SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1ccc2c(c1)N(CCC(=O)NC1CCCC1)C(=O)C(C)O2 | 1763719 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][O][Ring2][Ring1][Ring1] | Cc1ccc2c(c1)N(CCC3=O)C(=O)C(C)O2.C14CCCC1.N34 |
Cc1ccc(NC(=O)c2n[nH]cc2Br)cc1F | 1628946 | [C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][Br][C][=C][Ring1][#C][F] | Cc1ccc4cc1F.c15n[nH]cc1Br.C35=O.N34 |
CNC(=O)COc1ccccc1OCC(F)(F)F | 905246 | [C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F] | c15ccccc16.C4C(F)(F)F.C2(=O)C3.CN2.O35.O46 |
CCNc1nnc(SCc2nc(Cc3ccccc3)no2)s1 | 418580 | [C][C][N][C][=N][N][=C][Branch2][Ring1][Branch1][S][C][C][=N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][N][S][Ring2][Ring1][Ring1] | c16nnc%10s1.c17nc8no1.c19ccccc1.CC4.N46.S5%10.C57.C89 |
CCCCC(CC)C(=O)N1CCN(C(=O)c2ccco2)CC1 | 64812 | [C][C][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N] | CCCCC(CC)C3=O.N13CCN4CC1.c15ccco1.C45=O |
COc1ccc(NC(=O)Nc2ccc(Cl)cn2)cc1 | 126172 | [C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=C][Ring1][P] | c15ccc7cc1.c16ccc(Cl)cn1.C34=O.CO5.N37.N46 |
COc1ccc(C(=O)NCC(=O)c2cccs2)cc1OC | 713560 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][P][O][C] | c14ccc8cc15.c17cccs1.C6C7=O.C38=O.CO4.N36.O5C |
Cc1cc(NC(=O)CSc2nnc(C)s2)no1 | 1585081 | [C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][=N][O][Ring1][S] | Cc1cc5no1.c16nnc(C)s1.C3(=O)C4.N35.S46 |
Nc1c(C(=O)NCC2CC2)nsc1C(=O)NCc1ccco1 | 909310 | [N][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][=N][S][C][=Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | Nc1c7nsc18.c19ccco1.C37=O.C1%10CC1.C48=O.N35.C5%10.N46.C69 |
Cc1ccc(CCCCC(=O)Nc2cncnc2N(C)C)cc1 | 1749203 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][=C][N][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc6cc1.C6CCCC3=O.c15cncnc14.N4(C)C.N35 |
O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1c[nH]c2ccccc12 | 507555 | [O][=C][Branch2][Ring1][=Branch1][N][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][N][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c15c[nH]c2ccccc12.c16ccc(F)cc1.c14nnc6o1.O=C35.N34 |
CC(=O)c1ccc(NC(=O)c2ccc(F)cc2-n2cnnn2)cc1 | 229536 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] | c16ccc(F)cc17.c15ccc4cc1.n17cnnn1.CC5=O.C36=O.N34 |
CC(=O)NCCNC(=O)c1cc2cccc(N)c2[nH]1 | 849547 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] | c17cc2cccc(N)c2[nH]1.CC3=O.C5C6.C47=O.N35.N46 |
CC(=O)c1cccc(NC(=O)C(C)N2CCc3cc(F)ccc3C2)c1 | 1415864 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=C][Ring2][Ring1][=Branch1] | N15CCc2cc(F)ccc2C1.c17cccc6c1.C4(=O)C5C.CC7=O.N46 |
Cn1cnnc1CCC(=O)N1CCC(Oc2cccc(F)c2)CC1 | 1887649 | [C][N][C][=N][N][=C][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][=C] | N13CCC4CC1.c15cccc(F)c1.Cn1cnnc16.C6CC3=O.O45 |
Cc1ccccc1CNC(=O)COC(=O)c1cccc(C)c1N | 150831 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N] | c16cccc(C)c1N.Cc1ccccc17.C3(=O)C4.C26=O.C57.N35.O24 |
Cc1nc2ccccc2n1CCNC(=O)c1cnccn1 | 208822 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1] | Cc1nc2ccccc2n16.c15cnccn1.C6C4.C35=O.N34 |
O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)c1ccno1 | 204401 | [O][=C][Branch2][Ring1][O][N][C][=N][N][=C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][O][Ring1][#C][C][=C][C][=N][O][Ring1][Branch1] | c17ccc2c(c1)CCCC2.c15nnc7o1.c16ccno1.O=C46.N45 |
Cn1ccnc1SCC(=O)Nc1ccc2c(c1)COC2=O | 38368 | [C][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][=O] | c15ccc2c(c1)COC2=O.Cn1ccnc16.C4C3=O.S46.N35 |
Cc1cc(C)c(NC(=O)CCn2nnc3ccccc3c2=O)c(C)n1 | 1757547 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][Branch1][C][C][=N][Ring2][Ring1][Branch2] | n16nnc2ccccc2c1=O.Cc1cc(C)c5c(C)n1.C4(=O)CC6.N45 |
CC(C)Cn1cc(NC(=O)N2CCC(O)C2)cn1 | 1561718 | [C][C][Branch1][C][C][C][N][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][Ring1][=Branch1][C][=N][Ring1][=C] | n16cc5cn1.N14CCC(O)C1.CC(C)C6.C34=O.N35 |
COc1ccc(O)c(C(=O)NCC2COCCO2)c1 | 566923 | [C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][O][C][C][O][Ring1][=Branch1][=C][Ring1][P] | c14ccc(O)c6c1.C17COCCO1.C36=O.CO4.N35.C57 |
COc1cccc(C(O)Cn2cnc3sc(C)cc3c2=O)c1 | 1337935 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][Branch1][C][O][C][N][C][=N][C][S][C][Branch1][C][C][=C][C][=Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][Ring2] | n15cnc2sc(C)cc2c1=O.c14cccc6c1.C6(O)C5.CO4 |
COCc1nc2cc3c(cc2n1Cc1ccc(C#N)cc1)OCCO3 | 422419 | [C][O][C][C][=N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][O][C][C][O][Ring2][Ring1][C] | c16nc2cc3c(cc2n15)OCCO3.c17ccc(C#N)cc1.CO4.C46.C57 |
Cc1ccc2cccc(Oc3ncnc(N4CCCC4)c3N)c2n1 | 538792 | [C][C][=C][C][=C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=N][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O][N][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][#Branch1] | Cc1ccc2cccc6c2n1.c15ncnc7c1N.N17CCCC1.O56 |
Cn1cc(NC2CCCc3ccccc32)ccc1=O | 494210 | [C][N][C][=C][Branch1][S][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][Ring1][P][=O] | N4C1CCCc2ccccc21.Cn1cc4ccc1=O |
COc1ccc(SCC(=O)N2CCCCC2C)cc1 | 819505 | [C][O][C][=C][C][=C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][=C][Ring1][P] | c14ccc6cc1.N13CCCCC1C.C5C3=O.CO4.S56 |
C=CCNS(=O)(=O)c1ccc(C(=O)Nc2nnc(C)s2)cc1 | 1801925 | [C][=C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][Ring1][#C] | S5(=O)(=O)c1ccc7cc1.c16nnc(C)s1.C=CC4.C37=O.N45.N36 |
N#CCCN(CCC#N)C(=O)Cc1ccc(N2CCCC2=O)cc1 | 733410 | [N][#C][C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N] | c16ccc7cc1.N17CCCC1=O.N#CCC4.C5CC#N.C3(=O)C6.N345 |
Cc1ccc2nc(NC(=O)CCc3cccc(N)c3)sc2c1 | 1797099 | [C][C][=C][C][=C][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][S][C][Ring1][P][=C][Ring2][Ring1][Branch1] | Cc1ccc2nc5sc2c1.c16cccc(N)c1.C4(=O)CC6.N45 |
CC(C)Cc1nnc(NC(=O)c2ccc(F)c(F)c2)s1 | 1817732 | [C][C][Branch1][C][C][C][C][=N][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][S][Ring1][S] | c15ccc(F)c(F)c1.c16nnc4s1.CC(C)C6.C35=O.N34 |
Nc1ccccc1N(CCO)C(=O)CC(F)(F)F | 481660 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][F] | Nc1ccccc14.C2(=O)CC(F)(F)F.N234.C3CO |
O=C(Nc1cc(-n2cnnn2)ccc1Cl)c1cccc(F)c1 | 614619 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][C][=C][Ring1][O][Cl][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c14cc6ccc1Cl.c15cccc(F)c1.n16cnnn1.O=C35.N34 |
Cc1cc(-c2nc(C3CCOC3)no2)ccc1N1CCOCC1 | 1504654 | [C][C][=C][C][Branch1][P][C][=N][C][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][=N][O][Ring1][#Branch2][=C][C][=C][Ring1][S][N][C][C][O][C][C][Ring1][=Branch1] | Cc1cc6ccc14.c16nc5no1.N14CCOCC1.C15CCOC1 |
Cc1csc(NC(=O)CSc2nnnn2CC(F)(F)F)n1 | 1870726 | [C][C][=C][S][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][Ring2] | Cc1csc5n1.c17nnnn16.C6C(F)(F)F.C3(=O)C4.N35.S47 |
Cc1oncc1C(=O)Nc1ccc(NC(=O)c2ccsc2)cc1 | 746347 | [C][C][O][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][=C][Ring1][=C] | c15ccc6cc1.Cc1oncc17.c18ccsc1.C37=O.C48=O.N35.N46 |
CC(=O)NCCOC(=O)c1cc(Cl)c(C)c(NC(C)=O)c1 | 117432 | [C][C][=Branch1][C][=O][N][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][N] | c18cc7c(C)c(Cl)c1.CC3=O.C6C5.C28=O.C4(C)=O.N36.O25.N47 |
O=C1CN(Cc2c[nH]nc2-c2ccc(F)cc2)CCN1 | 753644 | [O][=C][C][N][Branch2][Ring1][Ring2][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][N][Ring2][Ring1][Ring1] | O=C1CN3CCN1.c15ccc(F)cc1.c14c[nH]nc15.C34 |
COc1ccnc(N2CCc3ncnc(N(C)C)c3C2)n1 | 884822 | [C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch1][N][C][C][C][=N][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][C][Ring1][=N][=N][Ring2][Ring1][Ring1] | N15CCc2ncnc6c2C1.c14ccnc5n1.N6(C)C.CO4 |
COc1ccccc1CNC(=O)NCc1cn(-c2ccccc2)nn1 | 1293484 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O] | c15ccccc19.c18cn%10nn1.c1%10ccccc1.C34=O.CO5.C69.N36.N47.C78 |
Cc1cc(C)n(-c2ccc(NC(=O)NC(C)C)cc2F)n1 | 638180 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][=N][F][N][=Ring2][Ring1][Ring2] | c17ccc6cc1F.Cc1cc(C)n7n1.C34=O.C5(C)C.N36.N45 |
C=CCCCN(C)C(=O)c1ccc(N2CCNC2=O)cc1 | 1119431 | [C][=C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][C][=C][Ring1][N] | c15ccc6cc1.N16CCNC1=O.C=CCCC4.N34C.C35=O |
CS(=O)(=O)N1CCCC(c2cc(C(F)(F)F)nc(N)n2)C1 | 1026192 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch1][C][N][=N][Ring1][O][C][Ring1][P] | c15cc4nc(N)n1.N13CCCC5C1.CS3(=O)=O.C4(F)(F)F |
COc1ccc(F)cc1C(=O)N1CCC(CN2CCOCC2)CC1 | 1239644 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=N] | c14ccc(F)cc16.N13CCC7CC1.N15CCOCC1.C36=O.CO4.C57 |
CCCN(Cc1cc2ccccc2[nH]c1=O)C(=O)c1ccco1 | 193785 | [C][C][C][N][Branch1][P][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | c17cc2ccccc2[nH]c1=O.c16ccco1.CCC4.N345.C36=O.C57 |
CC(=O)Nc1cccc2c1CCN(C(=O)NCCC(C)(C)C)C2 | 771015 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C] | c17cccc2c1CCN4C2.C6CC(C)(C)C.CC3=O.C45=O.N37.N56 |
O=C(c1ccc(C(F)(F)F)cc1)N1CCN(CCO)CC1 | 422709 | [O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2] | c14ccc5cc1.N12CCN3CC1.C5(F)(F)F.O=C24.C3CO |
CCC(OC)C(=O)Nc1ccc(-c2csc(C)n2)cc1 | 1835902 | [C][C][C][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][Ring1][N] | c15ccc6cc1.CCC4C3=O.c16csc(C)n1.O4C.N35 |
CCCCC(=O)OCc1cc(=O)n2nc(C)sc2n1 | 280619 | [C][C][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=Branch1][C][=O][N][N][=C][Branch1][C][C][S][C][Ring1][=Branch1][=N][Ring1][O] | c15cc(=O)n2nc(C)sc2n1.CCCCC3=O.O34.C45 |
CCOC(C)c1nc(CS(=O)(=O)c2ccc(F)cc2)cs1 | 1163222 | [C][C][O][C][Branch1][C][C][C][=N][C][Branch2][Ring1][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][S][Ring1][S] | C6S(=O)(=O)c1ccc(F)cc1.c15nc6cs1.C45C.CC3.O34 |
O=C(c1ccc(NC(=O)N2CCOCC2C2CC2)cc1)N1CCCC1 | 1360508 | [O][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][C][N][C][C][C][C][Ring1][Branch1] | c17ccc6cc1.N15CCOCC18.N13CCCC1.O=C37.C45=O.C18CC1.N46 |
CC(C)C(=O)NCCNC(=O)CN1CCCCCC1=O | 369550 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][N][C][C][C][C][C][C][Ring1][#Branch1][=O] | N16CCCCCC1=O.CC(C)C2=O.C3(=O)C6.C4C5.N24.N35 |
CC(=O)N1CCC(C(=O)NC(c2ccc(C)cc2)C2CC2)CC1 | 1693810 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][Ring2] | N13CCC6CC1.c18ccc(C)cc1.CC3=O.C46=O.C578.C17CC1.N45 |
COc1ccc(Cl)cc1CNCC(F)(F)F | 459609 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][C][Branch1][C][F][Branch1][C][F][F] | c12ccc(Cl)cc15.C4C(F)(F)F.CO2.C35.N34 |
CCSc1cc(C(=O)NCCCn2cccn2)ccn1 | 660596 | [C][C][S][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1][=C][C][=N][Ring1][P] | c18cc6ccn1.n17cccn1.C4CC7.C36=O.CC5.S58.N34 |
CC(=O)NCC(=O)N(C)C(c1ccccc1)c1ccc(F)cc1 | 1198522 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17ccc(F)cc1.c16ccccc1.C4C3=O.CC2=O.N35C.C567.N24 |
c1ccc(-n2cc(NCc3ccc4c(c3)OCCO4)cn2)cc1 | 1914382 | [C][=C][C][=C][Branch2][Ring1][=N][N][C][=C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c17ccc2c(c1)OCCO2.c1ccc8cc1.n18cc6cn1.N56.C57 |
COc1cccc2c1OCCCC2n1ncc(C#N)c1N | 848362 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][#Branch1][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N] | c13cccc2c1OCCCC2n1ncc(C#N)c1N.CO3 |
O=C(NCC1CCN(c2ncccn2)CC1)c1cc(C2CC2)on1 | 1082226 | [O][=C][Branch2][Ring1][Branch1][N][C][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][N][=Ring1][Branch2] | C17CCN5CC1.c15ncccn1.c16cc8on1.O=C36.C18CC1.N34.C47 |
Cc1ncc(CNC(=O)NC(C)CCC(C)C)s1 | 1580250 | [C][C][=N][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Branch1][C][C][C][S][Ring1][P] | C5(C)CCC(C)C.Cc1ncc6s1.C23=O.C46.N24.N35 |
COCCNC(=O)N(Cc1ccccc1)C(C)C | 471030 | [C][O][C][C][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C] | c18ccccc1.C4C5.C23=O.N367.C7(C)C.CO4.N25.C68 |
CC(c1ccccc1)N(C)C(=O)CNc1cc(C#N)ccc1Cl | 1313338 | [C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][Cl] | c15cc(C#N)ccc1Cl.c16ccccc1.C2(=O)C4.CC36.N23C.N45 |
CCCC(C#N)(CCC)NC(=O)C1CCN(C(C)=O)CC1 | 1460956 | [C][C][C][C][Branch1][Ring1][C][#N][Branch1][Ring2][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2] | CCCC4(C#N)CCC.C15CCN3CC1.C25=O.C3(C)=O.N24 |
O=c1c(CN2CCOCC2)coc2ccc(Cl)cc12 | 1801628 | [O][=C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][C][Ring1][#Branch1] | O=c1c4coc2ccc(Cl)cc12.N13CCOCC1.C34 |
CC(C)C(=O)N1CCCC1C(=O)NCc1ccc(C(F)(F)F)cc1 | 752738 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c16ccc7cc1.N12CCCC15.CC(C)C2=O.C7(F)(F)F.C35=O.N34.C46 |
CC(=O)N1CCc2cc(S(=O)(=O)NCCC(C)C)ccc21 | 28880 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][=C][C][=C][Ring1][#C][Ring2][Ring1][C] | N13CCc2cc(S5(=O)=O)ccc21.C4CC(C)C.CC3=O.N45 |
COc1ccc(NC(=O)C(C)Oc2ccccc2)cc1OC | 30181 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][O][C] | c15ccc8cc17.c16ccccc1.C3(=O)C4C.CO5.N38.O46.O7C |
C=CCNC(=O)c1cccc(N2C(=O)CCS2(=O)=O)c1 | 220289 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring1][=C] | N16C(=O)CCS1(=O)=O.c15cccc6c1.C=CC4.C35=O.N34 |
CCOCCCNC(=O)c1c[nH]nc1-c1ccc2c(c1)OCCO2 | 528707 | [C][C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c18ccc2c(c1)OCCO2.c17c[nH]nc18.C5CC6.C37=O.CC4.O45.N36 |
COCCNc1ncc(Br)c2cccc(C)c12 | 1531643 | [C][O][C][C][N][C][=N][C][=C][Branch1][C][Br][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][N][Ring1][#Branch1] | c15ncc(Br)c2cccc(C)c12.C3C4.CO3.N45 |
COc1cccc(NC(=O)C(C)(C)C)c1CCO | 512394 | [C][O][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=N][C][C][O] | c13cccc4c15.C2(=O)C(C)(C)C.C5CO.CO3.N24 |
CS(=O)(=O)N1CCc2cc(C(=O)NCCc3ccccc3)ccc21 | 141088 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][P][Ring2][Ring1][Ring2] | N16CCc2cc7ccc21.c18ccccc1.CS6(=O)=O.C47=O.C5C8.N45 |
Cc1ccc(Oc2ccccc2)c(NC(=O)NCc2ncnn2C)c1 | 1339659 | [C][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=N][C][=N][N][Ring1][Branch1][C][=C][Ring2][Ring1][Branch2] | Cc1ccc5c8c1.c16ccccc1.c19ncnn1C.C34=O.O56.N38.N47.C79 |
CC(C)(C)C(=O)NCC1CCN(S(C)(=O)=O)CC1 | 588413 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2] | C15CCN4CC1.CC(C)(C)C2=O.S4(C)(=O)=O.N23.C35 |
Cc1cc(=O)n(Cc2cc(Br)cs2)cn1 | 1825326 | [C][C][=C][C][=Branch1][C][=O][N][Branch1][N][C][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1][C][=N][Ring1][=C] | Cc1cc(=O)n3cn1.c14cc(Br)cs1.C34 |
Cc1noc(C)c1C(C)NC(=O)N(C)C(C)c1cccc(O)c1 | 1049279 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | Cc1noc(C)c16.c17cccc(O)c1.C46C.C23=O.N35C.C57C.N24 |
O=C(Nc1nc(-c2cccc(Cl)c2)ns1)c1ccoc1 | 1836246 | [O][=C][Branch2][Ring1][=Branch1][N][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][S][Ring1][N][C][C][=C][O][C][=Ring1][Branch1] | c16cccc(Cl)c1.c14nc6ns1.c15ccoc1.O=C35.N34 |
CCC(=O)Nc1cccc(NC(=O)NCC2CC2C)c1 | 1649955 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][=C][Ring1][#C] | c17cccc8c1.CCC3=O.C19CC1C.C45=O.N37.N48.N56.C69 |
CC(C)c1cc(CNC(=O)Cn2ccc(=O)c3ccccc32)on1 | 1073624 | [C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][O][N][=Ring2][Ring1][Branch1] | n16ccc(=O)c2ccccc21.c17cc8on1.C4(=O)C6.CC7C.C58.N45 |
COc1ccc(CCC(=O)N2CCNC(=O)C2c2ccccc2)cc1 | 836814 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] | N13CCNC(=O)C16.c14ccc5cc1.c16ccccc1.C5CC3=O.CO4 |
CC(=O)Nc1cc(C(=O)N(C)Cc2cccc(C#N)c2)ccc1C | 626625 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][C][=C][Ring2][Ring1][Ring1][C] | c16cc7ccc1C.c18cccc(C#N)c1.CC3=O.C47=O.N45C.N36.C58 |
CN(Cc1ccc(F)c(Cl)c1)C(C(N)=O)c1cccc(F)c1 | 1436289 | [C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c14ccc(F)c(Cl)c1.c15cccc(F)c1.C35C(N)=O.CN23.C24 |
Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)N1CCNC(=O)C1 | 393378 | [C][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1] | Cc1ccc(S3(=O)=O)cc14.N12CCNC(=O)C1.N3(C)C.C24=O |
N#Cc1cccc(C(=O)N2CCC(O)C2Cc2ccncc2)c1 | 1512446 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][Ring1][=Branch1][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | N#Cc1cccc4c1.N13CCC(O)C15.c16ccncc1.C34=O.C56 |
CN(CC1COc2ccccc2O1)C(=O)c1cccc2ccccc12 | 482388 | [C][N][Branch1][S][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | C16COc2ccccc2O1.c15cccc2ccccc12.CN34.C35=O.C46 |
Cc1ccc(NCC(=O)N(C)C2(C#N)CCCCC2)cc1F | 732374 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][Ring1][C][#N][C][C][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2][F] | Cc1ccc6cc1F.C15(C#N)CCCCC1.C4C3=O.N35C.N46 |
O=C(NCCc1ccccn1)c1cc(F)cc(F)c1 | 250275 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | c14cc(F)cc(F)c1.c15ccccn1.O=C24.C3C5.N23 |
CCc1ccc(C(C)NC(=O)COc2ncnc3sccc23)cc1 | 513343 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=N][C][=N][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1] | c16ncnc2sccc12.c18ccc9cc1.C4(=O)C5.C79C.CC8.N47.O56 |
CCn1c2ccccc2n2c(=O)n(CC(=O)NC(C)(C)C)nc12 | 222892 | [C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][N][=C][Ring2][Ring1][Branch1][Ring1][=C] | n15c2ccccc2n2c(=O)n6nc12.C6C3=O.C4(C)(C)C.CC5.N34 |
CCOc1ccc(-c2cc(C(=O)OC)n(-c3ccccn3)n2)cc1N | 1258731 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=Ring1][#C][C][=C][Ring2][Ring1][Branch1][N] | c16ccc9cc1N.c19cc7n8n1.c18ccccn1.C47=O.CC5.O56.O4C |
CCCc1[nH]nc(N)c1-c1ccc(OC)cc1OC | 552985 | [C][C][C][C][NH1][N][=C][Branch1][C][N][C][=Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C] | c15ccc2cc13.c14[nH]nc(N)c15.CCC4.O2C.O3C |
Cc1cc(C)n2nc(CC(=O)NCC(C)(C)c3ccncc3)nc2n1 | 1414069 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][Ring1][N][=Ring2][Ring1][Branch2] | Cc1cc(C)n2nc6nc2n1.c17ccncc1.C5C7(C)C.C6C4=O.N45 |
O=C(c1ccc2[nH]cnc2c1)N(Cc1c(F)cccc1Cl)C1CC1 | 1647055 | [O][=C][Branch1][=C][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][C][Ring1][Ring1] | c16ccc2[nH]cnc2c1.c17c(F)cccc1Cl.O=C36.N345.C15CC1.C47 |
COc1cscc1C(=O)Nc1ccc(Cl)cc1 | 5487 | [C][O][C][=C][S][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14ccc(Cl)cc1.c13cscc15.C25=O.CO3.N24 |
CC(=O)N1CC(=O)c2c1ccc(Br)c2Cl | 57025 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][Cl] | N13CC(=O)c2c1ccc(Br)c2Cl.CC3=O |
Cc1cc(C(N)=O)ccc1NC(=O)N1CC2CCC1C2 | 683943 | [C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1] | Cc1cc6ccc15.N14CC2CCC1C2.C6(N)=O.C34=O.N35 |
Cc1ccc(C(=O)CCC(=O)C(C#N)c2nc3ccccc3[nH]2)cc1C | 557434 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch2][C] | C4(=O)CCC(=O)C5C#N.c15nc2ccccc2[nH]1.Cc1ccc4cc1C |
Cc1noc(C)c1CC(=O)N1CCN(CC(=O)NC(C)C)CC1 | 387835 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Ring1][=N] | Cc1noc(C)c16.N12CCN4CC1.C6C2=O.C4C3=O.C5(C)C.N35 |
Cn1ncc2c(=O)[nH]c(NCCOc3cccc4ccccc34)nc21 | 941043 | [C][N][N][=C][C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][Ring1][N][C][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][C][=Ring2][Ring1][Branch1][Ring2][Ring1][Branch2] | Cn1ncc2c(=O)[nH]c8nc21.c16cccc2ccccc12.C7C5.N78.O56 |
CS(=O)(=O)c1cccc(C(=O)N2CCC(O)(CO)CC2)c1 | 919514 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch1][Ring1][C][O][C][C][Ring1][=Branch2][=C][Ring1][P] | CS(=O)(=O)c1cccc4c1.N13CCC5(O)CC1.C34=O.C5O |
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