chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4287463 | CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(CO)cc3O2)cc1 |
CHEMBL4287464 | CCC1Cc2cc(OCCOC)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21 |
CHEMBL4287465 | COc1ccc(/C=C/C(=O)/C=C/c2nc3ccccn3c2-c2ccc(OC)cc2OC)cc1 |
CHEMBL4287466 | COc1cccc(COc2ccnn2-c2cc(C(=O)O)ccn2)c1 |
CHEMBL4287543 | C[C@H](CC(=O)N1CCC(O)(Cn2cnc(N(C)CCN(C)C)cc2=O)CC1)c1ccccc1 |
CHEMBL4287544 | O=C(CCc1ccccc1)N1CCC(O)(Cn2cnc3cc(Br)sc3c2=O)CC1 |
CHEMBL4287545 | O=C(NCc1ccc(F)cc1)c1ccc(N2CCN(S(=O)(=O)c3cccnc3O)CC2)nn1 |
CHEMBL4287546 | Nc1oc2cnccc2c1Nc1ccc(Cl)cc1 |
CHEMBL4287639 | Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(C(=O)NCc3cncs3)nn2)CC1 |
CHEMBL4287640 | CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NCCc1ccccc1.O=C(O)C(F)(F)F |
CHEMBL4287641 | O=c1c2ccccc2nc(/C=C/c2ccc(Cl)cc2)n1-c1cccc(OCc2cn(-c3cccc(F)c3)nn2)c1 |
CHEMBL4287642 | Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccco3)CC2)nc2ccsc12 |
CHEMBL4287643 | COc1cc2nc(N3CCN(C)CC3)cc(NC3CCN(C)CC3)c2cc1OC |
CHEMBL4287644 | NC(=O)SCNc1cccc(Cl)c1 |
CHEMBL4287728 | O=c1cc(Cc2cccc(-c3cc(Cl)cc(C(F)(F)F)c3)c2)[nH]c(=O)n1O |
CHEMBL4287729 | CCOC(=O)/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1OC)OCCO2 |
CHEMBL4287730 | Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(C)c1=O |
CHEMBL4287731 | CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(Br)cc3O2)cc1 |
CHEMBL4287812 | c1ccc(COc2ccc3[nH]cc(CCN(Cc4ccccc4)Cc4ccccc4)c3c2)cc1 |
CHEMBL4287813 | COc1cc2c(N3CCNCC3)nc(N(C)C)nc2cc1OC1CCCC1 |
CHEMBL4287814 | COc1ccc(CNC(=O)c2cc(=O)[nH]c3ccccc23)cc1 |
CHEMBL4287815 | CCC1Cc2cc(OCCNS(C)(=O)=O)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21 |
CHEMBL4287892 | O=C(Nc1cncc(-c2cc(-c3cccnc3)cs2)c1)c1ccc(Cl)cc1 |
CHEMBL4287893 | COc1cc2c(=O)n([C@@H]3CCCNC3)c3c4cc[nH]c4ncc3c2cc1OC |
CHEMBL4287894 | O=C(N[C@@H](CO)c1cccc(Cl)c1)[C@H]1CC(F)(F)CC[C@@H]1c1ccccc1 |
CHEMBL4287895 | CO[C@H]1/C=C/CCCCC[C@@H](C)OC(=O)/C=C\C=C\C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C=C/C=C\C[C@H](O)C1 |
CHEMBL4287896 | CC1(NS(=O)(=O)c2ccc3ccccc3c2)CC1 |
CHEMBL4287897 | O=c1cc(-c2ccc(OCCOCCn3cc(CN(Cc4cn(CCOCCOc5ccc(-c6cc(=O)c7ccccc7o6)cc5)nn4)Cc4cn(CCOCCOc5ccc(-c6cc(=O)c7ccccc7o6)cc5)nn4)nn3)cc2)oc2ccccc12 |
CHEMBL4287898 | CCc1ccc(O)c(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOc4ccc(-c5cc(=O)c6cc(F)ccc6o5)cc4)nn3)cc2)c1 |
CHEMBL4287975 | CC(=O)N(CC1CCCCC1)CC1CCN(Cc2ccc(Cl)cc2)CC1 |
CHEMBL4287976 | O=P(O)(O)C(Nc1cccc2ccccc12)c1ccc(Cl)cc1 |
CHEMBL4287977 | CCCC[C@@H](Oc1ncc(-c2ccc(C(C)(C)C)cc2)cn1)c1ccc(C(=O)NCCC(=O)O)cc1 |
CHEMBL4287978 | N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SCC(=O)NCC(=O)O |
CHEMBL4287979 | COC(=O)[C@@H](Cc1ccccc1)NC(=O)CCC(=O)Oc1ccc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)cc1OC |
CHEMBL4287980 | O=C1C2CC=CCC2C(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1 |
CHEMBL4288065 | COc1nc(NNC(=O)c2ccncc2)nc(OC(=O)C(N)Cc2c[nH]c3ccccc23)n1 |
CHEMBL4288066 | COc1ccc(/C=C/C(=O)N2CCCC2)cc1O |
CHEMBL4288067 | CC(Nc1nc(Nc2cc(F)cc(F)c2)nc(-n2ccc(C(F)(F)F)n2)n1)C(F)(F)F |
CHEMBL4288068 | Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1cc(F)c(F)cc1OCC1CC1 |
CHEMBL4288146 | COc1ccc(-c2cc(CSc3nc4ccccc4c(=O)n3-c3ccc(OC)cc3)on2)cc1 |
CHEMBL4288147 | CC(C)C(=O)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cn23)CC1 |
CHEMBL4288148 | CC1(C)CC(=O)C(=CNc2ccccc2C(F)(F)F)C(=O)C1 |
CHEMBL4288149 | COc1ccc(-c2oc3ccccc3c(=O)c2OCCCCCCCN2CCCC2)cc1OC |
CHEMBL4288150 | C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CN)cc4)n(C)nc3c2=O)CC1)c1ccccc1 |
CHEMBL4288151 | COc1cc(-c2cc(=O)c3ccc(OCCCn4cnc5cc(C)ccc54)cc3o2)cc(OC)c1OC |
CHEMBL4288152 | COc1cc(-c2cc(C(=O)/C=C/c3ccc(Cl)cc3)nc3cc(-c4ccccc4)nn23)cc(OC)c1OC |
CHEMBL4288237 | COc1ccc(-c2cc3cc(C)ccc3c(-c3cccc(N)c3)n2)cc1OC |
CHEMBL4288238 | Nc1oc2c(-c3ccc(Cl)cc3)nccc2c1Nc1ccc(F)c(Cl)c1 |
CHEMBL4288239 | C=C1C[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)NCCNC(=O)c4cc(Br)cc(C(F)(F)F)c4)CC[C@]23C)C(C)(C)C1=O |
CHEMBL4288240 | Fc1cccc(F)c1N1CCN(CCCn2nnnc2C(c2ccccc2)c2ccccc2)CC1 |
CHEMBL4288241 | CCOC(=O)CNC(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1 |
CHEMBL4288242 | CC(=O)CCCCCCc1ccc([C@H]2CCN[C@@H]2CO)cc1.Cl |
CHEMBL4288320 | NS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2cnn(-c3ccccc3)c2)cc1 |
CHEMBL4288321 | NS(=O)(=O)c1ccc(CCNC(=O)NCCCCc2ccccc2)cc1 |
CHEMBL4288322 | Cc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C)CC(=O)N32)o1 |
CHEMBL4288323 | CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)C2CC2)CC12CC2 |
CHEMBL4288406 | Cc1ccc(-c2c(-c3cc(C(=O)O)ccn3)ncn2C)cc1 |
CHEMBL4288407 | COc1cc(OC)cc(-c2nn3c(=O)cc(C(F)(F)F)nc3s2)c1 |
CHEMBL4288408 | CN(C/C=C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)OCCO2.Cl |
CHEMBL4288409 | O=C(CCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2 |
CHEMBL4288410 | C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(CO)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL4288494 | C[C@H]1CNC[C@@H](C)N1c1ccc(-c2cnc3c(-c4ccc(S(C)(=O)=O)cc4)cnn3c2)cc1 |
CHEMBL4288495 | CCOC(=O)c1cnn(-c2ccc(F)cc2)c1NC(=O)c1cc2ccc(N(CC)CC)cc2oc1=O |
CHEMBL4288496 | O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ncccc1OCc1cccc(F)c1 |
CHEMBL4288497 | COc1ccc2ccc3c(c2c1)C(C)(CNS(C)(=O)=O)CC3 |
CHEMBL4288498 | COc1ccc(Cc2cc(C(N)=S)ccn2)cc1 |
CHEMBL4288585 | O=c1cc(Sc2cccc(-c3ccc(F)c(Cl)c3)c2)[nH]c(=O)n1O |
CHEMBL4288586 | CN1CCN(CCCn2cccc2/C=N/NC(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)CC1 |
CHEMBL4288587 | CCCn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)c(F)c1 |
CHEMBL4288588 | Clc1cccc(Cn2cnc(-c3cc(-c4c[nH]nn4)ccn3)c2)c1Cl |
CHEMBL4288589 | CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C |
CHEMBL4288590 | CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccccc1 |
CHEMBL4288591 | C[C@@H]1C/C=C2\SC[C@@H](NC(=O)c3coc(n3)C[C@@H](O)C[C@H](O)/C=C/C=C/CNC2=O)C(=O)O1 |
CHEMBL4288592 | CN(C(=O)c1ccc(Oc2ccccc2)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1 |
CHEMBL4288673 | CN(C)CCCn1c(=O)c2ccccc2c2cnc3[nH]ccc3c21 |
CHEMBL4288674 | CCOC(=O)C1(Cc2ccccc2)CN(c2ccccc2)Cc2nnn(CCc3cc4ccccc4[nH]3)c21 |
CHEMBL4288675 | O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1cccc(C(F)(F)F)c1 |
CHEMBL4288676 | Nc1oc2cnccc2c1Nc1ccc2c(c1)OCO2 |
CHEMBL4288677 | C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL4288678 | COc1cc(C(=O)c2cnn(-c3cccc(Br)c3)c2N)cc(OC)c1OC |
CHEMBL4288679 | CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1cc(F)cc(F)c1 |
CHEMBL4288760 | CC(=O)N1N=C(c2ccc(O)cc2)CC1c1ccccc1 |
CHEMBL4288761 | CCOC(=O)CCC(=O)Nc1cc(Nc2cccc(Br)c2)ncn1 |
CHEMBL4288762 | CCOC(=O)c1cnn(-c2ccc(F)cc2)c1NC(=O)c1cc2cc(Cl)ccc2oc1=O |
CHEMBL4288763 | O=C(Nc1ccc([SeH])cc1)c1ccc2n[se]nc2c1 |
CHEMBL4288764 | COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCN(C(=O)c3cccs3)CC2)c1 |
CHEMBL4288846 | CCOC(=O)C1=C(C)N(O)C(=S)NC1c1cccc(-c2ccc(OC)cc2)c1 |
CHEMBL4288847 | CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(C(=O)OCCN2CCCCC2)s1 |
CHEMBL4288848 | CCOc1cc(CN2CCC(COc3cccc4cccnc34)CC2)cc(OCC)c1-c1ccc(F)cc1 |
CHEMBL4288849 | CN(C)CCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)/C=C/c1ccc(O)cc1 |
CHEMBL4288850 | NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCNc1c2c(nc3ccccc13)CCCC2 |
CHEMBL4288851 | Cl.O=C(OCCc1ccccc1)c1nc2c(OC3CCNCC3)cccc2o1 |
CHEMBL4288852 | COc1ccc(C(/C=C/CN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc3sccc3c2)cc1 |
CHEMBL4288853 | Cc1nnsc1C(=O)Nc1nc(CN2CCCC(C)C2)cs1 |
CHEMBL4283450 | COc1ccc2oc(C(=O)NCCC3CCN(Cc4ccccc4)CC3)cc(=O)c2c1 |
CHEMBL4283451 | CS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCN(C(=O)c4ccc(F)cc4)CC3)n2c1 |
CHEMBL4283452 | COc1cccc(-c2nc(-c3ccc(OC)c(OC)c3)cc3cc(C)ccc23)c1 |
CHEMBL4283453 | CN(C)[C@H]1CC[C@H](Oc2ncnn3ccc([C@H]4CC[C@H](C(N)=O)CC4)c23)CC1 |
CHEMBL4283533 | N=C(N)NCCCNC(=O)c1cc2c(NCCCCCN)c3c(c(NCCCCCN)c2s1)C(=O)c1ccccc1C3=O |
CHEMBL4283534 | CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1 |
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