chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL10197 | SCC(Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1 |
CHEMBL10198 | Cc1cc(C)c(C(=O)OCc2cc(=O)c(OC(=O)C(C)(C)C)co2)c(C)c1 |
CHEMBL10141 | COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(Cl)ccc12 |
CHEMBL1163311 | N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@... |
CHEMBL10218 | CCCOc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)O)n2Cc1ccc2c(c1)OCO2 |
CHEMBL10220 | Clc1ccc([C@H]2OCO[C@]2(Cn2cncn2)c2ccccc2)c(Cl)c1 |
CHEMBL9927 | CCc1c(C(=O)NCCCN2CCCC2=O)cnn1-c1nc(-c2cccc(C(F)(F)F)c2)cs1 |
CHEMBL9928 | CCc1c(C(=O)NCCCn2ccnc2)cnn1-c1nc(-c2cccc(C(F)(F)F)c2)cs1 |
CHEMBL1163312 | CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O... |
CHEMBL10002 | [3H]C1CC(C(=O)O)N(C(=O)CCC(=O)C(Cc2ccccc2)NC(=O)C(CCCCN)NC(=O)C2CCC2)C1 |
CHEMBL84 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1 |
CHEMBL10236 | CCCN1CCC[C@@H]2c3cccn4cc(C)c(c34)C[C@H]21 |
CHEMBL10237 | CCN(c1nc(C)cc(-c2ccccc2Br)n1)c1ccc(C(C)C)cc1Br |
CHEMBL9944 | COc1cccc2c1CCC[C@H]2CNCCc1ccc2c(c1)OCO2 |
CHEMBL492 | CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C |
CHEMBL9945 | O=c1oc(Nc2ccccc2)nc2ccccc12 |
CHEMBL10199 | CCOc1ccc(NC(=O)C(CN(C)C)N(C)C)cc1OCC |
CHEMBL10200 | O=S1O[C@H](c2ccc(Cl)cc2)[C@@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 |
CHEMBL491 | CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 |
CHEMBL10201 | OCCN(CCO)CC(c1cccs1)c1cccs1 |
CHEMBL9963 | O=P(O)(O)C(Cc1cccc2ccccc12)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1 |
CHEMBL10222 | CC(C)(C)C(=O)Oc1ccc(C(=O)OCc2cc(=O)c(OC(=O)C(C)(C)C)co2)c(OC(=O)C(C)(C)C)c1 |
CHEMBL10223 | O=c1oc(Nc2cccc(I)c2)nc2ccccc12 |
CHEMBL9981 | CC(Cc1cc(C(=O)c2ccccc2)ccc1OC(=O)C(C)(C)C)C(=O)O |
CHEMBL9982 | CCCCCCCCOC(=O)n1c([S+]([O-])Cc2nccc(SCC)c2C)nc2ccccc21 |
CHEMBL3310038 | O=c1c2cc(Br)cc(Br)c2nc(-c2ccccc2)n1-c1ccc(C2=NN(c3ccccc3)C(Cc3ccccc3)C2)cc1 |
CHEMBL10003 | O=c1oc(NCCc2ccccc2I)nc2ccccc12 |
CHEMBL10004 | O=C(Nc1ccc(OCCCCCCCn2cnnn2)cc1)c1c(O)nc2ccc(-c3cc4ccccc4s3)cc2c1O |
CHEMBL10005 | CC(C)(C)c1ccc(C2=Cc3ccc(N(Cc4ccccc4)Cc4ccccc4)cc3C3=NCCCN23)cc1 |
CHEMBL10006 | COc1ccc2c3c1OC1[C@H]4OC[C@@]4(CCCCc4ccccc4)CC4C(C2)N(C)CCC341 |
CHEMBL9946 | CCCCN(CC)c1nc(C)nc2c1c(C)cn2-c1c(C)cc(C)cc1C |
CHEMBL9947 | CC(O)(c1ccc(Cl)cc1)C(O)(Cn1cncn1)c1ccc(F)cc1 |
CHEMBL10022 | CCCCCCCC(=O)OCn1c([S+]([O-])Cc2ccccn2)nc2ccccc21 |
CHEMBL10023 | CC1CCC(C)C1OC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c1ccccc1 |
CHEMBL10024 | COc1ccc(Sc2ccc(NC3=NCCCN3)cc2)cc1 |
CHEMBL9964 | CCSc1ccnc(C[S+]([O-])c2nc3ccccc3n2C(=O)OC(C)(C)C(Cl)(Cl)Cl)c1C |
CHEMBL9965 | c1cncc(OC2CCCNC2)c1 |
CHEMBL9966 | O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3Cl)CC2)C(=O)N1 |
CHEMBL9967 | CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1 |
CHEMBL10040 | CCCCCCCOc1ccc(CCC(N)(CO)CCC)cc1 |
CHEMBL10041 | CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccc(O)cc1 |
CHEMBL9983 | COc1ccc2c3c1OC1[C@H](O)[C@](CO)(CCCc4ccccc4)CC4C(C2)N(C)CCC341 |
CHEMBL9984 | CC(C)(C)C(=O)Oc1ccc(C(=O)c2ccc(OC(=O)C(C)(C)C)cc2OC(=O)C(C)(C)C)cc1 |
CHEMBL10063 | CC(C)(C)c1ccc(C2=C(Cc3ccccc3)c3ccccc3C3=NCCCN32)cc1 |
CHEMBL10064 | CC12CCC(C1)C(C)(C)C2OC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c1ccccc1F |
CHEMBL10085 | CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCC3)c2)CC1 |
CHEMBL10086 | O=C1CCC(c2ccccc2)(C2CCN(Cc3cccc(F)c3)CC2)C(=O)N1 |
CHEMBL10087 | CCOCCn1c([S+]([O-])Cc2nccc(SCC)c2C)nc2ccccc21 |
CHEMBL10160 | CCC(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1 |
CHEMBL10025 | COP(=O)(Nc1ccc(Nc2c3ccccc3nc3ccc(Cl)cc23)cc1)OC |
CHEMBL10026 | O=C1/C(=C/c2ccncc2)C(c2ccccc2)Oc2ccccc21 |
CHEMBL10102 | COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2occc2c1 |
CHEMBL10103 | CN(C)S(=O)(=O)c1cc2c(N=O)c(O)[nH]c2c2c1CCCC2 |
CHEMBL10104 | CCCCCCN/N=C1\CCCC1CCCCCCC(=O)O |
CHEMBL10042 | CS(=O)(=O)c1ccc(-c2cc(Cl)cnc2-c2ccc(CO)nc2)cc1 |
CHEMBL10044 | COc1ccc(N(C)c2ccc(NC3=NCCN3)cc2)cc1 |
CHEMBL10045 | Clc1ccc(Sc2ccc(CNC3=NCCN3)cc2)cc1 |
CHEMBL10124 | COc1ccc2c(c1)c(CCNC(=O)C1CC1)c1n2CCCc2ccccc2-1 |
CHEMBL10125 | CCN(c1nc(C)cc(-c2ccccc2[N+](=O)[O-])n1)c1ccc(C(C)C)cc1Br |
CHEMBL10065 | O=c1oc(Nc2ccccc2I)nc2cc([N+](=O)[O-])ccc12 |
CHEMBL487 | CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1cccc(O)c1)c1ccccc1 |
CHEMBL10066 | COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CCS2(=O)=O |
CHEMBL10142 | COc1cc(Br)c(-n2c(C)nc3c(-c4ccccc4C(F)(F)F)nc(C)nc32)c(OC)c1 |
CHEMBL10143 | CC(C)Oc1c(C(=O)O)sc2ccc(OCc3ccccc3)cc12 |
CHEMBL10311 | OC(c1ccc(Cl)cc1)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl |
CHEMBL10312 | O=c1oc(Nc2ccccc2I)nc2cc(C(F)(F)F)ccc12 |
CHEMBL10313 | CCCC(=O)C(O)(Cn1cncn1)c1ccc(Cl)cc1 |
CHEMBL10314 | CN(C)C[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1 |
CHEMBL10315 | Cc1cc(C)c(-n2nnc3c(-c4ccccc4C(F)(F)F)nc(C)nc32)c(C)c1 |
CHEMBL10247 | O=C(O)CNC(=O)C(CS)Cc1ccccc1 |
CHEMBL10334 | CC[C@@H](NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)c1ccccc1 |
CHEMBL10335 | CSc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCN3CCOCC3)C(=O)O)cc2)cc1 |
CHEMBL10336 | COc1ccccc1C(O)C(O)(Cn1cncn1)c1ccccc1OC |
CHEMBL10337 | O=c1oc(NCC(F)(F)F)nc2ccccc12 |
CHEMBL10358 | O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3cccc(Cl)c3c2O)cc1 |
CHEMBL10438 | CC(C)(C)C12COC(c3ccc(C#N)cc3)(OC1)OC2 |
CHEMBL1163321 | N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H... |
CHEMBL10439 | CCCCCC(O)/C=C/CCC1CCCc2c(OCC(=O)O)cccc21 |
CHEMBL10440 | CCN(CC)CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(C)c(=O)nc1SCc1ccc(F)cc1 |
CHEMBL10441 | CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCCC2 |
CHEMBL10442 | O=C(O)COc1cccc2c1CCC(C/C=C\CC(c1ccccc1)c1ccccc1)C2 |
CHEMBL10374 | COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(C)cc2)cc1 |
CHEMBL10375 | CCC1(CC)C(=O)N(COC(=O)c2ccccc2)C1Sc1ccccc1 |
CHEMBL10376 | CCOCc1c(O)ccc2nc3c(cc12)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC |
CHEMBL10377 | CC(/C=C/C(O)=C1\C(=O)C2CCCN2C1=O)=C\c1ccc2ccccc2c1 |
CHEMBL10378 | O=c1oc(-c2ccccc2I)nc2ccccc12 |
CHEMBL10396 | Cc1ccccc1Nc1nc2ccccc2c(=O)o1 |
CHEMBL10397 | O=c1oc(Nc2nccs2)nc2ccccc12 |
CHEMBL10398 | CCSc1ccnc(CSc2nc3ccccc3n2CC2CO2)c1C |
CHEMBL10399 | O=C1CCC(c2ccccc2)(C2CCN(Cc3cccc(Br)c3)CC2)C(=O)N1 |
CHEMBL10400 | O=C(O)CCC/C=C/C[C@H]1[C@H](/C=N/Oc2ccc(F)cc2)C2CC1(c1ccc(-c3ccccc3)cc1)CO2 |
CHEMBL10338 | CC(C)C1(C2=NCCN2)COc2ccccc2O1 |
CHEMBL10339 | CCCCc1c(O)noc1CC(N)C(=O)O |
CHEMBL10417 | CC(C)Oc1ccccc1N1CCN(Cc2ccc(C(=O)N3CCCCC3)cc2)CC1 |
CHEMBL10418 | Cc1ccc(S(=O)(=O)N[C@@H]2C3CC(c4ccc(F)cc4)(CO3)[C@H]2C/C=C/CCCC(=O)O)cc1 |
CHEMBL10419 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CC#N)c(O)ccc3nc2-1 |
CHEMBL10444 | O=C1O[C@H](c2ccc(F)cc2)[C@@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 |
CHEMBL10521 | CC(CC(=O)C(Cc1ccccc1)NC(=O)C(CCCCN)NC(=O)C1CCC1)C(=O)N1CCCC1C(=O)O.O=C(O)C(F)(F)F |
CHEMBL10522 | C1CCN(C2CCN(CCN3CCN(CCN4CCC(N5CCCCC5)CC4)CC3)CC2)CC1 |
CHEMBL10523 | COc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)O)n2Cc1ccc2c(c1)OCO2 |
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