chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL12481 | Cc1ccc(S(=O)(=O)O)cc1.N/C(=N\O)N/N=C/c1ccc(OCc2ccccc2)cc1 |
CHEMBL12570 | CCCCCCCC/C=C\CCCCCCCC1=NN(c2c(Cl)cccc2Cl)C(=O)C1 |
CHEMBL12571 | N/C(=N\O)N/N=C\OS(=O)(=O)O |
CHEMBL12595 | CC1CN(CCCN2CCc3c([nH]c4ccccc34)C2)CC(C)N1 |
CHEMBL12596 | O=NN(CCCl)C(=O)NC1CS(=O)(=O)CS(=O)(=O)C1 |
CHEMBL12597 | CCCCC[C@](C)(O)/C=C/C1[C@H](O)C[C@@H]2OC(=O)CCC/C=C\C[C@H]12 |
CHEMBL12598 | CCCCc1nc(Cc2ccc(-c3ccccc3C(=O)O)cc2)n(CCCC)n1 |
CHEMBL3309313 | CN(C)CCOc1ccc(-c2ccc(Cl)cc2)c(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)c1 |
CHEMBL12523 | CN(C)CCCn1c2c(c3ccccc31)CCN(CCCc1cccnc1)C2 |
CHEMBL12617 | O=S(=O)(CS(=O)(=O)C(F)(F)F)c1ccc(SC(F)(F)C(F)F)cc1 |
CHEMBL12620 | Cc1ncc(CCN)[nH]1 |
CHEMBL12621 | CC1(C)COP(=O)(C(CCC(=O)c2cccnc2)P2(=O)OCC(C)(C)CO2)OC1 |
CHEMBL96 | NCCCC(=O)O |
CHEMBL4543206 | Cc1cc2c(C(=O)NCC#N)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2 |
CHEMBL4543207 | NS(=O)(=O)c1ccc(Nc2nccc(Nc3nc4ccccc4s3)n2)cc1 |
CHEMBL4543208 | COc1ccc(-c2nnn(CC(=O)Nc3cc(C)nn3C3CCCCC3)n2)cc1 |
CHEMBL12622 | CCOC(=O)c1cccc(-c2cc(O)c(Sc3ccccc3C(C)C)c(=O)o2)c1 |
CHEMBL12644 | CS(=O)(=O)OCCN(CCCl)c1ccc(C(=O)O)cc1 |
CHEMBL12645 | c1ccc2c(c1)C1=N/C2=N\C2=N/C(=N\C3NC(NC4=N/C(=N\1)c1ccccc14)c1ccccc13)c1ccccc12 |
CHEMBL12647 | CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)C3C[C@@H]12 |
CHEMBL12661 | COc1ccc2cccc3c2c1C[C@H](NC(C)=O)C3 |
CHEMBL12662 | Fc1ccc2[nH]c3c(c2c1)CCN(CCc1ccc2ccccc2n1)C3 |
CHEMBL12663 | CCCCc1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)nn1CCCC |
CHEMBL12387 | C/C=C(\NC(=O)CC(C)CC(C)(C)C)C(=O)O |
CHEMBL12388 | CC(=O)N1CCCCC1=O |
CHEMBL12389 | C[C@@H]1CCCN(CC[C@@H](C)N(C)S(=O)(=O)c2cccc3ccccc23)C1 |
CHEMBL12752 | CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@@H]3CC[C@H](C2)N3CCCc2ccccc2)cc1 |
CHEMBL12753 | O=S(=O)(c1ccc(OC(F)(F)F)cc1)C(CSc1cccc(F)c1)S(=O)(=O)C(F)(F)F |
CHEMBL12754 | Cc1ccccc1C(CCN(C(C)C)C(C)C)(CCN(C(C)C)C(C)C)C(N)=O |
CHEMBL12755 | FC(F)(F)c1ccc(CN2CCN(CCCN3CCc4c([nH]c5ccccc45)C3)CC2)cc1 |
CHEMBL12624 | Cc1cccc(S(=O)(=O)N2CCC[C@@H]2CCN2CCC(C)CC2)c1 |
CHEMBL12715 | NCc1ccn(-c2cc3c(cc2C(F)(F)F)[nH]c(=O)c(=O)n3CC(=O)O)c1 |
CHEMBL12716 | CC(C)c1cccc(C(C)C)c1N1CNC(C(c2ccccc2)c2ccccc2)C1=O |
CHEMBL12717 | CCCCC[C@](C)(O)/C=C/C1[C@H](O)C[C@@H]2OC(=O)C(F)(F)CC/C=C\C[C@H]12 |
CHEMBL12737 | CCCCc1nc(CCCC)n(Cc2ccc(-n3cccc3C(=O)O)cc2)n1 |
CHEMBL12738 | CCCCCCCCCCCCCCCC(=O)c1c(O)cc(C)oc1=O |
CHEMBL4543231 | O=C(CCc1ccc(Br)cc1F)NC1CCS(=O)(=O)C1 |
CHEMBL4543232 | O=C(c1cncc(N2CC3CC(C2)N3)c1)N1CCc2ccccc2C1 |
CHEMBL4543233 | COC(=O)CCCN1CCc2c(sc3nc(-c4c(C)noc4C)[nH]c(=O)c23)C1 |
CHEMBL4543234 | CS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc3c2CCCC3)cc1 |
CHEMBL12741 | CCCCC(C)(C)[C@H](O)/C=C/C1[C@H](O)C[C@@H]2OC(=O)CCC/C=C\C[C@H]12 |
CHEMBL12122 | CC/C(=C(/Cc1ccc(OCN(CC)CC)cc1)c1ccccc1)c1ccccc1 |
CHEMBL12211 | CCOP(=O)(OCC)C(CCC(=O)c1cccnc1)P(=O)(OCC)OCC |
CHEMBL12212 | O=C(O)COc1ccc(O)c(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1 |
CHEMBL12213 | CN1c2c([nH]c(N)nc2=O)NCC1CCNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 |
CHEMBL12214 | CN(C)C(=S)N(C)C |
CHEMBL12417 | CCCCc1nc(C(F)(F)c2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(CCCC)n1 |
CHEMBL12418 | CCCC(=O)N[C@@H]1Cc2cccc3ccc(OC)c(c23)C1 |
CHEMBL12419 | CC(C)OC(=O)CSc1ccc(CC2CCN(C3CCN(C(=O)c4cccc5ccccc45)CC3)CC2)cc1 |
CHEMBL12420 | CN(C)CCc1c[nH]c2ccccc12 |
CHEMBL3309315 | COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(F)cc5)c(=O)c5ccccc45)cc3F)ccnc2cc1OCCCN1CCOCC1 |
CHEMBL12718 | Cc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1 |
CHEMBL12719 | COc1ccc(CC[C@@H](C)NC[C@@H](O)COc2ccc(O)cc2)cc1 |
CHEMBL12440 | COc1cc(NC(C)CCCN)c2ncccc2c1Oc1ccc(Cl)cc1 |
CHEMBL12441 | Cn1c(O)nnc1-c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 |
CHEMBL1163439 | CC[C@H]1CCC[C@@](C)(COC(C)=O)[C@H]2C=C[C@H](C)[C@@H]12 |
CHEMBL12442 | Cc1onc(C(=O)O)c1CC(N)C(=O)O |
CHEMBL12463 | CCCCCCCC/C=C\CCCCCCCC1=NN(c2ccc(F)cc2F)C(=O)C1 |
CHEMBL12464 | O=C(O)CCCCNC(=O)N1CCC2(CC1)CCN(c1ccncc1)C2 |
CHEMBL12465 | NCc1ccn(-c2cc3c(cc2[N+](=O)[O-])[nH]c(=O)c(=O)n3CC(=O)O)c1 |
CHEMBL12215 | COc1ccc(C(=O)N2CCC(N3CCC(Cc4ccc(SC(C)C)cc4)CC3)CC2)cc1 |
CHEMBL12301 | O=P(O)(O)C(N[C@H]1CCc2ccccc21)c1cccc2nc(O)c(O)nc12 |
CHEMBL12302 | Cc1cc(/C=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)on1 |
CHEMBL12421 | CC(C)c1ccccc1Sc1c(O)cc(-c2cccc(-c3ccccc3)c2)oc1=O |
CHEMBL4543242 | COc1ccc(CNS(=O)(=O)c2c(N)noc2C)cc1 |
CHEMBL12500 | C[C@]12CC[C@@H](O)[C@@](C)(CO)[C@@H]1CCC1C[C@@H]3C[C@@]12CC[C@]3(O)CO |
CHEMBL12501 | COc1ccccc1N1CCN(CCCNC(=O)CN2CCCCC2=O)CC1 |
CHEMBL12502 | Cc1ccccc1-c1nnc(C2=NCCN2)s1 |
CHEMBL12503 | O=C1NC(=O)C(CC#Cc2ccc(Cl)cc2)(S(=O)(=O)c2ccc3ccccc3n2)S1 |
CHEMBL12443 | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3N)CC1 |
CHEMBL12444 | COc1ccc(Oc2c(OC)cc(NC(C)CCCN)c3ncccc23)cc1 |
CHEMBL12524 | O=C(O)CCCCCNC(=O)N1CCC2(CC1)CCN(c1ccncc1)C2 |
CHEMBL1163444 | O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(F)cc1 |
CHEMBL12526 | CCOP(=O)(OCC)C(CCC(=O)c1cccc(F)c1)P(=O)(OCC)OCC |
CHEMBL1163440 | Cc1nc2ccccc2c2ccc(C[C@H](N)C(=O)N[C@@H](Cc3ccc4c(c3)c(C)nc3ccccc34)C(=O)O)cc12 |
CHEMBL12547 | CN(C)Cc1ccc(CSCCCCCCCCCCSCc2ccc(CN(C)C)o2)o1 |
CHEMBL12548 | CCCCc1nc(CCCC)n(Cc2ccc(-n3cc([N+](=O)[O-])cc3-c3nn[nH]n3)cc2)n1 |
CHEMBL12549 | CCCCCCCC/C=C\CCCCCCCC1=NN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)C1 |
CHEMBL12304 | c1cncc(CCCN2CCc3c(n(CCCN4CCCCC4)c4ccccc34)C2)c1 |
CHEMBL12679 | COc1ccc(C[C@H](C)NC[C@H](O)COc2ccc(O)cc2)cc1 |
CHEMBL12680 | CN1[C@H]2CC[C@@H]1C[C@@H](N(c1ccccc1)c1ccc(C(=O)OC(C)(C)C)cc1)C2 |
CHEMBL12681 | COC(=O)c1ccc2c(c1)Nc1ccccc1O2 |
CHEMBL12504 | C[N+](CCCl)(CCCl)Cc1ccccc1[N+](=O)[O-].[Cl-] |
CHEMBL12505 | CSc1ccc2nc3sc(C(=O)O)cn3c(=O)c2c1 |
CHEMBL12599 | COc1cc2cc(CO)c(CO)c(-c3ccnc(-n4ccccc4=O)c3)c2cc1OC |
CHEMBL12602 | COC1OC(COC(C)=O)C(OC(C)=O)C(NC(=O)N(CCCl)N=O)C1OC(C)=O |
CHEMBL12603 | CC(C)Oc1ccccc1N1CCN(CCNC(=O)CN2CCCCCC2=O)CC1 |
CHEMBL12527 | C/N=C(\NC#N)NCCSCc1c[nH]c2ccccc12 |
CHEMBL12529 | CCOC(=O)C1CCC(=O)N1CC(=O)NCCN1CCN(c2ccccc2OC(C)C)CC1 |
CHEMBL12625 | CCCOC(=O)C1C2C(=O)CC(c3ccc(OCc4ccccn4)cc32)C1C(=O)OCC[Si](C)(C)C |
CHEMBL12626 | Cc1cc(=O)oc2ccc(O)cc12 |
CHEMBL12627 | O=S(=O)(CS(=O)(=O)C(F)(F)F)c1ccc(F)c(Cl)c1 |
CHEMBL12550 | O=C(CCc1ccccc1)NCCc1c[nH]cn1 |
CHEMBL12551 | O=C(CCC(c1ccccc1)c1ccccc1)NCCc1c[nH]cn1 |
CHEMBL12648 | CN1CC=C(c2cn(-c3ccc(F)cc3)c3ccc([N+](=O)[O-])cc23)CC1 |
CHEMBL12649 | CN/C(=C/[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1 |
CHEMBL12682 | O=COCC1CCC(NC(=O)N(CCCl)N=O)CC1 |
CHEMBL12684 | O=NN(CCCl)C(=O)NC1CCC(CCl)CC1 |
CHEMBL12685 | CC1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@H]8O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C |
CHEMBL12401 | CCCCn1ccccc1=O |
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