SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC1CCN(C(=O)NCc2cnn(-c3ccccc3)c2)CC1 | 752832 | [C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][C][Ring2][Ring1][Branch1] | CC1CCN4CC1.c17cnn8c1.c18ccccc1.C45=O.N56.C67 |
CCCn1nc(C(=O)NC(C)c2ccc3ccccc3c2)ccc1=O | 392219 | [C][C][C][N][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][Ring2][Ring1][Branch1][=O] | c18ccc2ccccc2c1.n17nc6ccc1=O.CCC7.C46=O.C58C.N45 |
O=C(c1ccc(Cl)cc1)N1CCN(CCn2cccn2)CC1 | 837144 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring1][=N] | c15ccc(Cl)cc1.N13CCN4CC1.n16cccn1.O=C35.C4C6 |
Cc1ccc(CSc2nnc(C(C)(C)C)c(=O)n2N)cc1 | 1709206 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][S][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring1][O][N][C][=C][Ring2][Ring1][Ring2] | c16nnc4c(=O)n1N.Cc1ccc5cc1.C4(C)(C)C.C35.S36 |
O=C(OCCc1cccnc1)c1ccn(-c2cccc(F)c2)n1 | 1049967 | [O][=C][Branch1][N][O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][=C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=Ring1][N] | c17cccc(F)c1.c16cccnc1.c15ccn7n1.O=C35.C4C6.O34 |
Cc1cccc(NC(=O)CSc2nnc(C(C)C)n2N)c1C | 117554 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][N][=C][Ring2][Ring1][Ring2][C] | Cc1cccc5c1C.c17nnc6n1N.C3(=O)C4.C6(C)C.N35.S47 |
O=C1CC2CCC(CN1)N2c1nccc(CCC(F)(F)F)n1 | 976006 | [O][=C][C][C][C][C][C][Branch1][Branch1][C][N][Ring1][Branch2][N][Ring1][#Branch1][C][=N][C][=C][C][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][N] | O=C1CC2CCC(CN1)N23.c13nccc4n1.C4CC(F)(F)F |
COc1ccc(NC(=O)C2CCCN(C(=O)C3CC3)C2)cn1 | 575550 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][O][C][=N][Ring2][Ring1][Ring2] | c16ccc7cn1.C18CCCN5C1.C48=O.C59=O.C19CC1.CO6.N47 |
Cc1ncsc1CCN(C)C(=O)c1cc(-c2cccn2C)n[nH]1 | 1406889 | [C][C][N][=C][S][C][=Ring1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][Ring1][Branch1][C][=N][NH1][Ring1][O] | Cc1ncsc16.c15cc7n[nH]1.c17cccn1C.C6C4.N34C.C35=O |
CCOc1ccc(-c2nc3ccc(OC(C)=O)cc3c(=O)o2)cc1 | 66129 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c18nc2ccc7cc2c(=O)o1.c16ccc8cc1.C4(C)=O.CC5.O56.O47 |
CC(C)(C)OC(=O)N1CCN(c2ncc(Br)cn2)CC1 | 177575 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=N][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][C][Ring1][=N] | N14CCN6CC1.c16ncc(Br)cn1.CC5(C)C.C34=O.O35 |
COCCOC1CCN(C(=O)c2ccno2)C1Cc1cnn(C)c1 | 1512430 | [C][O][C][C][O][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][O][Ring1][Branch1][C][Ring1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | C16CCN3C18.c19cnn(C)c1.c17ccno1.C4C5.C37=O.CO4.O56.C89 |
O=C(CCNc1ncccn1)N1CCN(c2cnccn2)CC1 | 1651780 | [O][=C][Branch1][N][C][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | N13CCN6CC1.c15ncccn1.c16cnccn1.O=C3CC4.N45 |
CC(C)Oc1ccccc1NCc1noc(-c2ccsc2)n1 | 1902516 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=N][O][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][#Branch2] | c14ccccc16.c17noc8n1.c18ccsc1.CC3C.O34.N56.C57 |
CCC(NC(=O)Nc1cnccc1C)c1c(C)noc1C | 1321640 | [C][C][C][Branch1][S][N][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][Ring1][=Branch1][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | c15cnccc1C.c16c(C)noc1C.CCC46.C23=O.N24.N35 |
CCC(C)N(C(=O)c1cccc(Oc2ncccn2)c1)C1CCCC1 | 881603 | [C][C][C][Branch1][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][O][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N][C][C][C][C][C][Ring1][Branch1] | c18cccc5c1.c14ncccn1.C17CCCC1.CCC6C.N367.C38=O.O45 |
O=c1c(=O)n2c(nn1Cc1ccccc1Cl)sc1ccccc12 | 10892 | [O][=C][C][=Branch1][C][=O][N][C][=Branch1][#C][=N][N][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | O=c1c(=O)n2c(nn13)sc1ccccc12.c14ccccc1Cl.C34 |
CC1CCCCC1NC(=O)CSc1ccccc1O | 716907 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | CC1CCCCC14.c15ccccc1O.C2(=O)C3.N24.S35 |
COc1cccc(C(=O)NCc2ccccc2OCC(F)(F)F)c1 | 1223936 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][=Branch1] | c15cccc8c1.c19ccccc16.C4C(F)(F)F.C38=O.CO5.N37.C79.O46 |
CC(CNC(=O)c1ccccc1F)Oc1ccccc1 | 965910 | [C][C][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc1F.c14ccccc1.CC3C5.C26=O.N25.O34 |
COc1cccc(C(=O)Nc2ccc3c(c2)CCCN3C(C)=O)c1F | 1389645 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][=Branch1][F] | c17ccc2c(c1)CCCN25.c16cccc8c1F.C48=O.C5(C)=O.CO6.N47 |
COc1ccc(CCNC(=O)c2ccsc2)c(OC)c1 | 696174 | [C][O][C][=C][C][=C][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C] | c14ccc8c5c1.c17ccsc1.C8C6.C37=O.CO4.N36.O5C |
CC(C)Cc1nc(-c2cc3ccccc3[nH]c2=O)no1 | 109788 | [C][C][Branch1][C][C][C][C][=N][C][Branch1][S][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O][=N][O][Ring1][S] | c15cc2ccccc2[nH]c1=O.c14nc5no1.CC(C)C4 |
CCCOC(=O)c1c(Br)ccc(OCC)c1N | 849870 | [C][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][Br][C][=C][C][Branch1][Ring2][O][C][C][=C][Ring1][#Branch2][N] | c16c(Br)ccc5c1N.CCC3.C26=O.O23.O45.C4C |
COCC(C)C(=O)Nc1ccc(CN2CCOCC2)c(Cl)c1 | 1544116 | [C][O][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][=C] | c16ccc7c(Cl)c1.C4C(C)C3=O.N15CCOCC1.CO4.N36.C57 |
CN(Cc1cc(Cl)cc(Cl)c1)C(=O)CNC(=O)C(C)(C)C | 622966 | [C][N][Branch1][S][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C] | c16cc(Cl)cc(Cl)c1.C3(=O)C(C)(C)C.C2(=O)C5.CN24.C46.N35 |
Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)oc2ccccc21 | 100547 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | n15c(=O)oc2ccccc21.Cc1ccc(Cl)cc14.C3(=O)C5.N34 |
COC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nnnn2C)c1C | 121179 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][C][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][Ring1][P][C] | c16c(C)[nH]c5c1C.c17nnnn1C.C5(=O)C4C.C36=O.CO3.S47 |
CCOC(=O)c1ccc(NC(=O)CCn2ncc3ccccc32)cc1 | 540462 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2] | n19ncc2ccccc21.c18ccc7cc1.C5(=O)CC9.C48=O.CC6.O46.N57 |
Cc1cc(Cl)ccc1OC(=O)CNC(=O)c1cccs1 | 1196415 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | Cc1cc(Cl)ccc14.c16cccs1.C2(=O)C5.C36=O.O24.N35 |
CC(OC(=O)C1CC1C)C(=O)c1c[nH]c2ccccc12 | 1775444 | [C][C][Branch1][N][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c16c[nH]c2ccccc12.CC4C6=O.C15CC1C.C35=O.O34 |
COc1cccc(NC(=O)Cc2csc(-c3ccccn3)n2)c1 | 180373 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][O][=C][Ring2][Ring1][Branch1] | c15cccc6c1.c17csc8n1.c18ccccn1.C4(=O)C7.CO5.N46 |
Cc1cc(CC(=O)Nc2nn(-c3ccccc3Cl)cc2C)n[nH]1 | 1434768 | [C][C][=C][C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][N][C][=N][NH1][Ring2][Ring1][=Branch1] | c15nn7cc1C.c17ccccc1Cl.Cc1cc6n[nH]1.C6C4=O.N45 |
CC(C)CC(=O)Nc1nc(C(=O)NCCc2cccnc2)cs1 | 524710 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][S][Ring1][S] | CC(C)CC3=O.c16nc7cs1.c18cccnc1.C47=O.C5C8.N36.N45 |
O=C(Oc1ccc2c(-c3ccc(F)cc3)noc2c1)C1CCCO1 | 555362 | [O][=C][Branch2][Ring1][N][O][C][=C][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][C][Ring1][N][=C][Ring1][S][C][C][C][C][O][Ring1][Branch1] | c15ccc2c7noc2c1.c17ccc(F)cc1.C16CCCO1.O=C46.O45 |
Cn1cnnc1CNS(=O)(=O)c1ccc(Cl)c2ncccc12 | 1544473 | [C][N][C][=N][N][=C][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | S4(=O)(=O)c1ccc(Cl)c2ncccc12.Cn1cnnc15.C35.N34 |
O=C(CCOc1cccc2cccnc12)Nc1ccccc1 | 820576 | [O][=C][Branch2][Ring1][C][C][C][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cccc2cccnc12.c16ccccc1.O=C3CC4.O45.N36 |
CCc1nnc(NC(=O)NC2CCN(c3ccccc3)CC2)s1 | 746891 | [C][C][C][=N][N][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][S][Ring2][Ring1][Branch1] | C18CCN7CC1.c19nnc6s1.c17ccccc1.C45=O.CC9.N46.N58 |
CC=Cc1ccc(OC(=O)c2ccc(CNC(C)=O)s2)c(OC)c1 | 916539 | [C][C][=C][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][N][C][Branch1][C][C][=O][S][Ring1][#Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | C=9c1ccc5c6c1.c18ccc%10s1.C38=O.C4(C)=O.CC=9.O35.C7%10.N47.O6C |
CC(C)Cc1nc(CNC(=O)c2ccc(Br)cc2)no1 | 451295 | [C][C][Branch1][C][C][C][C][=N][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][O][Ring1][S] | c15ccc(Br)cc1.c16nc7no1.CC(C)C6.C35=O.C47.N34 |
Cc1cc(C(=O)NCCc2ccc(F)cc2C)on1 | 1301503 | [C][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][O][N][=Ring2][Ring1][C] | c16ccc(F)cc1C.Cc1cc5on1.C35=O.C4C6.N34 |
Cc1nc(NC(=O)C2CC(=O)N(C(C)C)C2)sc1-c1ccccn1 | 618349 | [C][C][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2][S][C][=Ring1][P][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1nc4sc17.C15CC(=O)N6C1.c17ccccn1.C35=O.C6(C)C.N34 |
Cc1nn2cnnc2c(C)c1CCC(=O)NCCCc1ccco1 | 146630 | [C][C][=N][N][C][=N][N][=C][Ring1][Branch1][C][Branch1][C][C][=C][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][O][Ring1][Branch1] | Cc1nn2cnnc2c(C)c16.C6CC3=O.c15ccco1.C4CC5.N34 |
Cc1ccc(SCCC(=O)Nc2ccccc2)nc1 | 604921 | [C][C][=C][C][=C][Branch1][P][S][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][C] | Cc1ccc6nc1.c15ccccc1.C4CC3=O.S46.N35 |
CCN(CC)C(=O)CCc1ccc(OC)c(OC)c1 | 573607 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c17ccc3c4c1.C2(=O)CC7.N256.CC5.C6C.O3C.O4C |
CCn1cc(C(=O)N(C)Cc2nn(CC)cc2Br)cn1 | 1767558 | [C][C][N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][N][Branch1][Ring1][C][C][C][=C][Ring1][#Branch1][Br][C][=N][Ring2][Ring1][C] | c18nn7cc1Br.n16cc5cn1.C35=O.N34C.CC6.C48.C7C |
COC(=O)c1cc(-c2ccc(F)cc2)nc(N2CCCC2)n1 | 1931125 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][Ring2][Ring1][C] | c15cc6nc4n1.c16ccc(F)cc1.N14CCCC1.C35=O.CO3 |
O=C1NCCCCC1NC(=O)N1CCCC1c1ccncc1 | 610596 | [O][=C][N][C][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | O=C1NCCCCC14.N13CCCC15.c15ccncc1.C23=O.N24 |
CCCNC(=O)C1CCCN(Cc2cnc(C3CC3)s2)C1 | 1920206 | [C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][S][C][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][C][Ring1][#C] | C17CCCN6C1.c18cnc9s1.CCC5.C47=O.C19CC1.N45.C68 |
CCOCC(=O)N(CC)c1ccccc1S(=O)(=O)CC | 1286291 | [C][C][O][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C] | c16ccccc1S(=O)(=O)CC.C4C2=O.N256.CC3.O34.C5C |
CN(C)C(=O)c1cc(OC2CC2)ccc1OC(C)(C)C | 1475272 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch1][O][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C] | c18cc6ccc17.C4(C)(C)C.CN3C.C38=O.C15CC1.O56.O47 |
O=C(c1ccco1)N1CCN(C(=O)c2c[nH]c3cccc(F)c23)CC1 | 1378298 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring2][Ring1][C] | c17c[nH]c2cccc(F)c12.N14CCN5CC1.c16ccco1.O=C46.C57=O |
CCC(C)(C)NC(=O)CSc1nc(N)cc(N)n1 | 159714 | [C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][N][=C][C][Branch1][C][N][=N][Ring1][Branch2] | c15nc(N)cc(N)n1.CCC3(C)C.C2(=O)C4.N23.S45 |
CC(=O)N1CCc2cc(NC(=O)N3CCCC(C)C3)ccc21 | 1825433 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][Ring1] | N14CCc2cc7ccc21.N16CCCC(C)C1.CC4=O.C56=O.N57 |
Cc1cc(C(=O)Nc2ccc(-c3nncn3C)cc2)on1 | 1210403 | [C][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][=N][N][=C][N][Ring1][Branch1][C][C][=C][Ring1][N][O][N][=Ring2][Ring1][Ring2] | c15ccc7cc1.Cc1cc6on1.c17nncn1C.C46=O.N45 |
N#Cc1ccccc1COC(=O)c1ccccc1N | 147689 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N] | N#Cc1ccccc15.c14ccccc1N.C24=O.C35.O23 |
CN1CC2(CCN(C(=O)CCCn3cccn3)CC2)CC1=O | 1038046 | [C][N][C][C][Branch2][Ring1][Branch2][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring1][S][C][C][Ring2][Ring1][Ring2][=O] | CN1CC2(CCN4CC2)CC1=O.C4(=O)CCC5.n15cccn1 |
Cc1cc(CC(=O)NC2CC3(CCC3)Oc3ccccc32)n[nH]1 | 1908912 | [C][C][=C][C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][=N][NH1][Ring2][Ring1][=Branch1] | N4C1CC2(CCC2)Oc2ccccc21.Cc1cc5n[nH]1.C5C4=O |
Cc1ccc(-c2csc3ncn(CCC#N)c(=O)c23)cc1 | 1599167 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][S][C][N][=C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][Ring1][=C][=Ring1][O][C][=C][Ring2][Ring1][Ring2] | c15csc2ncn4c(=O)c12.Cc1ccc5cc1.C4CC#N |
CCOCCCNC(=O)NC(C)c1ccc(C)c(F)c1 | 1293823 | [C][C][O][C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2] | c18ccc(C)c(F)c1.C5CC6.C23=O.C78C.CC4.O45.N26.N37 |
CCn1c(CCNC(=O)C(C)c2ccccc2)nc2cccnc21 | 867923 | [C][C][N][C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | n15c6nc2cccnc21.c17ccccc1.C3(=O)C7C.C6C4.CC5.N34 |
Clc1cccc(CN2CC(c3nc(-c4cccnc4)no3)C2)c1 | 697196 | [Cl][C][=C][C][=C][C][Branch2][Ring1][N][C][N][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][C][Ring1][#C][=C][Ring2][Ring1][=Branch1] | Clc1cccc6c1.c17nc8no1.c18cccnc1.N15CC7C1.C56 |
CCN1CC(CN(C)C(=O)c2cc(C3CC3)[nH]n2)Oc2ccccc21 | 517695 | [C][C][N][C][C][Branch2][Ring1][Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | N15CC8Oc2ccccc21.c17cc9[nH]n1.N46C.C47=O.C19CC1.CC5.C68 |
CC1CN(CC(O)Cn2cnc3ccccc32)CC(C)O1 | 902547 | [C][C][C][N][Branch2][Ring1][Ring2][C][C][Branch1][C][O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Branch1][C][C][O][Ring2][Ring1][Ring2] | n15cnc2ccccc21.CC1CN4CC(C)O1.C4C(O)C5 |
Cc1nccn1-c1ncccc1NC(=O)c1cc2ccccc2s1 | 627596 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c15cc2ccccc2s1.c16ncccc14.Cc1nccn16.C35=O.N34 |
CC(C(=O)Nc1ccc(N2CCNC2=O)cc1)c1c(F)cccc1F | 1481833 | [C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][C][=C][Ring1][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c15c(F)cccc1F.c14ccc6cc1.N16CCNC1=O.CC5C3=O.N34 |
Cc1ccc(NC(=O)C(C)OCC2CC2)c2[nH]ncc12 | 1836823 | [C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][C][C][C][Ring1][Ring1][C][NH1][N][=C][C][Ring2][Ring1][Ring1][=Ring1][Branch1] | Cc1ccc6c2[nH]ncc12.C3(=O)C4C.C17CC1.N36.O45.C57 |
COc1ccc(Cl)cc1C(CC(N)=O)C1CC1 | 552217 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][C][Ring1][Ring1] | c12ccc(Cl)cc14.C34CC(N)=O.C13CC1.CO2 |
CC(c1ccccn1)N(C(=O)c1ccc(Cn2cccc2)cc1)C1CC1 | 931844 | [C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][N][C][C][C][Ring1][Ring1] | c16ccc9cc1.c18ccccn1.n17cccc1.CC48.N345.C36=O.C15CC1.C79 |
Nn1c(SCC(=O)NCCc2ccccc2)nncc1=O | 430144 | [N][N][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][C][Ring2][Ring1][Ring1][=O] | Nn1c7nncc1=O.c16ccccc1.C5C3=O.C4C6.S57.N34 |
COc1ccc(-c2cc(CC(=O)Nc3cccnc3)no2)cc1OC | 236897 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][C][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][#C][C][=C][Ring2][Ring1][Branch1][O][C] | c15ccc9cc16.c19cc8no1.c17cccnc1.C8C4=O.CO5.N47.O6C |
CC(=O)Nc1cc(NC(=O)Nc2ccncc2)ccc1Cl | 851752 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][S][Cl] | c16cc7ccc1Cl.c18ccncc1.CC3=O.C45=O.N36.N47.N58 |
CCn1nc(C(=O)Nc2cccc3ccccc23)cc1C | 1613258 | [C][C][N][N][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C] | c15cccc2ccccc12.n17nc6cc1C.C46=O.CC7.N45 |
O=C(NCCO)c1nc(-c2ccc(Cn3ccnc3)cc2)no1 | 1808180 | [O][=C][Branch1][Branch1][N][C][C][O][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][N][=N][O][Ring1][P] | c19ccc8cc1.c16nc9no1.n17ccnc1.O=C46.C5CO.N45.C78 |
CNC(=O)c1cccc(OC(=O)Cc2cccs2)c1 | 563317 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][O][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][#C] | c16cccc5c1.c17cccs1.C3(=O)C7.C46=O.CN4.O35 |
Cc1nc(CN2CCN(C(=O)c3ccc4c(c3)CCO4)CC2)no1 | 1272614 | [C][C][=N][C][Branch2][Ring1][S][C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][C][Ring1][P][=N][O][Ring2][Ring1][#Branch1] | c17ccc2c(c1)CCO2.N16CCN5CC1.Cc1nc8no1.C57=O.C68 |
Cc1cc(CN(C)C(=O)NCc2ccc(F)cc2)no1 | 414663 | [C][C][=C][C][Branch2][Ring1][#Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring2][Ring1][Ring1] | c18ccc(F)cc1.Cc1cc7no1.N35C.C34=O.C57.N46.C68 |
COc1ccc(NC(=O)CCSc2nnnn2C)cc1Cl | 131300 | [C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][Ring2][Ring1][C][Cl] | c14ccc6cc1Cl.c17nnnn1C.C3(=O)CC5.CO4.N36.S57 |
COC(=O)c1ccccc1NC(=O)CSc1nc(C)cs1 | 75288 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1] | c16ccccc15.c17nc(C)cs1.C3(=O)C4.C26=O.CO2.N35.S47 |
O=C(Cn1nc(-c2ccccc2Cl)ccc1=O)Nc1cccnc1 | 971072 | [O][=C][Branch2][Ring1][=Branch1][C][N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][Ring1][=N][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | n15nc6ccc1=O.c16ccccc1Cl.c14cccnc1.O=C3C5.N34 |
O=C(Nc1nccs1)c1ccc(CSc2ncccn2)cc1 | 60134 | [O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][=C][Branch1][O][C][S][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C] | c16ccc7cc1.c18ncccn1.c15nccs1.O=C36.N35.C47.S48 |
Cc1cnccc1CNC(=O)c1cn(Cc2ccccc2C)nn1 | 231093 | [C][C][=C][N][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][Ring1][=N] | Cc1cnccc17.c18ccccc1C.c15cn6nn1.C35=O.C47.N34.C68 |
O=C(CCn1ccc2ccccc21)NCc1ccc(O)cc1 | 574076 | [O][=C][Branch1][S][C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | n15ccc2ccccc21.c16ccc(O)cc1.O=C3CC5.N34.C46 |
O=C(NCC1(c2ccccc2Br)CC1)c1cnccn1 | 1184376 | [O][=C][Branch2][Ring1][Ring1][N][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][C][Ring1][#Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1] | c17ccccc1Br.c15cnccn1.C167CC1.O=C35.N34.C46 |
COc1ccc(-c2noc(CCC(=O)N3CCC(C)CC3)n2)cc1 | 28814 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=N][O][C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c15ccc7cc1.N14CCC(C)CC1.c17noc6n1.C6CC4=O.CO5 |
CC(=O)Nc1ccccc1C(=O)N1CCCCCC1 | 68542 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1] | c14ccccc15.N13CCCCCC1.CC2=O.C35=O.N24 |
CC(C)CC(=O)NCCn1c(-c2ccccc2)nc2cccnc21 | 624352 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#C] | n15c6nc2cccnc21.CC(C)CC3=O.c16ccccc1.C4C5.N34 |
COc1ccc(OC)c(CC(=O)N2CCC(c3nc(C)no3)CC2)c1 | 1932197 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][Branch1][O][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][C][Ring1][N][=C][Ring2][Ring1][#Branch1] | c15ccc6c7c1.N14CCC8CC1.c18nc(C)no1.C7C4=O.CO5.O6C |
COc1ccc(CN(C(=O)c2ccccc2)C2CC2)cc1 | 960189 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring1] | c14ccc8cc1.c17ccccc1.N356.C37=O.C16CC1.CO4.C58 |
CS(=O)(=O)c1ccc(NC(=O)CCC2CCCC2)cn1 | 628454 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][Branch1][C][=N][Ring1][S] | CS(=O)(=O)c1ccc4cn1.C3(=O)CC5.C15CCCC1.N34 |
Nc1ccc(F)c(NC(=O)CCCOC2CCC2)c1 | 720156 | [N][C][=C][C][=C][Branch1][C][F][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][O][C][C][C][C][Ring1][Ring2][=C][Ring2][Ring1][C] | Nc1ccc(F)c6c1.C3(=O)CCC4.C15CCC1.N36.O45 |
CCS(=O)(=O)N1CCN(C(=O)NCc2cccc(C)n2)CC1 | 730722 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][C][Ring1][P] | N16CCN3CC1.c17cccc(C)n1.CCS6(=O)=O.C34=O.N45.C57 |
CC(Sc1nc2ccccc2c(=O)n1C1CCCC1)C(N)=O | 131416 | [C][C][Branch2][Ring1][#Branch2][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][C][C][C][Ring1][Branch1][C][Branch1][C][N][=O] | c15nc2ccccc2c(=O)n14.CC3C(N)=O.C14CCCC1.S35 |
O=C(OCc1ccccc1F)C1COc2ccccc2O1 | 78188 | [O][=C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C15COc2ccccc2O1.c16ccccc1F.O=C35.O34.C46 |
CCOC(=O)CC(C)CNC(=O)c1cc(F)cc(F)c1 | 1351411 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | c16cc(F)cc(F)c1.C2(=O)CC(C)C5.C36=O.CC4.O24.N35 |
O=C(Nc1cccc(-n2cccn2)c1)N1CC2C3CCC(O3)C2C1 | 1039154 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][N][C][C][C][C][C][C][Branch1][Ring2][O][Ring1][Branch1][C][Ring1][#Branch1][C][Ring1][#Branch2] | N15CC2C3CCC(O3)C2C1.c16cccc7c1.n17cccn1.O=C45.N46 |
CC(C)n1nccc1NC(=O)c1cccc(NC(N)=O)c1 | 961712 | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][=C][Ring1][#Branch2] | c16cccc5c1.n17nccc14.CC7C.C26=O.C3(N)=O.N24.N35 |
O=C(Cc1ccc(F)cc1)Nc1ccc(-n2cncn2)nc1 | 436568 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][O] | c15ccc(F)cc1.c14ccc6nc1.n16cncn1.O=C3C5.N34 |
CC(C)NC(=O)NC(C)C(=O)NCc1ccco1 | 693268 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | C6(C)C4=O.c18ccco1.CC5C.C23=O.N25.N36.N47.C78 |
COCCC1CCN(C(=O)CNC(=O)c2ccc(C)cc2)CC1 | 1681060 | [C][O][C][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] | C18CCN3CC1.c17ccc(C)cc1.C3(=O)C6.C5C8.C47=O.CO5.N46 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.