chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL12493 | C[S+]([O-])c1ccc2nc3sc(C(=O)O)cn3c(=O)c2c1 |
CHEMBL12494 | O=C(CCCc1ccccc1)NCCc1c[nH]cn1 |
CHEMBL12590 | CCCc1nc2c(n1Cc1ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)c(F)c1)C(=O)CCCC2 |
CHEMBL12431 | CN(Cc1ccccc1)Cc1ccn(-c2cc3nc(O)c(O)nc3cc2[N+](=O)[O-])c1 |
CHEMBL12513 | O=P(O)(O)Cc1cc(-c2ccc(Cl)cc2)cc2nc(O)c(O)nc12 |
CHEMBL12514 | C[C@]12CC[C@]3(C1)[C@H](CC2=O)C[C@@H](OC(=O)c1ccccc1)[C@@H]1[C@]3(C)CCC[C@@]1(C)C(=O)O |
CHEMBL12515 | CCCN(CCC)C1Cc2cccc3c2n(c(=O)n3C)C1 |
CHEMBL12536 | CCCCC/C=C\C/C=C\C(C)(C)/C=C\C/C=C\CCCC(=O)O |
CHEMBL12538 | Cc1c(C(=O)c2ccccc2)c2ccccc2n1CCN1CCOCC1 |
CHEMBL12539 | CCCCC[C@](C)(O)/C=C/C1[C@@H]2C[C@@H](O)[C@H]1C/C=C\CCCC(=O)O2 |
CHEMBL12540 | c1ccc2c(c1)[nH]c1ccncc12 |
CHEMBL12638 | CC12C=CC(=O)C=C1[C@H]1C[C@H]1C1C2CCC2(C)C1CCC21CCC(=O)O1 |
CHEMBL12639 | C=CCc1ccccc1OCC(O)CNC(C)COCC(C)OCC(C)OCC(C)N(CC(O)COc1ccccc1CC=C)CC(O)COc1ccccc1CC=C |
CHEMBL511 | COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 |
CHEMBL12474 | CN/C(S)=N/S(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1OC(F)(F)F |
CHEMBL12475 | CN/C(S)=N/S(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)cc(OC)c1OC |
CHEMBL12476 | CN1CCC=C(c2nc(N(C)C)no2)C1 |
CHEMBL12564 | Clc1cccc(N2CCN(CCCn3c4c(c5ccccc53)CCN(CCCc3cccnc3)C4)CC2)c1 |
CHEMBL12565 | O=NN(CCCl)C(=O)NC1C(O)CCCC1O |
CHEMBL12592 | CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1 |
CHEMBL12593 | O=C1NCCCN1 |
CHEMBL12594 | CON1CC/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O |
CHEMBL12693 | CCCCc1nc(CCCC)n(Cc2ccc(-n3c(F)ccc3-c3nn[nH]n3)cc2)n1 |
CHEMBL12516 | CCC1NC(C(=O)OC)Cc2c1[nH]c1ccc(O)cc21 |
CHEMBL506 | COc1cc(NC(C)CCCN)c2ncccc2c1 |
CHEMBL12613 | O=S(=O)(CS(=O)(=O)C(F)(F)F)c1cccc(C(F)(F)F)c1 |
CHEMBL12614 | CC1(C)C=C(n2ccccc2=O)c2cc(S(=O)(=O)NCCO)ccc2O1 |
CHEMBL12640 | CCCCCCCC/C=C\CCCCCCCC1=NN(c2ccc(Cl)cc2Cl)C(=O)C1 |
CHEMBL12642 | CCCCC[C@H](O)/C=C/C1[C@@H]2C[C@@H](O)[C@H]1C/C=C\CCCC(=O)O2 |
CHEMBL4559970 | CCN(C)c1ccc(CO)cc1 |
CHEMBL12731 | CCCCC[C@@H]1/C=C\C2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)O1 |
CHEMBL1163454 | COc1cccc(NC(=O)/C=C/c2ccc(O)c(O)c2)c1 |
CHEMBL12566 | Cc1c(C(=O)c2cccc3ccccc23)c2ccccc2n1CCN1CCOC(O)C1 |
CHEMBL12567 | COc1ccc2c(C(=O)O)cc(=O)oc2c1 |
CHEMBL12569 | CCCC(C)C(=O)[O-].[Na+] |
CHEMBL12657 | COC(=O)c1ccccc1OCC(O)CNCCNC(=O)Cc1ccccc1 |
CHEMBL12658 | COc1ccc(-c2coc3cc(OC)ccc3c2=O)cc1 |
CHEMBL12659 | CC1=C(C(O)CO)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)C(C(O)CO)=C3C |
CHEMBL12694 | CN(C)Cc1ccc(CSCC/N=C/NCCSCc2ccc(CN(C)C)o2)o1 |
CHEMBL12695 | CCCc1cc(O)cc(=O)o1 |
CHEMBL12696 | O=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(=O)Nc4ccc(Br)cc4)c3)cc21 |
CHEMBL1163450 | Br.O=C(NCCO)c1cc2c3ccccc3n(-c3ccc(F)cc3)c2cn1 |
CHEMBL12412 | COc1cc2cc(CO)c(CO)c(-c3ccnc(-n4ncc5ccccc5c4=O)c3)c2cc1OC |
CHEMBL12413 | CC(C)(C)NC(=O)[C@@H]1C[C@H](OCc2ccncc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |
CHEMBL12616 | COc1ccc(Cl)cc1C(=O)NCCc1ccc(OC)c(S(=O)(=O)/N=C(\S)NC2CCCCC2)c1 |
CHEMBL12710 | CCCCC/C=C(\c1ccc(O)cc1)c1ccc(OCCN2CCCC2)cc1 |
CHEMBL12711 | CCCCCCCCCCCCCC/C=C(/c1ccc(O)cc1)c1ccc(OCCN(CC)CC)cc1 |
CHEMBL12712 | NCc1ccccc1Cl |
CHEMBL4559980 | CN(C)C(=O)c1cccc(-c2ccc(C(N)=O)cc2)n1 |
CHEMBL4559981 | CC(=O)c1c(O)c([C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)c1O |
CHEMBL4559982 | COc1cc(N2CCC(C(N)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)c(Cl)cc1Cl |
CHEMBL4559983 | NCC1CCCN1CCc1ccccc1 |
CHEMBL4559984 | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](N)CCCCNC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC1=O |
CHEMBL12713 | O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1 |
CHEMBL12732 | CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)C(=O)NCCCc1ccccc1 |
CHEMBL12733 | CN(Cc1ccccc1)C(c1cccc2nc(O)c(O)nc12)P(=O)(O)O |
CHEMBL12734 | C=CCNC(=O)C(Cc1ccccc1)NC(C)=O |
CHEMBL12735 | NCc1cc(Cl)ccc1Cl |
CHEMBL12456 | O=C(NO)c1ccc2c(c1)Nc1ccccc1O2 |
CHEMBL12572 | CC(C)(C)c1cc(/C=C/c2n[nH]c(O)n2)cc(C(C)(C)C)c1O |
CHEMBL12573 | CC(C)c1ccccc1Sc1c(O)cc(-c2ccc(O)c(C(=O)O)c2)oc1=O |
CHEMBL12575 | COc1cccc(OC)c1CN1CCc2c([nH]c3ccccc23)C1 |
CHEMBL12665 | Nc1ccc(OC23CC4C5CC6CC4C(C2)C(C6)C5C3)cc1 |
CHEMBL12414 | C[C@H](NC(c1cccc2nc(O)c(O)nc12)P(=O)(O)O)c1cccc2ccccc12 |
CHEMBL12415 | O=NN(CCCl)C(=O)NC1CCCCCCCCCCC1 |
CHEMBL12416 | Fc1ccc(C(CCCN2CCc3c([nH]c4ccccc34)C2)c2ccc(F)cc2)cc1 |
CHEMBL12714 | CC(C)c1ccccc1Sc1c(O)cc(-c2cccc(Cl)c2)oc1=O |
CHEMBL12432 | CN/C(S)=N/S(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1OCCOC |
CHEMBL12433 | CCCn1ccccc1=O |
CHEMBL12434 | CC(C)Cc1ccc2nc3sc(C(=O)O)cn3c(=O)c2c1 |
CHEMBL12435 | CC(NC(=O)N(CCCl)N=O)C(=O)O |
CHEMBL12436 | CC(C)c1cccc(/N=N/c2ccc(C(=O)O)cc2)c1 |
CHEMBL12437 | O=C(O)CCc1c[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]c(CO)c(CC(=O)O)c4CCC(=O)O)c(CCC(=O)O)c3CC(=O)O)c(CC(=O)O)c2CCC(=O)O)c1CC(=O)O |
CHEMBL12457 | CCN1CCN(C(CN2CCN(CC(C)C(=O)c3ccccc3)CC2)c2ccc(F)cc2)CC1 |
CHEMBL12459 | O=C(CCCCc1ccccc1)NCCc1c[nH]cn1 |
CHEMBL12460 | Fc1ccc(C(c2ccc(F)cc2)N2CCN(CCCN3CCc4c([nH]c5ccccc45)C3)CC2)cc1 |
CHEMBL12390 | CN/C(S)=N/S(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1-c1ccccn1 |
CHEMBL12391 | CCC(=O)N(c1ccccc1)[C@H]1CCN(CCc2ccccc2)C[C@H]1C |
CHEMBL1163436 | CO[C@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(=CC[C@H]5C(C)(C)[C@H](OC(=O)CCl)CC[C@]45C)C[C@]3(C)CC[C@H]2C1(C)C |
CHEMBL12392 | NCc1ccc(F)cc1 |
CHEMBL12477 | CCC(=O)NC1Cc2cccc3ccc(OC)c(c23)C1 |
CHEMBL12478 | CCNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 |
CHEMBL12497 | CS(=O)(=O)O.O=C(c1ccc(-n2ccnc2)cc1)N1CCN(Cc2ccccc2)CC1 |
CHEMBL12498 | CCCCCS(=O)(=O)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1 |
CHEMBL12499 | CCCCCCCCCCCCCCCCOC[C@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)S1.[Cl-] |
CHEMBL1163447 | CCCCCCCCCCCCCCCCOC(=O)C[n+]1csc(CCO)c1C.[Cl-] |
CHEMBL1163438 | O=C1CCC(c2ccc(Cl)cc2)=NN1Cn1cncn1 |
CHEMBL12438 | CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1.[I-] |
CHEMBL12439 | CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1.[I-] |
CHEMBL12517 | O=S(=O)(CS(=O)(=O)C(F)(F)F)c1ccc(OC(F)(F)F)cc1 |
CHEMBL12518 | CCCCc1nc(Cc2ccc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2)n(CCCC)n1 |
CHEMBL12519 | O=NN(CCF)C(=O)NC1CSCSC1 |
CHEMBL12520 | CCOP(=O)(OCC)C(CCC(O)c1ccccc1)P(=O)(OCC)OCC |
CHEMBL12521 | CCCCCCCCCCCCCC[C@@]1(C(=O)OC)CO1 |
CHEMBL12542 | CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4nccc5ccccc45)CC3)CC2)cc1 |
CHEMBL12543 | CN1CCCC1=O |
CHEMBL12544 | COc1cc(NC(C)CCCN)c2ncccc2c1Oc1ccc(Cl)cc1Cl |
CHEMBL12545 | COc1ccc2cccc3c2c1C[C@@H](NC(C)=O)C3 |
CHEMBL12546 | O=P(O)(O)C(Nc1ccccc1)c1cccc2nc(O)c(O)nc12 |
CHEMBL12480 | CC(CN1CCN(CC(c2ccc(F)cc2)N2CCN(C)CC2)CC1)C(=O)c1ccc(Cl)cc1 |
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