SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(CO)C(C)NC(=O)Nc1ccccc1OC(C)(C)C | 1164910 | [C][C][Branch1][Ring1][C][O][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C] | c17ccccc15.CC(CO)C6C.C4(C)(C)C.C23=O.N26.N37.O45 |
NC(=O)c1ccc(C(=O)N2CCOCC2C2CC2)cn1 | 1370113 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=N][Ring1][P] | c14ccc5cn1.N13CCOCC16.NC4=O.C35=O.C16CC1 |
CN(CCCNC(=O)NCc1ccncc1)c1ccccc1 | 605930 | [C][N][Branch2][Ring1][Ring1][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18ccncc1.c17ccccc1.C4CC5.CN47.C23=O.N25.N36.C68 |
COc1ccc(OCCN(C)Cc2nnc(C)n2C)cc1 | 728022 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][N][Branch1][C][C][C][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring1] | c14ccc5cc1.c18nnc(C)n1C.C3C6.N67C.CO4.O35.C78 |
CCN(Cc1cccc(C)c1)C(=O)c1ccc(-n2cncn2)cc1 | 608124 | [C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O] | c17cccc(C)c1.c16ccc8cc1.n18cncn1.N345.C36=O.CC4.C57 |
COCC(=O)N1CCC(c2cc3ncccc3c(=O)[nH]2)C1 | 308832 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][C][Ring1][S] | c16cc2ncccc2c(=O)[nH]1.N14CCC6C1.C5C4=O.CO5 |
Cc1nn(C)c(C)c1CC(=O)Nc1nc(-c2cccnc2)cs1 | 190870 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][S][Ring1][O] | Cc1nn(C)c(C)c15.c14nc6cs1.c16cccnc1.C5C3=O.N34 |
CCc1csc(C2CCCN(Cc3cccnc3C)C2)n1 | 1436514 | [C][C][C][=C][S][C][Branch2][Ring1][Branch1][C][C][C][C][N][Branch1][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=C][=N][Ring2][Ring1][Ring1] | C17CCCN4C1.c16cccnc1C.c15csc7n1.CC5.C46 |
Cc1cc(C(F)F)nn1CC(=O)NC(Cn1cccn1)C(C)(C)C | 62519 | [C][C][=C][C][Branch1][=Branch1][C][Branch1][C][F][F][=N][N][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C] | Cc1cc6nn14.C3(C5)C(C)(C)C.n15cccn1.C4C2=O.C6(F)F.N23 |
C=CCN(CC=C)C(=O)Cc1nc2ccc(N)cc2o1 | 1885920 | [C][=C][C][N][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][C][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][O][Ring1][#Branch2] | c16nc2ccc(N)cc2o1.C3(=O)C6.C=CC4.N345.C5C=C |
N#Cc1ccccc1N1CCCN(C(=O)Cc2ccc[nH]2)CC1 | 1337009 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][C][Ring1][#C] | N#Cc1ccccc14.N14CCCN3CC1.c15ccc[nH]1.C3(=O)C5 |
CN(C(=O)c1ccc(C(C)(C)C)cc1)C1CCCCC1O | 207545 | [C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][C][C][C][C][C][Ring1][=Branch1][O] | c14ccc5cc1.C13CCCCC1O.C5(C)(C)C.CN23.C24=O |
Cc1cc(C)c(NC(=O)CN2CC(C)OCC2C)c(C)c1 | 1805099 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][C][Branch1][C][C][O][C][C][Ring1][#Branch1][C][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | Cc1cc(C)c5c(C)c1.N14CC(C)OCC1C.C3(=O)C4.N35 |
CCN(C(C)=O)C(c1cccnc1)c1cc(C)cc(C)c1 | 951264 | [C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2] | c16cc(C)cc(C)c1.c15cccnc1.N234.C2(C)=O.C456.CC3 |
CSc1ncc(C(=O)NCCS(=O)(=O)N(C)C)cn1 | 979813 | [C][S][C][=N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][Ring1][P] | c16ncc5cn1.C3CS4(=O)=O.C25=O.N4(C)C.CS6.N23 |
CCCOc1ccc(NC(=O)N(C)CCC#N)c(C)c1 | 1284831 | [C][C][C][O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N][C][Branch1][C][C][=C][Ring1][S] | c15ccc7c(C)c1.C6CC#N.CCC4.C23=O.N36C.O45.N27 |
COc1ccc2c(=O)cc(C(=O)Nc3cccnc3)oc2c1 | 1644366 | [C][O][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c15ccc2c(=O)cc7oc2c1.c16cccnc1.C47=O.CO5.N46 |
O=C(NCCCn1nc2ccccn2c1=O)N1CC2CCCCC2C1 | 1188922 | [O][=C][Branch2][Ring1][Ring1][N][C][C][C][N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=Branch2] | n16nc2ccccn2c1=O.N14CC2CCCCC2C1.C5CC6.O=C34.N35 |
Cc1ccc(S(=O)(=O)Nc2cc(C(N)=O)ccc2C)cc1Cl | 855450 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][=C][Ring1][=Branch2][C][C][=C][Ring2][Ring1][Ring2][Cl] | Cc1ccc(S3(=O)=O)cc1Cl.c14cc5ccc1C.C5(N)=O.N34 |
COCCN(CC(F)F)S(=O)(=O)c1cc(C)c(F)cc1F | 1275563 | [C][O][C][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F] | S5(=O)(=O)c1cc(C)c(F)cc1F.C4C(F)F.C2C3.N345.CO2 |
O=C(NC1CCCCC1)N1CCN(CC(F)(F)F)CC1 | 505244 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O] | N13CCN4CC1.C15CCCCC1.C4C(F)(F)F.O=C23.N25 |
N#CCSc1ccccc1NC(=O)COc1ccc(F)cc1F | 369874 | [N][#C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c14ccc(F)cc1F.c17ccccc16.C2(=O)C3.N#CC5.S57.N26.O34 |
Cc1ccc(NC(=O)c2ccc(OCC(F)F)nc2)c(O)c1 | 1378573 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][F][F][N][=C][Ring1][O][C][Branch1][C][O][=C][Ring2][Ring1][Branch1] | Cc1ccc6c(O)c1.c17ccc5nc1.C4C(F)F.C37=O.N36.O45 |
c1ccc(OC2COCCN(c3nc4ccccc4s3)C2)nc1 | 1282406 | [C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][C][O][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Ring1][S][N][=C][Ring2][Ring1][#Branch1] | c17nc2ccccc2s1.C16COCCN7C1.c1ccc5nc1.O56 |
CC(C)N(C)S(=O)(=O)Nc1ccc2c(c1)CCCN2 | 744644 | [C][C][Branch1][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1] | c14ccc2c(c1)CCCN2.N3(C)S(=O)(=O)N4.CC3C |
CCc1ccc(N2CC(C(=O)NCc3cccs3)CC2=O)cc1 | 393779 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=C][=O][C][=C][Ring2][Ring1][Branch1] | c18ccc9cc1.N19CC6CC1=O.c17cccs1.C46=O.CC8.N45.C57 |
O=C(NCCO)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F | 1755674 | [O][=C][Branch1][Branch1][N][C][C][O][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][N][C][Branch1][C][F][Branch1][C][F][F] | c15cnn7c16.c17ccc(Cl)cc1.C6(F)(F)F.O=C35.C4CO.N34 |
CSc1cccc(NC(=O)CSc2nnc(C3CC3)n2C)c1 | 102567 | [C][S][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] | c18cccc6c1.c17nnc9n1C.C4(=O)C5.C19CC1.CS8.N46.S57 |
COc1ccc(C(=O)Nc2c(-c3cccn3C)n[nH]c2C)cc1OC | 1812336 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][N][Ring1][Branch1][C][=N][NH1][C][=Ring1][O][C][C][=C][Ring2][Ring1][Branch1][O][C] | c15ccc8cc16.c17c9n[nH]c1C.c19cccn1C.C48=O.CO5.N47.O6C |
O=C1NCC2(CCCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)O1 | 1007591 | [O][=C][N][C][C][Branch2][Ring1][P][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1][O][Ring2][Ring1][#Branch1] | O=C1NCC2(CCCN5CC2)O1.c16ccc2c(c1)OCO2.C5(=O)C6 |
CC(=O)N1CCCC1C(=O)N(C)Cc1ccccc1 | 435008 | [C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N12CCCC15.c16ccccc1.CC2=O.C35=O.N34C.C46 |
CCC1CN(C(=O)CNC(C)c2ccccc2C)CCO1 | 1483039 | [C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][O][Ring2][Ring1][Ring1] | C16CN3CCO1.c17ccccc1C.C3(=O)C4.C57C.CC6.N45 |
CN(Cc1ccco1)C(=O)NCc1nnnn1C1CC1 | 1882776 | [C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1] | c17nnnn18.c16ccco1.CN24.C23=O.C18CC1.C46.N35.C57 |
NC(=O)CN(C1CCCC1)S(=O)(=O)c1ccc(F)c(Cl)c1 | 629135 | [N][C][=Branch1][C][=O][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | S3(=O)(=O)c1ccc(F)c(Cl)c1.C14CCCC1.NC(=O)C2.N234 |
Fc1cccnc1NCc1nncn1-c1ccccc1 | 1402886 | [F][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | Fc1cccnc13.c14nncn15.c15ccccc1.N23.C24 |
Cc1cccc(OCCNC(=O)C(C)Sc2ccc(O)cc2)c1 | 856393 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][=Branch1] | Cc1cccc5c1.c18ccc(O)cc1.C3(=O)C7C.C4C6.O45.N36.S78 |
COCCc1nccc(-c2nnc3nc(-c4ccco4)nn3c2C)n1 | 1036488 | [C][O][C][C][C][=N][C][=C][C][Branch2][Ring1][Branch2][C][N][=N][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][N][Ring1][#Branch2][C][=Ring1][=C][C][=N][Ring2][Ring1][Branch1] | c17nnc2nc8nn2c1C.c16nccc7n1.c18ccco1.C5C6.CO5 |
CCn1cc(NC(=O)Nc2ccc3c(c2)CC(=O)N3)ccc1=O | 1046610 | [C][C][N][C][=C][Branch2][Ring1][=Branch2][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][=C][C][Ring2][Ring1][Ring2][=O] | c17ccc2c(c1)CC(=O)N2.n18cc6ccc1=O.C45=O.CC8.N46.N57 |
O=C(c1cnn2c1CCCC2)N1CCN(Cc2cccc(F)c2)CC1 | 1033249 | [O][=C][Branch1][=C][C][C][=N][N][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1][N][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][=C] | c15cnn2c1CCCC2.N13CCN4CC1.c16cccc(F)c1.O=C35.C46 |
Cn1c(C2CC2)nc2cc(NCC(C)(C)CCC#N)ccc21 | 1353716 | [C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][Branch1][=C][N][C][C][Branch1][C][C][Branch1][C][C][C][C][C][#N][=C][C][=C][Ring1][#C][Ring2][Ring1][Branch1] | Cn1c5nc2cc4ccc21.C3C(C)(C)CCC#N.C15CC1.N34 |
O=C(NCC(c1ccco1)N1CCOCC1)c1ccsc1 | 507870 | [O][=C][Branch2][Ring1][Branch1][N][C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][C][=C][S][C][=Ring1][Branch1] | N14CCOCC1.c16ccco1.c15ccsc1.C3C46.O=C25.N23 |
Cc1ccc(F)cc1S(=O)(=O)NCC1CN2CCCCC2CO1 | 1383586 | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][O][Ring1][#Branch2] | Cc1ccc(F)cc1S4(=O)=O.C15CN2CCCCC2CO1.N34.C35 |
CCOc1cc(F)ccc1NC(=O)C(C)n1cccn1 | 1653464 | [C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][C][=N][Ring1][Branch1] | c14cc(F)ccc15.C2(=O)C6C.n16cccn1.CC3.O34.N25 |
Cc1ccc(Br)cc1NC(=O)N(C)Cc1ccoc1C | 676490 | [C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][O][C][=Ring1][Branch1][C] | Cc1ccc(Br)cc15.c16ccoc1C.C23=O.N34C.N25.C46 |
CCN(CCCNc1cc(C)nc2ncnn12)S(C)(=O)=O | 502063 | [C][C][N][Branch2][Ring1][Branch1][C][C][C][N][C][=C][C][Branch1][C][C][=N][C][=N][C][=N][N][Ring1][#Branch2][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c17cc(C)nc2ncnn12.C4CC5.S6(C)(=O)=O.N346.CC3.N57 |
CC(C)c1ncc(CN2CCCC2CC(=O)c2ccccc2)s1 | 1447005 | [C][C][Branch1][C][C][C][=N][C][=C][Branch2][Ring1][=Branch1][C][N][C][C][C][C][Ring1][Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2] | c16ncc7s1.N13CCCC15.c14ccccc1.C5C4=O.CC6C.C37 |
CCN1CC(COC(=O)c2cccc3c2ccn3C)CC1=O | 1174273 | [C][C][N][C][C][Branch2][Ring1][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][Branch1][C][C][C][Ring2][Ring1][Ring1][=O] | c16cccc2c1ccn2C.N17CC8CC1=O.C46=O.CC7.C58.O45 |
CCS(=O)(=O)c1ccccc1C(=O)NCC1CCCC(C)C1 | 1571204 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1] | CCS(=O)(=O)c1ccccc14.C15CCCC(C)C1.C24=O.N23.C35 |
CCCCNC(=O)CCC(=O)N1CCOc2ccc(C)cc21 | 142376 | [C][C][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Ring1][O] | N14CCOc2ccc(C)cc21.C3(=O)CCC4=O.CCCC5.N35 |
Cc1c(CNC(=O)Nc2c[nH]nc2-c2ccccn2)cnn1C | 1745014 | [C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=N][N][Ring2][Ring1][Branch1][C] | Cc1c7cnn1C.c16c[nH]nc18.c18ccccn1.C34=O.C57.N35.N46 |
O=C(c1ccon1)N1CCc2ccc(Cl)cc2C1 | 1537394 | [O][=C][Branch1][Branch2][C][C][=C][O][N][=Ring1][Branch1][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][O] | N13CCc2ccc(Cl)cc2C1.c14ccon1.O=C34 |
COC(=O)c1ccc(NC(=O)c2cccnc2OCC(F)F)cc1 | 1345076 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][F][C][=C][Ring2][Ring1][Ring2] | c18ccc7cc1.c19cccnc16.C5C(F)F.C38=O.C49=O.CO3.N47.O56 |
O=C(c1ccco1)N1CCC2(CC1)Nc1ccccc1-n1cccc12 | 462859 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Ring1][Branch1][Ring1][#C] | N13CCC2(CC1)Nc1ccccc1-n1cccc12.c14ccco1.O=C34 |
Cc1cc(NC(=O)c2ccc(N3CCNC3=O)cc2)[nH]n1 | 1150346 | [C][C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][C][=C][Ring1][N][NH1][N][=Ring2][Ring1][Ring2] | c16ccc7cc1.Cc1cc5[nH]n1.N17CCNC1=O.C46=O.N45 |
CCC(=O)N1CCN(C(=O)NCCOC2CCCCC2C)CC1 | 893211 | [C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring2][Ring1][Ring1] | N13CCN4CC1.C17CCCCC1C.CCC3=O.C45=O.C8C6.N58.O67 |
CC(C)CCNC(=O)CCNC(=O)c1ccccc1Cl | 119514 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c16ccccc1Cl.CC(C)CC4.C2(=O)CC5.C36=O.N24.N35 |
CCc1ccccc1CNC(=O)NCC(=O)NC(C)(C)C | 1159414 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | c18ccccc19.C6C4=O.C7(C)(C)C.C23=O.CC8.C59.N25.N36.N47 |
Cn1cc(C(=O)NC2CCCCC2)c2ccccc21 | 163226 | [C][N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | Cn1cc5c2ccccc21.C14CCCCC1.C35=O.N34 |
C=CCc1cc(OCC)ccc1OC(=O)c1cn(C)nc1C | 1047745 | [C][=C][C][C][=C][C][Branch1][Ring2][O][C][C][=C][C][=C][Ring1][=Branch2][O][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C] | c17cc4ccc15.c16cn(C)nc1C.C=CC7.C26=O.O34.C3C.O25 |
CN(Cc1ccc(Br)cc1)C(=O)c1cnccn1 | 366260 | [C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1] | c15ccc(Br)cc1.c14cnccn1.CN23.C24=O.C35 |
CN(CC1CC1)C(=O)c1cc(Br)c2c(c1)OCCO2 | 987919 | [C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][O][Ring1][#Branch1] | c15cc(Br)c2c(c1)OCCO2.CN34.C16CC1.C35=O.C46 |
CC(C(=O)c1ccccc1)n1nnc2ccccc21 | 113539 | [C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | n14nnc2ccccc21.c13ccccc1.CC4C3=O |
COc1cc(Cl)ccc1C(=O)N1CCC(CS(N)(=O)=O)CC1 | 957524 | [C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][S][Branch1][C][N][=Branch1][C][=O][=O][C][C][Ring1][O] | c13cc(Cl)ccc14.N12CCC5CC1.C5S(N)(=O)=O.C24=O.CO3 |
CCNC(=O)CNc1nc(C(F)(F)F)cs1 | 1484181 | [C][C][N][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][S][Ring1][=Branch2] | c15nc6cs1.C2(=O)C4.C6(F)(F)F.CC3.N23.N45 |
CN(CCOc1ccccc1Cl)C(=O)c1ccsc1 | 245357 | [C][N][Branch1][=N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1] | c14ccccc1Cl.c16ccsc1.CN25.C5C3.C26=O.O34 |
CCc1noc(CC)c1CC(=O)Nc1ccc(N(C)C)cn1 | 1903681 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=N][Ring1][=Branch2] | c15noc6c17.c13ccc4cn1.C7C2=O.N4(C)C.CC5.C6C.N23 |
CC(=O)N1CCC2(CC1)C(=O)N(Cc1ccncc1)CCN2C | 1750956 | [C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][N][Ring1][S][C] | N13CCC2(CC1)C(=O)N4CCN2C.c15ccncc1.CC3=O.C45 |
CC1CCCC(CNS(=O)(=O)Cc2cccc(C#N)c2)C1 | 1575925 | [C][C][C][C][C][C][Branch2][Ring1][#Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][Ring2][Ring1][Ring2] | c16cccc(C#N)c1.CC1CCCC5C1.S4(=O)(=O)C6.C35.N34 |
CCc1nc(CN2CCN(C(=O)C3Cc4ccccc4O3)CC2)no1 | 1207617 | [C][C][C][=N][C][Branch2][Ring1][=C][C][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][P][=N][O][Ring2][Ring1][#Branch1] | C17Cc2ccccc2O1.N16CCN5CC1.c18nc9no1.C57=O.CC8.C69 |
CCOCCOC(C)C(=O)N1CC(C)c2ccccc21 | 1231581 | [C][C][O][C][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N13CC(C)c2ccccc21.C7(C)C3=O.C5C6.CC4.O45.O67 |
O=C(NCC1(O)CCOCC1)Nc1nc2c(s1)CCCCC2 | 1450709 | [O][=C][Branch1][=C][N][C][C][Branch1][C][O][C][C][O][C][C][Ring1][#Branch1][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][C][Ring1][Branch2] | c16nc2c(s1)CCCCC2.C17(O)CCOCC1.O=C34.N35.C57.N46 |
CN(C)c1ccccc1C(=O)NCc1ccccc1 | 1099024 | [C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc15.c16ccccc1.CN4C.C25=O.N23.C36 |
Cc1ccc(NC(=O)NCc2cn(-c3ccccc3)nn2)c(C)c1 | 1729899 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc7c(C)c1.c18cn9nn1.c19ccccc1.C45=O.N47.N56.C68 |
CCC(=O)N1CCN(C(=O)c2cc3ccoc3cn2)CC1 | 1171647 | [C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][C][=C][O][C][=Ring1][Branch1][C][=N][Ring1][=Branch2][C][C][Ring1][P] | c16cc2ccoc2cn1.N14CCN5CC1.CCC4=O.C56=O |
CCOc1cc(C(=O)NCC(C)(C)c2ccncc2)ccc1C | 1741796 | [C][C][O][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring1][C] | c15cc7ccc1C.c18ccncc1.C6C8(C)C.C37=O.CC4.O45.N36 |
O=C(NCCOc1ccccc1)c1ccc(-c2ccccc2)[nH]c1=O | 1077140 | [O][=C][Branch1][=N][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][N][=O] | c17ccc8[nH]c1=O.c15ccccc1.c18ccccc1.O=C37.C6C4.N36.O45 |
Cc1csc(NC(=O)CN2CCN(c3ncccn3)CC2)n1 | 390637 | [C][C][=C][S][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][=N][Ring2][Ring1][Branch1] | N15CCN7CC1.Cc1csc6n1.c17ncccn1.C4(=O)C5.N46 |
CCN(CC(C)(C)O)C(=O)Nc1ccc(F)cc1F | 1022700 | [C][C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c16ccc(F)cc1F.C5C(C)(C)O.N245.C23=O.CC4.N36 |
COCCNC(=O)C(Oc1ccccc1C#N)C(C)C | 1234611 | [C][O][C][C][N][C][=Branch1][C][=O][C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][Branch1][C][C][C] | c15ccccc1C#N.C2(=O)C4C(C)C.C3C6.CO3.N26.O45 |
CCCc1nc(C(F)(F)F)c(C(=O)OCC)s1 | 1098048 | [C][C][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][S][Ring1][=C] | c15nc6c4s1.C6(F)(F)F.CCC5.C24=O.O23.C3C |
CC(C)c1ccc(NC(=O)NCC2CCOC2)cc1 | 1649051 | [C][C][Branch1][C][C][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][O][C][Ring1][Branch1][C][=C][Ring1][S] | c18ccc6cc1.C17CCOC1.CC8C.C34=O.N36.N45.C57 |
Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1ccco1 | 1799380 | [C][C][=N][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | Cc1nn6c(C)c14.c17ccc(Cl)cc1.c15ccco1.C35=O.C67.N34 |
CCc1nc(Cn2cnc3sccc3c2=O)no1 | 659523 | [C][C][C][=N][C][Branch1][S][C][N][C][=N][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][=N][O][Ring1][S] | n14cnc2sccc2c1=O.c15nc6no1.CC5.C46 |
NS(=O)(=O)c1cccc(S(=O)(=O)NCc2cn[nH]c2)c1 | 499231 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=N][NH1][C][=Ring1][Branch1][=C][Ring1][S] | NS(=O)(=O)c1cccc(S4(=O)=O)c1.c15cn[nH]c1.N34.C35 |
COC(=O)CSc1nc2[nH]c(C(C)(C)C)cc(=O)n2n1 | 205545 | [C][O][C][=Branch1][C][=O][C][S][C][N][=C][NH1][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][N][Ring1][O][N][=Ring1][=C] | c16nc2[nH]c5cc(=O)n2n1.C3(=O)C4.C5(C)(C)C.CO3.S46 |
Cc1ccc2c(c1)N(CC(=O)Nc1ccccc1Cl)C(=O)CO2 | 208565 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][C][O][Ring2][Ring1][Ring1] | Cc1ccc2c(c1)N(CC3=O)C(=O)CO2.c14ccccc1Cl.N34 |
CCC(C(=O)NC1CC1c1cccc(Cl)c1)c1c(C)noc1C | 1133971 | [C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | c15cccc(Cl)c1.c14c(C)noc1C.CCC4C2=O.C13CC15.N23 |
O=C(NCc1cn(-c2ccccc2)nn1)c1cc(F)cc(F)c1 | 1302177 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | c15cc(F)cc(F)c1.c16cn7nn1.c17ccccc1.O=C35.N34.C46 |
CN(CC(=O)NC1CC1)C(=O)Cc1coc2cc3c(cc12)CCC3 | 321923 | [C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C][Ring1][#Branch1] | c18coc2cc3c(cc12)CCC3.C6C4=O.C5(=O)C8.CN56.C17CC1.N47 |
CCC(NC(=O)CNc1c(C)cc(C)cc1C)c1ccccc1 | 899939 | [C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15c(C)cc(C)cc1C.c16ccccc1.CCC36.C2(=O)C4.N23.N45 |
CN(C)C(=O)Cn1cc(C(=O)NCc2ccccc2Cl)nn1 | 1670882 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=N][Ring1][S] | c18ccccc1Cl.n17cc6nn1.C3(=O)C7.CN3C.C46=O.N45.C58 |
COC1CCCN(Cc2cnc(C(C)C)s2)C1 | 1410655 | [C][O][C][C][C][C][N][Branch1][S][C][C][=C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][Ring1][Branch2][C][Ring1][#C] | C13CCCN4C1.c15cnc6s1.C6(C)C.CO3.C45 |
COc1ccc(CCC(=O)NCC(F)(F)F)cc1 | 566396 | [C][O][C][=C][C][=C][Branch1][P][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][S] | c13ccc5cc1.C5CC2=O.C4C(F)(F)F.CO3.N24 |
O=C(Nc1cccc(F)c1)C1CC(=O)N(CCc2ccc(F)cc2)C1 | 1799139 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][#C] | c14cccc(F)c1.C15CC(=O)N6C1.c17ccc(F)cc1.O=C35.C6C7.N34 |
COc1cc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1O | 877889 | [C][O][C][=C][C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][=C][C][=C][Ring2][Ring1][Ring2][O] | c16ccc(S5(=O)=O)cc1.c14cc6ccc1O.N15CCCC1.CO4 |
CC(=O)Nc1ccc(NC(=O)C2CC(=O)Nc3cc(F)ccc32)cc1 | 261732 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][N][C][=C][Ring2][Ring1][Branch1] | C5(=O)C1CC(=O)Nc2cc(F)ccc21.c16ccc7cc1.CC4=O.N46.N57 |
O=C1NCc2ccc(NC(=O)c3cccc4cn[nH]c34)cc21 | 1208320 | [O][=C][N][C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | O=C1NCc2ccc6cc21.c17cccc2cn[nH]c12.C57=O.N56 |
CC(CCc1ccc(O)cc1)NC(=O)N1CCOC(C)(C)C1 | 1218881 | [C][C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2] | N13CCOC(C)(C)C1.c15ccc(O)cc1.CC4CC5.C23=O.N24 |
Cc1cc(C)n2c(CN3CCCN(c4cccnn4)CC3)cnc2n1 | 1441520 | [C][C][C][=C][Branch1][C][C][N][C][Branch2][Ring1][Branch1][C][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][N][=N][Ring1][=Branch1][C][C][Ring1][=N][=C][N][=C][Ring2][Ring1][Ring1][N][=Ring2][Ring1][Branch2] | Cc1cc(C)n2c7cnc2n1.N15CCCN6CC1.c16cccnn1.C57 |
CC(Oc1ccc(C(N)=O)cc1)C(=O)N1CCOCC1 | 179706 | [C][C][Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c14ccc5cc1.N12CCOCC1.CC3C2=O.C5(N)=O.O34 |
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