ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4944399 | CC[C@]1(O)CCN(C(=O)c2nn(-c3cccc(F)c3)c3c2CCCC3)C1 | [C][C][C@][Branch1][C][O][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring1][N][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Branch2] | c15nn7c2c1CCCC2.C16(O)CCN4C1.c17cccc(F)c1.C45=O.CC6 |
CHEMBL1310362 | C=CCc1ccccc1OCC(O)CN1CCN(c2ccccc2F)CC1 | [C][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N] | c17ccccc14.N15CCN6CC1.c16ccccc1F.C3C(O)C5.C=CC7.O34 |
CHEMBL1310363 | COc1ccc(NC(=O)CN(C)C(=O)CNC(=O)c2cccs2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1] | c16ccc9cc1.c1%10cccs1.C3(=O)C7.C4(=O)C8.N47C.C5%10=O.CO6.N39.N58 |
CHEMBL4944462 | O=c1[nH]nc(C(F)(F)F)n1C[C@H]1CCCO1 | [O][=C][NH1][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1] | O=c1[nH]nc4n12.C13CCCO1.C4(F)(F)F.C23 |
CHEMBL4944464 | COc1ccc(CN2C(=O)COC[C@H]2C(=O)N2CCC(Cc3ccccc3)CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][C][=Branch1][C][=O][C][O][C][C@H1][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][=N] | N17C(=O)COCC16.c15ccc9cc1.N14CCC8CC1.c1%10ccccc1.C46=O.CO5.C79.C8%10 |
CHEMBL4944465 | Cc1ccc(-n2[nH]c(C(=O)N3CCN(C)C[C@H]3C(C)C)cc2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][S][N][NH1][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C@H1][Ring1][#Branch1][C][Branch1][C][C][C][=C][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2] | N14CCN(C)CC16.Cc1ccc7cc1.n17[nH]c5cc1=O.C45=O.C6(C)C |
CHEMBL1310365 | Cc1c(Br)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 | [C][C][=C][Branch1][C][Br][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1] | Cc1c(Br)c6nn14.C15CCCO1.C6(F)(F)F.C4C2=O.N23.C35 |
CHEMBL1310366 | CCOC(=O)c1sc(=S)n(C)c1NC(=O)c1ccccc1Cl | [C][C][O][C][=Branch1][C][=O][C][S][C][=Branch1][C][=S][N][Branch1][C][C][C][=Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c16sc(=S)n(C)c15.c17ccccc1Cl.C26=O.C37=O.CC4.O24.N35 |
CHEMBL1310377 | Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)N3CCN(C=O)CC3)c2C)cc1 | [C][C][=C][C][=C][Branch2][Ring2][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][Branch1][C][C][C][=C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][Ring1][C][=O][C][C][Ring1][Branch2][=C][Ring2][Ring1][C][C][C][=C][Ring2][Ring1][=C] | c16c(C)ccc(S5(=O)=O)c1C.Cc1ccc(S4(=O)=O)cc1.N15CCN(C=O)CC1.N46C |
CHEMBL1310378 | Cc1c(CCC#N)c(N2CCN(C3CCCCC3)CC2)n2c(nc3ccccc32)c1C#N | [C][C][C][Branch1][Branch1][C][C][C][#N][=C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][N][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Ring2][Ring1][=N][C][#N] | Cc1c6c4n2c(nc3ccccc32)c1C#N.N14CCN5CC1.C15CCCCC1.C6CC#N |
CHEMBL4944476 | COc1ccccc1C(=O)N(C)[C@@H](C)CS(C)(=O)=O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O] | c13ccccc15.C4(C)CS(C)(=O)=O.C25=O.N24C.CO3 |
CHEMBL4944477 | CN(CCN(C)c1nc(C2CCCCC2)ns1)C(=O)[C@H]1CCC(=O)N1 | [C][N][Branch2][Ring1][Branch2][C][C][N][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=N][S][Ring1][O][C][=Branch1][C][=O][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1] | c16nc8ns1.C18CCCCC1.C17CCC(=O)N1.CN34.C4C5.N56C.C37=O |
CHEMBL4944478 | COc1ccc(OC)c(NC(=O)CN2C(=O)COc3ccc(C(=O)N4CCCC4)cc32)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][Ring2][Ring1][C][=C][Ring2][Ring1][=C] | C5(=O)CN1C(=O)COc2ccc%10cc21.c17ccc8c9c1.N16CCCC1.C6%10=O.CO7.O8C.N59 |
CHEMBL1310379 | CCc1cc(-c2nnc(S)n2Cc2ccccc2)cs1 | [C][C][C][=C][C][Branch2][Ring1][Ring2][C][=N][N][=C][Branch1][C][S][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring2][Ring1][C] | c16nnc(S)n13.c14cc6cs1.c15ccccc1.CC4.C35 |
CHEMBL1306056 | Cc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCC(C)CC2)CC1 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][S] | N14CCN(S(=O)(=O)N2CCC(C)CC2)CC1.Cc1ccc(Cl)cc15.C3(=O)C4.N35 |
CHEMBL1306057 | CCOC(=O)CNC(=O)Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch1][P][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][S][=O] | n17cnc2c(nnn28)c1=O.c18cccc(Cl)c1.C3(=O)C6.C4(=O)C7.CC5.O35.N46 |
CHEMBL1306182 | Cc1ccccc1-c1nc(S(=O)(=O)c2ccc(Br)cc2)c(NCc2cccnc2)o1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring2][Ring1][#Branch1] | c16nc(S(=O)(=O)c2ccc(Br)cc2)c4o1.Cc1ccccc16.c15cccnc1.N34.C35 |
CHEMBL4944481 | CCCc1cc(CN(C)Cc2ccc3c(ccn3C)c2)n[nH]1 | [C][C][C][C][=C][C][Branch2][Ring1][#Branch1][C][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][#Branch1][C][=C][N][Ring1][Branch1][C][=C][Ring1][#Branch2][=N][NH1][Ring2][Ring1][Ring1] | c18ccc2c(ccn2C)c1.c16cc7n[nH]1.CCC6.N45C.C47.C58 |
CHEMBL4944482 | O=C(Nc1nc2cccc(Cl)c2o1)c1cccc(F)c1 | [O][=C][Branch2][Ring1][C][N][C][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c14nc2cccc(Cl)c2o1.c15cccc(F)c1.O=C35.N34 |
CHEMBL1306185 | COc1ccc(CN2CCNC(=O)C2CC(=O)N(Cc2nccn2C)C(C)C)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=N][C][=C][N][Ring1][Branch1][C][C][Branch1][C][C][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=C] | c14ccc%11c5c1.N16CCNC(=O)C19.c1%10nccn1C.C9C3=O.N378.C8(C)C.CO4.C6%11.C7%10.O5C |
CHEMBL1306186 | COc1ccc(C(=O)Nc2ccc[n+](-c3nc4ccccc4nc3[N-]S(=O)(=O)c3ccccc3)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][S][C][=Branch1][C][=O][N][C][=C][C][=C][N+1][Branch2][Ring1][#C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring2][Ring1] | c19ccc[n+](-c2nc3ccccc3nc28)c1.S7(=O)(=O)c1ccccc1.c16ccc%10cc1.C5%10=O.CO6.N59.[N-]78 |
CHEMBL3353788 | c1csc(-c2cc(-c3ccoc3)c3c(n2)-c2ccccc2CC3)c1 | [C][=C][S][C][Branch2][Ring1][S][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][C][=Branch1][Ring2][=N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O][=C][Ring2][Ring1][Branch2] | c14cc5c2c(n1)-c1ccccc1CC2.c1csc4c1.c15ccoc1 |
CHEMBL514746 | C=CC1(C)CCNc2c3c(-c4ccccc4)cc(C(F)(F)F)c(C#N)c3nn21 | [C][=C][C][Branch1][C][C][C][C][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][Ring1][C][#N][C][Ring2][Ring1][C][=N][N][Ring2][Ring1][Branch1][Ring2][Ring1][#Branch2] | C=CC1(C)CCNc2c3c6cc5c(C#N)c3nn21.c16ccccc1.C5(F)(F)F |
CHEMBL515172 | CCCCOc1ccc(-c2[nH]c3ccccc3c2C2=C(Br)C(=O)NC2=O)cc1 | [C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][N][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=C][Branch1][C][Br][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][#Branch1] | c16[nH]c2ccccc2c1C1=C(Br)C(=O)NC1=O.c15ccc6cc1.CCCC4.O45 |
CHEMBL515530 | COC1CC(c2ccccc2)=NN1/C(C)=N\OC(=O)c1ccc(C(F)(F)F)cc1 | [C][O][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][O][/C][Branch1][C][C][=N][\O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | C14CC(c2ccccc2)=NN1C(C)=NO3.c15ccc6cc1.C6(F)(F)F.C35=O.CO4 |
CHEMBL4944499 | Cc1nc(C)n(CCNc2nc3c(s2)c(C)nn3C)n1 | [C][C][N][=C][Branch1][C][C][N][Branch2][Ring1][=Branch1][C][C][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][Branch1][C][C][=N][N][Ring1][#Branch1][C][N][=Ring2][Ring1][Ring1] | c15nc2c(s1)c(C)nn2C.Cc1nc(C)n6n1.C6C4.N45 |
CHEMBL4944500 | O=C(Nc1ccccc1O)[C@H]1CC(=O)N(c2[nH]nc3cc(Br)ccc23)C1 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C][C][=Branch1][C][=O][N][Branch1][P][C][NH1][N][=C][C][=C][Branch1][C][Br][C][=C][C][=Ring1][#Branch2][Ring1][#Branch1][C][Ring1][S] | c17[nH]nc2cc(Br)ccc12.c15ccccc1O.C16CC(=O)N7C1.O=C46.N45 |
CHEMBL4944501 | Cc1cccnc1NC(=O)c1cc(O)ncn1 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=N][C][=N][Ring1][#Branch1] | Cc1cccnc13.c14cc(O)ncn1.C24=O.N23 |
CHEMBL4944502 | Cc1nc(C)c(C)c(N2CCC(NC(=O)c3cccnc3)CC2)n1 | [C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch2][N][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][#C][=N][Ring2][Ring1][#Branch1] | Cc1nc5c(C)c(C)n1.N15CCC6CC1.c17cccnc1.C47=O.N46 |
CHEMBL4944503 | CN1CCC(O)(CCNC(=O)[C@H](O)c2ccc3ccccc3c2)CC1 | [C][N][C][C][C][Branch1][C][O][Branch2][Ring1][#Branch2][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Branch2] | c17ccc2ccccc2c1.CN1CCC6(O)CC1.C4(=O)C7O.C6C5.N45 |
CHEMBL1876741 | CC(C)c1nnc(NC(=O)CCC(=O)Nc2ccccc2)s1 | [C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring1] | C3(=O)CCC4=O.c17nnc5s1.c16ccccc1.CC7C.N35.N46 |
CHEMBL1876742 | CC(=O)N1CCc2cc(S(=O)(=O)NCC(=O)NCc3ccc(F)cc3)ccc21 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][=Branch2] | N14CCc2cc(S8(=O)=O)ccc21.c19ccc(F)cc1.C6C5=O.CC4=O.N68.N57.C79 |
CHEMBL1206845 | COc1ccc(C(c2ccc(F)cc2)c2cc(C)cc(C)c2OCC(O)C[C@@H](O)CC(=O)O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][O][C][C][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][P] | C3C(O)CC(O)CC(=O)O.c18cc(C)cc(C)c15.c14ccc6cc1.c17ccc(F)cc1.C678.CO4.O35 |
CHEMBL4944522 | CCC(=O)N[C@@H](C)COc1ccccc1 | [C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc1.CCC2=O.C5(C)C3.N25.O34 |
CHEMBL4944523 | CCC(NS(=O)(=O)CCC1CCCO1)c1cccs1 | [C][C][C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1] | S3(=O)(=O)CC4.C14CCCO1.c15cccs1.CCC25.N23 |
CHEMBL1308266 | Cc1ccccc1-n1cc(C(=O)c2cc(Cl)ccc2O)cc(C#N)c1=O | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=C][Branch1][Ring1][C][#N][C][Ring2][Ring1][C][=O] | n15cc3cc(C#N)c1=O.c14cc(Cl)ccc1O.Cc1ccccc15.C34=O |
CHEMBL1308267 | CCOc1cc(C2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)c(Br)cc1OCC(=O)O | [C][C][O][C][=C][C][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][Br][C][=C][Ring2][Ring1][N][O][C][C][=Branch1][C][=O][O] | C19NC(=O)NC(c2ccccc2)=C1C8=O.c16cc9c(Br)cc17.c18ccccc1.C5C(=O)O.CC4.O46.O57 |
CHEMBL1308268 | COc1cc(S(=O)(=O)n2c(C)nc3ccccc32)ccc1F | [C][O][C][=C][C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring1][F] | c14cc(S(=O)(=O)n2c(C)nc3ccccc32)ccc1F.CO4 |
CHEMBL1308269 | CCn1c(S)nnc1C(C)NC(=O)c1ccccc1C | [C][C][N][C][Branch1][C][S][=N][N][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | n15c6nnc1S.c14ccccc1C.C36C.C24=O.CC5.N23 |
CHEMBL1308270 | Cc1cc(OCC(=O)NCCCn2ccnc2)c2c(C)c(C)c(=O)oc2c1 | [C][C][=C][C][Branch2][Ring1][C][O][C][C][=Branch1][C][=O][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][Ring1][=Branch2][=C][Ring2][Ring1][#Branch2] | Cc1cc5c2c(C)c(C)c(=O)oc2c1.n17ccnc1.C4C3=O.C6CC7.O45.N36 |
CHEMBL1308271 | CN(C)N1C(N)=C(C#N)C(c2ccc3c(c2)OCO3)C2=C1CC(C)(C)CC2=O | [C][N][Branch1][C][C][N][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][=O] | CN(C)N1C(N)=C(C#N)C4C2=C1CC(C)(C)CC2=O.c14ccc2c(c1)OCO2 |
CHEMBL1308272 | O=S(=O)(Nc1nc2ccccc2s1)c1cc(F)ccc1F | [O][=S][=Branch1][C][=O][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | O=S3(=O)c1cc(F)ccc1F.c14nc2ccccc2s1.N34 |
CHEMBL1310477 | CCOC(=O)Cc1csc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)n1 | [C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=N][Ring2][Ring1][Branch2] | N18C(=O)c2ccccc2C1=O.C5(=O)CCCCC8.c19csc7n1.C4(=O)C9.CC6.O46.N57 |
CHEMBL4944585 | C[C@@H](Cc1ccc(Br)cc1F)NC(=O)C1(O)CCC1 | [C][C@@H1][Branch1][=C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][N][C][=Branch1][C][=O][C][Branch1][C][O][C][C][C][Ring1][Branch1] | c15ccc(Br)cc1F.C14(O)CCC1.CC3C5.C24=O.N23 |
CHEMBL4944586 | CC(C)[C@@H](C(=O)N1CCn2nc(CCC(=O)O)cc2C1)c1ccccc1 | [C][C][Branch1][C][C][C@@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][N][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13CCn2nc4cc2C1.CC(C)C5C3=O.c15ccccc1.C4CC(=O)O |
CHEMBL4944587 | Cc1cc(C(=O)NC[C@]2(OCCO)CCOC2)c(C)o1 | [C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C@][Branch1][Branch1][O][C][C][O][C][C][O][C][Ring1][=Branch2][=C][Branch1][C][C][O][Ring2][Ring1][Ring1] | Cc1cc7c(C)o1.C148CCOC1.C37=O.C5CO.N36.C68.O45 |
CHEMBL1310478 | COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(C)o2)ccc1N1CCCC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=C][C][=C][Ring1][#C][N][C][C][C][C][Ring1][Branch1] | S5(=O)(=O)c1cc7ccc18.c14ccccc16.c19ccc(C)o1.N18CCCC1.C39=O.CO4.N56.N37 |
CHEMBL1310479 | COc1ccc(C2=Nn3c([n+](C)c4ccccc43)SC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][N][C][=Branch1][#C][=N+1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][S][C][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c15ccc(C2=Nn3c([n+](C)c4ccccc43)SC2)cc1.CO5 |
CHEMBL1310480 | Cc1cc(C(=O)COC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)c(C)n1Cc1ccco1 | [C][C][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Branch1][C][C][N][Ring2][Ring1][Branch2][C][C][=C][C][=C][O][Ring1][Branch1] | Cc1cc7c(C)n19.c18ccc(Cl)c(Cl)c1.c1%10ccco1.C7(=O)C5.C3(=O)C6.C48=O.O35.N46.C9%10 |
CHEMBL1310481 | COC(=O)c1cc(/C=C/c2ccccc2)on1 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][=N] | c14cc(C=5)on1.C=5c1ccccc1.C34=O.CO3 |
CHEMBL4944623 | Cc1cnn(CCNC(C)C(=O)NCC2COc3ccccc3O2)c1 | [C][C][C][=N][N][Branch2][Ring1][N][C][C][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=Ring2][Ring1][Branch2] | C19COc2ccccc2O1.Cc1cnn8c1.C6(C)C4=O.C8C5.N56.N47.C79 |
CHEMBL4944624 | CC(C)Oc1ccc(C2CCCC2NCC#N)cc1 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][N][C][C][C][C][C][Ring1][Branch1][N][C][C][#N][C][=C][Ring1][#C] | c14ccc7cc1.C17CCCC16.CC3C.C5C#N.O34.N56 |
CHEMBL4944625 | CC(=O)Nc1c(-c2ccccn2)nsc1C(=O)NCc1cccs1 | [C][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][S][C][=Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1] | c16c9nsc17.c19ccccn1.c18cccs1.CC3=O.C47=O.N36.N45.C58 |
CHEMBL4944626 | CC1CCC(C)N(C(=O)c2csc(S(=O)(=O)N3CCc4ccccc4C3)c2)C1 | [C][C][C][C][C][Branch1][C][C][N][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring2][Ring1][C][C][Ring2][Ring1][O] | N16CCc2ccccc2C1.c17csc(S6(=O)=O)c1.CC1CCC(C)N5C1.C57=O |
CHEMBL4944627 | CC(C)CNC(=O)[C@H](C)N(C)Cc1ccc(Cl)c(Cl)c1 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c16ccc(Cl)c(Cl)c1.C2(=O)C4C.CC(C)C3.N45C.N23.C56 |
CHEMBL1310482 | CN1CCC2(CC1)Nc1nc(SCc3ccc(Cl)cc3)nn1C1=C2CN(C)CC1 | [C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=N][C][Branch1][=C][S][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][N][Ring1][=C][C][=C][Ring2][Ring1][Ring2][C][N][Branch1][C][C][C][C][Ring1][#Branch1] | CN1CCC2(CC1)Nc1nc6nn1C1=C2CN(C)CC1.c15ccc(Cl)cc1.S46.C45 |
CHEMBL1310493 | O=C(CCNS(=O)(=O)c1cccs1)NCc1ccco1 | [O][=C][Branch2][Ring1][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][C][C][=C][C][=C][O][Ring1][Branch1] | S5(=O)(=O)c1cccs1.O=C2CC3.c16ccco1.N35.N24.C46 |
CHEMBL1306189 | COc1ccc(-c2csc3ncnc(N4CCN(c5ccccc5[N+](=O)[O-])CC4)c23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=C][S][C][=N][C][=N][C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][C][Ring1][#C][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=C] | c19csc2ncnc7c12.c18ccccc1[N+](=O)[O-].c16ccc9cc1.N17CCN8CC1.CO6 |
CHEMBL4944651 | CC(C)c1nnc(NC(=O)CN2CCC[C@H]2c2ccnn2C)s1 | [C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=N][N][Ring1][Branch1][C][S][Ring2][Ring1][Ring2] | c16nnc5s1.N14CCCC17.c17ccnn1C.C3(=O)C4.CC6C.N35 |
CHEMBL4944652 | COc1ccccc1Cn1cc(C(=O)NCCC(C)C)c(=O)c(C(=O)N(C)CCCN(C)C)c1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch1][C][C][C][=C][Ring2][Ring1][=Branch2] | n1%11cc9c(=O)c%10c1.c15ccccc13.C6CC(C)C.C7CC8.C29=O.C4%10=O.N47C.N8(C)C.CO5.C%113.N26 |
CHEMBL4944653 | CCN(CC)S(=O)(=O)c1ccc(C(=O)N(CC(C)C)CC(C)C)cc1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C][=C][Ring1][P] | S7(=O)(=O)c1ccc8cc1.C5C(C)C.C6C(C)C.N347.C28=O.N256.CC3.C4C |
CHEMBL4944654 | CCOc1ccc([C@@H](Nc2nc(C)cc(C)n2)c2cc(C)sc2NC(=O)c2ccccc2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C@@H1][Branch1][S][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C] | c17nc(C)cc(C)n1.c15ccc%10cc1.c1%11cc(C)sc18.c19ccccc1.C6%10%11.C39=O.CC4.O45.N67.N38 |
CHEMBL4944655 | COc1ccc(C)cc1S(=O)(=O)NC1Cc2ccccc2C1O | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][O] | c13ccc(C)cc1S4(=O)=O.C15Cc2ccccc2C1O.CO3.N45 |
CHEMBL4944656 | CCS(=O)(=O)c1c(S(=O)(=O)CC)c2c3ccccc3ccn2c1C(=O)c1ccc(Cl)cc1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][#Branch2][C][=Ring2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | CCS(=O)(=O)c1c(S(=O)(=O)CC)c2c3ccccc3ccn2c14.c15ccc(Cl)cc1.C45=O |
CHEMBL4944657 | CCN1CCN(c2nc3ncn(CC(=O)Nc4ccc(C(C)=O)cc4)c(=O)c3s2)CC1 | [C][C][N][C][C][N][Branch2][Ring2][O][C][=N][C][N][=C][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][=Ring2][Ring1][Ring2][S][Ring2][Ring1][#Branch1][C][C][Ring2][Ring1][=N] | c17nc2ncn%10c(=O)c2s1.N16CCN7CC1.c18ccc9cc1.C%10C5=O.C9(C)=O.CC6.N58 |
CHEMBL4944659 | Cc1nn(C)c(C)c1CC(=O)N(Cc1ccccn1)c1ccncc1 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1nn(C)c(C)c16.c15ccccn1.c14ccncc1.C6C2=O.N234.C35 |
CHEMBL4944660 | CCn1cc(CC(=O)NC23CCCC2N(c2nc(C)nc(N(C)C)n2)CC3)nn1 | [C][C][N][C][=C][Branch2][Ring2][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][N][Branch2][Ring1][Ring1][C][=N][C][Branch1][C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][#Branch2][C][C][Ring2][Ring1][C][N][=N][Ring2][Ring1][O] | C127CCCC1N5CC2.c15nc6nc(C)n1.n18cc9nn1.C9C4=O.N6(C)C.CC8.N47 |
CHEMBL4944661 | Cc1cc(C(=O)NC[C@H](O)Cc2ccccc2)oc1Br | [C][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring2][Ring1][C][Br] | Cc1cc5oc1Br.c16ccccc1.C4C(O)C6.C35=O.N34 |
CHEMBL4944662 | COC[C@H]1CCN(Cc2cn(-c3ccccc3C)nc2-c2ccc(OC)c(F)c2)C1 | [C][O][C][C@H1][C][C][N][Branch2][Ring2][Ring1][C][C][=C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][Ring1][N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2][C][Ring2][Ring1][O] | c1%10ccc5c(F)c1.c18cn9nc1%10.c19ccccc1C.C17CCN6C1.CO4.C47.C68.O5C |
CHEMBL4944663 | COc1ccc(Cl)cc1C(=O)[C@H]1CCCN(Cc2ccon2)C1 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][=Branch2][C][C][C][=C][O][N][=Ring1][Branch1][C][Ring1][N] | c13ccc(Cl)cc16.C15CCCN4C1.c17ccon1.C56=O.CO3.C47 |
CHEMBL4944664 | CCOC[C@H]1CCCN1S(=O)(=O)c1cc(-c2ccno2)sc1C | [C][C][O][C][C@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][Branch2][C][=C][C][=N][O][Ring1][Branch1][S][C][=Ring1][#Branch2][C] | S5(=O)(=O)c1cc7sc1C.C16CCCN15.c17ccno1.CC3.O34.C46 |
CHEMBL4944665 | O=C(C1CCCC1)N1CCN2C(=O)NC[C@H]2C1 | [O][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][C][C][N][C][=Branch1][C][=O][N][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2] | N13CCN2C(=O)NCC2C1.C14CCCC1.O=C34 |
CHEMBL1306190 | COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)CCC(=O)Nc1cccc(C)c1C | [C][O][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring1][S][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C] | c16cc8c7cc19.c1%10cccc(C)c1C.C4(=O)CCC5=O.c1%11ccco1.C3%11=O.CO6.N38.O7C.N49.N5%10 |
CHEMBL1306191 | CC(C)c1ccc(C2N3CCCN23)cc1 | [C][C][Branch1][C][C][C][=C][C][=C][Branch1][O][C][N][C][C][C][N][Ring1][=Branch1][Ring1][Branch1][C][=C][Ring1][N] | c14ccc5cc1.C15N2CCCN12.CC4C |
CHEMBL1306192 | Cc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)NCC1CCCO1 | [C][C][=C][Branch1][C][Br][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=N][N][Ring1][=Branch2][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1] | Cc1c(Br)c([N+](=O)[O-])nn14.C4(C)C2=O.C15CCCO1.N23.C35 |
CHEMBL1306193 | c1ccc(CSc2nnc(-c3ccccn3)n2-c2ccccc2)cc1 | [C][=C][C][=C][Branch2][Ring1][N][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2] | c17nnc8n16.c1ccc5cc1.c18ccccn1.c16ccccc1.C45.S47 |
CHEMBL4944700 | O=C(NS(=O)(=O)c1cc(Cl)sc1Cl)c1ccc2c(c1)OCO2 | [O][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | S4(=O)(=O)c1cc(Cl)sc1Cl.c15ccc2c(c1)OCO2.O=C35.N34 |
CHEMBL1306194 | COc1ccccc1-c1nnc(SCC(=O)NC2CCCCC2)n1C | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][N][Ring1][S][C] | c14ccccc18.c18nnc7n1C.C16CCCCC1.C5C3=O.CO4.S57.N36 |
CHEMBL1306195 | CCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(CC)CC2)c1C | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch1][P][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring1][C][C][C][C][Ring1][Branch2][=C][Ring1][S][C] | c18c(C)[nH]c7c1C.N14CCN6CC1.C38=O.C47=O.CC5.O35.C6C |
CHEMBL1306196 | COc1ccccc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][=C][C][C][=C][C][=C][O][Ring1][Branch1] | c16ccccc19.c14nnc%11n1%10.c17ccc(Cl)cc1.c1%12ccco1.C3(=O)C8.CO6.N39.S84.C5%11.O57.C%10%12 |
CHEMBL518087 | C[C@H]1C/C=C\C(=O)[C@@H](O)[C@@H](O)C[C@H]2O[C@@H]2c2cc(O)cc(O)c2C(=O)O1 | [C][C@H1][C][/C][=C][\C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C@H1][O][C@@H1][Ring1][Ring1][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][Ring2][Ring1][=Branch2] | CC1CC=CC(=O)C(O)C(O)CC2OC2c2cc(O)cc(O)c2C(=O)O1 |
CHEMBL518131 | Cc1cn(CN(CCOC(=O)C(C)(C)C)S(=O)(=O)c2cccc(N)c2)c(=O)[nH]c1=O | [C][C][=C][N][Branch2][Ring2][=Branch1][C][N][Branch1][S][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][N][=O] | S6(=O)(=O)c1cccc(N)c1.Cc1cn7c(=O)[nH]c1=O.C3(=O)C(C)(C)C.C7N56.C5C4.O34 |
CHEMBL4944747 | C[C@@H](CCCC(C)(C)O)CCNCCC1(O)CCCC1 | [C][C@@H1][Branch1][N][C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][C][N][C][C][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1] | CC(CC2)CCCC(C)(C)O.C14(O)CCCC1.C3C4.N23 |
CHEMBL4944748 | Cc1csc(NC(=O)CCC(C)C)n1 | [C][C][=C][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][=N][Ring1][=N] | C2(=O)CCC(C)C.Cc1csc3n1.N23 |
CHEMBL4944749 | CC[C@@H]1Oc2ccc(NC(=O)c3ccc(Cl)cc3)cc2CN(Cc2ccccc2Cl)C1=O | [C][C][C@@H1][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][S][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring2][Ring1][=N][=O] | C18Oc2ccc5cc2CN7C1=O.c16ccc(Cl)cc1.c19ccccc1Cl.C46=O.CC8.N45.C79 |
CHEMBL4944750 | CC1=NN(Cc2ccccc2)C(=O)[C@H]1C(=O)Nc1ccccc1 | [C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC1=NN6C(=O)C15.c17ccccc1.c14ccccc1.C35=O.C67.N34 |
CHEMBL4944751 | Cc1nc(CCC(=O)Nc2ccc(NC(=O)NC(C)C)cc2)cs1 | [C][C][=N][C][Branch2][Ring1][=N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][=N][=C][S][Ring2][Ring1][#Branch1] | c17ccc8cc1.Cc1nc9cs1.C9CC3=O.C45=O.C6(C)C.N37.N48.N56 |
CHEMBL1204556 | N=C(S)CCNCCSP(=O)(O)O | [N][=C][Branch1][C][S][C][C][N][C][C][S][P][=Branch1][C][=O][Branch1][C][O][O] | N=C(S)CC1.S3P(=O)(O)O.C2C3.N12 |
CHEMBL518845 | COc1cc(-c2c(C)cc(O)cc2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)oc(=O)c1 | [C][O][C][C][=C][Branch2][Ring2][Ring1][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][O][C][=Branch1][C][=O][C][=Ring2][Ring1][O] | C13OC6C(O)C(O)C1O.c17c5cc(O)cc1C.c14cc7oc(=O)c1.CO4.O35.C6O |
CHEMBL519552 | C[C@H]1NC[C@@H]2C[C@@]21c1cccs1 | [C][C@H1][N][C][C@@H1][C][C@@][Ring1][Ring1][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] | CC1NCC2CC213.c13cccs1 |
CHEMBL4944787 | CS(=O)(=O)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][S][Branch1][C][C][=Branch1][C][=O][=O] | c14ccc(F)c(Cl)c1.CS2(=O)=O.S3(C)(=O)=O.N234 |
CHEMBL4944788 | Cn1ccnc1N1CCN(c2ncc(Cl)cn2)CC1 | [C][N][C][=C][N][=C][Ring1][Branch1][N][C][C][N][Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][Ring1][=N] | N13CCN4CC1.c14ncc(Cl)cn1.Cn1ccnc13 |
CHEMBL4944789 | CCN(CC(=O)NC(C)(C#N)C1CC1)C(C)c1ccc(F)cc1 | [C][C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][Ring1][C][#N][C][C][C][Ring1][Ring1][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c18ccc(F)cc1.C57(C)C#N.C4C2=O.N346.C17CC1.C68C.CC3.N25 |
CHEMBL4944790 | Cn1cc(-c2nc(C(=O)NCc3ccccc3F)cs2)c2cccnc21 | [C][N][C][=C][Branch2][Ring1][=Branch2][C][=N][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][S][Ring1][S][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2] | Cn1cc8c2cccnc21.c17ccccc1F.c18nc6cs1.C46=O.N45.C57 |
CHEMBL4944791 | COc1c(Cl)cccc1CNC(=O)C1(c2cccnc2)CCCC1 | [C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][C][Ring1][O] | c14c7cccc1Cl.C168CCCC1.c18cccnc1.C36=O.CO4.C57.N35 |
CHEMBL1308414 | Cc1cc(C)n(CC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring2][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Ring2][Ring1][C][N][=Ring2][Ring1][O] | N14c2ccccc2Sc2ccc6cc21.Cc1cc(C)n5n1.C5C4=O.C6(F)(F)F |
CHEMBL1309514 | Cc1cc(/C=C(\C#N)C(=O)N2CCOCC2)c(C)n1C1CCCC1 | [C][C][=C][C][Branch2][Ring1][Ring1][/C][=C][Branch1][Ring1][\C][#N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Branch1][C][C][N][Ring2][Ring1][C][C][C][C][C][C][Ring1][Branch1] | Cc1cc(C=4)c(C)n15.C=4(C#N)C3=O.N13CCOCC1.C15CCCC1 |
CHEMBL1309515 | CCOC(=O)C(C(C)=O)c1nc(C)nc2c1nnn2Cc1ccccc1Cl | [C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=N][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c16nc(C)nc2c1nnn25.C3(=O)C6C(C)=O.c17ccccc1Cl.CC4.O34.C57 |
CHEMBL4944854 | c1cc(-c2ccn[nH]2)cc(-c2nccs2)c1 | [C][=C][C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][S] | c1cc3cc4c1.c13ccn[nH]1.c14nccs1 |
CHEMBL4944855 | Cc1ncn(CC(=O)N2CC[C@H](Oc3ccc(N(C)C)nn3)C2)c(=O)c1C | [C][C][N][=C][N][Branch2][Ring1][#C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=N][Ring1][=Branch2][C][Ring1][#C][C][=Branch1][C][=O][C][=Ring2][Ring1][=Branch2][C] | Cc1ncn8c(=O)c1C.c15ccc7nn1.N14CCC6C1.C8C4=O.N7(C)C.O56 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.