ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4942174 | CCn1nc(C(=O)Nc2cccc(OC)c2)cc1-c1cc(C)sc1C | [C][C][N][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Ring1][S][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C] | n17nc6cc18.c15cccc4c1.c18cc(C)sc1C.C36=O.CC7.N35.O4C |
CHEMBL4942175 | COc1ccc(NC(=O)CN2CCN(c3ccccc3F)C2=O)cc1Cl | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][N][=O][C][=C][Ring2][Ring1][#Branch1][Cl] | c15ccc6cc1Cl.N17CCN8C1=O.c18ccccc1F.C4(=O)C7.CO5.N46 |
CHEMBL4942177 | Cc1oc(-c2ccsc2)nc1CN1CCn2ncnc2C1 | [C][C][O][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][C][=Ring1][#Branch2][C][N][C][C][N][N][=C][N][=C][Ring1][Branch1][C][Ring1][=Branch2] | N13CCn2ncnc2C1.Cc1oc5nc14.c15ccsc1.C34 |
CHEMBL1365707 | CCN(CCn1cccn1)Cc1c[nH]nc1-c1ccc(OC)cc1F | [C][C][N][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][F] | c18ccc2cc1F.c17c[nH]nc18.n16cccn1.N345.C4C6.CC3.C57.O2C |
CHEMBL1365708 | Cn1c(=O)n(C)c2cc(CNc3ccc(N4CCOCC4)c(C(=O)O)c3)ccc21 | [C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][Branch2][Ring1][N][C][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#C][=C][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][N] | Cn1c(=O)n(C)c2cc9ccc21.c16ccc7c8c1.N17CCOCC1.C8(=O)O.C59.N56 |
CHEMBL1367413 | CCN(CCCNC(=O)c1nn(-c2ccc(OC)c(Cl)c2)c(=O)c2c1c1ccccc1n2C)c1cccc(C)c1 | [C][C][N][Branch2][Ring2][P][C][C][C][N][C][=Branch1][C][=O][C][=N][N][Branch1][S][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | c19nn%10c(=O)c2c1c1ccccc1n2C.c1%10ccc4c(Cl)c1.c18cccc(C)c1.C6CC7.N568.C39=O.CC5.N37.O4C |
CHEMBL1367414 | CCc1ccc(OCCCC(=O)NCc2ccco2)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][C][O][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] | c18ccc5cc1.C4CCC3=O.c17ccco1.CC8.O45.N36.C67 |
CHEMBL1367415 | COc1ccccc1CN1Cc2cccc3c2[C@@H](CC1=O)[C@H](O)[C@H](O)C3 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][=Branch1][C][C][Ring1][O][=O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Ring1][O] | N15Cc2cccc3c2C(CC1=O)C(O)C(O)C3.c14ccccc16.CO4.C56 |
CHEMBL4942251 | O=C(O)C1CN(c2nc3c(F)cccc3s2)C1 | [O][=C][Branch1][C][O][C][C][N][Branch1][P][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][Ring1][=C] | c14nc2c(F)cccc2s1.C15CN4C1.O=C5O |
CHEMBL4942253 | Cc1noc(C)c1N(C)C(=O)c1csc(Cc2cccc(F)c2)n1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][S][C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring1][=N] | Cc1noc(C)c14.c17cccc(F)c1.c15csc6n1.N34C.C35=O.C67 |
CHEMBL4942254 | CC(C)(C)c1ccc(OC(=O)NC(C(F)(F)F)C(F)(F)F)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][Ring1] | C5(C(F)(F)F)C(F)(F)F.c16ccc4cc1.CC6(C)C.C23=O.O24.N35 |
CHEMBL4942255 | CCN1CCN(C(=O)CN2C(=O)COc3ccc(C(=O)COc4ccc(Cl)cc4F)cc32)CC1 | [C][C][N][C][C][N][Branch2][Ring2][=C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][C][Ring2][Ring1][S] | C5(=O)CN1C(=O)COc2ccc9cc21.c17ccc(Cl)cc1F.N18CCN5CC1.C9(=O)C6.CC8.O67 |
CHEMBL1367419 | Cc1ccc(OCC(=O)Nc2ccc(CN3CCOCC3)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N][C][=C][Ring2][Ring1][Branch2] | Cc1ccc6cc1.c18ccc9cc1.N17CCOCC1.C5C4=O.O56.N48.C79 |
CHEMBL4942313 | C=CCN1CC[C@H](N(C)c2nccc(OC)n2)C1=O | [C][=C][C][N][C][C][C@H1][Branch1][P][N][Branch1][C][C][C][=N][C][=C][C][Branch1][Ring1][O][C][=N][Ring1][Branch2][C][Ring1][#C][=O] | N16CCC5C1=O.c14nccc3n1.C=CC6.N45C.O3C |
CHEMBL4942314 | COC[C@H]1CCCN1C(=O)Cn1nc(C)c(C)c1C | [C][O][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C] | n14nc(C)c(C)c1C.C15CCCN12.C2(=O)C4.CO3.C35 |
CHEMBL4942316 | CC(C)CN(CC(=O)N(CCc1ccccc1)Cc1ccco1)C(=O)Cc1ccccc1 | [C][C][Branch1][C][C][C][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c19ccccc1.c1%10ccccc1.c18ccco1.CC(C)C4.C5C2=O.C3(=O)C%10.N345.N267.C6C9.C78 |
CHEMBL4942317 | CC1(C)C(NCC2CCS(=O)(=O)C2)CC1OCc1ccccc1 | [C][C][Branch1][C][C][C][Branch1][S][N][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][C][Ring1][=C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC1(C)C4CC16.C17CCS(=O)(=O)C1.c18ccccc1.N56.C57.O34.C38 |
CHEMBL1369434 | CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1)C1CCCCC1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][C][C][C][C][Ring1][=Branch1] | c15ccc(Br)cc1.C16CCCCC1.CS4(=O)=O.C3C2=O.N346.N25 |
CHEMBL1369435 | Cc1c(NC(=O)c2cc(-c3ccc(F)cc3)on2)c(=O)n(-c2ccccc2)n1C | [C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][N][=Ring1][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][O][C] | Cc1c5c(=O)n7n1C.c18ccc(F)cc1.c16cc8on1.c17ccccc1.C46=O.N45 |
CHEMBL1369437 | COc1ccccc1C(=O)NCC(=O)Nc1ccc2c(c1)OCO2 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c17ccc2c(c1)OCO2.c15ccccc18.C6C4=O.C38=O.CO5.N36.N47 |
CHEMBL4942377 | Cc1cc(C(=O)NCc2cccnc2N2CCOCC2)no1 | [C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=N][O][Ring2][Ring1][Branch1] | c17cccnc15.Cc1cc6no1.N15CCOCC1.C36=O.N34.C47 |
CHEMBL4942379 | CCn1nc(CC(C)C)cc1C(=O)NCCc1cn2cccnc2n1 | [C][C][N][N][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2] | c18cn2cccnc2n1.n16nc7cc15.C7C(C)C.C35=O.C4C8.CC6.N34 |
CHEMBL4942380 | Cc1cccc(-c2nc3cc(Cl)ccc3cc2CN(CCCN2CCCC2=O)C(=O)c2csc(C)n2)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][#C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C][N][Branch1][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][=C][Ring2][Ring2][Ring2] | c1%10nc2cc(Cl)ccc2cc19.Cc1cccc%10c1.N18CCCC1=O.c17csc(C)n1.C6CC8.N456.C47=O.C59 |
CHEMBL4942381 | O=S(=O)(NCc1cccc2c1OCO2)c1ccc(CC(F)(F)F)cc1 | [O][=S][=Branch1][C][=O][Branch1][S][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][C][=C][C][=C][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | O=S4(=O)c1ccc6cc1.c15cccc2c1OCO2.C6C(F)(F)F.N34.C35 |
CHEMBL4942382 | OCC1(CNc2cc3c(nn2)-c2ccccc2CCC3)CCOCC1 | [O][C][C][Branch2][Ring1][#Branch2][C][N][C][=C][C][=C][Branch1][Branch1][N][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][=N][C][C][O][C][C][Ring2][Ring1][#Branch1] | c15cc2c(nn1)-c1ccccc1CCC2.C167CCOCC1.OC6.C47.N45 |
CHEMBL4942383 | C[C@H]1CN(C(=O)NCc2ccccc2Br)CCCO1 | [C][C@H1][C][N][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][C][C][O][Ring2][Ring1][C] | CC1CN3CCCO1.c16ccccc1Br.C34=O.N45.C56 |
CHEMBL1369438 | COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NCCCN4CCCC4=O)ccc3c2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=S][NH1][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][=C][C][=C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][=C] | n1%10c(=S)[nH]c2cc8ccc2c1=O.c16ccc%10cc1.N19CCCC1=O.C7CC9.C58=O.CO6.N57 |
CHEMBL1369439 | O=C(NC1CCN(C(S)=NCc2ccco2)CC1)c1ccc(F)cc1 | [O][=C][Branch2][Ring1][=Branch2][N][C][C][C][N][Branch1][=C][C][Branch1][C][S][=N][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][#C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C14CCN(C(S)=NC6)CC1.c15ccc(F)cc1.c16ccco1.O=C35.N34 |
CHEMBL1371738 | O=C(NCCCn1ccnc1)c1cn(Cc2ccc(F)cc2)nn1 | [O][=C][Branch1][N][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=N][Ring1][=N] | c18ccc(F)cc1.c15cn7nn1.n16ccnc1.C4CC6.O=C35.N34.C78 |
CHEMBL4942436 | Cc1ccc(CNC(=O)N2CC(O)(C(F)(F)F)C2)nc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=Branch2][N][=C][Ring2][Ring1][Ring1] | Cc1ccc6nc1.N14CC7(O)C1.C7(F)(F)F.C34=O.C56.N35 |
CHEMBL4942437 | Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCC1CCN(C(=O)c2cc3ccccc3o2)CC1 | [C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][P] | c18cc2ccccc2o1.Cn1nc%10cc17.c1%10ccc(F)cc1.C19CCN5CC1.C47=O.C58=O.N46.C69 |
CHEMBL4942438 | O=C1c2ccccc2[C@](O)(c2ccccc2)N1C1CCCC1 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][S][C][C][C][C][C][Ring1][Branch1] | O=C1c2ccccc2C(O)(c2ccccc2)N13.C13CCCC1 |
CHEMBL4942439 | Cc1c2c(n(Cc3ccc(F)c(F)c3)c1C(=O)NCc1ccncc1)CCCC2 | [C][C][C][=C][Branch2][Ring2][Ring2][N][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=Ring1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][C][Ring2][Ring1][O] | Cc1c2c(n7c16)CCCC2.c18ccc(F)c(F)c1.c19ccncc1.C46=O.C78.N45.C59 |
CHEMBL4942440 | O=C1CCCCCN1CCC(=O)N1CCc2c(Cl)cccc2C1 | [O][=C][C][C][C][C][C][N][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][Ring1][O] | N13CCc2c(Cl)cccc2C1.O=C1CCCCCN14.C4CC3=O |
CHEMBL4942441 | CN(Cc1nccn1C)Cc1nnnn1CC(F)(F)F | [C][N][Branch1][#Branch2][C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][=N][N][=N][N][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F] | c15nccn1C.c16nnnn14.C4C(F)(F)F.CN23.C25.C36 |
CHEMBL1371739 | Cc1cc(NC(=O)C(C)SCC(=O)OC(C)C(=O)Nc2ccc(F)cc2Cl)no1 | [C][C][=C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][=N][O][Ring2][Ring1][N] | c1%10ccc(F)cc1Cl.Cc1cc9no1.C4(=O)C7C.C6(C)C5=O.C8C3=O.N49.S78.O36.N5%10 |
CHEMBL1371743 | O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1 | [O][=C][Branch1][Branch1][N][C][C][Cl][C][C][C][=C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][O][Ring1][=N] | C16Cc2c(ccc3ccccc23)O1.O=C46.C5CCl.N45 |
CHEMBL1365324 | Cn1c(COc2ccc(Cl)cc2)nc2ccccc2c1=O | [C][N][C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O] | Cn1c5nc2ccccc2c1=O.c14ccc(Cl)cc1.C35.O34 |
CHEMBL1365325 | Nc1nc(CN2CCC(Cc3ccccc3)CC2)nc(Nc2ccccc2)n1 | [N][C][=N][C][Branch2][Ring1][Branch1][C][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][O] | Nc1nc5nc7n1.N14CCC8CC1.c19ccccc1.c16ccccc1.C47.C89.N56 |
CHEMBL1365326 | CN(CCC#N)C(=O)CC(Cc1ccccc1)C1CCOC(C)(C)C1 | [C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2] | C14CCOC(C)(C)C1.C2(=O)CC4C5.c15ccccc1.C3CC#N.CN23 |
CHEMBL4942514 | O=S(=O)(CCC1CCCC1)N1CCCC[C@H]1c1ncc[nH]1 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][Branch1][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=N][C][=C][NH1][Ring1][Branch1] | N12CCCCC14.O=S2(=O)CC3.C13CCCC1.c14ncc[nH]1 |
CHEMBL4942515 | CC(C)[C@H](C)N(Cc1cnc2ncccn12)C1CC1 | [C][C][Branch1][C][C][C@H1][Branch1][C][C][N][Branch1][#C][C][C][=C][N][=C][N][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c16cnc2ncccn12.CC(C)C3C.N345.C15CC1.C46 |
CHEMBL1365327 | CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)c3ccccc3)cc21 | [C][C][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][#Branch2] | n18c(=O)n9c2cc5c6cc21.c17ccccc1.N15CCCC1.C47=O.CC8.C9C.N46 |
CHEMBL1365329 | O=C(OCc1nnc(-c2ccc(Cl)cc2)o1)c1ccncc1 | [O][=C][Branch2][Ring1][#Branch1][O][C][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | c17ccc(Cl)cc1.c16nnc7o1.c15ccncc1.O=C35.O34.C46 |
CHEMBL1365330 | CCOc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCCOC)c(=O)c3c2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][NH1][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][O][C][C][=Branch1][C][=O][C][Ring1][=C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][N] | S9(=O)(=O)c1ccc2[nH]cc%11c(=O)c2c1.c17ccc%10cc1.C4%11=O.C8C6.CC5.O57.N9%10.N48.O6C |
CHEMBL4942579 | CC1CCCC(OCC(=O)NCCc2nnc[nH]2)C1 | [C][C][C][C][C][C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][C][C][=N][N][=C][NH1][Ring1][Branch1][C][Ring2][Ring1][C] | CC1CCCC5C1.c17nnc[nH]1.C4C3=O.C6C7.O45.N36 |
CHEMBL4942580 | O=C(C1CC=CCC1c1nc2ccccc2s1)N1CCN(c2ccccc2)CC1 | [O][=C][Branch2][Ring1][=Branch1][C][C][C][=C][C][C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | c16nc2ccccc2s1.C15CC=CCC16.N13CCN4CC1.c14ccccc1.O=C35 |
CHEMBL4942581 | Cc1cnn(C)c1C(=O)Nc1nc(-c2cccs2)cs1 | [C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][S][Ring1][#Branch2] | Cc1cnn(C)c15.c14nc6cs1.c16cccs1.C35=O.N34 |
CHEMBL4942582 | CC(On1nnc2ccc(Cl)cc21)C(=O)N1c2ccccc2CC1C | [C][C][Branch2][Ring1][C][O][N][N][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C] | O4n1nnc2ccc(Cl)cc21.N13c2ccccc2CC1C.CC4C3=O |
CHEMBL4942583 | Cc1ccc([C@H]2CN(C3CCOCC3)C[C@@H]2NS(=O)(=O)C2CC2)o1 | [C][C][=C][C][=C][Branch2][Ring1][#C][C@H1][C][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][C@@H1][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][O][Ring2][Ring1][#Branch1] | C17CN5CC16.Cc1ccc7o1.C15CCOCC1.S4(=O)(=O)C1CC1.N46 |
CHEMBL4942584 | CCCN1C(=O)N[C@@H](CC(=O)N(C)CCc2c(C)n[nH]c2C)C1=O | [C][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][C][Ring2][Ring1][Ring2][=O] | N15C(=O)NC6C1=O.c17c(C)n[nH]c1C.C6C3=O.CCC5.N34C.C4C7 |
CHEMBL1367157 | O=C(Cc1ccccc1)Nc1ccccc1C(=O)Nc1ccc(C(=O)O)cc1 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2] | c14ccccc16.c15ccc7cc1.c18ccccc1.O=C2C8.C36=O.C7(=O)O.N24.N35 |
CHEMBL1367158 | CN(C)C(=O)c1cc(C(=O)c2ccc(C(F)(F)F)cc2)c[nH]1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=C][NH1][Ring1][P] | c16ccc7cc1.c14cc5c[nH]1.C7(F)(F)F.CN3C.C34=O.C56=O |
CHEMBL1367159 | Oc1ccc2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 | [O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][Branch1][C][O][C][Ring1][S] | Oc1ccc2c(c1)OC3C(O)C2.c13ccc(O)c(O)c1 |
CHEMBL1367160 | COc1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(Br)ccc3n2C)c1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][=N][C][=C][Branch1][#Branch2][C][#C][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][Ring1][P][C][=C][Ring2][Ring1][#Branch2] | c16c(C#Cc2ccsc2)c2cc(Br)ccc2n1C.c14cc5cc6c1.CO4.O5C |
CHEMBL1367162 | Cc1nc(-c2ccc(F)cc2)sc1CCNC(=O)Cc1ccc(F)cc1 | [C][C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][C][=Ring1][N][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1nc7sc15.c17ccc(F)cc1.c16ccc(F)cc1.C3(=O)C6.C5C4.N34 |
CHEMBL1367163 | Cc1cc(C)c2c(=O)n(CC(=O)N3CCC(Cc4ccccc4)CC3)sc2n1 | [C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][S][C][Ring2][Ring1][=Branch1][=N][Ring2][Ring1][O] | Cc1cc(C)c2c(=O)n6sc2n1.N15CCC7CC1.c18ccccc1.C6C5=O.C78 |
CHEMBL1367164 | Cc1cccn2c(=O)nc(SCC(=O)N3CCOCC3)nc12 | [C][C][=C][C][=C][N][C][=Branch1][C][=O][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring2][Ring1][Branch1][Ring1][P] | Cc1cccn2c(=O)nc6nc12.N14CCOCC1.C5C4=O.S56 |
CHEMBL4942698 | C/C=C(\C)CN1CCN(C(=O)OCC)CC1 | [C][/C][=C][Branch1][C][\C][C][N][C][C][N][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][C][Ring1][O] | N15CCN3CC1.C=6(C)C5.C23=O.CC=6.O24.C4C |
CHEMBL4942700 | CCOc1ccc(NC(=O)Cn2c(N3CCOCC3)nc3cc(C)n(C)c3c2=O)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][C][=C][Branch1][C][C][N][Branch1][C][C][C][=Ring1][#Branch1][C][Ring1][P][=O][C][=C][Ring2][Ring1][N] | n19c7nc2cc(C)n(C)c2c1=O.c16ccc8cc1.N17CCOCC1.C4(=O)C9.CC5.O56.N48 |
CHEMBL1369176 | O=C(CNC(=O)c1ccc2c(c1)OCCO2)N=Nc1c(O)[nH]c2ccccc12 | [O][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][=N][C][=C][Branch1][C][O][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | O=C(C4)N=Nc1c(O)[nH]c2ccccc12.c15ccc2c(c1)OCCO2.C35=O.N34 |
CHEMBL1369177 | Cn1nc(OCc2ccccc2)ccc1=O | [C][N][N][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring1][=C][=O] | Cn1nc4ccc1=O.c15ccccc1.O34.C35 |
CHEMBL1369178 | CCOc1ccccc1NC(=O)c1c(NCc2cccs2)sc2c1CCC(C)C2 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][S][C][=C][Ring1][N][C][C][C][Branch1][C][C][C][Ring1][#Branch1] | c19c7sc2c1CCC(C)C2.c15ccccc18.c1%10cccs1.C39=O.CC4.O45.N38.N67.C6%10 |
CHEMBL1369304 | COc1ccc(S(=O)(=O)N2CCN(c3ccc4nnc(-c5ccc(F)cc5)n4n3)CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][O][C][C][=C][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][N][N][=Ring1][S][C][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#C] | c16ccc(S7(=O)=O)cc1.c18ccc2nnc9n2n1.N17CCN8CC1.c19ccc(F)cc1.CO6 |
CHEMBL4942784 | O=C(O)c1ccc2nc(-c3ccc4c(c3)CCC4)[nH]c2c1 | [O][=C][Branch1][C][O][C][=C][C][=C][N][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][NH1][C][Ring1][=C][=C][Ring2][Ring1][C] | c15ccc2nc6[nH]c2c1.c16ccc2c(c1)CCC2.O=C5O |
CHEMBL4942785 | Cc1c(CCNS(=O)(=O)c2cnc3c(cnn3C)c2)cnn1C | [C][C][=C][Branch2][Ring1][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][=C][Ring1][#Branch2][C][=N][N][Ring2][Ring1][Branch1][C] | S5(=O)(=O)c1cnc2c(cnn2C)c1.Cc1c6cnn1C.C6C4.N45 |
CHEMBL4942786 | O=C(NCc1cccnc1)N1CCC([C@H](O)C(F)(F)F)CC1 | [O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][Branch1][=N][C@H1][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][N] | N13CCC5CC1.c16cccnc1.C5(O)C(F)(F)F.O=C23.N24.C46 |
CHEMBL4942787 | Fc1ccc(-c2noc(-c3ccc(N4CCC5(CC4)OCCO5)nc3)n2)cc1 | [F][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=N][O][C][Branch2][Ring1][O][C][=C][C][=C][Branch1][P][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][=C][Ring1][S][=N][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O] | N16CCC2(CC1)OCCO2.Fc1ccc7cc1.c18ccc6nc1.c17noc8n1 |
CHEMBL1369305 | N#Cc1c2n(c3c(=O)n(Cc4ccc(Cl)cc4)cnc13)CCCC2 | [N][#C][C][=C][N][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][C][Ring2][Ring1][C][=Ring1][#C][C][C][C][C][Ring2][Ring1][Branch1] | N#Cc1c2n(c3c(=O)n5cnc13)CCCC2.c16ccc(Cl)cc1.C56 |
CHEMBL1369306 | CCOC(=O)c1sc2ncnc(N3CCN(C)CC3)c2c1C | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][=N][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring1][=N][C][=Ring1][S][C] | c17sc2ncnc6c2c1C.N16CCN(C)CC1.C47=O.CC5.O45 |
CHEMBL1369307 | COc1ccc(OC)c(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc(C(C)=O)cc3)=C2)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][#Branch2][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=N] | c15ccc6c(C2=NS(=O)(=O)N(C)C(C4=O)=C2)c1.c17ccc8cc1.C8(C)=O.CO5.O6C.N47 |
CHEMBL1369308 | CC(=O)N(C)c1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][=Branch1] | N18C(=O)c2ccccc2C1=O.c16ccc7cc1.C5(=O)CC8.CC4=O.N46C.N57 |
CHEMBL4942845 | CC(C)n1ccnc1C(=O)N1CC[C@H](OC(=O)N(C)C)C1 | [C][C][Branch1][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][O][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][O] | n17ccnc16.N13CCC5C1.CC7C.C36=O.C24=O.N4(C)C.O25 |
CHEMBL4942846 | Cc1nc(CNC(=O)c2cc(Br)co2)ccc1[C@H](C)O | [C][C][=N][C][Branch1][P][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][O][Ring1][=Branch1][=C][C][=C][Ring1][S][C@H1][Branch1][C][C][O] | Cc1nc6ccc17.c15cc(Br)co1.C35=O.C7(C)O.C46.N34 |
CHEMBL4942847 | O=C(Nc1nc(-c2ccccn2)cs1)[C@@H]1COc2ccccc2O1 | [O][=C][Branch2][Ring1][Ring1][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][S][Ring1][O][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C15COc2ccccc2O1.c14nc6cs1.c16ccccn1.O=C35.N34 |
CHEMBL1371807 | COCCOC(=O)c1c(C)n(C)c2ccc(OC(=O)c3c(OC)cccc3OC)cc12 | [C][O][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][O][C][C][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Ring1] | c1%11c(C)n(C)c2ccc8cc12.c1%12c9cccc1%10.C6C7.C4%11=O.C5%12=O.CO6.O47.O58.O9C.O%10C |
CHEMBL1371808 | CC(=O)CC(=O)Nc1ccc(C(N)=O)cc1 | [C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | c13ccc4cc1.CC(=O)CC2=O.C4(N)=O.N23 |
CHEMBL1371809 | CC1(C)Cc2nc(-c3ccccc3)nc(SCC(=O)N3CCCC3)c2CO1 | [C][C][Branch1][C][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][=C][S][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Branch1][C][O][Ring2][Ring1][#Branch2] | CC1(C)Cc2nc7nc6c2CO1.c17ccccc1.N14CCCC1.C5C4=O.S56 |
CHEMBL1371810 | CC(=O)c1ccc(N2CCCC2)c(F)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][N] | c14ccc3c(F)c1.N13CCCC1.CC4=O |
CHEMBL4942895 | CCc1nnc2ccc(N3CCC[C@H]3C3CCCC3)nn12 | [C][C][C][=N][N][=C][C][=C][C][Branch1][#C][N][C][C][C][C@H1][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][=N][N][Ring2][Ring1][Ring1][Ring1][S] | c15nnc2ccc4nn12.N14CCCC16.C16CCCC1.CC5 |
CHEMBL4942896 | O=C1C[C@H](c2cc(Cl)ccc2Cl)c2sc(N3CCCC3)nc2CN1 | [O][=C][C][C@H1][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][S][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=Ring1][#Branch2][C][N][Ring2][Ring1][#Branch1] | O=C1CC(c2cc(Cl)ccc2Cl)c2sc4nc2CN1.N14CCCC1 |
CHEMBL4942897 | O=C(c1cccc(CO)n1)N1CCC2(CC1)c1ccccc1C[C@@H]2O | [O][=C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][O][=N][Ring1][Branch2][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][O][O] | N13CCC2(CC1)c1ccccc1CC2O.c14cccc5n1.O=C34.C5O |
CHEMBL1371811 | CCC(=O)Nc1nnc(CCc2ccccc2)s1 | [C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N] | c14nnc5s1.c16ccccc1.CCC3=O.C5C6.N34 |
CHEMBL1371812 | O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1 | [O][=C][Branch2][Ring2][#Branch2][C][N][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | N13CCc2ccccc2C1.S5(=O)(=O)c1ccccc1.c16ccc(Cl)c7c1.O=C3C4.C7(F)(F)F.N456 |
CHEMBL1371813 | O=C(O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl | [O][=C][Branch1][C][O][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][S][Cl] | c14cc(S3(=O)=O)ccc1Cl.N13CCCCCC1.O=C4O |
CHEMBL1371814 | Cc1ccc(S(=O)(=O)n2nc(-c3ccc(Cl)cc3)nc2NCc2ccc(F)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring1][N][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=C] | Cc1ccc(S(=O)(=O)n2nc7nc25)cc1.c17ccc(Cl)cc1.c16ccc(F)cc1.N45.C46 |
CHEMBL4942959 | O=C1CCCN1c1ccc(NS(=O)(=O)c2cccnc2)cc1 | [O][=C][C][C][C][N][Ring1][Branch1][C][=C][C][=C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][S] | S3(=O)(=O)c1cccnc1.c15ccc4cc1.O=C1CCCN15.N34 |
CHEMBL4942960 | CN1CCN(CC2=Nc3ccccc3S(=O)(=O)N2)c2ccccc21 | [C][N][C][C][N][Branch2][Ring1][=Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | C4C1=Nc2ccccc2S(=O)(=O)N1.CN1CCN4c2ccccc21 |
CHEMBL4942961 | O=C(Nc1cc(-c2onc3c2CCCC3)ccc1Cl)C(F)(F)C(F)(F)C(F)(F)F | [O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][Branch1][=C][C][O][N][=C][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Cl][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F] | O=C4C(F)(F)C(F)(F)C(F)(F)F.c16onc2c1CCCC2.c15cc6ccc1Cl.N45 |
CHEMBL4942962 | COc1cccc(N2CCN(c3cc4n[nH]c(=O)n4cn3)CC2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][C][N][Branch1][P][C][=C][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=N][Ring1][#Branch2][C][C][Ring1][S][=C][Ring2][Ring1][=Branch1] | c16cc2n[nH]c(=O)n2cn1.c15cccc7c1.N17CCN6CC1.CO5 |
CHEMBL4942963 | CN1CCn2ccnc2C12CCN(C(=O)Nc1ccccc1F)CC2 | [C][N][C][C][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][=Branch2][C][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][S] | CN1CCn2ccnc2C12CCN3CC2.c15ccccc1F.C34=O.N45 |
CHEMBL1367692 | O=C(COc1ccc(Cl)cc1)NCC(c1ccco1)S(=O)(=O)c1ccc(Cl)cc1 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | C5C6S(=O)(=O)c1ccc(Cl)cc1.c14ccc(Cl)cc1.c16ccco1.O=C2C3.O34.N25 |
CHEMBL1367693 | CCCCc1ccc(NC(=O)N[C@H](C(=O)O)C(C)CC)cc1 | [C][C][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][=C][Ring2][Ring1][C] | C4(C(=O)O)C(C)CC.c16ccc5cc1.CCCC6.C23=O.N25.N34 |
CHEMBL1367695 | COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccncc3)CC2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch2][O][C] | c15ccc(S8(=O)=O)cc16.N18CCC9CC1.c1%10ccncc1.C49=O.CO5.N47.C7%10.O6C |
CHEMBL4943041 | CCO[C@@H](C)c1nc(CONC(=O)C(C)(C)C)cs1 | [C][C][O][C@@H1][Branch1][C][C][C][=N][C][Branch1][S][C][O][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][S][Ring1][=C] | O4NC(=O)C(C)(C)C.c15nc6cs1.C35C.CC2.O23.C46 |
CHEMBL4943042 | COc1ccc(-n2ncc3c(NCCNC(=O)c4ccccc4Cl)nc(C)nc32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][N][N][=C][C][=C][Branch2][Ring1][C][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=C][Branch1][C][C][N][=C][Ring2][Ring1][Ring2][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N] | n1%11ncc2c9nc(C)nc21.c16ccc%11cc1.c1%10ccccc1Cl.C7C8.C5%10=O.CO6.N79.N58 |
CHEMBL4943043 | CC1(CO)CCN(C(=O)Nc2ccccc2OC[C@H]2CCCCO2)CC1 | [C][C][Branch1][Ring1][C][O][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@H1][C][C][C][C][O][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch2] | CC19CCN3CC1.c17ccccc16.C18CCCCO1.C34=O.C9O.N47.O56.C58 |
CHEMBL4943044 | CC1(NC(=O)C2(N3CCCCC3)CCCCC2)CCC1 | [C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][N][C][C][C][Ring2][Ring1][Ring1] | C167CCCCC1.N16CCCCC1.CC15CCC1.C47=O.N45 |
CHEMBL4943045 | CCc1cc(C(=O)Nc2cc(Cl)ccc2OC)nc2ccnn12 | [C][C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=N][C][=C][C][=N][N][Ring2][Ring1][Branch1][Ring1][Branch1] | c17cc6nc2ccnn12.c15cc(Cl)ccc14.C36=O.CC7.N35.O4C |
CHEMBL1367696 | Cc1ccccc1CNC(=O)c1ccc(Cn2c(SCc3ccccc3)nc3cccnc32)cc1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][N][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][P][C][=C][Ring2][Ring1][Branch2] | n18c%12nc2cccnc21.Cc1ccccc19.c17ccc%10cc1.c1%11ccccc1.C47=O.C59.N45.C8%10.S6%12.C6%11 |
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