chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL10560 | CC#C[C@@]1(O)CC[C@@]2(CC)c3ccc(O)cc3CC[C@@H]2C1 |
CHEMBL10305 | CC(C)(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1CCCO |
CHEMBL10306 | OC(c1ccccc1)C(O)(Cn1cncn1)c1ccccc1 |
CHEMBL10307 | CCCCCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)Nc1ccc(F)cc1F |
CHEMBL10330 | O=C1O[C@H](c2ccc(Cl)cc2Cl)[C@@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 |
CHEMBL77 | C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1C32OO4 |
CHEMBL10331 | O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3F)CC2)C(=O)N1 |
CHEMBL7668 | O=C(/C=C/c1ccc(O)cc1)c1ccc(Br)cc1 |
CHEMBL8320 | O=C1C=CC(=O)C=C1 |
CHEMBL10333 | CCCCCCCC(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1 |
CHEMBL10432 | O=c1oc(Nc2ccccc2I)nc2cc(Cl)ccc12 |
CHEMBL10434 | c1ccc(CN2CCN(CCCN3CCN(Cc4ccccc4)CC3)CC2)cc1 |
CHEMBL10435 | O=c1oc(Nc2ccccc2I)nc2cc(F)ccc12 |
CHEMBL10436 | O=P(O)(O)C(Cc1cccc2cccnc12)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1 |
CHEMBL10371 | C1=C(c2ccccc2)N2CCCN=C2c2ccccc21 |
CHEMBL10372 | O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12 |
CHEMBL10373 | CCN(c1nc(C)cc(-c2ccccc2C(F)(F)F)n1)c1ccc(Br)cc1Br |
CHEMBL10455 | O=C(O)CCC/C=C/C[C@H]1[C@H](NS(=O)(=O)c2ccc(F)cc2)C2CC1(c1ccc(O)cc1)CO2 |
CHEMBL10456 | CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC |
CHEMBL10308 | COC(=O)C(O)C(O)(CCCC(C)C)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 |
CHEMBL10309 | O=C1CCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1 |
CHEMBL10310 | COC(=O)/C=C/CNC(=O)[C@@H](CCSC)NC(C)=O |
CHEMBL10390 | CC(C)C(=O)C(O)(Cn1ccnc1)c1ccc(Cl)cc1 |
CHEMBL10411 | COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2ncccc2c1 |
CHEMBL10412 | O=C(O)CCC/C=C/C[C@H]1[C@H](COCc2ccccc2)C2CC1(c1ccccc1)CO2 |
CHEMBL10413 | O=C(O)Cn1c(=O)n(Cc2ccc(Br)cc2F)c(=O)c2ccc(Cl)cc21 |
CHEMBL10414 | CN1CC(O)=C(C(=O)/C=C/C=C/c2ccccc2[N+](=O)[O-])C1=O |
CHEMBL10416 | CCN(CC)CCNC(=O)c1cc(Cl)c(NC(=O)COc2ccc(Cl)c(Cl)c2)cc1OC |
CHEMBL10576 | C=C1C(=O)c2ccccc2OC1c1ccc(OC)cc1 |
CHEMBL10577 | CC(=O)NC(Cc1ccccc1)C(=O)NC/C=C/c1ccc([N+](=O)[O-])cc1 |
CHEMBL10578 | CC(=O)N(C)CC#CCN1CCC(CCO)CC1 |
CHEMBL10579 | Cc1cc(O)cc(C)c1-c1nc2c(=O)n(C)c(=O)n(C)c2[nH]1 |
CHEMBL10580 | CCCCCC(O)(Cn1cncn1)C(=O)c1ccc(Cl)cc1 |
CHEMBL10581 | CC(C)CC(=O)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl |
CHEMBL10457 | COc1ccc2c(c1)c(-c1ccc(OC)c(OC)c1)c(C(=O)O)n2-c1ccc2c(c1)OCO2 |
CHEMBL10458 | C1CCN(C2CCN(CCCN3CCC(N4CCCCC4)CC3)CC2)CC1 |
CHEMBL10540 | CC(/C=C/C(=O)C1=C(O)CN(C)C1=O)=C\c1c(O)ccc2ccccc12 |
CHEMBL10391 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)cccc3nc2-1 |
CHEMBL10392 | CC(C)c1ccc2c(=O)oc(Nc3ccccc3I)nc2c1 |
CHEMBL10394 | O=C1O[C@H](c2ccc(Cl)cc2)[C@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 |
CHEMBL1163320 | CSCC[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)... |
CHEMBL10395 | O=c1oc(Nc2nncs2)nc2ccccc12 |
CHEMBL10492 | COc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCN3CCN(C(=O)OC(C)(C)C)CC3)C(=O)O)cc2)cc1 |
CHEMBL10493 | CC1(C)C(O)CC[C@@]2(C)C1CC[C@]1(C)C2CCC2C3[C@H](C(=O)O)CC[C@]3(C(=O)NCCCCCCCCCCC(=O)O)CC[C@]21C |
CHEMBL10494 | CC(C)(C)NCC(O)COc1cc(O)c(O)cc1F |
CHEMBL10495 | CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@H](C)CC21 |
CHEMBL10496 | CN(C)CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 |
CHEMBL10266 | COCCOCOCC#CCC(NS(=O)(=O)c1ccc(-c2ccc(OC)cc2)cc1)C(=O)O |
CHEMBL10267 | COC(=O)CCCCCCCOc1ccc(NC(=O)C2=C(O)CN(c3ccc(Cl)cc3)C2=O)cc1 |
CHEMBL10268 | O=S1O[C@H](c2ccccc2)[C@@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 |
CHEMBL10270 | C=CCN1CCC2c3c(cccc3OC)CC[C@H]21 |
CHEMBL10541 | CC(C)(C)C(=O)Oc1ccc(C(=O)c2ccc(OC(=O)C(C)(C)C)cc2)cc1 |
CHEMBL10543 | O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3cccc([N+](=O)[O-])c3c2O)cc1 |
CHEMBL1163324 | N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)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]1... |
CHEMBL10544 | OC(Cn1cncn1)(c1ccc(F)cc1)C(O)(c1ccccc1)c1ccc(F)cc1 |
CHEMBL10290 | O=C(c1ccc(Cl)cc1)C(O)(Cn1cnnc1)c1ccc(Cl)cc1 |
CHEMBL10472 | CC1CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(Cl)C(Cl)CC2(C)[C@@]1(OC(=O)c1ccoc1)C(=O)CCl |
CHEMBL10473 | CCN(c1nc(C)cc(-c2ccccc2Cl)n1)c1c(Br)cc(OC)cc1OC |
CHEMBL10474 | CN1C(=O)C=C[C@]2(C)C3CC[C@@]4(C)C(CC[C@@]4(O)C#CCCCI)C3CCC12 |
CHEMBL10475 | CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@H](C)[C@H](O)C21 |
CHEMBL78 | Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1 |
CHEMBL10498 | CCN1CCC(Oc2cccnc2)C1 |
CHEMBL10242 | c1cc(NC2=NCCN2)ccc1Cc1ccc(OCC2CCOCC2)cc1 |
CHEMBL10243 | CCCCC1=C(c2ccc(C(C)(C)C)cc2)N2CCCN=C2c2ccccc21 |
CHEMBL11194 | C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCC(=O)NCCCCCC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL10244 | CCOc1ccccc1NC(=O)C(CN(C)CC)N(C)CC |
CHEMBL10245 | Cc1cccc(C)c1NC(=O)C1CNCCN1 |
CHEMBL10246 | O=c1oc(Nc2ccccc2I)nc2ccc(Cl)cc12 |
CHEMBL10271 | CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(Br)c(=O)nc1SCc1ccc(F)cc1 |
CHEMBL10355 | O=C1CC2(CCCC2)CC(=O)N1OCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 |
CHEMBL10356 | O=C(O)CCCCCCCOc1ccc(NC(=O)C2=C(O)CN(c3ccc4ccccc4c3)C2=O)cc1 |
CHEMBL10357 | Cc1ccc(N2CC(O)=C(C(=O)Nc3ccc(OCCCCCCCC(=O)O)cc3)C2=O)cc1 |
CHEMBL10291 | CCCCC[C@H](O)/C=C/[C@H]1C2CC(Cc3ccccc3)(CO2)[C@@H]1C/C=C/CCCC(=O)O |
CHEMBL10292 | O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3ccc([N+](=O)[O-])cc3c2O)cc1 |
CHEMBL10293 | CCC(=O)NCCc1c2n(c3ccc(OC)cc13)CCCc1ccccc1-2 |
CHEMBL10294 | CCCCOC1(C2=NCCN2)COc2ccccc2O1 |
CHEMBL10561 | CCCN1[C@H](C)CC2c3c(cccc3OC)CC[C@H]21 |
CHEMBL10563 | c1ccc(-c2cncc(O[C@@H]3CCNC3)c2)cc1 |
CHEMBL10564 | O=C(O)COc1cccc2c1CCC(C/C=C/C(O)Cc1ccccc1)C2 |
CHEMBL10565 | O=C(c1ccccc1Cl)C(O)(Cn1cncn1)c1ccccc1Cl |
CHEMBL10566 | CC1CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(Cl)C(Cl)CC2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CO |
CHEMBL10897 | COc1ccc(CC2=C(c3ccccc3)C(=O)OC2(O)c2ccc(OC)cc2)cc1 |
CHEMBL10898 | CCCNC(=O)Nc1cccc(-c2ccc(C[C@H](NC(=O)OCC)C(=O)O)cc2)c1 |
CHEMBL10652 | CCN(CC)CCNC(=O)c1cc(Cl)c(NC(=O)COc2ccccc2Cl)cc1OC |
CHEMBL10653 | CCOc1cc2c(cc1/C=C\c1ccc(OC)cc1)OCO2 |
CHEMBL10588 | COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1C |
CHEMBL10589 | COc1cc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc(OC)c1OC |
CHEMBL10590 | COc1ccc(C#Cc2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)s2)cc1 |
CHEMBL10591 | Nc1nc(N)c2nc(CSc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1 |
CHEMBL10909 | N#Cc1ccc(COC[C@H]2C3CC(c4ccc(F)cc4)(CO3)[C@@H]2C/C=C/CCCC(=O)O)cc1 |
CHEMBL10910 | COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccnc2)cc1 |
CHEMBL10911 | CSc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1 |
CHEMBL10912 | CSCC[C@H](NC(=O)c1ccc(COCc2ccc(-c3ccncc3)o2)cc1-c1ccccc1C)C(=O)[O-].[Li+] |
CHEMBL10875 | Cc1cccc(N2CCN(CCCON3C(=O)CC4(CCCC4)CC3=O)CC2)c1 |
CHEMBL10876 | O=C(O)CCC/C=C\C[C@H]1[C@H](CNS(=O)(=O)c2ccc(F)cc2)C2CC1(c1ccc(F)cc1)CO2 |
CHEMBL10877 | CSCC[C@H](NC(=O)c1ccc(COCc2ccc(-c3ccc(Cl)cc3)o2)cc1-c1ccccc1C)C(=O)[O-].[Li+] |
CHEMBL10878 | COc1ccc2cccc(CCNC(C)=O)c2c1 |
CHEMBL10654 | OC1CCN(Cc2ccc(CN3CCC(O)CC3)cc2)CC1 |
CHEMBL10655 | COc1ccc(-c2ccc(S(=O)(=O)NC(CC#Cc3cccc(N4CCOCC4)c3)C(=O)O)cc2)cc1 |
CHEMBL10656 | c1ccc2c(c1)CC1NC2c2ccccc21 |
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