SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CN(C)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O | 42838 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][S][Branch1][C][C][=Branch1][C][=O][=O] | c15cccc(Cl)c1Cl.C2(=O)C3.S4(C)(=O)=O.CN2C.N345 |
Cc1occc1C(=O)Nc1ccc2c(c1)OC(F)(F)O2 | 356876 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][O][Ring1][Branch2] | c14ccc2c(c1)OC(F)(F)O2.Cc1occc15.C35=O.N34 |
CC(C(=O)N(C)Cc1ccccc1)S(=O)(=O)c1nncn1C | 634807 | [C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][N][=C][N][Ring1][Branch1][C] | CC(C2=O)S(=O)(=O)c1nncn1C.c14ccccc1.N23C.C34 |
CN(CC(=O)NC(C)(C)C)C(=O)Cc1ccc(-n2cccn2)cc1 | 623309 | [C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O] | c17ccc8cc1.n18cccn1.C5C3=O.C6(C)(C)C.C4(=O)C7.CN45.N36 |
COCC(C)NC(=O)N(C)C(C)c1ccc(S(N)(=O)=O)cc1 | 883970 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c17ccc(S(N)(=O)=O)cc1.C4C5C.C23=O.N36C.C67C.CO4.N25 |
Cc1cccc(OCC(=O)N2CCCC2c2nc(C3CC3)no2)c1 | 1397215 | [C][C][=C][C][=C][C][Branch2][Ring1][N][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][=C][Ring2][Ring1][#Branch1] | Cc1cccc6c1.N14CCCC17.c17nc8no1.C5C4=O.C18CC1.O56 |
CC(C)CC(C)NS(=O)(=O)c1c(N)nc2sccn12 | 721169 | [C][C][Branch1][C][C][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][N][N][=C][S][C][=C][N][Ring1][=Branch2][Ring1][Branch1] | S4(=O)(=O)c1c(N)nc2sccn12.CC(C)CC3C.N34 |
COCCC(=O)Nc1ccc(OCc2noc(C)n2)cc1 | 1893036 | [C][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][O][C][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C] | c17ccc6cc1.c18noc(C)n1.C4CC3=O.CO4.N37.O56.C58 |
CC(OC(=O)CSc1nnnn1C1CC1)C1CCCCC1 | 905567 | [C][C][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][C][C][C][C][Ring1][=Branch1] | c17nnnn16.C15CCCCC1.C2(=O)C4.CC35.C16CC1.O23.S47 |
Cc1nc(N2CCOCC2)ncc1C(=O)Nc1cccc(F)c1 | 1699769 | [C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | Cc1nc4ncc16.c15cccc(F)c1.N14CCOCC1.C36=O.N35 |
N#Cc1cccc(C(=O)Nc2cc(-n3cnnn3)ccc2F)c1 | 627723 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][C][=C][Ring1][O][F][=C][Ring2][Ring1][Branch1] | N#Cc1cccc6c1.c15cc7ccc1F.n17cnnn1.C46=O.N45 |
CC(c1ccc2ccccc2c1)N1CCn2c(nn(C)c2=O)C1 | 1396025 | [C][C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][N][C][=Branch1][#Branch2][=N][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][Ring1][O] | N13CCn2c(nn(C)c2=O)C1.c14ccc2ccccc2c1.CC34 |
C=CCNC(=O)c1cc(-c2ccco2)nn1-c1ccccc1 | 1803329 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cc7nn16.c16ccccc1.c17ccco1.C=CC4.C35=O.N34 |
COCC(C)NC(=O)CC(C)c1cccc(C(F)(F)F)c1 | 1177102 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | c15cccc6c1.C2(=O)CC5C.C3C4C.C6(F)(F)F.CO3.N24 |
CC(C)Cc1nnc(NC(=O)C(C)Sc2nncn2C)s1 | 610087 | [C][C][Branch1][C][C][C][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=C][N][Ring1][Branch1][C][S][Ring1][P] | c16nnc5s1.c17nncn1C.C3(=O)C4C.CC(C)C6.N35.S47 |
COC(=O)c1coc(C(=O)Nc2cc(C3CCCC3)[nH]n2)c1 | 1549288 | [C][O][C][=Branch1][C][=O][C][=C][O][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][NH1][N][=Ring1][#Branch2][=C][Ring2][Ring1][C] | c18coc7c1.c16cc9[nH]n1.C19CCCC1.C48=O.C57=O.CO4.N56 |
Cn1c(COc2cccc(S(C)(=O)=O)c2)cc(=O)n(C)c1=O | 534480 | [C][N][C][Branch2][Ring1][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O] | Cn1c5cc(=O)n(C)c1=O.c14cccc(S(C)(=O)=O)c1.C35.O34 |
COC(=O)C1CC1C(=O)Nc1ccccc1C(=O)C(C)C | 1320813 | [C][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][C][C] | c14ccccc17.C7(=O)C(C)C.C15CC16.C25=O.C36=O.CO2.N34 |
CCNC(=O)CNC(=O)NC(C)c1ccc(F)cc1Cl | 1163963 | [C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl] | c18ccc(F)cc1Cl.C2(=O)C6.C34=O.C78C.CC5.N25.N36.N47 |
CCNc1ccc(Cl)cc1NC(=O)C(C)COC | 1540680 | [C][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][C][O][C] | c15ccc(Cl)cc16.C2(=O)C(C)C3.CC4.N45.N26.O3C |
Cc1nc2cc(O)nn2c(C)c1CCC(=O)N(C)CCC(C)C | 1688638 | [C][C][=N][C][=C][C][Branch1][C][O][=N][N][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][C][C] | Cc1nc2cc(O)nn2c(C)c15.C5CC3=O.C4CC(C)C.N34C |
c1ccc(-c2cc(CNCCc3ccncc3)c3nnnn3c2)cc1 | 304063 | [C][=C][C][=C][Branch2][Ring1][=N][C][C][=C][Branch1][=N][C][N][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=N][N][=N][N][Ring1][Branch1][C][=Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2] | c18cc6c2nnnn2c1.c1ccc8cc1.c17ccncc1.C5C7.C46.N45 |
CC(C)(C)OC(=O)NCCn1nc2ccccn2c1=O | 1342471 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O] | n17nc2ccccn2c1=O.CC5(C)C.C34=O.C6C7.O35.N46 |
O=C(Oc1cccc(-c2nnco2)c1)N1CCOCC1 | 91692 | [O][=C][Branch2][Ring1][Ring1][O][C][=C][C][=C][C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][=C][Ring1][O][N][C][C][O][C][C][Ring1][=Branch1] | c15cccc6c1.N14CCOCC1.c16nnco1.O=C34.O35 |
Cc1cc(C(=O)NCC(=O)NCc2cccs2)nn1C | 541835 | [C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][=N][N][Ring2][Ring1][C][C] | Cc1cc7nn1C.c18cccs1.C5C4=O.C37=O.N35.N46.C68 |
COC(=O)N(C)CCCC(=O)NC(C)c1ccc(C)c(F)c1 | 1306907 | [C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2] | c17ccc(C)c(F)c1.C5CCC4=O.C23=O.N35C.C67C.CO2.N46 |
CCCCN(Cc1ccco1)C(=O)c1[nH]nc(CC)c1C | 1934901 | [C][C][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][NH1][N][=C][Branch1][Ring1][C][C][C][=Ring1][#Branch1][C] | c15[nH]nc7c1C.c16ccco1.CCCC3.N234.C25=O.C46.C7C |
O=C(OCCCn1nc2ccccn2c1=O)c1c(F)cccc1F | 1175991 | [O][=C][Branch2][Ring1][Ring1][O][C][C][C][N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | n16nc2ccccn2c1=O.c15c(F)cccc1F.C4CC6.O=C35.O34 |
CC(C)c1nnc(CN2CCN(c3cccc(Cl)c3)CC2)o1 | 809022 | [C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N][O][Ring2][Ring1][Ring1] | N14CCN5CC1.c15cccc(Cl)c1.c16nnc7o1.CC6C.C47 |
Cc1c(C(=O)N(C)CC2CCC2)nnn1-c1cccc2cccnc12 | 1335341 | [C][C][=C][Branch1][S][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][Ring1][Ring2][N][=N][N][Ring1][=C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1] | c17cccc2cccnc12.Cc1c5nnn17.C16CCC1.C35=O.N34C.C46 |
CCCn1cnnc1C1CCN(C(=O)c2ccc(C)nc2)CC1 | 875664 | [C][C][C][N][C][=N][N][=C][Ring1][Branch1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][C][Ring1][#C] | C16CCN3CC1.c14ccc(C)nc1.n15cnnc16.CCC5.C34=O |
O=C(Nc1scc2c1c(=O)oc1ccccc12)C1CCCO1 | 41971 | [O][=C][Branch2][Ring1][Branch2][N][C][S][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][C][C][C][O][Ring1][Branch1] | c14scc2c1c(=O)oc1ccccc12.C15CCCO1.O=C35.N34 |
Cc1nc(C)n(CC(=O)NC(C)c2cccs2)n1 | 1191320 | [C][C][N][=C][Branch1][C][C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1][N][=Ring1][P] | Cc1nc(C)n5n1.c16cccs1.C5C3=O.C46C.N34 |
Cc1nn(C(=O)C2CC2)c(C)c1S(=O)(=O)N1CCC(C)CC1 | 1793410 | [C][C][=N][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Branch1][C][C][=C][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] | Cc1nn(C4=O)c(C)c1S3(=O)=O.N13CCC(C)CC1.C14CC1 |
CCCNC(=O)CN1CCN(c2c(C)n[nH]c2C)CC1 | 777178 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][N][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][C][C][Ring1][=N] | N15CCN6CC1.c16c(C)n[nH]c1C.C3(=O)C5.CCC4.N34 |
Cc1ccc(C(=O)N2CCN(C(=O)Nc3ccncc3)CC2)cc1 | 771671 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc8cc1.N14CCN5CC1.c17ccncc1.C48=O.C56=O.N67 |
COC(=O)c1ccc(NC(=O)C23CCC(C)(C(=O)C2)C3(C)C)cc1 | 19695 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][Branch1][Branch2][C][=Branch1][C][=O][C][Ring1][Branch2][C][Ring1][=Branch2][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring2] | C127CCC(C)(C(=O)C1)C2(C)C.c18ccc6cc1.C48=O.C57=O.CO4.N56 |
COc1ccc(OCCCN2C(C)COCC2C)cc1 | 1887948 | [C][O][C][=C][C][=C][Branch1][P][O][C][C][C][N][C][Branch1][C][C][C][O][C][C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][C] | N16C(C)COCC1C.c14ccc5cc1.C3CC6.CO4.O35 |
CCc1cccc(C)c1NC(=O)COC(=O)c1ccc(Cl)c(N)c1 | 71488 | [C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][N][=C][Ring1][Branch2] | c17cccc(C)c15.c16ccc(Cl)c(N)c1.C3(=O)C4.C26=O.CC7.N35.O24 |
CCOCC(=O)Nc1cccc(-c2ncc(C)o2)c1 | 905149 | [C][C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][C][=N][C][=C][Branch1][C][C][O][Ring1][=Branch1][=C][Ring1][N] | c16cccc7c1.c17ncc(C)o1.C5C3=O.CC4.O45.N36 |
COC(=O)CCNC(=O)c1nc(SC)n2ccccc12 | 716388 | [C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][N][=C][Branch1][Ring1][S][C][N][C][=C][C][=C][C][=Ring1][O][Ring1][=Branch1] | c16nc7n2ccccc12.C3(=O)CC5.C46=O.CO3.N45.S7C |
CCOc1nc2cccnc2n(CC(=O)N2CCCC2)c1=O | 281192 | [C][C][O][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][C][=O] | c15nc2cccnc2n6c1=O.N13CCCC1.C6C3=O.CC4.O45 |
CCCC(=O)NCC1CCCN(C(=O)c2cc3ccccc3[nH]2)C1 | 934674 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][P] | c17cc2ccccc2[nH]1.C18CCCN5C1.CCCC4=O.C57=O.N46.C68 |
CCCN(CCC)c1cnn(-c2ccccc2)c(=O)c1N | 428101 | [C][C][C][N][Branch1][Ring2][C][C][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][=N][N] | c15cnn6c(=O)c1N.c16ccccc1.CCC3.N345.C4CC |
COc1ccccc1CC(=O)NCC(O)c1ccccc1C | 1217648 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c13ccccc15.c16ccccc1C.C5C2=O.C4C6O.CO3.N24 |
Cc1n[nH]c(-c2cccc(CNC(=O)C3CC=CCC3)c2)n1 | 1373649 | [C][C][=N][NH1][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][=Branch1][=C][Ring1][S][=N][Ring2][Ring1][Branch1] | c18cccc7c1.Cc1n[nH]c8n1.C16CC=CCC1.C46=O.C57.N45 |
Cc1c(C(=O)N2CCCC2Cc2cccc(F)c2)cnn1C | 808079 | [C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=N][N][Ring2][Ring1][Ring2][C] | Cc1c4cnn1C.c16cccc(F)c1.N13CCCC15.C34=O.C56 |
CNC(=O)CC(c1ccc(OC)c(F)c1)C1CC1 | 551961 | [C][N][C][=Branch1][C][=O][C][C][Branch1][S][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2][C][C][C][Ring1][Ring1] | c15ccc3c(F)c1.C2(=O)CC45.C14CC1.CN2.O3C |
COc1ccc(OC)c(NC(=O)CNc2c(C)cccc2C)c1 | 1624593 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | c14ccc5c7c1.c18c(C)cccc1C.C3(=O)C6.CO4.O5C.N37.N68 |
COc1ccc2c(c1)CCN2C(=O)CNC(=O)c1ccccc1 | 806285 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc2c(c1)CCN23.c17ccccc1.C3(=O)C6.C47=O.CO5.N46 |
CCc1ccc(S(=O)(=O)N2CCOC(C)C2)s1 | 469060 | [C][C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][C][Ring1][#Branch1][S][Ring1][#C] | c14ccc(S3(=O)=O)s1.N13CCOC(C)C1.CC4 |
COCc1ccc(C(=O)NCCOc2cc(C)cc(C)c2)o1 | 1569802 | [C][O][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][O][Ring2][Ring1][Ring1] | c16cc(C)cc(C)c1.c19ccc8o1.C38=O.C7C5.CO4.C49.N37.O56 |
C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1C1CC1 | 261908 | [C][=C][C][N][C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][N][=C][Ring1][P][C][C][C][Ring1][Ring1] | n16c7nnc18.c15ccccc1F.C4C3=O.C=CC6.C18CC1.S47.N35 |
CCS(=O)(=O)NCc1ccc(C(=O)N2CC(C)OC(C)C2)cc1 | 852072 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring1][S] | N13CC(C)OC(C)C1.c17ccc6cc1.CCS5(=O)=O.C36=O.N45.C47 |
CCOc1ccnc(N2CCCN(Cc3cn(C)nc3CC)CC2)n1 | 1556711 | [C][C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][C][N][Branch1][=C][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][C][C][Ring1][S][=N][Ring2][Ring1][=Branch1] | N17CCCN6CC1.c15ccnc7n1.c19cn(C)nc18.CC4.O45.C69.C8C |
COCC(O)CN(C)C(=O)Nc1cccn(Cc2ccccc2)c1=O | 1311525 | [C][O][C][C][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O] | c17cccn8c1=O.c19ccccc1.C5C(O)C6.N36C.C34=O.CO5.N47.C89 |
CCN(CC(=O)NC(C)(C)C)C(=O)c1ccc(Cl)cc1OC | 906638 | [C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C] | c18ccc(Cl)cc14.C6C2=O.C7(C)(C)C.N356.C38=O.CC5.N27.O4C |
COc1ccc(C(=O)N(CC2CCCO2)c2ccncc2)cc1OC | 1018129 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][O][C] | c14ccc8cc15.c17ccncc1.C19CCCO1.C38=O.N367.CO4.C69.O5C |
C#CCN1CCC(C(=O)NCc2nc(C(C)(C)C)cs2)CC1 | 1690663 | [C][#C][C][N][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][S][Ring1][=Branch2][C][C][Ring2][Ring1][Ring1] | N14CCC6CC1.c17nc8cs1.C8(C)(C)C.C#CC4.C36=O.N35.C57 |
CCOCC(=O)N1CCc2nc(-c3ccc(F)cc3)ncc2C1 | 868627 | [C][C][O][C][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][=C][Ring1][=N][C][Ring1][P] | N14CCc2nc7ncc2C1.c17ccc(F)cc1.C6C4=O.CC5.O56 |
CNC(=O)c1cnc(C=Cc2ccc(O)cc2)s1 | 891713 | [C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=C][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][Ring1][=C] | C=5c1ccc(O)cc1.c14cnc(C=5)s1.C34=O.CN3 |
CCc1nsc(N2CCN(C(=O)NC(C)CCCO)CC2)n1 | 1315617 | [C][C][C][=N][S][C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][O][C][C][Ring1][#C][=N][Ring2][Ring1][Ring2] | N16CCN3CC1.c17nsc6n1.C5(C)CCCO.C34=O.CC7.N45 |
COC(=O)c1cccc(-c2cccn3nc(N)nc23)c1 | 1253406 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][C][=C][C][=C][N][N][=C][Branch1][C][N][N][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring1][S] | c16cccn2nc(N)nc12.c15cccc6c1.C45=O.CO4 |
Cc1cc(C(=O)NCC(=O)NC2CC2c2cccc(Cl)c2)c(C)o1 | 1163092 | [C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Branch1][C][C][O][Ring2][Ring1][#Branch1] | Cc1cc7c(C)o1.c18cccc(Cl)c1.C5C4=O.C16CC18.C37=O.N35.N46 |
CC(C)C(=O)NCCNC(=O)NC(C)(C)c1ccc(F)cc1Cl | 1061519 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl] | c18ccc(F)cc1Cl.CC(C)C2=O.C78(C)C.C5C6.C34=O.N25.N36.N47 |
O=C(Nc1cc(N2CCOCC2)ncn1)C1CCCO1 | 1148478 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=N][Ring1][N][C][C][C][C][O][Ring1][Branch1] | c14cc5ncn1.N15CCOCC1.C16CCCO1.O=C36.N34 |
CC(=O)N1CCC(N(C(=O)Nc2cccc(Cl)c2)C2CC2)CC1 | 51440 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch2][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][Ring2] | N13CCC7CC1.c16cccc(Cl)c1.CC3=O.N478.C45=O.C18CC1.N56 |
NC(=O)Nc1ccc(NC(=O)c2scnc2C2CC2)cc1 | 1341650 | [N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][P] | c15ccc6cc1.c17scnc18.NC3=O.C47=O.C18CC1.N35.N46 |
CC(O)CN(C)C(=O)c1csc(-c2ccco2)n1 | 1840167 | [C][C][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][#Branch2] | c15csc6n1.c16ccco1.CC(O)C4.N34C.C35=O |
CS(=O)(=O)N1CCCCC1C(=O)N1CCCC(c2ccn[nH]2)C1 | 1017901 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][Ring1][O] | N14CCCCC15.N13CCCC6C1.c16ccn[nH]1.CS4(=O)=O.C35=O |
COC(=O)C1CN(Cc2ccc(-c3cccc(F)c3)s2)CCO1 | 1440370 | [C][O][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][Ring1][N][C][C][O][Ring2][Ring1][Ring1] | C16CN5CCO1.c18cccc(F)c1.c17ccc8s1.C46=O.CO4.C57 |
Cc1cc(C(=O)NC(C)c2ccc(OCC(=O)NC3CC3)cc2)[nH]n1 | 775176 | [C][C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][=N][O][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][=C][NH1][N][=Ring2][Ring1][Branch2] | c1%11ccc7cc1.Cc1cc%10[nH]n1.C6C5=O.C4%10=O.C8%11C.C19CC1.N48.O67.N59 |
CCC(=O)Nc1ccc(S(=O)(=O)N(C(C)C)C2CCC2)cc1 | 1154861 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C][C][Ring1][Ring2][C][=C][Ring1][P] | c16ccc(S5(=O)=O)cc1.CCC3=O.C17CCC1.N457.C4(C)C.N36 |
Cc1noc(NC(=O)c2ccc(OCc3ccccc3)nc2)n1 | 943354 | [C][C][=N][O][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=C][=N][Ring2][Ring1][=Branch1] | c18ccc6nc1.Cc1noc7n1.c19ccccc1.C48=O.N47.O56.C59 |
Cc1cn2c(-c3nc(C4CC4)nn3-c3ccncc3C)csc2n1 | 879103 | [C][C][=C][N][C][Branch2][Ring1][Branch2][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][N][Ring1][Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][S][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][#Branch1] | Cc1cn2c6csc2n1.c16nc7nn15.c15ccncc1C.C17CC1 |
CC(=O)Nc1cccc(NC(=O)C(C)Cc2ccccc2F)c1C | 1178343 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][Ring1][C] | c15cccc6c1C.c17ccccc1F.C4(=O)C(C)C7.CC3=O.N35.N46 |
Cc1ncc(C(C)NC2CCN(CC(F)(F)F)C2)s1 | 1914379 | [C][C][=N][C][=C][Branch2][Ring1][Branch2][C][Branch1][C][C][N][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][S][Ring2][Ring1][C] | Cc1ncc6s1.C15CCN4C1.C4C(F)(F)F.C36C.N35 |
COC1CCCC(OC(=O)CC2c3ccccc3C=CN2C(C)=O)C1 | 1700598 | [C][O][C][C][C][C][C][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][#Branch2][C][Branch1][C][C][=O][C][Ring2][Ring1][#Branch1] | C4(=O)CC1c2ccccc2C=CN15.C16CCCC7C1.C5(C)=O.CO6.O47 |
CNC(=O)CNC(=O)COc1ccccc1-c1ccccc1 | 194947 | [C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccccc17.c17ccccc1.C2(=O)C6.C3(=O)C4.CN2.N36.O45 |
COCCN1CC(C(=O)Nc2cc(Cl)ccc2Cl)CC1=O | 1069050 | [C][O][C][C][N][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][S][=O] | c15cc(Cl)ccc1Cl.N17CC6CC1=O.C4C7.C36=O.CO4.N35 |
CCN(CC)C(=O)CCC(=O)N(C)C1CC(C)(OC)C1(C)C | 1300305 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][Ring1][O][C][C][Ring1][#Branch1][Branch1][C][C][C] | C17CC4(C)C1(C)C.C2(=O)CCC3=O.N256.N37C.CC5.C6C.O4C |
CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc3c(c2)ncn3C)cc1 | 968329 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring2] | c16ccc(S(=O)(=O)O5)cc1.c15ccc2c(c1)ncn2C.CC4=O.N46 |
Cc1ccccc1C(C)NC(=O)NCCNC(=O)OC(C)(C)C | 1004045 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | Cc1ccccc1%10.C6(C)(C)C.C7%10C.C34=O.C8C9.C25=O.N37.N48.N59.O26 |
CC(C)(C)C(=O)CNC(=O)Cc1ccc(Br)cc1 | 1014562 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | CC(C)(C)C(=O)C3.c14ccc(Br)cc1.C2(=O)C4.N23 |
O=C1CCCN1CCc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | 410905 | [O][=C][C][C][C][N][Ring1][Branch1][C][C][C][=N][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][S][Ring1][=N] | c15ccc(Cl)c(Cl)c1.O=C1CCCN13.c14nc5cs1.C3C4 |
CC(C)(C)CC(=O)NCc1cnn(-c2ccccc2)c1 | 1626476 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O] | CC(C)(C)CC3=O.c15cnn6c1.c16ccccc1.N34.C45 |
O=C1c2ccccc2S(=O)(=O)N1CC(O)c1ccc(Cl)cc1 | 1057738 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][O][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | O=C1c2ccccc2S(=O)(=O)N13.c14ccc(Cl)cc1.C3C4O |
N#CC(CCC(=O)N1CCCCC1)c1ccc(F)cc1 | 1125251 | [N][#C][C][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | N#CC3CCC2=O.c13ccc(F)cc1.N12CCCCC1 |
Cc1nnc(-c2cn(CC(=O)NC3CC3)c3ccccc23)o1 | 863741 | [C][C][=N][N][=C][Branch2][Ring1][O][C][=C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][O][Ring2][Ring1][Branch1] | c17cn6c2ccccc12.Cc1nnc7o1.C6C4=O.C15CC1.N45 |
O=C1OCCN1CCN1CCOC(c2ccccc2Cl)C1 | 939508 | [O][=C][O][C][C][N][Ring1][Branch1][C][C][N][C][C][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=N] | N13CCOC5C1.c15ccccc1Cl.O=C1OCCN14.C4C3 |
Cn1cc(C(=O)Nc2nc(-c3nccn3C)cs2)c(C(C)(C)C)n1 | 1920363 | [C][N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=N][C][=C][N][Ring1][Branch1][C][=C][S][Ring1][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][#Branch1] | Cn1cc6c7n1.c15nc8cs1.c18nccn1C.C7(C)(C)C.C46=O.N45 |
CCCCN1CC(C(=O)NCc2ccc3c(c2)OCO3)CC1=O | 170966 | [C][C][C][C][N][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring2][Ring1][C][=O] | c18ccc2c(c1)OCO2.N17CC6CC1=O.CCCC7.C46=O.N45.C58 |
Clc1ccc2c(c1)CN(Cc1nc(C3CCCC3)no1)CC2 | 1393635 | [Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch2][Ring1][C][C][C][=N][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][O][Ring1][#Branch2][C][C][Ring2][Ring1][C] | Clc1ccc2c(c1)CN4CC2.c15nc6no1.C16CCCC1.C45 |
CC(C)NC(=O)CCCNC(=O)c1cccs1 | 939094 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | C2(=O)CCC5.c16cccs1.CC4C.C36=O.N24.N35 |
COc1ccc(CCC(=O)N2CCOCC2(C)C)cc1 | 469380 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][Branch1][C][C][C][C][=C][Ring2][Ring1][C] | N13CCOCC1(C)C.c14ccc5cc1.C5CC3=O.CO4 |
COCCOc1ccccc1NC(=O)C1CC1c1ccccc1F | 1576200 | [C][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c15ccccc16.c18ccccc1F.C17CC18.C3C4.C27=O.CO3.O45.N26 |
CSc1nnc(CCCNC(=O)N2CCCC2)n1C1CCCC1 | 1574793 | [C][S][C][=N][N][=C][Branch1][S][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][Ring1][S][C][C][C][C][C][Ring1][Branch1] | c18nnc6n17.N14CCCC1.C17CCCC1.C6CC5.C34=O.CS8.N35 |
COCCOC(=O)c1cn(-c2ccc(C)cc2)nn1 | 1560456 | [C][O][C][C][O][C][=Branch1][C][=O][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=N][Ring1][N] | c17ccc(C)cc1.c16cn7nn1.C4C5.C36=O.CO4.O35 |
Cc1ccc(CNC(=O)c2ccc(OCC3CCCO3)cc2)cc1 | 79996 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc%10cc1.c18ccc6cc1.C19CCCO1.C48=O.C7%10.N47.O56.C59 |
CC(NC(=O)Cn1c(=O)cnc2ccccc21)c1ccc(Cl)cc1 | 269054 | [C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | n15c(=O)cnc2ccccc21.c16ccc(Cl)cc1.C3(=O)C5.CC46.N34 |
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