chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL17858 | Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)CC2CC(c3ccc(C(=N)N)cc3)=NO2)C(=O)O)o1.O=C(O)C(F)(F)F |
CHEMBL17860 | CC(Oc1c(Cl)cccc1Cl)C1=NCCN1 |
CHEMBL17861 | O=C(O)[C@H]1CC[C@@H]1c1nc2cc(F)ccc2n1Cc1ccc(Cl)cc1 |
CHEMBL17886 | O=S1NC(Cc2cccc(C(F)(F)F)c2)=NO1 |
CHEMBL17975 | COc1cc(C(C)=O)ccc1OCCCN1CCCCC1 |
CHEMBL17976 | C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@H]14)O2 |
CHEMBL17977 | N=C(N)c1ccc(C2=NOC(CC(=O)NC[C@H](NS(=O)(=O)c3cccs3)C(=O)O)C2)cc1.O=C(O)C(F)(F)F |
CHEMBL17979 | Cn1c(=O)c(C(=O)Nc2ccccc2)c(O)c2ccccc21 |
CHEMBL17635 | CCCC(C)n1c(N2CCN(C)CC2)nc2ccccc21 |
CHEMBL17636 | CCN(C(=O)C1=CCCC1C(=O)NCc1ccc(C(=N)N)cc1)c1ccccc1OC |
CHEMBL17637 | CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NCCCNC(=O)c1ccc(N2N=C(C)CC2=O)cc1 |
CHEMBL17639 | Nc1nc(Cl)nc2c1ncn2C1CC(O)C(CO)O1 |
CHEMBL17658 | C/C(N)=N/Cc1ccc([C@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)cc1 |
CHEMBL17659 | O=c1[nH]c(=O)n(COC(CO)CO)cc1Cc1cccc(Oc2ccccc2)c1 |
CHEMBL17660 | CCCCCCCCCCCCCCCCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O |
CHEMBL17661 | CCCCCCCCCCCCCC(=O)Nc1cc(C(C)(C)C)cc(C(C)(C)C)c1O |
CHEMBL17948 | CN[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O |
CHEMBL17949 | Cc1cc(C)cc(NC(=O)Cc2ccc(OC3(C(=O)N[C@@H](CO)C(=O)O)CCCC3)cc2)c1 |
CHEMBL17952 | CC(=O)c1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3 |
CHEMBL18042 | Cc1c(C)c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2oc1=O |
CHEMBL17980 | CCc1ccccc1-c1n[nH]c(-c2ccc(OC)cc2)n1 |
CHEMBL17981 | NC[C@H]1CN(n2cccc2)C(=O)O1 |
CHEMBL18071 | Cc1cc(C)cc(NC(=O)Cc2ccc(OC3(C(=O)N[C@H](CC(=O)O)C(=O)O)CCCC3)cc2)c1 |
CHEMBL18072 | OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCCC2OCOC2c2ccccc2)CC1 |
CHEMBL18074 | CC(Sc1nc2cc(F)ccc2n1Cc1ccc(Cl)cc1)C(=O)O |
CHEMBL17726 | c1ccc(Cc2nnc(Cc3ccccc3)nn2)cc1 |
CHEMBL17728 | NCC(Cc1ccccc1)c1c[nH]cn1 |
CHEMBL17729 | CCCCCCCCCCCCN1CCC(O)CC1 |
CHEMBL3310144 | O=C(Cc1ccccc1)Nc1onc(-c2ccccc2Cl)c1-c1ccncn1 |
CHEMBL17746 | CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O |
CHEMBL17747 | Cc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 |
CHEMBL17749 | N=C(N)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)C(c4ccccc4)c4ccccc4)CC(=O)N32)CC1 |
CHEMBL17488 | O=S1NC(Cc2cc3cc(Cl)ccc3o2)=NO1 |
CHEMBL18045 | O=C1CS(=O)(=O)Nc2cc(OCc3ccc4ccccc4n3)ccc21 |
CHEMBL18048 | CC1=NNC(C)N=N1 |
CHEMBL18049 | C=C1CCOC2([C@@H](O)[C@@](C)(O)CO)NC(=O)[C@@]1(N(C)OC)NC2=O |
CHEMBL18144 | COc1ccc(-c2nc(S(C)(=O)=O)[nH]c2-c2ccc(OC)cc2)cc1 |
CHEMBL4543466 | O=C(Nc1cc(F)ccc1F)c1cnccn1 |
CHEMBL4543467 | CC(C)C[C@H](N[C@H](c1ccc(-c2ccc(F)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 |
CHEMBL4543468 | O=C(NCCc1ccccc1Cl)c1csc(-c2ccccc2)n1 |
CHEMBL18145 | Cc1ccc(-c2[nH]c(S(=O)(=O)C(F)(F)C(F)F)nc2-c2ccccc2)cc1 |
CHEMBL18075 | O=c1nc(/N=C/N2CCOCC2)ccn1C1CSC(CO)O1 |
CHEMBL18161 | Cc1ccc(C)c(-c2n[nH]c(-c3ccccc3)n2)c1 |
CHEMBL18162 | O=P(O)(O)O[C@@H]1[C@@H](F)[C@H](OP(=O)(O)O)[C@H](O)[C@H](O)[C@H]1OP(=O)(O)O |
CHEMBL18163 | CN(C)S(=O)(=O)Cc1ccc(Nc2nc(Nc3ccccc3)c3ccccc3n2)cc1 |
CHEMBL18164 | c1ccc2[nH]c(COc3ccc(OCCCc4nnn[nH]4)cc3)nc2c1 |
CHEMBL18165 | N=C(N)c1ccc(C2=NO[C@@H](CC(=O)NC[C@H](NS(=O)(=O)c3ccccc3C(F)(F)F)C(=O)O)C2)cc1.O=C(O)C(F)(F)F |
CHEMBL17730 | COc1cc(C(C)=O)ccc1OCCCN1CCC(C(O)(c2ccc(F)cc2)c2ccccn2)CC1 |
CHEMBL17810 | OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCCNc2ccccc2)CC1 |
CHEMBL17812 | Oc1ccc2c(c1)OC[C@@H](N1CCC(O)(c3ccccc3)CC1)[C@@H]2O |
CHEMBL17489 | O=C1Nc2ccc(Cl)cc2C(OCCc2ccccc2)(C(F)(F)F)O1 |
CHEMBL17490 | C[S+]([O-])c1ccc(-c2nc3n(c2-c2ccc([S+](C)[O-])cc2)CCS3)cc1 |
CHEMBL4543494 | CCOC(C(=O)N(C)CC(N)=O)c1ccccc1 |
CHEMBL4543495 | OCC1(CO)COC1 |
CHEMBL17491 | c1ccc(-c2nc[nH]n2)c(NCC2=NCCN2)c1 |
CHEMBL17492 | Cn1cccc1-c1ccccc1NCC1=NCCN1 |
CHEMBL17493 | CS(=O)(=O)Nc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 |
CHEMBL3310148 | O=C(Cc1ccccc1)Nc1onc(-c2c(Cl)cccc2Cl)c1-c1ccncn1 |
CHEMBL4543518 | Nc1ccc(N2CCC(CO)CC2)cn1 |
CHEMBL4543519 | NCc1cnn(-c2cccc(Cl)c2)c1 |
CHEMBL4543520 | COC(=O)c1cc(Br)ccc1NC(=O)CCNC(=O)c1cccc(C)c1 |
CHEMBL4543521 | C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)N1CCCC1 |
CHEMBL18146 | Cn1cccc1/C=C/C1=CC(=O)C(C)(C)O1 |
CHEMBL18147 | CC1(C)OC(/C=C/C=C/c2ccc(Cl)cc2)=CC1=O |
CHEMBL18148 | CC(C)S(=O)(=O)c1c(O)n(Cc2ccc(F)cc2)c(=O)c2ccccc12 |
CHEMBL18149 | COc1ccc(-c2nc([S+]([O-])CC(F)(F)F)[nH]c2-c2ccc(OC)cc2)cc1 |
CHEMBL17862 | CC1(c2ccccc2)OC(/C=C/c2cccnc2)=CC1=O |
CHEMBL4543539 | CC(SCc1cccc(S(=O)(=O)N(C)C)c1)C(N)=O |
CHEMBL17863 | CN(C)C(=O)c1c(O)c2ccccc2n(C)c1=O |
CHEMBL18166 | NS(=O)(=O)c1cc(S(=O)(=O)[O-])c(NCc2ccco2)cc1Cl.[Na+] |
CHEMBL17888 | Clc1ccccc1-c1nnc(-c2ccccc2Cl)nn1 |
CHEMBL17889 | CCCCCCC(C(C)O)n1cnc(C(=O)NC)c1 |
CHEMBL17890 | NS(=O)(=O)c1cc(S(=O)(=O)[O-])c(N(Cc2ccccc2)Cc2ccccc2)cc1Cl.[Na+] |
CHEMBL17892 | CSc1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)[nH]1 |
CHEMBL3310107 | O=C(/C=C/c1ccc(O)c(O)c1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 |
CHEMBL17813 | O=S1NC(Cc2ccc3c(c2)CCCC3)=NO1 |
CHEMBL17814 | COc1ccc(-c2nc3sccn3c2-c2ccc(OC)cc2)cc1 |
CHEMBL17553 | CCN(C(=O)C1CCC=C1C(=O)NCc1ccc(C(=N)N)cc1)c1cccc(OC)c1 |
CHEMBL17554 | CSc1ccc(-c2nc3n(c2-c2ccc(F)cc2)CCS3)cc1 |
CHEMBL17555 | CCCCCn1c(N2CCN(C)CC2)nc2ccccc21 |
CHEMBL3310145 | O=C(Cc1ccccc1Cl)Nc1onc(-c2ccc(Cl)cc2)c1-c1ccncn1 |
CHEMBL17573 | O=C(O)Cc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 |
CHEMBL17574 | CSc1sc(-c2cccnc2)c2c1C(=O)CC(C)(C)C2 |
CHEMBL17575 | O=c1[nH]c(=O)n(COCCO)cc1Cc1cccc(Oc2ccccc2)c1 |
CHEMBL17576 | N#Cc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 |
CHEMBL3310149 | Cc1cccc(-c2noc(NC(=O)Cc3ccccc3Cl)c2-c2ccncn2)c1 |
CHEMBL17864 | O=S1NC(Cc2cc3ccc(F)cc3o2)=NO1 |
CHEMBL17865 | CC(C)(CC(=O)O)Cc1nc2ccccc2n1Cc1cccc(C(F)(F)F)c1 |
CHEMBL17866 | O=S(=O)(c1nc(-c2ccc(Cl)cc2)c(-c2ccc(C(F)(F)F)cc2)[nH]1)C(F)(F)C(F)F |
CHEMBL17867 | O=S1NC(CC2CCc3ccccc32)=NO1 |
CHEMBL17954 | CCCCCCC(C(C)O)n1cnc(C(=O)NCC)c1 |
CHEMBL17955 | CCCCCCCCOC(=O)CCC(NC(=O)c1cc(Cl)c(N(C)Cc2cnc3nc(N)nc(N)c3n2)c(Cl)c1)C(=O)OCCCCCCCC |
CHEMBL17893 | CCSCCn1c(N2CCN(C)CC2)nc2ccccc21 |
CHEMBL17982 | CNC(=O)OC1CCn2c3c(c(CCl)c21)C(=O)C(OC)=C(C)C3=O |
CHEMBL17983 | CCCCC/C=C\C/C=C\C/C=C\C=C\C1CC(=O)CC(CC(=O)O)C1 |
CHEMBL17984 | CC1(C)OC(c2ccc(Br)cc2)=CC1=O |
CHEMBL17985 | Cn1cnc(S(=O)(=O)N[C@@H](CNC(=O)CC2CC(c3ccc(C(=N)N)cc3)=NO2)C(=O)O)c1.O=C(O)C(F)(F)F |
CHEMBL17556 | COCCCn1c(N2CCN(C)CC2)nc2ccccc21 |
CHEMBL596 | CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1 |
CHEMBL17557 | CCC1NN(C(C)=O)C(CC)NN1C(C)=O |
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