chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4292899 | CC1=NN(Cc2nc3cc([N+](=O)[O-])ccc3[nH]2)C(=O)C1 |
CHEMBL4292985 | COc1ccccc1-n1nc(C2CCOCC2)cc1-c1ccc(Cl)cc1 |
CHEMBL4292986 | CCOP(=O)(OCC)C(Nc1ncccn1)c1ccc(Cl)cc1Cl |
CHEMBL4292987 | N#Cc1ccc(-c2ccccc2N2CCN(CCc3c[nH]c4ccc(F)cc34)CC2)cc1 |
CHEMBL4292988 | Cc1nccn1CCCCOc1ccc2ccc(=O)oc2c1 |
CHEMBL4293075 | COc1cc(O)c2c(c1)C[C@H](C)N[C@@H]2C |
CHEMBL4293076 | N=C(N)NCCCNC(=O)c1cc2c(NCCCNC(=N)N)c3c(c(NCCCNC(=N)N)c2o1)C(=O)c1ccccc1C3=O |
CHEMBL4293077 | O=C1[C@H]2ON(c3ccccc3)[C@H](c3c[nH]c4ccccc34)[C@H]2C(=O)N1Cc1ccccc1 |
CHEMBL4293078 | Cc1ccc(NC(=O)c2ccccc2OCCCCn2ccnc2)cc1Nc1nccc(-c2cccnc2)n1 |
CHEMBL4293079 | CO[C@H]1C[C@@H]2CC=C[C@@H](C[C@@H](O)C/C=C(\C)C(=O)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@H]3C[C@H](OC)C[C@H](C)O3)[C@@H](C)[C@H](O)C[C@H](O)[C@H](C)[C@@H](OC)C[C@@H]3CC=C[C@@H](C[C@@H](O)C/C=C(\C)C(=O)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@H]4C[C@H](OC)C[C@H](C)O4)[C@@H](C)[C@H](O)C[C@H](O)[C@@H]1C)O3)O2 |
CHEMBL4293080 | COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C)[C@H]1C |
CHEMBL4293081 | CCOCn1c(Cc2ccc(-c3ccc(Cl)c(F)c3)cc2)cc(=O)n(O)c1=O |
CHEMBL4293082 | CC1(C)[C@@H]2CC=C3[C@H](CC[C@]4(C)[C@@H](c5ccc(=O)oc5)[C@@H](Cl)C[C@]34O)[C@@]2(C=O)[C@@H]2O[C@@H]2[C@@H]1OC(N)=O |
CHEMBL4293165 | Cc1cc(OCCCCN2CCN(c3ccccc3F)CC2)c2c(C)cc(=O)oc2c1 |
CHEMBL4293166 | CC(C)c1ccccc1OCC(=O)Nc1nc(-c2ccc(Br)cc2)cs1 |
CHEMBL4293167 | C/N=C(/NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C |
CHEMBL4293168 | O=S(=O)(c1ccc2c(c1)OCO2)N1CCC[C@H]1c1ccccn1 |
CHEMBL4293169 | [2H]C([2H])([2H])C1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C([2H])([2H])[2H])C1=O |
CHEMBL4293170 | CCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 |
CHEMBL4293171 | OC[C@H]1O[C@@H](n2c3ccc(Cl)cc3c3c(-c4ccsc4)ncnc32)[C@@H](F)[C@@H]1O |
CHEMBL4293247 | C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CC(Sc1ccccn1)C1=CCOC1=O |
CHEMBL4293248 | COc1cc(OC)c2c(=O)c(-c3ccc(OCc4ccc(C(F)(F)F)cc4)c(OC)c3)coc2c1 |
CHEMBL4293249 | Nc1oc2cnccc2c1Nc1cccc(C2CC2)c1 |
CHEMBL4293250 | Cc1cc(=O)c(O)c(Cc2ccc(OCc3ccccc3)cc2)o1 |
CHEMBL4293337 | COc1cc(Cc2cnc(N)nc2N)cc(I)c1OC |
CHEMBL4293338 | COc1nc(N2CCOCC2)nc([N+]23CC[N+](CCCl)(CC2)CC3)n1 |
CHEMBL4293339 | COc1ccc(-c2oc3ccccc3c(=O)c2OCCCCN2CCOCC2)cc1OC |
CHEMBL4293340 | CCN1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)C(C)(CC)C(C)=N5)n3)nc2)CC1 |
CHEMBL4293413 | O=C1Nc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1=O |
CHEMBL4293414 | NC(=O)c1ccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)cc1 |
CHEMBL4293415 | CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)N(C)c3ccccc3)cc2)cc1 |
CHEMBL4293416 | COC(=O)/C(C#N)=C1\SCCN1c1ccccc1F |
CHEMBL4293509 | c1ccc(-c2nc(NC3C4COCC43)nc(NC3C4COCC43)n2)cc1 |
CHEMBL4293510 | NC(=O)c1cnc2c(N[C@H]3C[C@H]3F)cc(Nc3cccc(-c4ccc(C(F)(F)F)cc4F)c3)nn12 |
CHEMBL4293511 | N#C/C(=C\c1cccc2cnccc12)c1c[nH]c2c(Br)cccc12 |
CHEMBL4293512 | COc1ccc2cc(C(C)c3n[nH]c(=S)n3/N=C/c3cccc(Br)c3)ccc2c1 |
CHEMBL4293513 | Cl.N#Cc1cnc(C(=O)Nc2ccc(CN3CCOCC3)cc2C2=CCCCC2)[nH]1 |
CHEMBL4293593 | Cc1ccc(SC(=S)NCCCC[S+](C)[O-])cc1 |
CHEMBL4293594 | Cc1ccc(Cn2c(/C=C3\SC(=S)NC3=O)nc3ccccc32)cc1 |
CHEMBL4293595 | COc1ccc(/C=C/C(=O)NC2CCCN2C(=N)N)cc1O |
CHEMBL4293596 | FC(F)(F)c1ccccc1COc1cncc(-c2cnn(C3CCNCC3)c2)c1 |
CHEMBL4293680 | COc1ccc(NC(=S)Nc2ccc(Nc3ncnc4sc5c(c34)CCCC5)cc2)cc1 |
CHEMBL4293681 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OCCCNC(=O)c2c(C)nn(C)c2Cl)[C@]1(C)O |
CHEMBL4293682 | COc1ccc2c(c1)c(/C=C1\CC[C@@H]3[C@H]4CCCN5CCC[C@H](CN3C1=O)[C@@H]45)cn2Cc1ccc(OCc2ccc(F)cc2)cc1 |
CHEMBL4293683 | CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2c2ccncc2)C1=O |
CHEMBL4293685 | O=C1N/C(=N\O)C(c2ccccc2)=C1c1ccc(O)c([N+](=O)[O-])c1 |
CHEMBL4293686 | COc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(Cc4ccccc4F)CC3)c2cc1OC |
CHEMBL4293770 | COc1cc(/C=C/C(C)=O)ccc1OCc1cn(-c2ccccc2)nn1 |
CHEMBL4293771 | NC(=O)c1ccc(OCc2cccc(Br)c2)cc1 |
CHEMBL4293772 | COc1cc(OC)c(F)c(COc2ccc(NC(=O)c3ccc(N4C[C@H](C)N[C@H](C)C4)cc3)nc2)c1F |
CHEMBL4293773 | COc1ccc(CCNC(=O)NCCCc2ccccc2)cc1 |
CHEMBL4293774 | CC(=O)NCCc1ccc(OC2CCC(OCc3ccc(Cl)cc3Br)CC2)cc1-c1cccc(F)c1 |
CHEMBL4293775 | C=CCSc1nnc(COc2ccc3nc(NC(=O)OC)sc3c2)o1 |
CHEMBL4293776 | Cc1cccc(Nc2ncnc3oc(C)c(C(=O)O)c23)c1 |
CHEMBL4293859 | C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-n2cc(I)cn2)n1)C1CC1 |
CHEMBL4293860 | COc1ccc(CN(CC(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCSC)C(=O)NCCCCC(NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)CN(Cc2ccc(OC)cc2)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CNC(C)c2ccccc2)C(C)c2ccccc2)C(N)=O)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CNC(C)c2ccccc2)C(C)c2ccccc2)cc1 |
CHEMBL4293861 | Cc1cc(=O)[nH]c(=O)n1/C(=N\O)c1ccc(Cl)c(Cl)c1 |
CHEMBL4293862 | CC1=C(C(=O)OCC2CCN(C(=O)OC(C)(C)C)CC2)[C@@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1 |
CHEMBL4293863 | Nc1nc(N2CCCC2)sc1C(=O)/C=C/c1ccccc1 |
CHEMBL4293864 | CC(C)Oc1ccc(C(=O)C(Cl)(Cl)Cl)cc1[N+](=O)[O-] |
CHEMBL4288895 | O=C(O)c1ccnc(-n2nccc2OCc2cccc(Br)c2)c1 |
CHEMBL4288896 | C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CCCSc1ccc(OC)cc1 |
CHEMBL4288897 | Cc1cc(C)cc(C(=O)N2CCN(C[C@@]3(O)CC[C@@]4(C)[C@@H](CC[C@H]5[C@@H]6CCC(=O)[C@@]6(C)CC[C@@H]54)C3)CC2)c1 |
CHEMBL4288898 | COc1ccccc1NC1=C/C(=N/Nc2nc(C)c(C(C)=O)s2)C(=O)N=C1Nc1ccccc1OC |
CHEMBL4288899 | CC(Sc1nnc(C2CCCC2)[nH]1)C(=O)Nc1sccc1C(N)=O |
CHEMBL4288900 | CN(C)S(=O)(=O)c1ccc(NC(=S)N2CCN(C[C@@]3(O)CC[C@@]4(C)[C@@H](CC[C@H]5[C@@H]6CCC(=O)[C@@]6(C)CC[C@@H]54)C3)CC2)cc1 |
CHEMBL4288901 | CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(C4CC4)cn23)CC1 |
CHEMBL4288902 | COc1cc(C(=O)NC2CCCC2)cc(OC)c1OC |
CHEMBL4288903 | O=c1c(OCc2ccccc2)c(-c2cccc(OCCOCCn3cc(CNc4ccccc4)nn3)c2)oc2ccccc12 |
CHEMBL4288986 | N#Cc1cnn(-c2ccccc2)c1NC(=O)c1cc2cc(Cl)ccc2oc1=O |
CHEMBL4288987 | c1ccc2c(Cn3cnc(-c4cc(-c5nn[nH]n5)ccn4)c3)cccc2c1 |
CHEMBL4288988 | CCc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C)CC(=O)N32)o1 |
CHEMBL4288989 | CC1(C)CN(c2nc(-c3cnc(N)cc3C(F)F)nc(N3CCOC(C)(C)C3)n2)CCO1 |
CHEMBL4289072 | COC(=O)c1ccc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)cc1 |
CHEMBL4289073 | CCCCN1CCC(COC(=O)c2cc(OC)nc3ccccc23)CC1 |
CHEMBL4289074 | CCOC(=O)Nc1oc2c(-c3ccccc3)nccc2c1Nc1ccc(F)c(Cl)c1 |
CHEMBL4289076 | COc1cc(/C=C/C(=O)O[C@H]2CC[C@@H](N(C)CCCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC |
CHEMBL4289077 | N#Cc1cccc(Nc2c(N)oc3cnccc23)c1F |
CHEMBL4289151 | Cc1ccc(C(=O)N(CC(=O)NC(C)(C)C)Cc2ccc(C(=O)NO)cc2)cc1C |
CHEMBL4289152 | C[C@@H](Oc1cncc(-c2cnc(N3CCOCC3)nc2)c1)c1c(Cl)ccc(F)c1Cl |
CHEMBL4289153 | O=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)NC1CCCC1 |
CHEMBL4289154 | C=C1C(=O)O[C@H]2[C@H]1CC/C(Cn1cc(-c3ccsc3)nn1)=C\CC[C@@]1(C)O[C@@H]21 |
CHEMBL4289233 | COc1ccc(CCNC(CO)c2ccc(O)c3[nH]c(=O)ccc23)cc1 |
CHEMBL4289234 | COC(=O)C[C@@]1(C(=O)O)CCC[C@]2(C)c3ccc(O)cc3CC[C@@H]12 |
CHEMBL4289235 | C[Si](C)(C)c1onc(-c2ccccc2)c1-c1ccc(S(C)(=O)=O)cc1 |
CHEMBL4289236 | COc1cc([C@@H]2c3cc4c(cc3[C@@H](c3nc5cc(F)ccc5o3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O |
CHEMBL4289237 | CCCCCCC=C1C(=O)CCC1CC(=O)OC |
CHEMBL4289238 | O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CCCCN1CCN(c2cccc3sc(F)cc23)CC1 |
CHEMBL4228814 | COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2C(=O)NO)cc1 |
CHEMBL4228815 | CC1(C)[C@@H](OC(=O)Cc2ccc(OC/C=C/S(=O)(=O)c3ccccc3)cc2)[C@@]2(C)CC[C@@H]1C2 |
CHEMBL4228816 | C[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1 |
CHEMBL4228817 | Cc1cccc(C)c1C(=O)NC(c1ccccc1)C12CCC(CC1)N2C |
CHEMBL4228818 | COC(=O)COC1=CC(=O)c2c(O)cccc2C1=O |
CHEMBL4228896 | COC(=O)C1(NC(=O)c2cc(C3NC(=O)NC(C)=C3C(=O)Nc3ccc4[nH]ncc4c3)ccc2F)CCCCC1 |
CHEMBL4228898 | CS(=O)(=O)Nc1ccc(-n2cc(Cn3ccc4nc(-c5ccccc5F)nc-4c3)nn2)cc1 |
CHEMBL4228899 | COc1ncc(-c2cc(O[C@@H]3CCN(C(=O)C4CCOCC4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O |
CHEMBL4228900 | CC(=O)c1cn(C)c(=O)c2ccc(-c3ccccc3)cc12 |
CHEMBL4228901 | N#Cc1ccc(/C=N/NC(=O)N2CCc3ncnc(Nc4ccc(F)c(Cl)c4)c3C2)cc1 |
CHEMBL4228902 | O=C(O)c1ccnc(-n2nccc2-c2ccc(F)cc2F)c1 |
CHEMBL4228994 | COC(=O)[C@@H](N)CSSC[C@H](N)C(=O)OC |
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