SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cn1nnnc1NCc1ccc(-c2ccccc2F)o1 | 93013 | [C][N][N][=N][N][=C][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring1][N] | c16ccccc1F.Cn1nnnc14.c15ccc6o1.N34.C35 |
Cc1c(F)c(F)c(CN2CCOC2=O)c(F)c1F | 1471880 | [C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][#Branch2][C][N][C][C][O][C][Ring1][Branch1][=O][C][Branch1][C][F][=C][Ring1][S][F] | Cc1c(F)c(F)c4c(F)c1F.N13CCOC1=O.C34 |
CCCc1nc(C)c(C(=O)NCCNC(=O)c2ccccc2)s1 | 578239 | [C][C][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2] | c19nc(C)c7s1.c18ccccc1.CCC9.C37=O.C5C6.C48=O.N35.N46 |
O=C(Nc1nnc(C(F)(F)F)s1)c1ccc2c(c1)OCO2 | 3799 | [O][=C][Branch2][Ring1][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][=Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15ccc2c(c1)OCO2.c14nnc6s1.C6(F)(F)F.O=C35.N34 |
CC(C)Oc1ccc(CNC(=O)NCC(=O)NC(C)(C)C)cn1 | 643180 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=N][Ring2][Ring1][Ring1] | c16ccc%10cn1.C8C4=O.C9(C)(C)C.CC5C.C23=O.O56.C7%10.N27.N38.N49 |
CCn1c(C)nnc1CNC(C)c1nnnn1-c1ccccc1 | 1758281 | [C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][C][N][C][Branch1][C][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | n14c5nnc1C.c16nnnn17.c17ccccc1.C36C.CC4.C25.N23 |
Cn1cc(NC(=O)NCc2ccccc2CO)c(C(F)(F)F)n1 | 1477009 | [C][N][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][=Branch1] | Cn1cc6c7n1.c18ccccc19.C7(F)(F)F.C34=O.N36.N45.C58.C9O |
CC(=O)NC(CC(=O)Nc1cc(C)ccc1C)c1ccccc1Cl | 443418 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c15cc(C)ccc1C.c16ccccc1Cl.C46CC3=O.CC2=O.N24.N35 |
COCCCC(=O)Nc1ccc(-n2nc(C)c(Cl)c2C)cc1 | 395771 | [C][O][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][N][N][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][=C][Ring1][=C] | n16nc(C)c(Cl)c1C.c15ccc6cc1.C4CCC3=O.CO4.N35 |
N#Cc1ccc(CNS(=O)(=O)C2CCOCC2)cc1 | 726474 | [N][#C][C][=C][C][=C][Branch2][Ring1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][P] | S4(=O)(=O)C1CCOCC1.N#Cc1ccc5cc1.C35.N34 |
Nc1cc(C(=O)NC2CC2)ccc1OCCc1ccccc1 | 1637253 | [N][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][N][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nc1cc7ccc15.c18ccccc1.C37=O.C16CC1.C4C8.N36.O45 |
O=C(CCc1cccc(Br)c1)NCC(O)C1CC1 | 971904 | [O][=C][Branch1][=C][C][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][C][C][Branch1][C][O][C][C][C][Ring1][Ring1] | c15cccc(Br)c1.O=C2CC5.C3C4O.C14CC1.N23 |
CCOc1ccc(C(=O)C(C#N)c2nc3ccccc3[nH]2)cc1OC | 622584 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][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][Ring2][O][C] | c18nc2ccccc2[nH]1.c15ccc7cc16.C7(=O)C8C#N.CC4.O45.O6C |
COc1ccccc1CC(C)(C)C(=O)Nc1nc2ccc(F)cn2n1 | 1902151 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][N][=C][C][=C][C][Branch1][C][F][=C][N][Ring1][#Branch1][N][=Ring1][#Branch2] | c15nc2ccc(F)cn2n1.c14ccccc16.C6C(C)(C)C3=O.CO4.N35 |
COc1ccc(OCCNC(=O)NCC2CC2)cc1 | 415026 | [C][O][C][=C][C][=C][Branch1][S][O][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][=C][Ring1][P] | c16ccc7cc1.C5C8.C34=O.C1%10CC1.CO6.O57.N38.N49.C9%10 |
COCc1nn(Cc2cnoc2-c2ccc(Cl)cc2)c(=O)o1 | 1438150 | [C][O][C][C][=N][N][Branch2][Ring1][Ring2][C][C][C][=N][O][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][Ring2][Ring1][Ring1] | c15nn4c(=O)o1.c17ccc(Cl)cc1.c16cnoc17.CO3.C35.C46 |
CCN(CC)C(=O)CSc1ccc(C)cc1N | 487679 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N] | c16ccc(C)cc1N.C2(=O)C5.N234.CC3.C4C.S56 |
COC(=O)c1cccc(NC(=O)c2ccc(-n3cccn3)cc2)c1O | 903868 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][=C][Ring2][Ring1][Ring2][O] | c17cccc6c1O.c18ccc9cc1.n19cccn1.C47=O.C58=O.CO4.N56 |
Cc1cc(NC(=O)NCc2nnc3ccccn23)no1 | 652875 | [C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=N][O][Ring2][Ring1][Ring1] | c18nnc2ccccn12.Cc1cc7no1.C45=O.N47.N56.C68 |
O=C(NCc1noc(-c2ccco2)n1)c1cc2c([nH]c1=O)CCC2 | 1352840 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=N][O][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][C][=C][Branch1][=Branch1][NH1][C][Ring1][=Branch1][=O][C][C][C][Ring1][Branch2] | c15cc2c([nH]c1=O)CCC2.c16noc7n1.c17ccco1.O=C35.N34.C46 |
Cc1c(C(=O)NCCC(=O)N2CCCC2)oc2ccccc12 | 196373 | [C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][O][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1] | Cc1c6oc2ccccc12.C5CC4=O.N14CCCC1.C36=O.N35 |
CN(Cc1ccco1)C(C(N)=O)c1cccc(F)c1 | 1436322 | [C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c15cccc(F)c1.c14ccco1.C35C(N)=O.CN23.C24 |
CC(NCc1ccc([S+](C)[O-])cc1)C(=O)NCc1ccco1 | 1281192 | [C][C][Branch2][Ring1][C][N][C][C][=C][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | c17ccc([S+](C)[O-])cc1.CC3C2=O.c16ccco1.N34.C47.N25.C56 |
Cc1ccsc1CN(C)C(=O)NCc1cnn(-c2ccccc2)c1 | 271998 | [C][C][C][=C][S][C][=Ring1][Branch1][C][N][Branch1][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] | Cc1ccsc17.c18cnn9c1.c19ccccc1.N35C.C34=O.C57.N46.C68 |
CC(C)NC(=O)NCC1C(C)OC(C)(C)N1C(=O)OC(C)(C)C | 1219747 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][O][C][Branch1][C][C][Branch1][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | C19C(C)OC(C)(C)N15.C6(C)(C)C.CC7C.C34=O.C25=O.N37.N48.C89.O26 |
CC(=O)N1Cc2ccccc2CC1C(=O)Nc1cc(C)ccc1C | 72223 | [C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C] | N13Cc2ccccc2CC16.c15cc(C)ccc1C.CC3=O.C46=O.N45 |
COCc1cccc(NC(=O)Nc2cnn(Cc3ccccc3)c2)c1 | 1153508 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][=C][Ring2][Ring1][=Branch1] | c1%10cccc7c1.c18cnn9c1.c1%11ccccc1.C45=O.CO6.C6%10.N47.N58.C9%11 |
Cc1nc(CNc2ccc(F)cc2Cl)cs1 | 456611 | [C][C][=N][C][Branch1][#C][C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][=C][S][Ring1][#C] | c14ccc(F)cc1Cl.Cc1nc5cs1.C35.N34 |
Cc1ccc(C)c(C(C)NCC(=O)NCc2ccco2)c1 | 290694 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][C][Branch1][C][C][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][Ring2] | Cc1ccc(C)c8c1.c17ccco1.C5C3=O.C48C.N45.N36.C67 |
Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N(C)C)c12 | 412798 | [C][C][=N][N][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring2][Ring1][Branch1][Ring1][P] | Cc1nn(C)c2nc6cc5c12.c16ccccc1.C45=O.N4(C)C |
Cc1cc(-c2cnc(NCc3ccco3)nc2-c2ccco2)on1 | 1024959 | [C][C][C][=C][Branch2][Ring1][O][C][=C][N][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][N][=C][Ring1][=N][C][=C][C][=C][O][Ring1][Branch1][O][N][=Ring2][Ring1][#Branch1] | c18cnc5nc17.Cc1cc8on1.c16ccco1.c17ccco1.N45.C46 |
CC(NC(=O)CCc1ccc(C2CC2C)o1)c1nnc2n1CCC2 | 601389 | [C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][#Branch1][C][C][C][Ring1][Ring1][C][O][Ring1][=Branch2][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1] | c15nnc2n1CCC2.c16ccc7o1.C3(=O)CC6.C17CC1C.CC45.N34 |
O=C(Cc1ccc(F)cc1)NCCNc1ccc(-n2cccn2)nn1 | 912371 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][N][=N][Ring1][O] | c17ccc(F)cc1.c16ccc8nn1.n18cccn1.O=C3C7.C4C5.N34.N56 |
COC(=O)c1cc(O)cc(NC(=O)OC(C)(C)C)c1 | 1217250 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C] | c17cc6cc(O)c1.C5(C)(C)C.C27=O.C34=O.CO2.N46.O35 |
CCCCNC(=O)NCC(=O)Nc1ccc(F)c(F)c1F | 806025 | [C][C][C][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F] | c17ccc(F)c(F)c1F.CCCC5.C6C4=O.C23=O.N25.N36.N47 |
COC(=O)C1CCN(S(=O)(=O)c2cccc(C)c2)CC1 | 459214 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring1][S] | S4(=O)(=O)c1cccc(C)c1.C15CCN4CC1.C35=O.CO3 |
COc1ccccc1C(C)NC(=O)c1ccc(OCC(N)=O)cc1 | 297039 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][C][=C][Ring1][O] | c14ccccc18.c17ccc5cc1.C3C(N)=O.C68C.C27=O.CO4.N26.O35 |
CC1CCN(C(=O)COc2ccc(CC(N)=O)cc2)C(C)C1 | 1890698 | [C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2][C][Branch1][C][C][C][Ring2][Ring1][Branch1] | CC1CCN3C(C)C1.c15ccc6cc1.C3(=O)C4.C6C(N)=O.O45 |
O=c1c(Cc2ccccc2)nn2cnnc2n1CCO | 1252543 | [O][=C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][C][=N][N][=C][Ring1][Branch1][N][Ring1][S][C][C][O] | O=c1c4nn2cnnc2n13.c15ccccc1.C3CO.C45 |
CCC1CCCC(NC(=O)Nc2ccnn2C(C)C)C1 | 1159002 | [C][C][C][C][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][C][Ring2][Ring1][C] | C18CCCC6C1.c15ccnn17.C34=O.C7(C)C.CC8.N36.N45 |
O=C(Nc1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1)NC1CC1 | 579797 | [O][=C][Branch2][Ring1][S][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][N][C][C][C][Ring1][Ring1] | c1%10ccc2cc[nH]c2c1.c17ccc8cc1.O=C45.C6%10=O.C19CC1.N47.N68.N59 |
O=S(=O)(N1CCOCC1)N1CCCCC1CCn1cccn1 | 1156388 | [O][=S][=Branch1][C][=O][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][C][N][C][=C][C][=N][Ring1][Branch1] | O=S(=O)(N1CCOCC1)N1CCCCC13.n12cccn1.C3C2 |
CCOCCNC(=O)c1c(F)ccc(OCC)c1F | 1347513 | [C][C][O][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][Branch1][Ring2][O][C][C][=C][Ring1][#Branch2][F] | c18c(F)ccc6c1F.C4C7.C28=O.CC3.O34.N27.O56.C5C |
CCNC(=O)c1ccc(NC(=O)C2CC=CC2)cc1 | 1165784 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][C][=C][Ring1][=C] | c18ccc6cc1.C17CC=CC1.C38=O.C47=O.CC5.N35.N46 |
CC(=O)OCCc1sc(=O)n(Cc2cnc(C)nc2N)c1C | 1879608 | [C][C][=Branch1][C][=O][O][C][C][C][S][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N][C][=Ring1][#C][C] | c16sc(=O)n5c1C.c17cnc(C)nc1N.CC3=O.C4C6.O34.C57 |
NC(=O)Cc1csc(NC(=O)c2ccc(Cl)cc2F)n1 | 268888 | [N][C][=Branch1][C][=O][C][C][=C][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][=N][Ring1][S] | c15ccc(Cl)cc1F.c16csc4n1.NC(=O)C6.C35=O.N34 |
O=C(Cc1ccc(N2CCCC2=O)cc1)Nc1ccc(F)cc1 | 163212 | [O][=C][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc6cc1.c14ccc(F)cc1.N16CCCC1=O.O=C3C5.N34 |
Cc1ccc(-c2noc(Cn3ccc(=O)c4ccccc43)n2)nn1 | 1471905 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=N][O][C][Branch2][Ring1][Ring1][C][N][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=N][Ring1][P][N][=N][Ring2][Ring1][#Branch1] | n15ccc(=O)c2ccccc21.Cc1ccc7nn1.c17noc6n1.C56 |
CC(CO)N(Cc1ccccc1)C(=O)Nc1ccccc1 | 1075857 | [C][C][Branch1][Ring1][C][O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccccc1.c16ccccc1.CC4CO.N245.C23=O.C57.N36 |
C#CCN1CCN(C(=O)NCC2Cc3ccccc3O2)CC1 | 1911837 | [C][#C][C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring2][Ring1][Ring1] | C18Cc2ccccc2O1.N16CCN4CC1.C#CC6.C45=O.N57.C78 |
O=C(NC1CC1)c1ccc(S(=O)(=O)NCC2CCCCC2)cc1 | 90893 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][P] | c17ccc(S5(=O)=O)cc1.C18CCCCC1.O=C37.C16CC1.N36.N45.C48 |
O=C(NCCc1ccccc1Cl)NCc1ccc2c(c1)OCCO2 | 850431 | [O][=C][Branch1][=N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c18ccc2c(c1)OCCO2.c17ccccc1Cl.O=C34.C5C7.N35.N46.C68 |
COc1ccc(-c2noc(-c3ccc([S+](C)[O-])cc3)n2)cc1OC | 1063311 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][O][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][=C][Ring1][=Branch2][=N][Ring1][=C][C][=C][Ring2][Ring1][Ring2][O][C] | c17ccc([S+](C)[O-])cc1.c14ccc6cc15.c16noc7n1.CO4.O5C |
COc1ncccc1NC(=O)NC(C)c1nncn1C | 1829569 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][N][=C][N][Ring1][Branch1][C] | c14ncccc16.c17nncn1C.C23=O.C57C.CO4.N26.N35 |
CC(C)Oc1ccccc1-c1cnnc(N)c1C(N)=O | 1885432 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=N][C][Branch1][C][N][=C][Ring1][#Branch1][C][Branch1][C][N][=O] | c15cnnc(N)c14.c13ccccc15.CC2C.C4(N)=O.O23 |
Cc1ccccc1Cc1cnc(NC(=O)c2ccoc2)s1 | 519322 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][S][Ring1][=N] | Cc1ccccc17.c16cnc4s1.c15ccoc1.C35=O.C67.N34 |
CN(Cc1cccc(C#N)c1)C(=O)Cn1ncc(=O)c2ccccc21 | 607071 | [C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=Branch1][C][=O][C][N][N][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | n15ncc(=O)c2ccccc21.c16cccc(C#N)c1.C3(=O)C5.CN34.C46 |
CC1CCc2c(sc3nc(CCC(N)=O)[nH]c(=O)c23)C1 | 651171 | [C][C][C][C][C][=C][Branch2][Ring1][Branch2][S][C][N][=C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][NH1][C][=Branch1][C][=O][C][Ring1][#C][=Ring1][N][C][Ring2][Ring1][Ring1] | CC1CCc2c(sc3nc4[nH]c(=O)c23)C1.C4CC(N)=O |
Cc1cc(C)cc(NC(=O)c2cc3n(n2)CCCO3)c1 | 1394479 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][O][Ring1][#Branch1][=C][Ring2][Ring1][Ring1] | c16cc2n(n1)CCCO2.Cc1cc5cc(C)c1.C46=O.N45 |
CCOC(C)C(=O)NC(C)c1ccc(C)c(F)c1 | 1306930 | [C][C][O][C][Branch1][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] | c16ccc(C)c(F)c1.C4(C)C2=O.C56C.CC3.O34.N25 |
Fc1cccc(N2CCCC2)c1NCc1noc(-c2cccs2)n1 | 1289551 | [F][C][=C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O][N][C][C][=N][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2] | Fc1cccc4c15.c16noc7n1.N14CCCC1.c17cccs1.N35.C36 |
Cc1nn(C)c(=O)c(C(=O)Nc2ccccc2Br)c1C | 1883978 | [C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=C][Ring2][Ring1][C][C] | Cc1nn(C)c(=O)c5c1C.c14ccccc1Br.C35=O.N34 |
Cc1ccc(C(C)N2Cc3nc(N4CCCC4)ncc3C2=O)c(C)c1 | 616900 | [C][C][=C][C][=C][Branch2][Ring1][N][C][Branch1][C][C][N][C][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=C][Ring1][O][C][Ring1][=C][=O][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] | N16Cc2nc5ncc2C1=O.Cc1ccc7c(C)c1.N15CCCC1.C67C |
CCn1nc(C)cc1C(=O)Nc1nnc(-c2cccs2)o1 | 257252 | [C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][Ring1][#Branch2] | n16nc(C)cc15.c14nnc7o1.c17cccs1.C35=O.CC6.N34 |
Cc1ccc2c(c1)CCNC2CNC(=O)c1ccccc1 | 1529846 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1ccc2c(c1)CCNC2C4.c15ccccc1.C35=O.N34 |
CNC(=O)c1cccc(COc2cccc(F)c2C#N)c1 | 1464621 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][#N][=C][Ring1][P] | c15cccc(F)c1C#N.c16cccc7c1.C36=O.CN3.C47.O45 |
Cc1nnnn1-c1cccc(NC(=O)c2ccccn2)c1 | 518594 | [C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][#C] | c16cccc4c1.Cc1nnnn16.c15ccccn1.C35=O.N34 |
COc1ccc(NC(=O)COc2ccccc2-c2nc(C)no2)cc1 | 1652851 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] | c15ccc7cc1.c16ccccc18.c18nc(C)no1.C3(=O)C4.CO5.N37.O46 |
CCCN(CCO)C(=O)Nc1ccc(F)c(Cl)c1 | 892379 | [C][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | c16ccc(F)c(Cl)c1.CCC4.N245.C5CO.C23=O.N36 |
CC(C)(C#N)NC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1 | 1140418 | [C][C][Branch1][C][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][S][Ring1][#C] | c17ccc2c(c1)OCCO2.c16ccc7s1.CC5(C)C#N.C46=O.N45 |
Cc1cc(C(=O)N2CCN(C(=O)C3(C#N)CCCCC3)CC2)c(C)o1 | 1846188 | [C][C][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][C][C][C][C][Ring1][Branch2][C][C][Ring1][S][=C][Branch1][C][C][O][Ring2][Ring1][Branch2] | C16(C#N)CCCCC1.Cc1cc7c(C)o1.N14CCN5CC1.C47=O.C56=O |
O=C(Nc1cccc2ncccc12)c1ccc(-n2ccnn2)cc1 | 1734039 | [O][=C][Branch1][S][N][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O] | c14cccc2ncccc12.c15ccc6cc1.n16ccnn1.O=C35.N34 |
Cc1noc(C2CCCN2C(=O)C2CCC(=O)N2)n1 | 1396741 | [C][C][=N][O][C][Branch2][Ring1][=Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][=N][Ring2][Ring1][C] | Cc1noc5n1.C15CCCN13.C14CCC(=O)N1.C34=O |
c1cnc(NCCCn2nnc3ccccc32)nc1 | 431566 | [C][=C][N][=C][Branch2][Ring1][C][N][C][C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][=C][Ring2][Ring1][Ring1] | n16nnc2ccccc21.c1cnc5nc1.C4CC6.N45 |
CCN(CC1CCCO1)C(=O)NCc1cccnc1-n1cncn1 | 988931 | [C][C][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=N][C][=N][Ring1][Branch1] | c18cccnc19.C17CCCO1.n19cncn1.N245.C23=O.CC4.C57.N36.C68 |
O=C(Cc1ccccc1)NCC(=O)Nc1cccc2ncccc12 | 245852 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c16cccc2ncccc12.c17ccccc1.O=C3C7.C5C4=O.N35.N46 |
O=C(NCc1cccs1)c1sc2ncccc2c1-n1cccc1 | 281723 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][C][=C][C][=C][Ring1][Branch1] | c15sc2ncccc2c17.c16cccs1.n17cccc1.O=C35.N34.C46 |
C#CCN(Cc1ccco1)C(=O)Nc1ccccc1F | 695689 | [C][#C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16ccccc1F.c17ccco1.C#CC4.N245.C23=O.C57.N36 |
COc1ccc(S(=O)(=O)Nc2cccc3[nH]ncc23)cc1OC | 746547 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc(S6(=O)=O)cc15.c17cccc2[nH]ncc12.CO4.N67.O5C |
Cc1cc(NC(=O)NCC2CCC(C)(C)CC2)nn1C | 1321023 | [C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][=N][N][Ring2][Ring1][C][C] | C17CCC(C)(C)CC1.Cc1cc6nn1C.C34=O.N36.N45.C57 |
CN(CC(=O)NC(C)(C)C)c1cc(=O)n2ccccc2n1 | 1819408 | [C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O] | c16cc(=O)n2ccccc2n1.C4C3=O.C5(C)(C)C.CN46.N35 |
CN(Cc1ccccc1N1CCCCC1)c1cn[nH]c(=O)c1Cl | 275050 | [C][N][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][C][=N][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1][Cl] | c13cn[nH]c(=O)c1Cl.c15ccccc14.N14CCCCC1.CN23.C25 |
C#CCN1CCN(C(=O)NC(C)c2cc(C)sc2C)CC1 | 1363662 | [C][#C][C][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][C][C][Ring2][Ring1][C] | N15CCN3CC1.c17cc(C)sc1C.C#CC5.C34=O.C67C.N46 |
COc1ccc(CCNC(=O)c2nc3nccc(C)n3n2)cc1OC | 279145 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][Branch1][C][C][N][Ring1][#Branch1][N][=Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][O][C] | c18nc2nccc(C)n2n1.c15ccc9cc16.C9C7.C48=O.CO5.N47.O6C |
Cn1nc2n(c1=O)CCN(S(=O)(=O)c1ccc(F)c(Cl)c1)C2 | 1384135 | [C][N][N][=C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C][N][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring2][Ring1][Ring1] | Cn1nc2n(c1=O)CCN3C2.S3(=O)(=O)c1ccc(F)c(Cl)c1 |
C=CCN(CC1CCCCC1)S(=O)(=O)c1cc(C(N)=O)n(C)c1 | 954117 | [C][=C][C][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][Branch1][C][C][C][=Ring1][=Branch2] | S4(=O)(=O)c1cc5n(C)c1.C16CCCCC1.C=CC2.N234.C5(N)=O.C36 |
O=C(CN1CCCCC1=O)NCc1coc(-c2cccs2)n1 | 1757595 | [O][=C][Branch1][O][C][N][C][C][C][C][C][Ring1][=Branch1][=O][N][C][C][=C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2] | N15CCCCC1=O.c16coc7n1.c17cccs1.O=C3C5.N34.C46 |
COC(=O)C(NC(=O)c1cnc(C2CCCO2)s1)c1ccccc1 | 1351312 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cnc8s1.c17ccccc1.C3(=O)C57.C18CCCO1.C46=O.CO3.N45 |
O=C1COc2ccc(S(=O)(=O)Nc3ccc(F)c(F)c3)cc2N1 | 1645671 | [O][=C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C][N][Ring2][Ring1][=Branch1] | O=C1COc2ccc(S4(=O)=O)cc2N1.c15ccc(F)c(F)c1.N45 |
CC(C)N1CC(C(=O)NCc2cccnc2-n2cncn2)CC1=O | 534306 | [C][C][Branch1][C][C][N][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=N][C][=N][Ring1][Branch1][C][C][Ring2][Ring1][Ring2][=O] | N16CC5CC1=O.c17cccnc18.n18cncn1.CC6C.C35=O.N34.C47 |
O=C(CSc1ccncc1)Nc1ccc(Br)cc1F | 799315 | [O][=C][Branch1][O][C][S][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F] | c14ccc(Br)cc1F.c15ccncc1.O=C2C3.S35.N24 |
COc1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2)cc1 | 52762 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | c16ccc8cc1.c17ccc(F)cc1.C5C4=O.C38=O.CO6.O35.N47 |
CCOC(=O)CNC(=O)c1sc2nc(C)cc(C)c2c1N | 1766346 | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=Ring1][O][N] | c17sc2nc(C)cc(C)c2c1N.C3(=O)C6.C47=O.CC5.O35.N46 |
CCC(=O)N(Cc1ccncc1)c1nc2c(C)cc(Cl)cc2s1 | 510771 | [C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][C][C][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][S][Ring1][O] | c15nc2c(C)cc(Cl)cc2s1.c16ccncc1.CCC3=O.N345.C46 |
CC(C)(C)Oc1c(F)cc(NC(=O)c2cnns2)cc1F | 1932343 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=C][Branch1][C][F][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][N][=N][S][Ring1][Branch1][C][=C][Ring1][#C][F] | c15c(F)cc6cc1F.c17cnns1.CC4(C)C.C37=O.O45.N36 |
CCC(=O)Nc1cccc(C(=O)NCCc2ncc(C)s2)c1 | 1062770 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][=C][Ring1][P] | c16cccc7c1.c18ncc(C)s1.CCC3=O.C47=O.C5C8.N36.N45 |
COc1ccc(NC(=O)C23CCC(CC2=O)C3(C)C)c(OC)c1 | 514606 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][=O][C][Ring1][Branch2][Branch1][C][C][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | C128CCC(CC1=O)C2(C)C.c15ccc7c6c1.C48=O.CO5.N47.O6C |
Cc1cccc(COC(=O)c2cc(=O)[nH]c3ccccc23)c1 | 1784027 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | c16cc(=O)[nH]c2ccccc12.Cc1cccc7c1.C46=O.C57.O45 |
Cc1nc2cc(NC(=O)NCC(C)Cn3cccn3)ccc2o1 | 1555916 | [C][C][=N][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][N][C][=C][C][=N][Ring1][Branch1][=C][C][=C][Ring2][Ring1][Ring1][O][Ring2][Ring1][=Branch1] | Cc1nc2cc7ccc2o1.C6C(C)C8.n18cccn1.C45=O.N47.N56 |
CNC(=O)C1CCCN(C(=O)c2ccc(NC(=O)C(C)(C)C)cc2)C1 | 347052 | [C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=N][C][Ring2][Ring1][Branch1] | C17CCCN4C1.c18ccc6cc1.C5(=O)C(C)(C)C.C37=O.C48=O.CN3.N56 |
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