SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C1CCc2cc(C(=O)Cn3cnc4ccsc4c3=O)ccc2N1 | 598741 | [O][=C][C][C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][=C][C][=C][Ring2][Ring1][Ring1][N][Ring2][Ring1][#Branch1] | O=C1CCc2cc5ccc2N1.n16cnc2ccsc2c1=O.C5(=O)C6 |
CC1COCCN1C(=O)CN(C)S(C)(=O)=O | 600435 | [C][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O] | CC1COCCN12.C2(=O)C3.S4(C)(=O)=O.N34C |
Cc1c(C(=O)Nc2ccc3nn[nH]c3c2)cnn1-c1ccncc1 | 1396129 | [C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=N][N][Ring1][P][C][=C][C][=N][C][=C][Ring1][=Branch1] | c15ccc2nn[nH]c2c1.Cc1c6cnn17.c17ccncc1.C46=O.N45 |
CNc1cc(C(=O)N2CCN3CCNC(=O)C3C2)ccn1 | 879464 | [C][N][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][Ring1][O][=C][C][=N][Ring2][Ring1][Ring1] | N14CCN2CCNC(=O)C2C1.c15cc6ccn1.C46=O.CN5 |
Cc1cc(NC(=O)c2ccn3cncc3c2)c2ncccc2c1 | 1411474 | [C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][N][C][=N][C][=C][Ring1][Branch1][C][=Ring1][=Branch2][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | Cc1cc5c2ncccc2c1.c16ccn2cncc2c1.C46=O.N45 |
COc1c(Cl)cccc1NC(=O)c1cnn(C)c1 | 665540 | [C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | c13c4cccc1Cl.c15cnn(C)c1.C25=O.CO3.N24 |
COC(=O)CCc1nc(Cn2cnc(C3CCC3)cc2=O)no1 | 1344209 | [C][O][C][=Branch1][C][=O][C][C][C][=N][C][Branch2][Ring1][Ring1][C][N][C][=N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=C][C][Ring1][#Branch2][=O][=N][O][Ring1][P] | n15cnc8cc1=O.c16nc7no1.C4(=O)CC6.C18CCC1.CO4.C57 |
CCN(c1ccccc1)S(=O)(=O)c1ccccc1N | 1587346 | [C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N] | S3(=O)(=O)c1ccccc1N.c14ccccc1.N234.CC2 |
CCN(CC)C(=O)CCC(=O)N(C)c1ccc2nc(C)sc2c1 | 1300963 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][N][=C][Branch1][C][C][S][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c17ccc2nc(C)sc2c1.C3(=O)CCC4=O.N356.N47C.CC5.C6C |
O=C(NC1CCCC2(C1)OCCO2)c1cc(Cl)ccn1 | 1926097 | [O][=C][Branch2][Ring1][C][N][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1] | C14CCCC2(C1)OCCO2.c15cc(Cl)ccn1.O=C35.N34 |
O=C(Cc1noc2ccccc12)NCc1ccncc1 | 593088 | [O][=C][Branch1][#C][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | c15noc2ccccc12.c16ccncc1.O=C3C5.N34.C46 |
COCCn1nc(-c2ccc(OC)cc2)cc(C(C)=O)c1=O | 1244280 | [C][O][C][C][N][N][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][P][=O] | n16nc7cc5c1=O.c17ccc4cc1.C3C6.C5(C)=O.CO3.O4C |
OCc1c(-c2ccncc2)nc2sc(-c3ccccc3)nn12 | 844583 | [O][C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring2][Ring1][Ring2][Ring1][O] | c14c5nc2sc6nn12.c15ccncc1.c16ccccc1.OC4 |
CCC1CN(C(=O)c2c(C)nn(C)c2OC)CCC1c1ccccc1 | 1065496 | [C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][O][C][C][C][C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1] | C16CN3CCC17.c15c(C)nn(C)c14.c17ccccc1.C35=O.CC6.O4C |
CC(C)(C)OC(=O)NCc1ccc(S(N)(=O)=O)cc1 | 899873 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c16ccc(S(N)(=O)=O)cc1.CC4(C)C.C23=O.O24.N35.C56 |
CCOc1ccc2nc(C(=O)N(C)Cc3ccccc3)cn2n1 | 1573661 | [C][C][O][C][C][=C][C][=N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring1][S][N][=Ring2][Ring1][Ring2] | c16ccc2nc8cn2n1.c19ccccc1.C48=O.N47C.CC5.O56.C79 |
CC(C)COCCC(=O)Nc1ccccc1NC(=O)N1CCCC1 | 811280 | [C][C][Branch1][C][C][C][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | c17ccccc18.C6CC2=O.N14CCCC1.CC(C)C5.C34=O.O56.N27.N38 |
Cc1cc(CN(C)C(=O)NC(C)c2ccc(C#N)cc2)no1 | 626181 | [C][C][=C][C][Branch2][Ring1][O][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=N][O][Ring2][Ring1][Branch1] | c18ccc(C#N)cc1.Cc1cc7no1.N35C.C34=O.C68C.C57.N46 |
COC(=O)CN(C(=O)c1ccc(NC(=O)C2CC2C)cc1)C(C)C | 1564050 | [C][O][C][=Branch1][C][=O][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][=C][Ring1][=N][C][Branch1][C][C][C] | c1%10ccc8cc1.C3(=O)C6.C19CC1C.N467.C4%10=O.C59=O.C7(C)C.CO3.N58 |
O=C1NCC2(CCN(CC(=O)c3ccccc3)CC2)O1 | 1724679 | [O][=C][N][C][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][O][Ring2][Ring1][Ring1] | O=C1NCC2(CCN4CC2)O1.c15ccccc1.C4C5=O |
Cc1cc(C)c(NC(=O)CN(C)C(=O)c2cnc(C)cn2)c(C)c1 | 167241 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | Cc1cc(C)c6c(C)c1.c17cnc(C)cn1.C3(=O)C5.N45C.C47=O.N36 |
Cc1ccc(OC2CCN(Cc3cnnn3C)CC2)cc1C | 1423893 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][C][N][Branch1][#Branch2][C][C][=C][N][=N][N][Ring1][Branch1][C][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring2][C] | Cc1ccc5cc1C.C14CCN6CC1.c17cnnn1C.O45.C67 |
CCN(Cc1cccs1)C(=O)Cc1csc(-c2ccccn2)n1 | 1894781 | [C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][O] | c17csc8n1.c18ccccn1.c16cccs1.C3(=O)C7.N345.CC4.C56 |
Cc1cc(C)cc(NC(=O)c2cccc(-n3cccn3)n2)c1 | 1184261 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=N][Ring1][O][=C][Ring2][Ring1][Branch1] | Cc1cc5cc(C)c1.c16cccc7n1.n17cccn1.C46=O.N45 |
COCC(=O)N(Cc1cccs1)CC1CCCO1 | 1858703 | [C][O][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][C][C][C][O][Ring1][Branch1] | c17cccs1.C16CCCO1.C3C2=O.N245.CO3.C47.C56 |
CC(=O)NCc1ccc(C(=O)COc2ccc(C(N)=O)cc2)s1 | 827777 | [C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][S][Ring2][Ring1][C] | c15ccc8cc1.c19ccc7s1.C7(=O)C4.CC3=O.C8(N)=O.N36.C69.O45 |
CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1C | 246280 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][C] | c15ccc2[nH]c(=O)[nH]c2c1.c17c(C)[nH]c6c1C.CC7=O.C46=O.N45 |
C=CCNC(=O)c1cc2c(n(-c3ccccc3)c1=O)CCCC2=O | 64206 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O][C][C][C][C][Ring1][#C][=O] | c16cc2c(n7c1=O)CCCC2=O.c17ccccc1.C=CC5.C46=O.N45 |
Cc1ccccc1-n1c(N)cc(=O)n(Cc2ccco2)c1=O | 11476 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][N][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][=C][=O] | n15c(N)cc(=O)n3c1=O.Cc1ccccc15.c14ccco1.C34 |
O=S(=O)(CC1CCCCC1)c1nccn1C1CC1 | 1160010 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][=N][C][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1] | O=S(=O)(C2)c1nccn13.C12CCCCC1.C13CC1 |
CNC(=O)c1ccc(CN(C(=O)Cc2ccc(C)s2)C2CC2)cc1 | 780356 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring2] | c17ccc9cc1.c18ccc(C)s1.C4(=O)C8.C37=O.N456.C16CC1.CN3.C59 |
O=C(CNC(=O)c1cccc(F)c1)NCc1cccc2ccccc12 | 1933283 | [O][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c18cccc2ccccc12.c17cccc(F)c1.O=C3C5.C47=O.N45.N36.C68 |
COC(=O)c1ccc(C)c(S(=O)(=O)NCCNC(C)=O)c1 | 436688 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][Branch1][C][C][=O][=C][Ring1][P] | c17ccc(C)c(S6(=O)=O)c1.C27=O.C4C5.C3(C)=O.CO2.N46.N35 |
CN(Cc1cn[nH]c1)C(=O)c1cc(-c2ccccc2F)on1 | 954325 | [C][N][Branch1][=Branch2][C][C][C][=N][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][N][=Ring1][N] | c17ccccc1F.c15cc7on1.c16cn[nH]c1.CN34.C35=O.C46 |
Cc1c(C)c2ccc(NC(=O)c3c(F)cccc3F)cc2[nH]c1=O | 1661712 | [C][C][=C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring1][P][NH1][C][Ring2][Ring1][=Branch1][=O] | Cc1c(C)c2ccc5cc2[nH]c1=O.c16c(F)cccc1F.C46=O.N45 |
CC(C)(C)C1CCC(C(=O)N2CCOCC2)CC1 | 41705 | [C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=C] | C15CCC4CC1.N13CCOCC1.CC5(C)C.C34=O |
CC(O)CN(C)C(=O)C(C)Oc1cccc(Cl)c1 | 728605 | [C][C][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c14cccc(Cl)c1.C2(=O)C3C.CC(O)C5.N25C.O34 |
N#Cc1ccc(Cn2nc(-c3ccccc3F)ccc2=O)cc1 | 599065 | [N][#C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Branch1] | N#Cc1ccc5cc1.n14nc6ccc1=O.c16ccccc1F.C45 |
NC(=O)c1cccc(CNC(=O)NCCC2CC3CCC2C3)c1 | 1225679 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][=C][Ring2][Ring1][Ring2] | c18cccc%10c1.C19CC2CCC1C2.NC8=O.C45=O.C7C9.C6%10.N46.N57 |
Cc1ncc(C(=O)Nc2ccc(F)c(F)c2)c(N)n1 | 1885948 | [C][C][=N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][N][=N][Ring2][Ring1][C] | Cc1ncc5c(N)n1.c14ccc(F)c(F)c1.C35=O.N34 |
Cc1ccc(C(=O)NCCN2CCCCCC2=O)o1 | 518744 | [C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][N][C][C][C][C][C][C][Ring1][#Branch1][=O][O][Ring2][Ring1][C] | N16CCCCCC1=O.Cc1ccc5o1.C35=O.C4C6.N34 |
COCCn1nc(C(=O)Nc2cccc(C)n2)ccc1=O | 1828011 | [C][O][C][C][N][N][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][=C][C][Ring1][S][=O] | n17nc6ccc1=O.c15cccc(C)n1.C4C7.C36=O.CO4.N35 |
CC(Sc1nnnn1C1CC1)C(=O)N(C)c1ccc(F)c(F)c1 | 769131 | [C][C][Branch1][=C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c14ccc(F)c(F)c1.c16nnnn15.CC3C2=O.C15CC1.N24C.S36 |
Cc1ccc(CCC(=O)NCCC(=O)Nc2cccc(C)n2)cc1 | 807994 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc7cc1.c16cccc(C)n1.C7CC3=O.C5CC4=O.N35.N46 |
COc1ccc(OC)c(C(C)NC(=O)c2c(F)cccc2F)c1 | 388103 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][Branch1] | c14ccc5c8c1.c17c(F)cccc1F.C68C.C37=O.CO4.O5C.N36 |
CC1CN(C(=O)C2CC(=O)N(CCc3ccccc3)C2)CC(C)O1 | 717370 | [C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][C][Branch1][C][C][O][Ring2][Ring1][#Branch1] | CC1CN4CC(C)O1.C15CC(=O)N6C1.c17ccccc1.C45=O.C6C7 |
C=CCCCN(C)C(=O)C1CCN(c2ccc3nncn3n2)CC1 | 1119603 | [C][=C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][N][=Ring1][=Branch2][C][C][Ring1][#C] | c16ccc2nncn2n1.C17CCN6CC1.C=CCCC5.N45C.C47=O |
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1ccccc1)O2 | 1821128 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][C] | Cc1ccc2c(c1)NC(=O)C5(C)O2.c14ccccc1.C35=O.N34 |
COc1cc(CO)ccc1OCCc1cccc(C)c1 | 554771 | [C][O][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][O][C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | c13cc5ccc14.c16cccc(C)c1.C2C6.CO3.C5O.O24 |
O=C(C1CCCN(c2ncnc3c2CCC3)C1)N1CCOCC1 | 806866 | [O][=C][Branch2][Ring1][Branch2][C][C][C][C][N][Branch1][=C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][Branch1][C][Ring1][#C][N][C][C][O][C][C][Ring1][=Branch1] | c15ncnc2c1CCC2.C16CCCN5C1.N14CCOCC1.O=C46 |
Cc1cnn(CCC(=O)NC(C)c2cccc(C(F)(F)F)c2)c1 | 1234684 | [C][C][C][=N][N][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=Ring2][Ring1][=Branch1] | c16cccc7c1.Cc1cnn5c1.C5CC3=O.C7(F)(F)F.C46C.N34 |
CCN(CC)c1nc2sc(C(=O)N(C)C)cc2s1 | 660430 | [C][C][N][Branch1][Ring1][C][C][C][=N][C][S][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=Ring1][#Branch2][S][Ring1][=N] | c16nc2sc7cc2s1.N456.C37=O.N3(C)C.CC4.C5C |
CCC(C)NC(=O)C(NC(=O)Nc1ccccc1)C(C)C | 1687772 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C] | C2(=O)C6C(C)C.c17ccccc1.CCC5C.C34=O.N25.N36.N47 |
COC(CNC(=O)c1cnc2ccc(C)cn12)C(C)(C)C | 1394776 | [C][O][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][Branch1][C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C] | c16cnc2ccc(C)cn12.C4(C5)C(C)(C)C.C36=O.CO4.N35 |
Cc1nn(C)c(C)c1C1CCCN1Cc1nc(-c2cccs2)no1 | 1078839 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][C][N][Ring1][Branch1][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2] | Cc1nn(C)c(C)c15.C15CCCN13.c14nc6no1.c16cccs1.C34 |
Cc1nn(-c2ccc(F)cc2)cc1CNC(=O)N1CCNC(=O)C1C | 1208023 | [C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][N][C][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C] | N14CCNC(=O)C1C.Cc1nn7cc16.c17ccc(F)cc1.C34=O.C56.N35 |
Cc1ncn(CC(=O)Nc2cccc(Cl)c2)c(=O)c1C | 858485 | [C][C][N][=C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring2][Ring1][C][C] | Cc1ncn5c(=O)c1C.c14cccc(Cl)c1.C5C3=O.N34 |
C=CCNC(=O)Nc1ccc(C)cc1OCC(=O)N(C)C | 772406 | [C][=C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C] | c18ccc(C)cc16.C5C4=O.C=CC7.C23=O.N4(C)C.N27.N38.O56 |
Cc1cccc(C(=O)NCC(=O)NCC2CCCO2)c1 | 1811429 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][Ring1] | Cc1cccc7c1.C18CCCO1.C5C4=O.C37=O.N35.N46.C68 |
O=C(NC1CCN(C(=O)C2CC2(Cl)Cl)CC1)c1ccsc1 | 1574767 | [O][=C][Branch2][Ring1][=Branch2][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][Branch1][C][Cl][Cl][C][C][Ring1][=N][C][C][=C][S][C][=Ring1][Branch1] | C15CCN4CC1.C16CC1(Cl)Cl.c17ccsc1.O=C37.C46=O.N35 |
O=C(OCc1cccc(F)c1)c1ccc(-n2ccnn2)cc1 | 1359928 | [O][=C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O] | c16cccc(F)c1.c15ccc7cc1.n17ccnn1.O=C35.O34.C46 |
COCC(C)Nc1ncnc(Nc2cc(Cl)ccc2C)c1N | 537799 | [C][O][C][C][Branch1][C][C][N][C][=N][C][=N][C][Branch1][=C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=C][Ring1][#C][N] | c15ncnc6c1N.c17cc(Cl)ccc1C.C3C4C.CO3.N45.N67 |
COc1cccc(C(=O)CSc2nnc(C)o2)c1 | 651609 | [C][O][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][=C][Ring1][S] | c13cccc5c1.c16nnc(C)o1.C5(=O)C4.CO3.S46 |
Cc1ccc2nc(C)c(C)c(C(=O)N(C)Cc3cnc(N)nc3)c2c1 | 1471762 | [C][C][=C][C][=C][N][=C][Branch1][C][C][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] | Cc1ccc2nc(C)c(C)c6c2c1.c17cnc(N)nc1.C46=O.N45C.C57 |
O=C(c1cc(-n2cnnn2)ccc1O)N1CCOC2CCCCC21 | 1686057 | [O][=C][Branch2][Ring1][Ring1][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][C][=C][Ring1][O][O][N][C][C][O][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch2] | N13CCOC2CCCCC21.c14cc5ccc1O.n15cnnn1.O=C34 |
O=C(NCCCN1CCc2ccccc21)N1CCOCC1 | 1628155 | [O][=C][Branch2][Ring1][C][N][C][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1] | N16CCc2ccccc21.N14CCOCC1.C5CC6.O=C34.N35 |
Cc1cnc(C(=O)Nc2cccc(C#Cc3cccs3)c2)cn1 | 245438 | [C][C][=C][N][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][C][#C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][=N][C][=N][Ring2][Ring1][=Branch1] | c15cccc(C#Cc2cccs2)c1.Cc1cnc6cn1.C46=O.N45 |
COc1ccc2c(c1)OCC1=C2CCC2(C)C(=O)CCC=C12 | 288959 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=C][Ring1][#Branch1][C][C][C][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=C][Ring1][N][Ring1][Branch2] | c13ccc2c(c1)OCC1=C2CCC2(C)C(=O)CCC=C12.CO3 |
CC(Oc1ccccc1Cl)C(=O)Nc1ccn(CC(N)=O)n1 | 1673853 | [C][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][=Ring1][=Branch2] | c14ccccc1Cl.c15ccn6n1.CC3C2=O.C6C(N)=O.O34.N25 |
CC(C)CNC(=O)NCc1cccc(C(=O)NCC2CCCO2)c1 | 851955 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=C][Ring1][#C] | c1%11cccc9c1.C1%10CCCO1.CC(C)C6.C34=O.C59=O.N36.N47.C7%11.N58.C8%10 |
COC(=O)NC1=Nc2ccc(Cl)cc2NS1 | 49406 | [C][O][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][S][Ring1][O] | N4C1=Nc2ccc(Cl)cc2NS1.C34=O.CO3 |
CNc1ncc(S(=O)(=O)NC2CCCCC2)cc1C | 1582424 | [C][N][C][=N][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S][C] | c14ncc(S3(=O)=O)cc1C.C15CCCCC1.CN4.N35 |
O=C(NCC(=O)N1CCCC1)Nc1cc(Cl)ccc1F | 1825213 | [O][=C][Branch1][=C][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F] | c16cc(Cl)ccc1F.N14CCCC1.C5C4=O.O=C23.N25.N36 |
O=C(Nc1cccc(OC(=O)C2CC=CCC2)c1)C1CC1 | 617587 | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][C][Branch1][=C][O][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][=Branch1][=C][Ring1][#C][C][C][C][Ring1][Ring1] | c16cccc5c1.C18CC=CCC1.O=C47.C38=O.C17CC1.N46.O35 |
Cc1cccc(NC(=O)Oc2cccc3cccnc23)c1 | 24980 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c16cccc2cccnc12.Cc1cccc7c1.C45=O.N57.O46 |
O=C(CN1CCOCC1)Nc1ccccc1Br | 1799781 | [O][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c14ccccc1Br.N13CCOCC1.O=C2C3.N24 |
CCn1cnnc1CNC(=O)COc1ccc(C(C)(C)C)cc1 | 625563 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | c14ccc8cc1.n16cnnc17.C2(=O)C3.C8(C)(C)C.CC6.C57.N25.O34 |
Cc1cnc(C(=O)Nc2cc(C(C)(C)C)no2)cn1 | 1640595 | [C][C][=C][N][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=Branch2][C][=N][Ring2][Ring1][C] | Cc1cnc5cn1.c14cc6no1.C6(C)(C)C.C35=O.N34 |
CCCC1CN(C(=O)c2cc(C3CC3)nc3c2c(=O)[nH]n3C)CCO1 | 1732391 | [C][C][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][NH1][N][Ring1][=Branch1][C][C][C][O][Ring2][Ring1][=Branch1] | c15cc7nc2c1c(=O)[nH]n2C.C16CN4CCO1.CCC6.C45=O.C17CC1 |
CCC(C)(C)NC(=O)C(C)N1CCN(C(=O)c2ccc(C)cc2)CC1 | 732943 | [C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][#C] | N16CCN4CC1.c17ccc(C)cc1.CCC5(C)C.C3(=O)C6C.C47=O.N35 |
O=C(Nc1ccccc1C(=O)OCC1CCCO1)c1ccco1 | 374494 | [O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1] | c15ccccc17.C18CCCO1.c16ccco1.O=C36.C27=O.N35.O24.C48 |
CCNC(=O)C(C)NC(=O)c1cc(N)ccc1F | 483165 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][F] | c16cc(N)ccc1F.C2(=O)C5C.C36=O.CC4.N24.N35 |
Cc1ccc(OCC(=O)Nc2cccc(Oc3cnccn3)c2)cc1 | 423409 | [C][C][=C][C][=C][Branch2][Ring1][O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N][C][=C][Ring2][Ring1][Branch2] | Cc1ccc7cc1.c19cccc8c1.c16cnccn1.C5C4=O.O57.N49.O68 |
CCCn1c(C)cc(-c2csc(NC(=O)C3CCCO3)n2)c1C | 1687158 | [C][C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch1][C][=C][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][=N][Ring1][=N][=C][Ring2][Ring1][Ring1][C] | n17c(C)cc8c1C.c18csc5n1.C16CCCO1.CCC7.C46=O.N45 |
COC(=O)C(c1ccc(F)cc1)N1CCN(Cc2ccncc2)CC1 | 1481574 | [C][O][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | c16ccc(F)cc1.N14CCN5CC1.c17ccncc1.C3(=O)C46.CO3.C57 |
CC(O)c1nc2ccccc2n1CC(O)COc1ccccc1 | 102305 | [C][C][Branch1][C][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16nc2ccccc2n15.c14ccccc1.C5C(O)C3.CC6O.O34 |
CC(C)n1ccnc1-c1cc(NCc2ccccn2)nc2[nH]ccc12 | 1696610 | [C][C][Branch1][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][NH1][C][=C][C][Ring1][P][=Ring1][Branch1] | c17cc4nc2[nH]ccc12.n15ccnc17.c16ccccn1.CC5C.N34.C36 |
CCn1cc2c(n1)C(COC)CN(C(=O)c1cc(C)nn1CC)C2 | 1929137 | [C][C][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Branch1][Ring2][C][O][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][C][Ring2][Ring1][Ring2] | n16cc2c(n1)C(C4)CN3C2.c15cc(C)nn17.C35=O.CC6.O4C.C7C |
Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1cccs1 | 1632855 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | Cc1nn7c(C)c16.c17ccccc1.c15cccs1.N34C.C35=O.C46 |
CN(C)c1ccc(NC(=O)c2ccc(Cl)cc2F)nc1 | 693954 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][N][=C][Ring1][P] | c16ccc(Cl)cc1F.c15ccc4nc1.CN5C.C36=O.N34 |
CCCn1c(=O)n(Cc2ccco2)c(=O)c2sccc21 | 1599508 | [C][C][C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Ring1][P] | n13c(=O)n4c(=O)c2sccc21.c15ccco1.CCC3.C45 |
O=C(c1c[nH]c(=O)cn1)N1CCCCC1CCO | 496206 | [O][=C][Branch1][N][C][=C][NH1][C][=Branch1][C][=O][C][=N][Ring1][#Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][C][O] | c13c[nH]c(=O)cn1.N12CCCCC14.O=C23.C4CO |
Cc1cc(C2CCCN(C(=O)Cc3ccc4c(c3)CCO4)C2)n[nH]1 | 1725680 | [C][C][=C][C][Branch2][Ring1][P][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][Ring2][Ring1][C][=N][NH1][Ring2][Ring1][#Branch1] | c16ccc2c(c1)CCO2.C17CCCN5C1.Cc1cc7n[nH]1.C5(=O)C6 |
CC(C)C(=O)N1CCCc2cc(C(=O)CN)ccc21 | 1067007 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][C][N][=C][C][=C][Ring1][#Branch2][Ring1][=C] | N13CCCc2cc4ccc21.CC(C)C3=O.C4(=O)CN |
CC=CCOC(=O)c1cc(S(=O)(=O)NCC)ccc1C | 1641896 | [C][C][=C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][Ring1][N][C] | c16cc(S5(=O)=O)ccc1C.C=7C3.C26=O.CC=7.O23.N45.C4C |
Cc1ccccc1OCc1nc(CCCO)cs1 | 553314 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][C][Branch1][Branch1][C][C][C][O][=C][S][Ring1][=Branch2] | Cc1ccccc13.c14nc5cs1.C5CCO.O23.C24 |
CCCc1nnc(NC(=O)c2sc(C)cc2OC)s1 | 1875101 | [C][C][C][C][=N][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=C][C][=Ring1][=Branch1][O][C][S][Ring1][S] | c16sc(C)cc14.c17nnc5s1.CCC7.C36=O.N35.O4C |
CCN1CCN(C(=O)Cc2ccc(OC)cc2)CC1 | 320085 | [C][C][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring1][P] | N15CCN3CC1.c16ccc4cc1.C3(=O)C6.CC5.O4C |
Cc1ccccc1C(CC(=O)NCCC(C)C)NC(N)=O | 1066780 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][N][C][Branch1][C][N][=O] | Cc1ccccc16.C46CC2=O.C5CC(C)C.C3(N)=O.N25.N34 |
CCOc1ccc(C(=O)Nc2cnc3c(cnn3C(C)C)c2)cc1 | 240241 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][N][=C][C][Branch1][O][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][=C][Ring1][N][C][=C][Ring2][Ring1][Branch1] | c17cnc2c(cnn29)c1.c16ccc8cc1.C48=O.C9(C)C.CC5.O56.N47 |
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