SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(NC(=O)Nc1cnn(CC(N)=O)c1)C1CCCO1 | 883350 | [C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Ring1][=Branch2][C][C][C][C][O][Ring1][Branch1] | c15cnn6c1.C17CCCO1.C6C(N)=O.CC47.C23=O.N24.N35 |
CCOC(=O)CN(C)C(=O)Cc1c(F)cccc1Cl | 574780 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] | c16c(F)cccc1Cl.C2(=O)C5.C3(=O)C6.N35C.CC4.O24 |
CN(C)C(=O)CCc1cccc(NC(=O)C(C)(C)C)c1 | 412574 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=N] | c15cccc4c1.C3(=O)C(C)(C)C.C2(=O)CC5.CN2C.N34 |
COc1ccc(Cl)c(NC(=O)NC(C)c2cc(C)oc2C)c1 | 882743 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c15ccc(Cl)c7c1.c18cc(C)oc1C.C34=O.C68C.CO5.N37.N46 |
CC(NC(=O)N(C)CCc1ccc(F)cc1)C1CCCO1 | 773299 | [C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][O][Ring1][Branch1] | c17ccc(F)cc1.C16CCCO1.CC46.C23=O.N35C.C5C7.N24 |
Cn1nc(C(=O)N2CCCC2)c2c1CN(Cc1ccsc1)CC2 | 1510699 | [C][N][N][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][N][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][N] | Cn1nc5c2c1CN4CC2.N13CCCC1.c16ccsc1.C35=O.C46 |
CC1(C)CC(=O)c2c(O)cc(OCC(=O)N3CCOCC3)cc2O1 | 192899 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][P][O][Ring2][Ring1][#Branch1] | CC1(C)CC(=O)c2c(O)cc6cc2O1.N14CCOCC1.C5C4=O.O56 |
Cc1cccc(N2C(=O)C(C)CS2(=O)=O)c1C | 552195 | [C][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][S][Ring1][#Branch1][=Branch1][C][=O][=O][=C][Ring1][#C][C] | N13C(=O)C(C)CS1(=O)=O.Cc1cccc3c1C |
Cc1cc(C)n2nc(C)c(C(=O)NCC(=O)NC3CC3)c2n1 | 1230460 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch1][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][S][N][=Ring2][Ring1][Branch1] | Cc1cc(C)n2nc(C)c8c2n1.C6C5=O.C48=O.C17CC1.N46.N57 |
CN1C(=O)CCc2cc(C(=O)N(CC(F)(F)F)C3CCC3)ccc21 | 1913185 | [C][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][C][C][Ring1][Ring2][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][#Branch1] | CN1C(=O)CCc2cc7ccc21.C5C(F)(F)F.C16CCC1.C47=O.N456 |
O=C(Nc1ccn(-c2ccccc2)n1)c1cccnc1OCC(F)F | 1342484 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][F] | c17cccnc15.c16ccn8n1.c18ccccc1.C4C(F)F.O=C37.N36.O45 |
CCc1nc2n(n1)CCCC2NC(=O)N1CCCC1CO | 1314913 | [C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O] | c16nc2n(n1)CCCC2N3.N14CCCC15.C34=O.CC6.C5O |
CNS(=O)(=O)Cc1ccc(CNC(=O)c2ccc[nH]2)cc1 | 1891739 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][=C][Ring1][#C] | c17ccc8cc1.S5(=O)(=O)C7.c16ccc[nH]1.C36=O.CN5.C48.N34 |
CCCn1c(=O)n(Cc2ccon2)c2ccccc21 | 1149760 | [C][C][C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][=C][O][N][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | n13c(=O)n4c2ccccc21.c15ccon1.CCC3.C45 |
O=S(=O)(Cc1nc(-c2ccc(F)cc2)no1)c1ccccc1 | 565565 | [O][=S][=Branch1][C][=O][Branch2][Ring1][=Branch1][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=S(=O)(C3)c1ccccc1.c14ccc(F)cc1.c13nc4no1 |
Cc1cc(CNC(=O)CCSc2nnnn2C)no1 | 682636 | [C][C][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=N][O][Ring2][Ring1][C] | Cc1cc6no1.c17nnnn1C.C3(=O)CC5.C46.N34.S57 |
CCOCC(=O)N1CCCN(c2nc3cccnc3s2)CC1 | 1813303 | [C][C][O][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][S] | c17nc2cccnc2s1.N14CCCN7CC1.C6C4=O.CC5.O56 |
CC(=O)N(C)CCc1noc(COc2cccc(Cl)c2)n1 | 450064 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=N][O][C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring1][=C] | c15cccc(Cl)c1.c17noc8n1.CC3=O.N36C.C6C7.C48.O45 |
Cc1cc(C(=O)Nc2ccc(NS(C)(=O)=O)c(Cl)c2)c(C)o1 | 405164 | [C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][C][Cl][=C][Ring1][N][=C][Branch1][C][C][O][Ring2][Ring1][Branch1] | c15ccc6c(Cl)c1.Cc1cc7c(C)o1.S4(C)(=O)=O.C37=O.N35.N46 |
CCn1cc(C(=O)Nc2ccc(OC)c(OCC(F)(F)F)c2)cn1 | 1069921 | [C][C][N][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][C][=N][Ring2][Ring1][=Branch1] | c17ccc5c6c1.n19cc8cn1.C4C(F)(F)F.C38=O.CC9.N37.O5C.O46 |
COc1cc(C)ccc1OCC(CC#N)N1CCOCC1 | 789086 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][Branch1][Ring2][C][C][#N][N][C][C][O][C][C][Ring1][=Branch1] | c13cc(C)ccc14.C2C5CC#N.N15CCOCC1.CO3.O24 |
CC(C)OC(=O)c1nnc2sc(-c3ccccc3)nn12 | 782498 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=N][N][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][=C][Ring1][O] | c16nnc2sc7nn12.c17ccccc1.CC5C.C46=O.O45 |
COc1ccc(OCc2nc3cc(F)cc(N)c3o2)cc1 | 560142 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][=N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][N][=C][Ring1][Branch2][O][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c17nc2cc(F)cc(N)c2o1.c15ccc6cc1.CO5.O46.C47 |
C=CCC1(CO)CCCN(S(=O)(=O)c2ccccc2)C1 | 1423501 | [C][=C][C][C][Branch1][Ring1][C][O][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P] | S3(=O)(=O)c1ccccc1.C145CCCN3C1.C=CC4.C5O |
CCCn1cc2c3c(cccc31)CN(C(=O)c1ccccc1)CC2 | 867383 | [C][C][C][N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | n16cc2c3c(cccc31)CN4CC2.c15ccccc1.CCC6.C45=O |
CNC(=O)c1c(C)nc(N)nc1-c1ccccc1OCCC(C)C | 898862 | [C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][Branch1][C][N][N][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Branch1][C][C][C] | c15c6nc(N)nc1C.c16ccccc14.C3CC(C)C.C25=O.CN2.O34 |
CCNC(=O)CN(c1ccccc1Cl)S(C)(=O)=O | 123479 | [C][C][N][C][=Branch1][C][=O][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][S][Branch1][C][C][=Branch1][C][=O][=O] | c16ccccc1Cl.C2(=O)C4.S5(C)(=O)=O.N456.CC3.N23 |
CCC1CCC(NC(=O)N2CC(C)OC(C)C2)CC1 | 1233926 | [C][C][C][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][C][C][Ring1][P] | N14CC(C)OC(C)C1.C16CCC5CC1.C34=O.CC6.N35 |
Cc1ccc(NC(=O)C(C)S(=O)(=O)c2nccs2)c(F)c1 | 855408 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][S][Ring1][Branch1][C][Branch1][C][F][=C][Ring2][Ring1][Ring2] | C3(=O)C(C)S(=O)(=O)c1nccs1.Cc1ccc4c(F)c1.N34 |
Cc1ccncc1NC(=O)NCC1(Cc2ccccc2)CCC1 | 1322259 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][O] | Cc1ccncc16.c19ccccc1.C178CCC1.C34=O.N36.N45.C57.C89 |
O=C1CCC2(CCCO2)CCN1Cc1cccc(C(F)(F)F)c1 | 978184 | [O][=C][C][C][C][Branch1][#Branch1][C][C][C][O][Ring1][Branch1][C][C][N][Ring1][O][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | O=C1CCC2(CCCO2)CCN13.c14cccc5c1.C5(F)(F)F.C34 |
Cc1ccccc1CNC(=O)COc1ccccc1C(N)=O | 163903 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O] | Cc1ccccc17.c14ccccc16.C2(=O)C3.C6(N)=O.C57.N25.O34 |
CCC(=O)Nc1ccccc1SCc1cc(=O)n2ccsc2n1 | 280524 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][=Branch1][C][=O][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][#Branch2] | c16cc(=O)n2ccsc2n1.c15ccccc17.CCC3=O.N35.S47.C46 |
CCOc1ccccc1-c1nnc(SCc2cccnc2)o1 | 529913 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][O][S][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][=N] | c14ccccc18.c18nnc7o1.c16cccnc1.CC3.O34.S57.C56 |
O=C(CCc1nc(-c2cccs2)no1)Nc1cccc(O)c1 | 1534100 | [O][=C][Branch2][Ring1][Ring1][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | c14cccc(O)c1.c15nc6no1.O=C3CC5.c16cccs1.N34 |
CC(=O)Nc1cc(NC(=O)c2sc(C)nc2C)ccc1C | 660934 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][=C][C][=C][Ring1][S][C] | c15cc6ccc1C.c17sc(C)nc1C.CC3=O.C47=O.N35.N46 |
Cc1cc(OCCCC(=O)Nc2nncs2)ccc1Cl | 51854 | [C][C][=C][C][Branch1][P][O][C][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][=C][C][=C][Ring2][Ring1][C][Cl] | Cc1cc5ccc1Cl.C4CCC3=O.c16nncs1.O45.N36 |
COc1cc(OC)cc(C(=O)N(C)C2CCCC(C)C2)c1 | 1070684 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1] | c14cc5cc7c1.C16CCCC(C)C1.C37=O.N36C.CO4.O5C |
CCCCC(=O)NCC(=O)c1ccc2c(c1)CCC2 | 1662812 | [C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c15ccc2c(c1)CCC2.CCCCC3=O.C4C5=O.N34 |
Cc1cc(C)c(NC(=O)C(C)Oc2ccccc2C(N)=O)c(C)c1 | 479865 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | Cc1cc(C)c6c(C)c1.c15ccccc17.C3(=O)C4C.C7(N)=O.N36.O45 |
COC(=O)c1ccccc1NC(=O)N1CCOCC1C1CC1 | 1362228 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c16ccccc15.N14CCOCC17.C26=O.C34=O.C17CC1.CO2.N35 |
Cc1ccc(C(=O)NCCNC(=O)N(C)C(C)c2ccccn2)cc1 | 994943 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2] | Cc1ccc9cc1.c1%10ccccn1.C39=O.C6C7.C45=O.N58C.C8%10C.N36.N47 |
CCCc1cc(C(=O)NCc2ccc(Cl)cc2)no1 | 83270 | [C][C][C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][O][Ring1][S] | c17ccc(Cl)cc1.c16cc5no1.CCC6.C35=O.N34.C47 |
CN(C)C(=O)Sc1cccc(NC(=O)c2cn3cccnc3n2)c1 | 906927 | [C][N][Branch1][C][C][C][=Branch1][C][=O][S][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][=C][Ring2][Ring1][C] | c17cn2cccnc2n1.c18cccc6c1.C4(=O)S8.CN4C.C57=O.N56 |
O=C(COc1ncnc2ccccc12)Nc1ccc2c(c1)OCO2 | 1768317 | [O][=C][Branch1][P][C][O][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15ncnc2ccccc12.c16ccc2c(c1)OCO2.O=C3C4.O45.N36 |
Cc1nc(C2(NC(=O)c3ccncc3F)CCCC2)no1 | 1891088 | [C][C][=N][C][Branch2][Ring1][Branch2][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][F][C][C][C][C][Ring1][#C][=N][O][Ring2][Ring1][Ring2] | c16ccncc1F.Cc1nc7no1.C157CCCC1.C46=O.N45 |
O=C(COc1ccc(F)cc1)c1c(O)cc(O)cc1O | 25585 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O] | c14c(O)cc(O)cc1O.c13ccc(F)cc1.O=C4C2.O23 |
Cc1cn(CCNC(=O)CCc2scnc2C)nn1 | 1897666 | [C][C][=C][N][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][C][C][C][S][C][=N][C][=Ring1][Branch1][C][N][=N][Ring2][Ring1][C] | Cc1cn5nn1.c16scnc1C.C3(=O)CC6.C5C4.N34 |
CC(=O)N1CCC(C(=O)Nc2cnn(-c3ccccc3F)c2)C1 | 1306731 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N][C][Ring2][Ring1][Ring2] | c18ccccc1F.N14CCC7C1.c16cnn8c1.CC4=O.C57=O.N56 |
CCN(CC)C(=O)Nc1ccc(F)c(NC(C)=O)c1 | 1195893 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][O] | c17ccc(F)c8c1.N256.C23=O.C4(C)=O.CC5.C6C.N37.N48 |
Cc1nc(C)c(C(=O)OCCc2scnc2C)s1 | 929146 | [C][C][=N][C][Branch1][C][C][=C][Branch1][S][C][=Branch1][C][=O][O][C][C][C][S][C][=N][C][=Ring1][Branch1][C][S][Ring1][P] | Cc1nc(C)c5s1.c16scnc1C.C35=O.C4C6.O34 |
CCNC(=O)Cc1c2c(n(CC(C)C)c1C)CC(C)(C)CC2=O | 224545 | [C][C][N][C][=Branch1][C][=O][C][C][C][=C][Branch1][=C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C][=O] | c16c2c(n5c1C)CC(C)(C)CC2=O.C3(=O)C6.C5C(C)C.CC4.N34 |
CCN1CC(C(=O)NCCc2nc3c(s2)CCCC3)CC1=O | 944711 | [C][C][N][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1][=O] | c18nc2c(s1)CCCC2.N17CC6CC1=O.C46=O.C5C8.CC7.N45 |
Cc1cccc(Cn2c(=O)[nH]c3ccc(Cl)cc3c2=O)c1 | 1054970 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][N][=O][=C][Ring2][Ring1][Ring2] | n14c(=O)[nH]c2ccc(Cl)cc2c1=O.Cc1cccc5c1.C45 |
CCOc1ccc(C(=O)CCc2nccs2)cc1 | 553008 | [C][C][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][C][C][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C] | c14ccc5cc1.C5(=O)CC6.c16nccs1.CC3.O34 |
CC(OC(=O)c1ccnc(-n2ccnc2)c1)c1ccccn1 | 1545205 | [C][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][O][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15ccnc7c1.c16ccccn1.n17ccnc1.CC46.C35=O.O34 |
O=C(Cn1nnc(-c2ccco2)n1)NCCc1ccc(F)cc1 | 436637 | [O][=C][Branch2][Ring1][C][C][N][N][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][#Branch2][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccc(F)cc1.n15nnc7n1.c17ccco1.O=C3C5.C4C6.N34 |
COc1ccc(C)cc1NC(=O)CNC(=O)NCC(C)C | 437090 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C] | c15ccc(C)cc18.C2(=O)C6.C7C(C)C.C34=O.CO5.N28.N36.N47 |
Cc1cccc(NC(=O)CNC(=O)c2ccc3[nH]nnc3c2)c1C | 234557 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][N][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][Ring2][Ring1][=Branch1][C] | c18ccc2[nH]nnc2c1.Cc1cccc7c1C.C4(=O)C6.C58=O.N47.N56 |
Cc1cc(Br)ccc1NC(=O)C(C)CC(N)=O | 712139 | [C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][N][=O] | Cc1cc(Br)ccc13.C2(=O)C(C)CC(N)=O.N23 |
Cc1cccc(-n2nnnc2SCC(=O)N2CCCCC2C)c1 | 74338 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | Cc1cccc5c1.N13CCCCC1C.n15nnnc16.C4C3=O.S46 |
CC1CCCCC1NC(=O)NCc1ccccc1F | 374820 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | CC1CCCCC15.c16ccccc1F.C23=O.N25.N34.C46 |
Cc1ccc(NCc2nnc(C3CCC3)o2)c(Br)c1 | 1902420 | [C][C][=C][C][=C][Branch2][Ring1][C][N][C][C][=N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][O][Ring1][=Branch2][C][Branch1][C][Br][=C][Ring2][Ring1][C] | Cc1ccc5c(Br)c1.c16nnc7o1.C17CCC1.N45.C46 |
Cc1nc(C(C)NC(=O)Nc2cc(-n3cnnn3)cc(C)c2C)n[nH]1 | 1471699 | [C][C][=N][C][Branch2][Ring1][S][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][C][Branch1][C][C][=C][Ring1][N][C][=N][NH1][Ring2][Ring1][Branch2] | c17cc9cc(C)c1C.Cc1nc8n[nH]1.n19cnnn1.C68C.C45=O.N46.N57 |
N#Cc1c(F)cccc1S(=O)(=O)N1CCc2cn[nH]c2C1 | 1463322 | [N][#C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=N][NH1][C][=Ring1][Branch1][C][Ring1][=Branch2] | N#Cc1c(F)cccc1S3(=O)=O.N13CCc2cn[nH]c2C1 |
O=C(c1ccn[nH]1)N1CCN(c2ncccn2)CC1 | 566111 | [O][=C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | N13CCN4CC1.c14ncccn1.c15ccn[nH]1.O=C35 |
Cn1ccsc1=NC(=O)Cn1c(=O)oc2ccccc21 | 367630 | [C][N][C][=C][S][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] | Cn1ccsc1=NC(=O)C3.n13c(=O)oc2ccccc21 |
Cc1cc(=O)[nH]c2cc(NC(=O)COc3ccccc3F)ccc12 | 1661690 | [C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][C] | Cc1cc(=O)[nH]c2cc7ccc12.c16ccccc1F.C4(=O)C5.N47.O56 |
Cc1cc(NC(=O)c2cc(-c3ccc(F)cc3)n[nH]2)sn1 | 594209 | [C][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][=N][NH1][Ring1][N][S][N][=Ring2][Ring1][Ring2] | c17ccc(F)cc1.Cc1cc5sn1.c16cc7n[nH]1.C46=O.N45 |
COc1ccc(CN(Cc2cccc(C)n2)CC2CCCO2)cc1 | 1613587 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1] | c13ccc9cc1.c18cccc(C)n1.C17CCCO1.N456.CO3.C49.C58.C67 |
Cc1nc(-c2cnn(C)c2)sc1C(=O)N(C)CCc1ccccc1 | 1226112 | [C][C][N][=C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][S][C][=Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nc7sc15.c17cnn(C)c1.c16ccccc1.C35=O.N34C.C4C6 |
Cc1cc(NC(=O)CSc2nnc3[nH]c(=O)c(C)c(C)n23)no1 | 87063 | [C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][NH1][C][=Branch1][C][=O][C][Branch1][C][C][=C][Branch1][C][C][N][Ring1][N][Ring1][=Branch2][=N][O][Ring2][Ring1][=Branch1] | c17nnc2[nH]c(=O)c(C)c(C)n12.Cc1cc6no1.C4(=O)C5.N46.S57 |
Cc1c(C(C)NC(=O)CC(C)CCc2ccccc2)cnn1C | 804733 | [C][C][=C][Branch2][Ring1][=Branch2][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring2][Ring1][Branch1][C] | C3(=O)CC(C)CC6.Cc1c5cnn1C.c16ccccc1.C45C.N34 |
CC(Sc1nnnn1Cc1ccccc1)C(N)=O | 1606268 | [C][C][Branch2][Ring1][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O] | c15nnnn13.c14ccccc1.CC2C(N)=O.S25.C34 |
CC1CC(C)CN(C(=O)c2cc3cc(F)ccc3[nH]2)C1 | 260100 | [C][C][C][C][Branch1][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][Ring2][Ring1][Ring1] | c15cc2cc(F)ccc2[nH]1.CC1CC(C)CN4C1.C45=O |
O=c1c(=O)n(Cc2cccc(Cl)c2)ccn1CCc1ccccc1 | 143366 | [O][=C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][N][Ring1][#C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=c1c(=O)n3ccn14.c15cccc(Cl)c1.c16ccccc1.C4C6.C35 |
Cn1nccc1CNC(=O)NC(CC(C)(C)C)c1ccc(F)cc1 | 624112 | [C][N][N][=C][C][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C57CC(C)(C)C.c17ccc(F)cc1.Cn1nccc16.C23=O.C46.N24.N35 |
CC(C)(CNC(=O)c1ccc(N2CCCC2=O)cc1)C(N)=O | 814563 | [C][C][Branch1][C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][C][Branch1][C][N][=O] | CC(C)(C4)C(N)=O.c15ccc6cc1.N16CCCC1=O.C35=O.N34 |
Cc1sc(=O)n(CC(=O)OCc2ccc(F)cc2)c1C | 1578451 | [C][C][S][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring2][Ring1][C][C] | Cc1sc(=O)n5c1C.c16ccc(F)cc1.C5C3=O.O34.C46 |
CCCc1cc(NC(=O)CCc2nc(-c3cccnc3)no2)n[nH]1 | 1478850 | [C][C][C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][=N][NH1][Ring2][Ring1][Branch1] | c16cc5n[nH]1.c17nc8no1.c18cccnc1.C4(=O)CC7.CCC6.N45 |
CN(CC(F)F)C(=O)c1c[nH]c2cccc(F)c12 | 1391421 | [C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch2][Ring1][#Branch1] | c15c[nH]c2cccc(F)c12.C4C(F)F.CN34.C35=O |
CC1CN(C(=O)c2cc(C#N)cn2C)c2ccccc2S1 | 1305731 | [C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][N][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2] | CC1CN3c2ccccc2S1.c14cc(C#N)cn1C.C34=O |
Cc1cc(OCC(=O)N(C)CC(C)O)ccc1Cl | 728671 | [C][C][=C][C][Branch1][P][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][O][=C][C][=C][Ring1][S][Cl] | Cc1cc4ccc1Cl.C3C2=O.C5C(C)O.N25C.O34 |
CCS(=O)(=O)NCC(=O)NCC(C)(O)c1ccc(F)cc1 | 1320063 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccc(F)cc1.CCS5(=O)=O.C4C6(C)O.C3C2=O.N35.N24 |
Cc1n[nH]c(SCCC(=O)NCc2ccc3ccccc3c2)n1 | 1045216 | [C][C][=N][NH1][C][Branch2][Ring1][Branch2][S][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][Ring2][Ring1][=Branch1] | c17ccc2ccccc2c1.Cc1n[nH]c8n1.C6CC4=O.S68.N45.C57 |
CCc1ccc(NC(=O)c2coc(NC(=O)c3ccco3)n2)cc1 | 965120 | [C][C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][O][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][=Branch1] | c1%10ccc7cc1.c18coc6n1.c19ccco1.C48=O.C59=O.CC%10.N47.N56 |
O=C(OCC(F)F)c1ccc(N2CCNC2=O)cc1 | 806883 | [O][=C][Branch1][Branch2][O][C][C][Branch1][C][F][F][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][C][=C][Ring1][N] | c15ccc6cc1.N16CCNC1=O.C4C(F)F.O=C35.O34 |
COc1ccccc1N1CCN(C(=O)Cc2ccsc2)C(C)C1 | 1032667 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][=C][S][C][=Ring1][Branch1][C][Branch1][C][C][C][Ring1][#C] | N15CCN3C(C)C1.c14ccccc15.c16ccsc1.C3(=O)C6.CO4 |
CCc1ccc(CNC(=O)C(NC(N)=O)C(C)CC)s1 | 621910 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][Branch1][C][C][C][C][S][Ring2][Ring1][C] | C2(=O)C5C(C)CC.c16ccc7s1.C3(N)=O.CC6.C47.N24.N35 |
CC(C)n1ncc2cc(C(=O)N(C)CC(N)=O)cnc21 | 1653906 | [C][C][Branch1][C][C][N][N][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][N][=O][=C][N][=C][Ring1][=C][Ring1][P] | n16ncc2cc5cnc21.C4C(N)=O.CC6C.C35=O.N34C |
Cn1nnnc1SCC(=O)N(CCC#N)c1ccc(F)cc1 | 79331 | [C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][#N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.Cn1nnnc16.C4C2=O.C3CC#N.N235.S46 |
CC(=O)Nc1cc(C(=O)NCCC(=O)N(C)C)ccc1F | 744377 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Ring1][S][F] | c16cc7ccc1F.C5CC4=O.CC2=O.C37=O.N4(C)C.N26.N35 |
CCOCC12CCCOC1CCN(C(=O)Cc1ccsc1)C2 | 1926343 | [C][C][O][C][C][C][C][C][O][C][Ring1][=Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][=C][S][C][=Ring1][Branch1][C][Ring2][Ring1][C] | C126CCCOC1CCN3C2.c17ccsc1.C3(=O)C7.CC4.O45.C56 |
CC(C)CN(C(=O)NCc1cccc(C(N)=O)c1)C1CC1 | 1720681 | [C][C][Branch1][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][C][C][Ring1][Ring1] | c18cccc7c1.CC(C)C4.N246.C23=O.C7(N)=O.C16CC1.N35.C58 |
Cc1cc(C)n2ncc(C(=O)N(C)C3CCCc4ccccc43)c2n1 | 408431 | [C][C][C][=C][Branch1][C][C][N][N][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][N][=Ring2][Ring1][Branch2] | N5(C)C1CCCc2ccccc21.Cc1cc(C)n2ncc6c2n1.C56=O |
O=C(NCCCc1ccc(Cl)cc1)c1cc(=O)c2ccccc2[nH]1 | 1688954 | [O][=C][Branch1][S][N][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O] | c15cc(=O)c2ccccc2[nH]1.c16ccc(Cl)cc1.C4CC6.O=C35.N34 |
COCC(=O)N1CC2c3ccccc3OCC2(CO)C1 | 1473003 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][#Branch2][Branch1][Ring1][C][O][C][Ring1][#C] | N14CC2c3ccccc3OCC26C1.C5C4=O.CO5.C6O |
CCCC(=O)Nc1cccc(CNC(=O)NCC(C)C)c1 | 634174 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][Ring1][#C] | c17cccc8c1.CCCC2=O.C6C(C)C.C34=O.N27.C58.N35.N46 |
COC(=O)c1cc(C(=O)NCC(C)(C)C)ccc1F | 1099006 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][=C][F] | c15cc6ccc1F.C4C(C)(C)C.C25=O.C36=O.CO2.N34 |
Cc1ccc(C(=O)N2CCCC2CC2CCCCC2)c(=O)[nH]1 | 832658 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch1] | Cc1ccc4c(=O)[nH]1.N13CCCC15.C16CCCCC1.C34=O.C56 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.