SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
C=CCNS(=O)(=O)c1ccc(OCC)c(-c2nc(C)no2)c1 | 615462 | [C][=C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][O][C][C][C][Branch1][O][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][=C][Ring1][#C] | S6(=O)(=O)c1ccc4c7c1.c17nc(C)no1.C=CC5.N56.O34.C3C |
CC(C)C(NC(=O)c1ccccc1F)C(=O)NCCc1ccccc1 | 111661 | [C][C][Branch1][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC(C)C4C3=O.c16ccccc1F.c17ccccc1.C26=O.C5C7.N24.N35 |
COCCN(Cc1ccoc1)C(=O)c1cccc2ccccc12 | 1726983 | [C][O][C][C][N][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c17cccc2ccccc12.c18ccoc1.C4C5.N356.C37=O.CO4.C68 |
CCOc1cc(C(=O)NCC2CCCO2)cc2occc12 | 1011902 | [C][C][O][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=C][C][O][C][=C][C][Ring2][Ring1][C][=Ring1][Branch1] | c15cc7cc2occc12.C18CCCO1.C37=O.CC4.O45.N36.C68 |
Cc1cccc(C)c1OCCCNC(=O)N1CCCC(O)C1 | 774293 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][Ring1][#Branch1] | Cc1cccc(C)c15.N13CCCC(O)C1.C4CC6.C23=O.O45.N26 |
Cc1occc1-c1nnc(SC2CCCC2)n1N | 1003148 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=N][N][=C][Branch1][=Branch2][S][C][C][C][C][C][Ring1][Branch1][N][Ring1][O][N] | c15nnc3n1N.Cc1occc15.C14CCCC1.S34 |
OC1=Nc2c(cnn2Cc2ccco2)C(c2cccc(Cl)c2)C1 | 1873926 | [O][C][=N][C][=C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring2][Ring1][=Branch1] | OC1=Nc2c(cnn23)C(c2cccc(Cl)c2)C1.c14ccco1.C34 |
CCC(C(=O)N1CCCCCC1)n1cnc2ccccc2c1=O | 110308 | [C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | n14cnc2ccccc2c1=O.N13CCCCCC1.CCC4C3=O |
N#Cc1ccc(CCC(=O)N2CCOc3ccc(F)cc32)cc1 | 1904947 | [N][#C][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | N14CCOc2ccc(F)cc21.N#Cc1ccc5cc1.C5CC4=O |
c1ccc(CNc2ccc3nc(N4CCOCC4)oc3c2)nc1 | 1484599 | [C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=C][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][O][C][Ring1][O][=C][Ring1][#C][N][=C][Ring2][Ring1][#Branch1] | c17ccc2nc6oc2c1.c1ccc8nc1.N16CCOCC1.C58.N57 |
Cn1c(CCn2ccnc2-c2ccc(-c3cc[nH]n3)o2)n[nH]c1=O | 1239958 | [C][N][C][Branch2][Ring1][#Branch2][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][O][Ring1][#Branch2][=N][NH1][C][Ring2][Ring1][=Branch1][=O] | Cn1c5n[nH]c1=O.n14ccnc16.c16ccc7o1.c17cc[nH]n1.C5C4 |
O=C(CSc1nn2cnnc2s1)Nc1ccccn1 | 249029 | [O][=C][Branch1][#C][C][S][C][=N][N][C][=N][N][=C][Ring1][Branch1][S][Ring1][Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | c16nn2cnnc2s1.c15ccccn1.O=C3C4.S46.N35 |
CCC(C(=O)NCCn1nc(C)nc1C)n1cccn1 | 1417913 | [C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][N][N][=C][Branch1][C][C][N][=C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1] | n15nc(C)nc1C.CCC4C2=O.n14cccn1.C3C5.N23 |
Cc1cc(N)cc2c(=O)cc(C(=O)NCC(C)C)oc12 | 1132695 | [C][C][=C][C][Branch1][C][N][=C][C][C][=Branch1][C][=O][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][O][C][Ring2][Ring1][Ring1][=Ring1][=C] | Cc1cc(N)cc2c(=O)cc5oc12.C4C(C)C.C35=O.N34 |
CC1COCCN1C(=O)COc1ccc(C(N)=O)cc1 | 672795 | [C][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | CC1COCCN12.c14ccc5cc1.C2(=O)C3.C5(N)=O.O34 |
COC(=O)NCC(=O)NC1(c2ccc(Cl)c(Cl)c2)CC1 | 690681 | [C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][O] | c18ccc(Cl)c(Cl)c1.C6C5=O.C178CC1.C34=O.CO3.N46.N57 |
C#Cc1cccc(NC(=O)CN(C)C(=O)Cc2c(F)cccc2F)c1 | 1728398 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][#Branch1] | C#Cc1cccc6c1.c17c(F)cccc1F.C3(=O)C5.C4(=O)C7.N45C.N36 |
CCn1cc(C(=O)Nc2ccccc2C(=O)NC(C)C)cn1 | 1204191 | [C][C][N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=N][Ring2][Ring1][Ring2] | c16ccccc18.n19cc7cn1.C37=O.C48=O.C5(C)C.CC9.N36.N45 |
CCCNC(=O)CSc1ncc(-c2ccc(F)cc2)[nH]1 | 296259 | [C][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][Ring1][N] | c17ccc(F)cc1.c16ncc7[nH]1.C3(=O)C5.CCC4.N34.S56 |
CCOC(=O)CSc1nc2nccc(-c3cccnc3)n2n1 | 1035292 | [C][C][O][C][=Branch1][C][=O][C][S][C][N][=C][N][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][N][N][=Ring1][#C] | c17nc2nccc8n2n1.c18cccnc1.C4(=O)C6.CC5.O45.S67 |
NC(=O)CCN(CCc1ccccc1)C(=O)c1cccs1 | 1196740 | [N][C][=Branch1][C][=O][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c16ccccc1.NC(=O)CC3.c15cccs1.N234.C4C6.C25=O |
CCOCCOc1ccccc1-c1nc(N)nc(C)c1C(N)=O | 898792 | [C][C][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][C][N][=N][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch1][C][N][=O] | c17nc(N)nc(C)c16.c15ccccc17.C3C4.C6(N)=O.CC2.O23.O45 |
O=C(NCCNC(=O)c1n[nH]c2ccccc12)c1ccc(F)nc1 | 1049216 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1] | c17n[nH]c2ccccc12.c18ccc(F)nc1.O=C38.C5C6.C47=O.N35.N46 |
CCOc1nn(CC)cc1C(=O)Nc1cc(C)on1 | 186310 | [C][C][O][C][=N][N][Branch1][Ring1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1] | c14nn7cc16.c15cc(C)on1.C26=O.CC3.O34.C7C.N25 |
CCNC(=O)c1ccccc1-c1ccc(-n2cccn2)cc1 | 1508064 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O] | c15ccccc17.c17ccc6cc1.n16cccn1.C35=O.CC4.N34 |
CC(=O)c1c[nH]c(C(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)c1 | 1317866 | [C][C][=Branch1][C][=O][C][=C][NH1][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O][=C][Ring2][Ring1][Ring1] | c14ccc(C)c(S(C)(=O)=O)c1.c16c[nH]c5c1.CC6=O.C35=O.N34 |
Cn1nc(-c2ccccc2Cl)cc1C(=O)Nc1ccncc1 | 1873921 | [C][N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cn1nc6cc15.c16ccccc1Cl.c14ccncc1.C35=O.N34 |
CCC1CN(C)c2ccccc2CN1C(=O)c1ccc(COC)o1 | 1304545 | [C][C][C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][C][O][C][O][Ring1][Branch2] | C16CN(C)c2ccccc2CN13.c15ccc7o1.C35=O.CC6.C47.O4C |
Cc1cc(NC(=O)CNC(=O)C2CC2)n(CCC#N)n1 | 689625 | [C][C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][Branch1][Branch1][C][C][C][#N][N][=Ring2][Ring1][Ring1] | Cc1cc6n8n1.C3(=O)C5.C8CC#N.C47=O.C17CC1.N36.N45 |
CCC(CO)NS(=O)(=O)c1ccc(Br)c(C)c1 | 465921 | [C][C][C][Branch1][Ring1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][C][=C][Ring1][Branch2] | S3(=O)(=O)c1ccc(Br)c(C)c1.CCC2CO.N23 |
CC(=O)Nc1ccc(NC2OC(CO)C(O)C(O)C2O)cc1 | 21812 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][=C][Ring2][Ring1][C] | C16OC7C(O)C(O)C1O.c14ccc5cc1.CC3=O.N34.N56.C7O |
CSc1cc(C(=O)Nc2ccc3c(c2)OCCCO3)ccn1 | 1002134 | [C][S][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][=C][C][=N][Ring2][Ring1][Ring2] | c15ccc2c(c1)OCCCO2.c17cc6ccn1.C46=O.CS7.N45 |
CC(=O)c1ccc(N2C(=O)OCC2Cc2ccccc2)cc1 | 390596 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][O][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c13ccc6cc1.N16C(=O)OCC14.c15ccccc1.CC3=O.C45 |
Cc1ccc(CN(C)Cc2cnc(N3CCOCC3)nc2)s1 | 1439893 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][Branch1][C][C][C][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][S][Ring2][Ring1][Branch1] | c18cnc6nc1.Cc1ccc7s1.N16CCOCC1.N45C.C47.C58 |
CC(C)(C)NC(=O)c1csc(C(=O)NC(C)(C)C)c1 | 935158 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][N] | c17csc6c1.CC4(C)C.C5(C)(C)C.C27=O.C36=O.N24.N35 |
CC(=O)c1cccc(OCC(=O)NCc2nc(-c3ccco3)n[nH]2)c1 | 952276 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][NH1][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1] | c18cccc6c1.c19nc%10n[nH]1.c1%10ccco1.C5C4=O.CC8=O.O56.N47.C79 |
COc1ccc(CCC(=O)NCc2cc(C)on2)cc1 | 669186 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c14ccc7cc1.c16cc(C)on1.C7CC3=O.CO4.N35.C56 |
COc1cc(-n2nncc2CO)c(OC)cc1Cl | 839138 | [C][O][C][=C][C][Branch1][#Branch2][N][N][=N][C][=C][Ring1][Branch1][C][O][=C][Branch1][Ring1][O][C][C][=C][Ring1][#C][Cl] | c13cc6c4cc1Cl.n16nncc15.CO3.C5O.O4C |
COc1ccc(F)c(NC(=O)c2ccc(C(N)=O)nc2)c1 | 1308977 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring1] | c14ccc(F)c5c1.c17ccc6nc1.C37=O.C6(N)=O.CO4.N35 |
CCOCC(=O)Nc1ccc(C)c(Br)c1 | 1691256 | [C][C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Br][=C][Ring1][Branch2] | c15ccc(C)c(Br)c1.C4C2=O.CC3.O34.N25 |
Nc1cnc(N2CCN(c3ccccc3)CC2)nc1 | 1819219 | [N][C][=C][N][=C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][N][=C][Ring2][Ring1][C] | Nc1cnc4nc1.N14CCN5CC1.c15ccccc1 |
Cc1cnc(CNC(=O)C2(c3ccc(F)cc3)CC2(C)C)cn1 | 1409883 | [C][C][=C][N][=C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][Branch1][C][C][C][C][=N][Ring2][Ring1][=Branch1] | Cc1cnc7cn1.c18ccc(F)cc1.C168CC1(C)C.C46=O.C57.N45 |
COC(=O)c1cnc2nc(-c3ccc(OC)cc3)nn2c1C | 201140 | [C][O][C][=Branch1][C][=O][C][C][=N][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][N][Ring1][=N][C][=Ring1][P][C] | c16cnc2nc7nn2c1C.c17ccc5cc1.C46=O.CO4.O5C |
CCc1ccc(C(=O)Nc2ncc(C(N)=O)s2)o1 | 1556209 | [C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][S][Ring1][Branch2][O][Ring1][S] | c17ccc5o1.c14ncc6s1.C35=O.C6(N)=O.CC7.N34 |
CC(O)(CNC(=O)CSc1ccccc1)c1ccc(F)cc1F | 1204882 | [C][C][Branch1][C][O][Branch1][P][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c15ccc(F)cc1F.c16ccccc1.CC5(O)C3.C2(=O)C4.N23.S46 |
Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)c1ccc(Cl)cc1 | 1469601 | [C][C][NH1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cc1[nH]n5c(=O)c13.c14ccc(Cl)cc1.c15ccccc1.C34=O |
Cc1noc(Cc2ccccc2NC(=O)Cc2c(C)noc2C)n1 | 1524281 | [C][C][=N][O][C][Branch2][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=N][Ring2][Ring1][#Branch1] | c16ccccc14.c17c(C)noc1C.Cc1noc5n1.C3(=O)C7.C56.N34 |
COCCNC(=O)c1ccc2oc(=O)n(Cc3ccc(C)cc3)c2c1 | 863519 | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][=C][=C][Ring2][Ring1][C] | c17ccc2oc(=O)n8c2c1.c19ccc(C)cc1.C5C6.C47=O.CO5.N46.C89 |
COc1ccc(OCC(=O)OCC(=O)N2CC(C)OC(C)C2)cc1 | 70804 | [C][O][C][=C][C][=C][Branch2][Ring1][O][O][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1] | N14CC(C)OC(C)C1.c17ccc8cc1.C5C3=O.C6C4=O.CO7.O58.O36 |
COc1cc(C(C)O)ccc1OCC(=O)NC(C)C | 459856 | [C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][O][=C][C][=C][Ring1][=Branch2][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C] | c14cc7ccc15.C3C2=O.C7(C)O.C6(C)C.CO4.O35.N26 |
O=C(NC1CCCNC1=O)c1ccc2ncsc2c1 | 698680 | [O][=C][Branch1][O][N][C][C][C][C][N][C][Ring1][=Branch1][=O][C][=C][C][=C][N][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2] | c15ccc2ncsc2c1.C14CCCNC1=O.O=C35.N34 |
Cn1ccnc1S(=O)(=O)Cc1noc(-c2ccsc2)n1 | 639652 | [C][N][C][=C][N][=C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][O][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][#Branch2] | Cn1ccnc1S(=O)(=O)C3.c13noc4n1.c14ccsc1 |
O=C(Cc1ccc(Cl)cc1)NCC(=O)OCc1ccccc1 | 130391 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccc(Cl)cc1.c17ccccc1.O=C3C6.C5C2=O.N35.O24.C47 |
CCCOc1ccc(-c2csc(NC(=O)c3ccn(C)n3)n2)cc1 | 1610180 | [C][C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][S][C][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][=N][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c16ccc9cc1.c19csc7n1.c18ccn(C)n1.CCC5.C48=O.O56.N47 |
COc1cccc(Nc2ccccc2C(=O)N(C)CC(F)F)c1 | 1709251 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][F][F][=C][Ring2][Ring1][Branch1] | c14cccc6c1.c17ccccc18.C5C(F)F.C38=O.N35C.CO4.N67 |
O=S(=O)(c1ccc2c(c1)CCO2)N1CCOc2ccccc21 | 518019 | [O][=S][=Branch1][C][=O][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | O=S3(=O)c1ccc2c(c1)CCO2.N13CCOc2ccccc21 |
CN(C)C(=O)c1ccc(CNC(=O)c2scnc2C2CC2)cc1 | 1733524 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][C] | c17ccc8cc1.c16scnc19.CN3C.C37=O.C46=O.C19CC1.C58.N45 |
O=C(Nc1ccc(-n2ccnc2)cc1)C1COc2ccc(F)cc2C1 | 1381526 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O] | C15COc2ccc(F)cc2C1.c14ccc6cc1.n16ccnc1.O=C35.N34 |
Cc1cc(Br)cc(N)c1NS(=O)(=O)N1CCCC1 | 482029 | [C][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][N][=C][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | Cc1cc(Br)cc(N)c12.N2S(=O)(=O)N1CCCC1 |
Nc1ncccc1OCC(=O)NC1CCCCCC1 | 738475 | [N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1] | Nc1ncccc14.C15CCCCCC1.C3C2=O.O34.N25 |
Cn1ncc(C(=O)Nc2ccc(F)c(Cl)c2)c1N | 1251803 | [C][N][N][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][S][N] | c14ccc(F)c(Cl)c1.Cn1ncc5c1N.C35=O.N34 |
Cc1cc(O)ccc1NC(=O)c1n[nH]c2ccccc12 | 1176207 | [C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c15n[nH]c2ccccc12.Cc1cc(O)ccc14.C35=O.N34 |
CC1COCCN1Cc1nc2ncc(Br)cc2[nH]1 | 1019577 | [C][C][C][O][C][C][N][Ring1][=Branch1][C][C][=N][C][=N][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] | c14nc2ncc(Br)cc2[nH]1.CC1COCCN13.C34 |
Cc1cnc(N2CC3CN(Cc4nccs4)CC3C2)nc1 | 1507905 | [C][C][=C][N][=C][Branch2][Ring1][#Branch1][N][C][C][C][N][Branch1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][O][C][Ring1][=C][N][=C][Ring2][Ring1][Ring2] | N16CC2CN5CC2C1.Cc1cnc6nc1.c17nccs1.C57 |
O=C(NCCCOc1cccc2cccnc12)c1ccc2[nH]ccc2c1 | 924093 | [O][=C][Branch2][Ring1][Ring2][N][C][C][C][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2] | c15cccc2cccnc12.c17ccc2[nH]ccc2c1.C6CC4.O=C37.N36.O45 |
COc1ccccc1C(=O)NCC(=O)OCc1cccc(C#N)c1 | 152654 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c18cccc(C#N)c1.c15ccccc17.C6C2=O.C37=O.CO5.N36.O24.C48 |
CS(=O)(=O)c1ccc(C(=O)N2CCCC2Cn2cccn2)cc1 | 990156 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] | CS(=O)(=O)c1ccc4cc1.N13CCCC16.n15cccn1.C34=O.C56 |
COC(=O)CCC(=O)Oc1ccc(C(C)=O)cc1 | 1718538 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2] | C2(=O)CCC3=O.c14ccc5cc1.C5(C)=O.CO2.O34 |
CCOc1c(Cl)cccc1NC(=O)c1csnn1 | 1660104 | [C][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1] | c14c5cccc1Cl.c16csnn1.C26=O.CC3.O34.N25 |
Cc1ccc(C)c(C(=O)NC(C)c2ccncc2)c1 | 109925 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C] | Cc1ccc(C)c5c1.c16ccncc1.C35=O.C46C.N34 |
Nc1ccc(NC(=O)CSc2ccccn2)c(Cl)c1 | 316549 | [N][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][C] | Nc1ccc5c(Cl)c1.c16ccccn1.C3(=O)C4.N35.S46 |
COC(=O)C(NC(=O)c1ccncc1)c1cc(F)ccc1F | 932887 | [C][O][C][=Branch1][C][=O][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c16cc(F)ccc1F.c15ccncc1.C2(=O)C46.C35=O.CO2.N34 |
O=C(c1ccn2nnnc2c1)N1CCCC(O)(CO)C1 | 1008100 | [O][=C][Branch1][=C][C][C][=C][N][N][=N][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][N][C][C][C][C][Branch1][C][O][Branch1][Ring1][C][O][C][Ring1][=Branch2] | c14ccn2nnnc2c1.N13CCCC5(O)C1.O=C34.C5O |
NC(=O)c1cnc(NC(=O)C2CCCCC2)s1 | 351960 | [N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][S][Ring1][=C] | c15cnc4s1.C16CCCCC1.NC5=O.C36=O.N34 |
O=C(NCc1ccccc1OC1CCC1)Nc1ccc2c(c1)COC2 | 1426182 | [O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][Ring2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1] | c18ccc2c(c1)COC2.c19ccccc16.C15CCC1.O=C34.N37.C79.O56.N48 |
CC1Oc2ccc(NC(=O)NCc3ccccc3F)cc2NC1=O | 419291 | [C][C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][C][N][C][Ring2][Ring1][=Branch1][=O] | CC1Oc2ccc7cc2NC1=O.c18ccccc1F.C45=O.N47.N56.C68 |
O=C(NCC1CN2CCCCC2CO1)c1ccc2c(c1)OCCO2 | 1388010 | [O][=C][Branch1][P][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][O][Ring1][#Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | C16CN2CCCCC2CO1.c15ccc2c(c1)OCCO2.O=C35.N34.C46 |
CCC(O)(CC)CNC(=O)Cc1ccc(F)c(F)c1 | 1301293 | [C][C][C][Branch1][C][O][Branch1][Ring1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c14ccc(F)c(F)c1.CCC(O)(C3)CC.C2(=O)C4.N23 |
Nc1oc(-c2cccnc2)cc1C(=O)c1ccco1 | 1111344 | [N][C][O][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | Nc1oc5cc14.c15cccnc1.c13ccco1.C34=O |
CCOc1ccc2c(c1)c(=O)ccn2CC(=O)OC(C)C | 1011113 | [C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][Ring1][Branch2][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C] | c16ccc2c(c1)c(=O)ccn27.C7C3=O.C5(C)C.CC4.O46.O35 |
COCc1ccc(C(=O)NCc2nc(-c3cccs3)n[nH]2)cc1 | 902262 | [C][O][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][NH1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | c19ccc7cc1.c18nc%10n[nH]1.c1%10cccs1.C47=O.CO5.C59.N46.C68 |
CCc1noc(C)c1C(=O)NC1CCC(C)CC1 | 252211 | [C][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] | c15noc(C)c14.C13CCC(C)CC1.C24=O.CC5.N23 |
O=C(c1ccccc1SCCO)N1CCCC(C(F)(F)F)C1 | 1214189 | [O][=C][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][O][N][C][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2] | c14ccccc16.N12CCCC5C1.C5(F)(F)F.O=C24.C3CO.S36 |
CCN(CC)S(=O)(=O)NC(C)c1cccs1 | 403911 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1] | N23S(=O)(=O)N4.c15cccs1.C45C.CC2.C3C |
O=C(NC1CCCC1)N1CCc2sccc2C1 | 786072 | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] | N14CCc2sccc2C1.C15CCCC1.O=C34.N35 |
Cc1noc(C)c1CCCNC(=O)NC1CCCC1C | 1277424 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C] | Cc1noc(C)c16.C15CCCC1C.C6CC4.C23=O.N24.N35 |
O=C(NCC1COc2ccccc2O1)c1cc(C2CC2)on1 | 245777 | [O][=C][Branch1][P][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][N][=Ring1][Branch2] | C16COc2ccccc2O1.c15cc7on1.O=C35.C17CC1.N34.C46 |
COCCNC(C#N)c1cc(OC)c(OC)cc1Br | 737733 | [C][O][C][C][N][C][Branch1][Ring1][C][#N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][Br] | c17cc3c4cc1Br.C67C#N.C2C5.CO2.N56.O3C.O4C |
Cc1cc(OS(=O)(=O)c2ccc(C(N)=O)cc2)ccc1C(C)C | 1616877 | [C][C][=C][C][Branch2][Ring1][Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][Ring1][C][Branch1][C][C][C] | O3S(=O)(=O)c1ccc4cc1.Cc1cc3ccc15.C4(N)=O.C5(C)C |
C#CCNC(=O)CCCOc1cccc(Cl)c1Cl | 679194 | [C][#C][C][N][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] | c14cccc(Cl)c1Cl.C2(=O)CCC3.C#CC5.N25.O34 |
COc1cccc(C(=O)Nc2ccc(Br)cn2)c1OC | 251196 | [C][O][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][=C][Ring1][S][O][C] | c14cccc7c15.c16ccc(Br)cn1.C37=O.CO4.N36.O5C |
COc1ccc(C(NC(=O)c2ccn(C)c(=O)c2)C2CC2)cc1 | 595843 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Branch1] | c16ccn(C)c(=O)c1.c14ccc8cc1.C578.C36=O.C17CC1.CO4.N35 |
CCC(C)Oc1cccc(NC(=O)NCCOC)c1 | 669145 | [C][C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][N][C][C][O][C][=C][Ring1][=C] | c16cccc8c1.CCC4C.C23=O.C7C5.O46.N28.N37.O5C |
Clc1ccccc1SCc1noc(C2CC2)n1 | 860187 | [Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2] | Clc1ccccc15.c14noc6n1.C16CC1.S35.C34 |
COC(=O)N(C)CC(=O)NC12CC3CC(CC(C3)C1)C2 | 561332 | [C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2] | C128CC3CC(CC(C3)C1)C2.C7C6=O.C45=O.N57C.CO4.N68 |
CC(=O)Nc1cc(NC(=O)NCCc2ccccn2)ccc1Cl | 851855 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][Cl] | c17cc8ccc1Cl.c19ccccn1.CC3=O.C45=O.C6C9.N37.N48.N56 |
C=CCN(Cc1cccs1)C(=O)CNC(=O)c1ccc(C)c(C)c1 | 1216456 | [C][=C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2] | c17ccc(C)c(C)c1.c18cccs1.C2(=O)C6.C=CC4.N245.C37=O.C58.N36 |
COc1ccccc1-c1nnc(SC(C)C(=O)NC2CC2)o1 | 1720828 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][S][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][O][Ring1][=C] | c14ccccc18.c18nnc7o1.C5(C)C3=O.C16CC1.CO4.S57.N36 |
CC1COCCN1C(=O)NCC1(c2ccc(F)cc2)CC1 | 1896172 | [C][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2] | CC1COCCN13.c17ccc(F)cc1.C167CC1.C34=O.N45.C56 |
CNC(=O)COc1ncnc2sc3c(c12)CCC3 | 1599348 | [C][N][C][=Branch1][C][=O][C][O][C][=N][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][Ring1][=Branch1] | c16ncnc2sc3c(c12)CCC3.C4(=O)C5.CN4.O56 |
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