SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(=O)c1cccc(OC(C)C(=O)NCC2CC2)c1 | 693659 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][=C][Ring1][S] | c17cccc5c1.C4(C)C3=O.CC7=O.C18CC1.O45.N36.C68 |
CCOC(=O)CNc1nc(C(C)(C)C)nc2c1cnn2C | 1008361 | [C][C][O][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][Ring1][#Branch2][C][=N][N][Ring1][Branch1][C] | c16nc7nc2c1cnn2C.C3(=O)C5.C7(C)(C)C.CC4.O34.N56 |
O=C(C1CCC1)N1CCN(CC(O)COCc2ccccc2)CC1 | 1157710 | [O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][C][C][N][Branch1][P][C][C][Branch1][C][O][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C] | N13CCN6CC1.c18ccccc1.C6C(O)C4.C17CCC1.O=C37.O45.C58 |
COc1ccc2c(c1)c(O)cn2C(=O)OC(C)(C)C | 1236735 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][O][=C][N][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | c15ccc2c(c1)c(O)cn2C3=O.C4(C)(C)C.CO5.O34 |
Nc1ccccc1OCCn1nnc2cc3c(cc21)OCO3 | 560404 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][N][=N][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][=Branch2][O][C][O][Ring1][#Branch1] | n16nnc2cc3c(cc21)OCO3.Nc1ccccc15.C4C6.O45 |
CC(C)c1nc(CC(=O)N2CCN(c3cnccn3)CC2)cs1 | 1827139 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][=C][S][Ring2][Ring1][Ring2] | N14CCN5CC1.c16nc7cs1.c15cnccn1.C7C4=O.CC6C |
CS(=O)(=O)NC1CCN(c2snc3ccccc23)CC1 | 952585 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch1][=C][C][S][N][=C][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C] | c15snc2ccccc12.C16CCN5CC1.CS4(=O)=O.N46 |
O=C(CCn1ncc(=O)c2ccccc21)OCc1ccccc1Cl | 734563 | [O][=C][Branch2][Ring1][Ring2][C][C][N][N][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | n15ncc(=O)c2ccccc21.c16ccccc1Cl.O=C3CC5.O34.C46 |
CC(=O)c1cccc(NC(=O)COC(=O)Cc2ccccc2C)c1 | 131977 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c17cccc6c1.c18ccccc1C.C4(=O)C5.C3(=O)C8.CC7=O.N46.O35 |
O=C(NCC(O)(c1ccccc1)C1CC1)c1ccc(F)cc1F | 967506 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c14ccc(F)cc1F.c16ccccc1.C3C56O.O=C24.C15CC1.N23 |
COc1ccccc1C1(CNC(=O)NC(C)c2cn(C)nc2C)CC1 | 929924 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][C][Ring1][P] | c15ccccc1%10.c19cn(C)nc1C.C18%10CC1.C34=O.C79C.CO5.C68.N36.N47 |
COCc1nc(CCc2ccccc2)sc1C#N | 1243525 | [C][O][C][C][N][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][=N][C][#N] | c14nc5sc1C#N.c16ccccc1.C5C6.CO3.C34 |
NC(=O)c1ccc(S(=O)(=O)N(CC2CCCCC2)C2CC2)cc1 | 768246 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring2] | c16ccc(S4(=O)=O)cc1.C17CCCCC1.NC6=O.N345.C15CC1.C37 |
Cc1ccnc(NC(=O)c2c[nH]c3ccc(Br)cc23)c1 | 236891 | [C][C][=C][C][=N][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch2][Ring1][#Branch1][=C][Ring2][Ring1][Ring1] | c16c[nH]c2ccc(Br)cc12.Cc1ccnc5c1.C46=O.N45 |
O=C(COCCc1ccccc1)N1CCCCC1Cn1cccn1 | 956928 | [O][=C][Branch1][=N][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1] | N12CCCCC16.c17ccccc1.n15cccn1.O=C2C3.C4C7.O34.C56 |
Cn1cnc(CNC(=O)Nc2cnn(-c3ccccc3)c2)n1 | 1421971 | [C][N][C][=N][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][=N][Ring2][Ring1][Branch1] | Cn1cnc8n1.c17cnn9c1.c19ccccc1.C45=O.C68.N46.N57 |
CCCOc1cccc(CNc2cnn(-c3ncccn3)c2)c1 | 1433078 | [C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][C][=N][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=Ring1][O][=C][Ring2][Ring1][Ring1] | c15cccc8c1.c17cnn9c1.c19ncccn1.CCC4.O45.C68.N67 |
CC(C)N1CC(C(=O)Nc2ncc(C(N)=O)s2)CC1=O | 1555691 | [C][C][Branch1][C][C][N][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][S][Ring1][Branch2][C][C][Ring1][S][=O] | N17CC6CC1=O.c14ncc5s1.CC7C.C36=O.C5(N)=O.N34 |
COCCN(Cc1cccs1)C(=O)c1ccc(=O)n(C)c1 | 881031 | [C][O][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][Branch2] | c16ccc(=O)n(C)c1.c17cccs1.C3C4.N245.C26=O.CO3.C57 |
O=C(c1cc(-c2cc[nH]n2)n2ccccc12)N1CCOCC1 | 1519735 | [O][=C][Branch2][Ring1][#Branch1][C][C][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][N][C][=C][C][=C][C][=Ring1][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c14cc5n2ccccc12.N13CCOCC1.c15cc[nH]n1.O=C34 |
Cc1ccc(NC(=O)c2ccccc2OCc2c(C)noc2C)nc1 | 397024 | [C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][N][=C][Ring2][Ring1][Branch2] | Cc1ccc6nc1.c17ccccc15.c18c(C)noc1C.C37=O.N36.O45.C48 |
CNC(=O)c1cc(C2CCN(C(=O)CO)CC2)ncn1 | 1029030 | [C][N][C][=Branch1][C][=O][C][=C][C][Branch1][P][C][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][Ring1][#Branch2][=N][C][=N][Ring1][S] | c15cc6ncn1.C16CCN4CC1.C4(=O)CO.C35=O.CN3 |
CCc1onc(C)c1NC(=O)N1CCC(OCCCOC)CC1 | 1329305 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][O][C][C][C][O][C][C][C][Ring1][N] | c18onc(C)c17.N13CCC6CC1.C4CC5.C23=O.CC8.N27.O46.O5C |
CNC(=O)c1ccc(S(N)(=O)=O)c(OC2CC2)c1 | 1748604 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][Branch1][#Branch1][O][C][C][C][Ring1][Ring1][=C][Ring1][=C] | c16ccc(S(N)(=O)=O)c5c1.C36=O.C14CC1.CN3.O45 |
O=C(Nc1cc(-c2ccsc2)no1)c1ccc(F)c(Cl)c1 | 1680886 | [O][=C][Branch2][Ring1][C][N][C][=C][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][O][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15ccc(F)c(Cl)c1.c14cc6no1.c16ccsc1.O=C35.N34 |
CC(C(=O)NCc1ccnc(OC2CCC2)c1)c1ccccc1F | 1368492 | [C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c18ccnc4c1.c17ccccc1F.CC7C3=O.C15CCC1.N36.C68.O45 |
CCCC(C)CNC(=O)C(N)c1cc(C)cc(C)c1 | 1264064 | [C][C][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][N][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2] | c14cc(C)cc(C)c1.CCCC(C)C3.C2(=O)C4N.N23 |
Cc1ccc2c(CC(=O)Nc3ccc(CNC(N)=O)cc3)coc2c1 | 908672 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][N][C][Branch1][C][N][=O][C][=C][Ring1][O][=C][O][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] | Cc1ccc2c8coc2c1.c17ccc9cc1.C8C4=O.C5(N)=O.N47.C69.N56 |
COC(=O)C1CC1C(=O)NCc1cccc(-c2n[nH]c(C)n2)c1 | 1373491 | [C][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][O][C][=N][NH1][C][Branch1][C][C][=N][Ring1][=Branch1][=C][Ring1][N] | c18cccc9c1.c19n[nH]c(C)n1.C16CC17.C36=O.C47=O.CO3.N45.C58 |
COc1ccc(NS(=O)(=O)c2csc(C(N)=O)c2)cc1Cl | 144793 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C][Cl] | S4(=O)(=O)c1csc6c1.c13ccc5cc1Cl.C6(N)=O.CO3.N45 |
CCN(CC(=O)NC)S(=O)(=O)c1ccc(OC)c(F)c1 | 410811 | [C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2] | S6(=O)(=O)c1ccc3c(F)c1.C5C2=O.N456.CC4.N2C.O3C |
Cc1csc(NC(=O)c2c[nH]nc2-c2cccc(Cl)c2)n1 | 1296250 | [C][C][=C][S][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring2] | c16cccc(Cl)c1.Cc1csc4n1.c15c[nH]nc16.C35=O.N34 |
CCc1ccc(-c2nccn2CCc2n[nH]c(=O)[nH]2)o1 | 1696375 | [C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=N][C][=C][N][Ring1][Branch1][C][C][C][=N][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1][O][Ring2][Ring1][C] | c14ccc6o1.c16nccn13.c15n[nH]c(=O)[nH]1.C3C5.CC4 |
O=C(c1cccc(N2C(=O)CCS2(=O)=O)c1)N1CCCC1 | 219778 | [O][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring1][=C][N][C][C][C][C][Ring1][Branch1] | N15C(=O)CCS1(=O)=O.c14cccc5c1.N13CCCC1.O=C34 |
CCC1c2ccsc2CCN1C(=O)Cc1c(C)nn(C)c1C | 528439 | [C][C][C][C][C][=C][S][C][=Ring1][Branch1][C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C] | CCC1c2ccsc2CCN13.c14c(C)nn(C)c1C.C3(=O)C4 |
COCc1ccc(C(=O)N2CCCC(n3nc(C)nc3C)C2)cc1 | 1010737 | [C][O][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][N][N][N][=C][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Branch1] | c17ccc6cc1.N14CCCC8C1.n18nc(C)nc1C.C46=O.CO5.C57 |
NC(=O)C1CN(CCC(=O)N2CCCCC2)CCO1 | 724464 | [N][C][=Branch1][C][=O][C][C][N][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][O][Ring1][S] | C15CN4CCO1.N13CCCCC1.C4CC3=O.NC5=O |
O=C(NCCNC(=O)c1cccnc1)NCC1CC=CCC1 | 929369 | [O][=C][Branch1][P][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][=C][C][C][Ring1][=Branch1] | c18cccnc1.C19CC=CCC1.O=C23.C5C6.C48=O.N25.N46.N37.C79 |
CC(=O)c1cc(-c2c(C)n(C)c3ccccc23)[nH]c1C | 1883169 | [C][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][Ring2][C][=C][Branch1][C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][NH1][C][=Ring1][S][C] | c15c(C)n(C)c2ccccc12.c14cc5[nH]c1C.CC4=O |
Cc1c(Br)cccc1CN1CCn2c(nn(C)c2=O)C1 | 1396990 | [C][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][C][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.Cc1c4cccc1Br.C34 |
Cc1csc(S(=O)(=O)C(C)C(=O)NCc2cccs2)n1 | 639473 | [C][C][=C][S][C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][=N][Ring2][Ring1][Ring1] | Cc1csc(S(=O)(=O)C(C)C3=O)n1.c15cccs1.N34.C45 |
CC(=O)OCC1OC(N2CN=C3C(=O)N=CN=C32)CC1OC(C)=O | 1475908 | [C][C][=Branch1][C][=O][O][C][C][O][C][Branch1][P][N][C][N][=C][C][=Branch1][C][=O][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][Ring1][#C][O][C][Branch1][C][C][=O] | N18CN=C2C(=O)N=CN=C21.C19OC8CC17.CC4=O.C5(C)=O.O46.C69.O57 |
CCCOC(=O)c1cc(-c2cc3cc(N)c(OC)cc3o2)n[nH]1 | 1259458 | [C][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][N][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][O][Ring1][N][=N][NH1][Ring1][P] | c18cc2cc(N)c6cc2o1.c17cc8n[nH]1.CCC5.C47=O.O45.O6C |
Cc1noc(CCCC(=O)NCC2(c3ccc(F)cc3)CCCC2)n1 | 649144 | [C][C][=N][O][C][Branch2][Ring1][=C][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][N][=N][Ring2][Ring1][Branch2] | c18ccc(F)cc1.Cc1noc6n1.C6CCC4=O.C178CCCC1.N45.C57 |
COc1ccc(-c2n[nH]c(-c3cccc(O)c3)n2)cc1N | 1011221 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][NH1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][C][N] | c14ccc5cc1N.c16cccc(O)c1.c15n[nH]c6n1.CO4 |
CCOC(=O)c1cnc2ccc(F)cc2c1NCc1ccco1 | 314157 | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][Branch1][C][F][=C][C][Ring1][#Branch1][=C][Ring1][O][N][C][C][=C][C][=C][O][Ring1][Branch1] | c17cnc2ccc(F)cc2c16.c18ccco1.C37=O.CC4.O34.N56.C58 |
CC(C)c1ccc(OCCc2nnc(CCO)o2)cc1 | 1795539 | [C][C][Branch1][C][C][C][=C][C][=C][Branch1][S][O][C][C][C][=N][N][=C][Branch1][Ring2][C][C][O][O][Ring1][Branch2][C][=C][Ring1][P] | c17ccc4cc1.c15nnc6o1.CC7C.C3C5.C6CO.O34 |
Cc1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c(C)c1 | 72015 | [C][C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][Branch1][C][N][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch2][=O][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] | c16c(N)n(C)c(=O)n(C)c1=O.Cc1ccc5c(C)c1.C4C6=O.C35=O.O34 |
CCCn1nccc1-c1csc(S(=O)(=O)NC(C)CC)c1 | 1680739 | [C][C][C][N][N][=C][C][=C][Ring1][Branch1][C][=C][S][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][=N] | c15csc(S3(=O)=O)c1.n14nccc15.C2(C)CC.CCC4.N23 |
Cc1csc(NC(=O)NCc2cc(Br)cs2)n1 | 629769 | [C][C][=C][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1][=N][Ring1][S] | Cc1csc6n1.c17cc(Br)cs1.C34=O.N36.N45.C57 |
COC(=O)C(C)(NCc1ccc(F)cc1F)C1CC1 | 1277037 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][#C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][C][Ring1][Ring1] | c16ccc(F)cc1F.C2(=O)C35C.C15CC1.CO2.N34.C46 |
CCOC(CC)C(=O)Nc1cccc(N2CCOCC2)c1 | 780882 | [C][C][O][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N] | c16cccc7c1.C5(CC)C3=O.N17CCOCC1.CC4.O45.N36 |
O=C(Cn1cnc2ccccc2c1=O)OCc1ccccc1 | 11870 | [O][=C][Branch1][P][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | n15cnc2ccccc2c1=O.c16ccccc1.O=C3C5.O34.C46 |
O=C(NCCn1cnc2cccnc2c1=O)c1ccc(F)cc1 | 431393 | [O][=C][Branch2][Ring1][Ring1][N][C][C][N][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | n16cnc2cccnc2c1=O.c15ccc(F)cc1.O=C35.C4C6.N34 |
Cn1cc(C(NC(=O)C2Cc3ccccc3C(=O)O2)C(C)(C)C)cn1 | 1340694 | [C][N][C][=C][Branch2][Ring2][Ring1][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][Ring2][Ring1][Branch2] | C16Cc2ccccc2C(=O)O1.Cn1cc7cn1.C57C(C)(C)C.C46=O.N45 |
CCC(C)n1cccc(-c2csc(NC(C)C)n2)c1=O | 1249282 | [C][C][C][Branch1][C][C][N][C][=C][C][=C][Branch1][S][C][=C][S][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][Ring1][=Branch2][C][Ring1][#C][=O] | n15cccc6c1=O.c16csc4n1.CCC5C.C3(C)C.N34 |
CC(C)C(NC(=O)Cc1ccc[nH]1)c1ccc(F)cc1F | 1377745 | [C][C][Branch1][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c15ccc(F)cc1F.CC(C)C35.c14ccc[nH]1.C2(=O)C4.N23 |
CC(C)(C)N1CC(NC(=O)c2scnc2C2CC2)CC1=O | 1359000 | [C][C][Branch1][C][C][Branch1][C][C][N][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][S][=O] | N16CC4CC1=O.c15scnc17.CC6(C)C.C35=O.C17CC1.N34 |
CC(CNC(=O)Nc1ccc2nn(C(C)C)cc2c1)c1nccs1 | 1547897 | [C][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][Branch2][C][=Ring1][N][C][=N][C][=C][S][Ring1][Branch1] | c16ccc2nn7cc2c1.c18nccs1.CC8C5.C34=O.C7(C)C.N35.N46 |
CCSc1cc(C(=O)Nc2cccc3cnccc23)ccn1 | 734384 | [C][C][S][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][C][=N][Ring2][Ring1][Ring1] | c16cccc2cnccc12.c18cc7ccn1.C47=O.CC5.S58.N46 |
CC(=O)c1nc2cccc(F)c2n1Cc1cccnc1N | 1104731 | [C][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N] | c13nc2cccc(F)c2n14.c15cccnc1N.CC3=O.C45 |
Cc1cc2c(=O)n(Cc3noc(C4CCCCC4)n3)cnc2s1 | 1343399 | [C][C][=C][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=N][Ring1][O][C][=N][C][=Ring2][Ring1][Ring1][S][Ring2][Ring1][=Branch1] | Cc1cc2c(=O)n5cnc2s1.c16noc7n1.C17CCCCC1.C56 |
CNc1nc(CNC(=O)Nc2cc(C#N)ccc2C)cs1 | 1284931 | [C][N][C][=N][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][C][=C][S][Ring2][Ring1][Ring1] | c17cc(C#N)ccc1C.c16nc8cs1.C34=O.CN6.C58.N35.N47 |
Cn1cnc(CNC(=O)NC2CCN(c3ccccc3F)C2=O)n1 | 1411126 | [C][N][C][=N][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][N][=O][=N][Ring2][Ring1][#Branch1] | C17CCN9C1=O.c19ccccc1F.Cn1cnc8n1.C45=O.C68.N46.N57 |
CC1CC(=O)N(C)c2cc(C(=O)NCCO)ccc2O1 | 847063 | [C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][O][=C][C][=C][Ring1][N][O][Ring2][Ring1][Ring1] | CC1CC(=O)N(C)c2cc5ccc2O1.C35=O.C4CO.N34 |
CN(C(=O)Cc1csc(-c2cnccn2)n1)c1ccc(Cl)cn1 | 1115400 | [C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] | c14ccc(Cl)cn1.c15csc6n1.c16cnccn1.C3(=O)C5.CN34 |
COCCc1cc(N)n(-c2cc(Cl)ccc2C)n1 | 554001 | [C][O][C][C][C][C][=C][Branch1][C][N][N][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][N][=Ring1][=C] | c15cc(Cl)ccc1C.c14cc(N)n5n1.C3C4.CO3 |
COCCNC(=O)N1CCCC1c1nnc2n1CCCCC2 | 1235405 | [C][O][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1] | c17nnc2n1CCCCC2.N14CCCC17.C5C6.C34=O.CO5.N36 |
Cc1nnc(NC(=O)Cc2coc3ccc(C(C)C)cc23)s1 | 514861 | [C][C][=N][N][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][=C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][N][Ring1][=Branch2][S][Ring2][Ring1][Branch1] | c16coc2ccc7cc12.Cc1nnc5s1.C4(=O)C6.C7(C)C.N45 |
CC(C)(C)C(=O)COC(=O)c1ccc2c(c1)OCO2 | 72766 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15ccc2c(c1)OCO2.CC(C)(C)C(=O)C4.C35=O.O34 |
Cc1cc(NCCN2CCOCC2)n2ncc(-c3ccccc3)c2n1 | 332380 | [C][C][C][=C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][N][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][O][N][=Ring2][Ring1][Branch2] | Cc1cc6n2ncc7c2n1.N15CCOCC1.c17ccccc1.C4C5.N46 |
Cc1nnc(-c2ccc(S(=O)(=O)Nc3ccc(F)c(F)c3)o2)o1 | 1681483 | [C][C][=N][N][=C][Branch2][Ring1][P][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][O][Ring1][P][O][Ring2][Ring1][=Branch1] | c16ccc(S4(=O)=O)o1.c15ccc(F)c(F)c1.Cc1nnc6o1.N45 |
Cc1ccccc1NC(=O)Nc1ccc2c(c1)CC(=O)N2C | 508748 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C] | c16ccc2c(c1)CC(=O)N2C.Cc1ccccc15.C34=O.N35.N46 |
O=C(NCC1OCCc2cn(CC3CC3)nc21)c1cccs1 | 1490593 | [O][=C][Branch2][Ring1][Branch2][N][C][C][O][C][C][C][=C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][N][=C][Ring1][=Branch2][Ring1][=N][C][=C][C][=C][S][Ring1][Branch1] | C5C1OCCc2cn7nc21.c16cccs1.O=C46.C18CC1.N45.C78 |
O=c1c(Cl)c(Cl)cnn1CCOCCOc1ccccc1 | 1212863 | [O][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=N][N][Ring1][Branch2][C][C][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=c1c(Cl)c(Cl)cnn16.c15ccccc1.C6C2.C3C4.O23.O45 |
CC(Sc1nnnn1C1CC1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 | 1603389 | [C][C][Branch1][=C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c15ccc2[nH]c(=O)[nH]c2c1.c17nnnn16.CC4C3=O.C16CC1.S47.N35 |
Cc1ccccc1OCC(=O)Nc1ccc2c(c1)C(=O)NCCO2 | 188058 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][Ring1][=Branch2] | c16ccc2c(c1)C(=O)NCCO2.Cc1ccccc15.C4C3=O.O45.N36 |
Cc1ccc(C2CC(=O)Nc3c2c(C)nn3C)cc1C | 1004515 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Ring1][#Branch1][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][=C][Ring2][Ring1][C][C] | Cc1ccc(C2CC(=O)Nc3c2c(C)nn3C)cc1C |
CC(C)(CNC(=O)C1COc2ccccc2O1)c1ccncc1 | 1412907 | [C][C][Branch1][C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1] | C15COc2ccccc2O1.c16ccncc1.CC6(C)C4.C35=O.N34 |
CCC1CNc2cc(C(=O)N3CCCC3)ccc2N1 | 1533375 | [C][C][C][C][N][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][=N][N][Ring1][P] | C16CNc2cc5ccc2N1.N14CCCC1.C45=O.CC6 |
CC(=O)c1ccccc1NC(=O)Cc1csc(-c2ccc(C)o2)n1 | 421333 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=N][Ring1][O] | c15ccccc14.c16csc7n1.c17ccc(C)o1.C3(=O)C6.CC5=O.N34 |
COc1cccc(NC(=O)C2CC(=O)N(c3cc(C)cc(C)c3)C2)c1 | 1770561 | [C][O][C][=C][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][=C][=C][Ring2][Ring1][#Branch1] | c18cc(C)cc(C)c1.c15cccc6c1.C17CC(=O)N8C1.C47=O.CO5.N46 |
Cc1nc(CNc2cccc(C(=O)OCc3ccccc3)c2)no1 | 1902644 | [C][C][=N][C][Branch2][Ring1][O][C][N][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][=N][O][Ring2][Ring1][#Branch1] | c17cccc8c1.Cc1nc9no1.c1%10ccccc1.C48=O.C69.N67.O45.C5%10 |
COCCOC(=O)c1sc2nc(-c3ccncc3)[nH]c(=O)c2c1C | 330386 | [C][O][C][C][O][C][=Branch1][C][=O][C][S][C][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=O][C][=Ring1][=N][C][=Ring1][S][C] | c17sc2nc8[nH]c(=O)c2c1C.c18ccncc1.C5C6.C47=O.CO5.O46 |
CNC(=O)C(CC(C)C)NC(=O)Nc1cccc(C#N)c1 | 1230197 | [C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | C2(=O)C5CC(C)C.c16cccc(C#N)c1.C34=O.CN2.N35.N46 |
COc1c(F)cc(NC(=O)NCC(=O)NC2CC2)cc1F | 773591 | [C][O][C][=C][Branch1][C][F][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][C][F] | c16c(F)cc8cc1F.C7C5=O.C34=O.C19CC1.CO6.N38.N47.N59 |
O=C(Cc1ccc(F)cc1)NCC1CCN(c2ncccn2)CC1 | 588306 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | c17ccc(F)cc1.C16CCN5CC1.c15ncccn1.O=C3C7.N34.C46 |
COc1c(CNCc2ccc(-n3ccnc3C)nc2)c(C)nn1C | 814745 | [C][O][C][=C][Branch2][Ring1][=Branch1][C][N][C][C][=C][C][=C][Branch1][=Branch2][N][C][=C][N][=C][Ring1][Branch1][C][N][=C][Ring1][N][C][Branch1][C][C][=N][N][Ring2][Ring1][Branch1][C] | c14c7c(C)nn1C.c18ccc9nc1.n19ccnc1C.CO4.C57.N56.C68 |
CCCCCNC(=O)C(N)c1ccc(F)c(C)c1 | 1261770 | [C][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2] | c14ccc(F)c(C)c1.CCCCC3.C2(=O)C4N.N23 |
O=C(NC1CCCCC1)c1cc2nc(C3CC3)cc(C(F)F)n2n1 | 1767378 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][N][Ring1][N][N][=Ring1][#C] | c16cc2nc8cc7n2n1.C15CCCCC1.O=C46.C18CC1.C7(F)F.N45 |
COc1ccc(C(=O)Nc2cccc(Cn3nc(C)cc3C)c2)nn1 | 1182566 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][N][=N][Ring2][Ring1][#Branch1] | c15ccc7nn1.c16cccc9c1.n18nc(C)cc1C.C47=O.CO5.N46.C89 |
c1ccc(Cn2nnc3c(NC4CC4)ncnc32)cc1 | 1772045 | [C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][N][=N][C][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][=C][N][=C][Ring1][#Branch2][Ring1][=N][C][=C][Ring2][Ring1][Ring2] | n17nnc2c5ncnc21.c1ccc8cc1.C16CC1.C78.N56 |
CCOC(=O)CNC(=O)CSc1ccc(F)cc1 | 491490 | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17ccc(F)cc1.C2(=O)C5.C3(=O)C6.CC4.O24.N35.S67 |
CCc1ccc(C(=O)N(C)Cc2cc(OC)ccc2OC)o1 | 1053808 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][O][Ring2][Ring1][Ring2] | c19cc4ccc15.c18ccc7o1.C37=O.N36C.CC8.C69.O4C.O5C |
CCOCC(=O)Nc1ccc(SC(F)F)cc1 | 922072 | [C][C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][S][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c15ccc6cc1.C4C2=O.S6C(F)F.CC3.O34.N25 |
CC(=O)c1ccccc1NCC(=O)NCc1cccc(C)c1 | 1201133 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | c16ccccc15.c17cccc(C)c1.C3C2=O.CC6=O.N35.N24.C47 |
N#Cc1ccc(S(=O)(=O)Nc2cc(F)ccc2F)cc1 | 155583 | [N][#C][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][C] | N#Cc1ccc(S3(=O)=O)cc1.c14cc(F)ccc1F.N34 |
CCOc1ccc(C(C)Nc2nccn3cnnc23)cc1OCC | 1457835 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][C][C][N][C][=N][C][=C][N][C][=N][N][=C][Ring1][=Branch2][Ring1][Branch1][C][=C][Ring2][Ring1][C][O][C][C] | c19nccn2cnnc12.c16ccc%10cc17.C8%10C.CC4.O46.N89.O57.C5C |
O=C(NCCN1CCc2ccccc21)C1CC=CCC1 | 629244 | [O][=C][Branch1][P][N][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][C][=C][C][C][Ring1][=Branch1] | N15CCc2ccccc21.C16CC=CCC1.O=C36.C4C5.N34 |
Cc1c(C(=O)N2CCCC(CO)C2)cnn1-c1ccccc1F | 1270990 | [C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Ring1][C][O][C][Ring1][Branch2][C][=N][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Cc1c4cnn16.N13CCCC5C1.c16ccccc1F.C34=O.C5O |
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