NC(=O)c2ccc(Cl)s2)cc1 |
CHEMBL4295218 | N#Cc1ncccc1S(=O)(=O)N1CCN(c2ccc(C(=O)NCc3ccc(F)cc3)nn2)CC1 |
CHEMBL4295219 | O=S(=O)(c1cn[nH]c1)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21 |
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