chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL18387 | Cc1cc(C)cc(NC(=O)Cc2ccc(OC3(C(=O)N[C@H](CO)C(=O)O)CCCC3)cc2)c1 |
CHEMBL18388 | O=C(Nc1ccc(OCCCc2nnn[nH]2)cc1)c1ccc2ccccc2n1 |
CHEMBL18389 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 |
CHEMBL18677 | Clc1nc(C#Cc2ccccc2)c2ncn(Cc3ccccc3)c2n1 |
CHEMBL18679 | CCCCCCOc1c(OC)cc(NC(C)CCCN)c2nccc(C)c12 |
CHEMBL4434952 | COc1ccc(/N=N/c2c(C(=O)O)[nH]c3ccc(Cl)cc23)cc1 |
CHEMBL4434953 | Cc1cc(CC(C)C)n(O)c(=O)c1 |
CHEMBL4434954 | O=C1C=C(c2ccccc2)CN1 |
CHEMBL4434955 | Cc1ccc(-c2cc(S(=O)(=O)c3ccc(CN)s3)ccc2S(C)(=O)=O)cc1.Cl |
CHEMBL4434956 | Cc1ccc(F)cc1-c1cccc(C2(c3ccccc3)N=C(N)N(C)C2=O)c1 |
CHEMBL4434957 | CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)c3ccccc3)cccc12 |
CHEMBL4434958 | COc1ccccc1C1CCN(c2nc(C3(C)CC3)nc3ccc(N(C)CCO)cc23)CC1.Cl |
CHEMBL4434959 | COc1cc([C@@H]2C[C@@H](SCCc3ccccc3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC |
CHEMBL18680 | CC(/N=c1\c(O)c(O)\c1=N/c1ccccc1C#N)C(C)(C)C |
CHEMBL18681 | O=C(O)CCN1C(=O)CCC1=O |
CHEMBL18610 | CCNCCCN(CC)CCCCN(CC)CCCNCC |
CHEMBL18611 | CSc1nc(-c2ccc(F)cc2)c(-c2ccc(C(F)(F)F)cc2)[nH]1 |
CHEMBL18612 | COc1ccc(C23OCC24C(CO)C4Cc2cc(OC)c(OC)cc23)cc1OC |
CHEMBL18699 | c1ccc(OCc2nn[nH]n2)c(COc2ccc(OCc3ccc4ccccc4n3)cc2)c1 |
CHEMBL18700 | Brc1ccc(NC23CC4CC(CC(C4)C2)C3)nc1 |
CHEMBL18455 | CCNCC(=O)Nc1cccc2c1CN(C)CC2c1ccc(C)cc1 |
CHEMBL18456 | C=C(c1cnc2ccccc2c1)c1nc(O)c2ccccc2n1 |
CHEMBL18538 | CCCCNCCC(=O)Nc1cccc2c1CN(C)CC2c1ccccc1 |
CHEMBL18539 | CCCCOCCOc1c(OC)cc(NC(C)CCCN)c2nccc(C)c12 |
CHEMBL18390 | COC[C@@H]1CN(n2cccc2)C(=O)O1 |
CHEMBL18477 | CCCCNCC(=O)Nc1cccc2c1CN(C)CC2c1ccc(C)cc1 |
CHEMBL18478 | COC(=O)C1=CC2CCN(C1)C2 |
CHEMBL18479 | Cn1ccc(CNCCCCCCNCCSSCCNCCCCCCNCc2ccn(C)c2)c1 |
CHEMBL18682 | CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CC/C=C\C=C\C(=O)OC |
CHEMBL18766 | NCCC[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-] |
CHEMBL18767 | COC(=O)CN(CCCc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F |
CHEMBL18768 | COc1cc(NC(C)CCCN)c2ncc(C)cc2c1 |
CHEMBL18769 | CN1CCC(NC(=O)c2cc(Cl)cc3[nH]cnc23)CC1 |
CHEMBL18701 | CCCCOc1cc(CC2CNC(=O)N2)ccc1OC |
CHEMBL18702 | CCNCC(=O)Nc1cccc2c1CN(C)CC2c1ccc(Cl)cc1 |
CHEMBL18703 | CCOC(=O)CCCOc1cccc(OCc2ccc3ccccc3n2)c1 |
CHEMBL18788 | c1ccc(CCCCOc2ccc(-c3nnn(CCCCCCc4nnn[nH]4)n3)cc2)cc1 |
CHEMBL18789 | COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(C(C)C)cc1 |
CHEMBL18540 | C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1 |
CHEMBL18541 | COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(F)cc1 |
CHEMBL1163496 | CCN(C(=O)NCc1ccccc1F)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1 |
CHEMBL18285 | CCCN(CC1CC1)c1nc(C)nc2c1sc(=S)n2-c1ccc(C(C)C)cc1Br |
CHEMBL18286 | COC(=O)c1oc(C(C)(C)C)cc1NC(=O)Nc1ccc(F)cc1 |
CHEMBL18480 | COc1ccc(-c2nc(SC(F)(F)C(Br)Br)[nH]c2-c2ccc(OC)cc2)cc1 |
CHEMBL4434690 | C=CCN1C(=O)[C@@H]2SS[C@H]1C(=O)N2Cc1ccccc1 |
CHEMBL4434691 | COc1ccc(C(=O)N2CC(=O)N(Cc3ccncc3)[C@@H](CCc3ccccc3)C2)cc1 |
CHEMBL4434692 | CN(CCOc1cc(COc2cccc(Cl)c2)on1)CC1CC1.Cl |
CHEMBL4434693 | O=C(NCCOCc1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 |
CHEMBL4434694 | COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(Cl)c1C(N)=O |
CHEMBL4434695 | NCC(=O)NCCc1ccccc1 |
CHEMBL4434696 | COc1cc2c(c(OC)c1OC)CCN1C(=O)c3c(ccc(O)c3O)C[C@@H]21 |
CHEMBL4434697 | O=C(C(c1ccccc1)c1ccccc1)N(CCc1csc2nc(-c3ccc4ccccc4c3)cn12)Cc1ccco1 |
CHEMBL4434698 | Nc1ncccc1C=C1c2ccccc2-c2ccc([N+](=O)[O-])cc21 |
CHEMBL18481 | NCC(O)/C1=C/CCCCCC1 |
CHEMBL18482 | CC(/N=c1\c(O)c(O)\c1=N/c1cccc2cccnc12)C(C)(C)C |
CHEMBL18217 | O=C(O)C(O)COc1nsnc1N1CCOCC1 |
CHEMBL18219 | CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OC)cc2)[C@H]1O |
CHEMBL18770 | COC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1ccccc1Cl |
CHEMBL18920 | CCNC(=O)NC(=O)C[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-] |
CHEMBL18921 | C[Si](C)(C)OC1(C#N)CCCCCCCCCC1 |
CHEMBL18922 | c1cc(CSc2ccc3ccccc3n2)cc(-c2nnn(CCCCc3nnn[nH]3)n2)c1 |
CHEMBL18923 | N#Cc1ccc(Nc2c(NC3CCCCCC3)c(=O)c2=O)cc1 |
CHEMBL18924 | CCCCN(CCCC)CC(O)c1cc(/C=C/c2ccc(C(F)(F)F)cc2)nc(/C=C/c2ccc(C(F)(F)F)cc2)c1 |
CHEMBL18790 | CC1(OCC(F)(F)F)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1 |
CHEMBL18792 | CCc1ccccc1-c1n[nH]c(-c2ccc(OC)c(OC)c2)n1 |
CHEMBL18879 | C=CC(C)(C)c1[nH]c2ccccc2c1C1=C(O)C(O)=C(c2c[nH]c3c(CC=C(C)C)cccc23)C(=O)C1=O |
CHEMBL18880 | C(=C(/c1ccccc1)C1CCN(CCc2ccccc2)CC1)\c1ccccc1 |
CHEMBL18287 | CCCCc1nn(-c2ccccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL18288 | N=C(N)c1ccc(NC(=O)c2ccc3c(c2)NC(CC(=O)O)C(=O)N(CCc2ccccc2)C3)cc1 |
CHEMBL18372 | CN(CCCCCCN1CCCCC1)CCSSCCN(C)CCCCCCN1CCCCC1 |
CHEMBL18373 | CC(C)S(=O)(=O)c1c(O)n(Cc2ccccc2)c(=O)c2ccccc12 |
CHEMBL18220 | N#CCCOC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21 |
CHEMBL18221 | CCCCC/C(O)=C\C/C=C\C/C=C\C=C\CCCCC(=O)O |
CHEMBL18222 | c1ccc(CCN2CCC(Cc3ccccc3)CC2)cc1 |
CHEMBL18305 | CCOC(=O)Nc1cccc2c1CN(C)CC2c1ccccc1 |
CHEMBL18306 | CN1CC=C(c2ccncc2F)CC1 |
CHEMBL18307 | CN(c1ccccc1)c1cc(NCc2cccs2)c(S(=O)(=O)[O-])cc1S(N)(=O)=O.[Na+] |
CHEMBL18925 | Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3F)cnc2n1 |
CHEMBL18589 | COc1cc(-c2nn[nH]n2)ccc1COc1cccc(OCc2ccc3ccccc3n2)c1 |
CHEMBL18590 | CCCN(CC1CC1)c1nc(C)nc2c1sc(=O)n2-c1c(C)cc(C)cc1C |
CHEMBL18591 | O=C(O)C1=NCCC1 |
CHEMBL18592 | c1ccc(CCN2CCC(=C(c3ccccc3)c3ccccc3)CC2)cc1 |
CHEMBL18794 | CCNCCCNCCCCNCCCNCC |
CHEMBL18795 | O=C(Cc1ccccc1)NCCCCCCNCCSSCCNCCCCCCNC(=O)Cc1ccccc1 |
CHEMBL18796 | CC1(O)OC(=O)C(Oc2ccc(F)c(F)c2)=C1c1ccc(S(C)(=O)=O)cc1 |
CHEMBL18797 | CSc1ccc(/C=C2/C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1 |
CHEMBL18886 | C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@@H](Cc3ccccc3)C(=O)OC)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 |
CHEMBL18374 | COC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2CC/C3=N\O)C1=O |
CHEMBL18375 | [O-][S+](CCC(F)(F)C(F)(F)F)c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 |
CHEMBL18376 | COc1ccc(Cc2oc3c(Cl)cc(CCCO)c(O)c3c2C)cc1 |
CHEMBL18457 | COc1ccc([C@@H]2Sc3ccccc3N(CC(=O)O)C(=O)[C@@H]2OC(C)=O)cc1 |
CHEMBL18458 | CCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1 |
CHEMBL18308 | Cc1ccc(C2CN(C)Cc3c(N)cccc32)cc1 |
CHEMBL18310 | COc1ccc(-c2nc(S(=O)(=O)C(F)(F)F)[nH]c2-c2ccc(OC)cc2)cc1 |
CHEMBL18391 | N=C(N)c1ccc(C2=NOC(CC(=O)NC[C@H](NS(=O)(=O)c3ccc(Br)cc3)C(=O)O)C2)cc1.O=C(O)C(F)(F)F |
CHEMBL18392 | Cc1ccccc1-c1nc(N(C(N)=O)c2c(F)cccc2F)c2ncn(C)c2n1 |
CHEMBL18594 | NCC(O)C1CC=CCC1 |
CHEMBL18683 | O=S(=O)(c1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)[nH]1)C(F)(F)C(F)F |
CHEMBL18684 | CC(/N=c1\c(O)c(O)\c1=N/c1ccc(C#N)cc1)c1ccc([N+](=O)[O-])cc1 |
CHEMBL4434802 | N[C@@]1(C(=O)O)CN(C[C@@H]2CCCCN2)C[C@@H]1CCCB(O)O |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.