SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(Nc1ccc(F)cc1)c1nc2cccnc2s1 | 1099927 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c15nc2cccnc2s1.c14ccc(F)cc1.O=C35.N34 |
CCc1ccc(CC2c3ccccc3CC2O)nc1 | 50484 | [C][C][C][=C][C][=C][Branch1][S][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O][N][=C][Ring1][P] | C4C1c2ccccc2CC1O.c15ccc4nc1.CC5 |
CCC(C)C(C)NS(=O)(=O)c1ccc(N)cc1C | 572469 | [C][C][C][Branch1][C][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C] | S3(=O)(=O)c1ccc(N)cc1C.CCC(C)C2C.N23 |
CC(=O)N1CCc2[nH]cnc2C1C1=CCCN(CCn2cccc2)C1 | 881143 | [C][C][=Branch1][C][=O][N][C][C][C][NH1][C][=N][C][=Ring1][Branch1][C][Ring1][=Branch2][C][=C][C][C][N][Branch1][#Branch2][C][C][N][C][=C][C][=C][Ring1][Branch1][C][Ring1][=N] | N13CCc2[nH]cnc2C1C1=CCCN4C1.n15cccc1.CC3=O.C4C5 |
Cc1cc(NC(=O)NC(C)(CO)C2CC2)ccc1C(=O)NC(C)C | 1277300 | [C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][Ring1][C][O][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][P][C][=Branch1][C][=O][N][C][Branch1][C][C][C] | Cc1cc8ccc19.C6%10(C)CO.C34=O.C1%10CC1.C59=O.C7(C)C.N38.N46.N57 |
CC(C)c1nc(NC(=O)c2cnc(-c3cnn(C)c3)s2)n(C)n1 | 948143 | [C][C][Branch1][C][C][C][N][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][S][Ring1][O][N][Branch1][C][C][N][=Ring2][Ring1][Ring2] | c17nc5n(C)n1.c16cnc8s1.c18cnn(C)c1.CC7C.C46=O.N45 |
Cc1csc(C(C#N)C(=O)C(NC(=O)CC(C)C)C(C)C)n1 | 658323 | [C][C][=C][S][C][Branch2][Ring1][=N][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][Branch1][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Branch1][C][C][C][=N][Ring2][Ring1][Branch1] | C4(C#N)C(=O)C3C(C)C.Cc1csc4n1.C2(=O)CC(C)C.N23 |
O=C(NCc1ccccc1OC(F)F)c1ccc(-n2cncn2)cc1 | 241187 | [O][=C][Branch1][P][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O] | c17ccccc14.c16ccc8cc1.n18cncn1.O4C(F)F.O=C36.N35.C57 |
CN(Cc1ccccc1F)C(=O)NCc1ccccc1-n1ccnc1 | 1845249 | [C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1] | c16ccccc1F.c17ccccc18.n18ccnc1.CN24.C23=O.C46.N35.C57 |
COC1C2CCC1N(C(=O)c1ccnc3ccccc13)CCO2 | 1490358 | [C][O][C][C][C][C][C][Ring1][Branch1][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][O][Ring2][Ring1][Ring2] | C15C2CCC1N4CCO2.c16ccnc2ccccc12.C46=O.CO5 |
CC(=O)NC(CC(=O)NCc1ccccc1Cl)c1ccc(C)cc1 | 360441 | [C][C][=Branch1][C][=O][N][C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c17ccccc1Cl.c16ccc(C)cc1.C46CC3=O.CC2=O.N24.N35.C57 |
O=C(c1cc(-n2cccn2)ccn1)N1CCOCC1C1CC1 | 1736825 | [O][=C][Branch2][Ring1][C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][C][=N][Ring1][O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c14cc5ccn1.N13CCOCC16.n15cccn1.O=C34.C16CC1 |
CCC(C)C(=O)Nc1nnc(C2CCCCC2)s1 | 23562 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][Ring1][O] | CCC(C)C3=O.c14nnc5s1.C15CCCCC1.N34 |
O=C(Nc1ccc(O)cc1)c1csc(Cc2ccccc2)n1 | 557730 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][S][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N] | c14ccc(O)cc1.c15csc6n1.c17ccccc1.O=C35.N34.C67 |
CCc1c(CO)nnn1CCOc1ccc(OC)cc1 | 841636 | [C][C][C][=C][Branch1][Ring1][C][O][N][=N][N][Ring1][#Branch1][C][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c16c7nnn15.c13ccc4cc1.C5C2.CC6.C7O.O23.O4C |
CCN(CC(=O)NC(C)(C)C)c1ncnc2c1oc1ccccc12 | 1624106 | [C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | c17ncnc2c1oc1ccccc12.C5C3=O.C6(C)(C)C.N457.CC4.N36 |
Cc1noc(C)c1CN(C(=O)c1ccccc1)c1ccccc1 | 180562 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1noc(C)c16.c15ccccc1.c14ccccc1.N234.C25=O.C36 |
C=CCN(CC=C)C(=O)c1cn(C(C)C)c2cccc(N)c2c1=O | 842791 | [C][=C][C][N][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][Ring1][=C][=O] | c16cn7c2cccc(N)c2c1=O.C=CC4.N345.C5C=C.C36=O.C7(C)C |
CCc1ccccc1C(=O)NCC(O)c1cccc(OC(F)F)c1 | 1323978 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2] | c16ccccc15.c17cccc3c1.C4C7O.O3C(F)F.C25=O.CC6.N24 |
Cn1nccc1C(=O)N1CC2COCC2(COc2ccccn2)C1 | 1500884 | [C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][O][C][C][Ring1][Branch1][Branch1][O][C][O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][S] | N13CC2COCC27C1.Cn1nccc16.c15ccccn1.C36=O.C47.O45 |
CCN1CC(C(=O)NCCNc2ncnc3sccc23)CC1=O | 881632 | [C][C][N][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][=N][C][=N][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring2][Ring1][Ring2][=O] | c17ncnc2sccc12.N19CC8CC1=O.C48=O.C5C6.CC9.N45.N67 |
O=S(=O)(Cc1ccccc1)N1CCC(Oc2cccnc2)CC1 | 1397950 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N] | N15CCC3CC1.c16ccccc1.c14cccnc1.O=S5(=O)C6.O34 |
COc1cc(Cl)c(C)cc1N1CCC(=O)C(C)C1 | 702949 | [C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][C][C][=C][Ring1][Branch2][N][C][C][C][=Branch1][C][=O][C][Branch1][C][C][C][Ring1][Branch2] | c12cc(Cl)c(C)cc13.N13CCC(=O)C(C)C1.CO2 |
CCCNC(=O)CN(C1CCCCC1)S(C)(=O)=O | 53678 | [C][C][C][N][C][=Branch1][C][=O][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | C16CCCCC1.C2(=O)C4.S5(C)(=O)=O.CCC3.N456.N23 |
COCCN1CC(C(=O)Nc2cccc(Cn3cccn3)c2)CC1=O | 619023 | [C][O][C][C][N][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][N][C][C][Ring2][Ring1][Ring2][=O] | N19CC7CC1=O.c16cccc%10c1.n18cccn1.C5C9.C47=O.CO5.N46.C8%10 |
Cc1cccc(OC2CCN(C(=O)NCc3cccs3)CC2)n1 | 1927934 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][#C][=N][Ring2][Ring1][=Branch1] | Cc1cccc6n1.C17CCN4CC1.c19cccs1.C45=O.O67.N58.C89 |
CCCC(C)C(=O)NCC(=O)Nc1c(C)cccc1C | 825141 | [C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C] | c15c(C)cccc1C.CCCC(C)C2=O.C4C3=O.N24.N35 |
CC(C)N(CCC(N)=O)C(=O)c1ccc(C(F)(F)F)cc1 | 920221 | [C][C][Branch1][C][C][N][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c15ccc6cc1.C4CC(N)=O.C6(F)(F)F.CC3C.N234.C25=O |
CC(C)OC(=O)c1cccc(Oc2cnccn2)c1 | 1145279 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N] | c17cccc6c1.c15cnccn1.CC4C.C37=O.O34.O56 |
C=CCn1nnc(NC(=O)COc2cc(C)ccc2C(C)C)n1 | 203079 | [C][=C][C][N][N][=N][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][Branch1][C][C][C][=N][Ring2][Ring1][Ring2] | c15cc(C)ccc18.n17nnc6n1.C3(=O)C4.C=CC7.C8(C)C.N36.O45 |
CCn1nnc(CO)c1-c1ccc(Cl)c(Cl)c1 | 841327 | [C][C][N][N][=N][C][Branch1][Ring1][C][O][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c14ccc(Cl)c(Cl)c1.n12nnc3c14.CC2.C3O |
CC(Oc1cccc(Cl)c1)C(=O)N(C)CCC#N | 1655932 | [C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N] | c14cccc(Cl)c1.CC3C2=O.C5CC#N.N25C.O34 |
O=C(OCCN1CCOC1=O)c1ccccc1N1CCOCC1 | 1679588 | [O][=C][Branch1][N][O][C][C][N][C][C][O][C][Ring1][Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c15ccccc14.N16CCOC1=O.N14CCOCC1.O=C25.C3C6.O23 |
Nc1nccnc1C(=O)NCC(O)c1ccc(F)cc1F | 1807807 | [N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c15ccc(F)cc1F.Nc1nccnc14.C3C5O.C24=O.N23 |
COc1ccc(C(=O)NCC(=O)OCC2CCCO2)cc1 | 382624 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] | c16ccc8cc1.C19CCCO1.C7C3=O.C48=O.CO6.N47.O35.C59 |
CCCC(NC(=O)c1[nH]nc2c1CCCC2)C(=O)OC | 1916235 | [C][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][NH1][N][=C][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C] | c16[nH]nc2c1CCCC2.CCCC5C3=O.C46=O.N45.O3C |
O=C(NC1CCCC1)c1cccc2c1C(=O)N(Cc1ccncc1)C2 | 115828 | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][=N] | c15cccc2c1C(=O)N6C2.c17ccncc1.C14CCCC1.O=C35.N34.C67 |
CN(CCO)C(=O)COc1ccc(C(C)(C)C)cc1 | 553985 | [C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | c14ccc6cc1.C2(=O)C3.C6(C)(C)C.CN25.C5CO.O34 |
CC(C)Cc1cc(C(=O)NC(CCO)c2ccccc2)n(C)n1 | 1740732 | [C][C][Branch1][C][C][C][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][N][=Ring2][Ring1][Ring1] | c16cc5n(C)n1.c17ccccc1.C47CCO.CC(C)C6.C35=O.N34 |
CC(NC(=O)NCc1ccccn1)c1ccc(OC(F)F)cc1 | 633710 | [C][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c18ccc4cc1.c17ccccn1.O4C(F)F.CC58.C23=O.N25.N36.C67 |
CCCOc1ccccc1CN1CCn2c(CO)nnc2C1 | 1672549 | [C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][N][C][Branch1][Ring1][C][O][=N][N][=C][Ring1][#Branch1][C][Ring1][O] | N15CCn2c6nnc2C1.c14ccccc17.CCC3.O34.C57.C6O |
CCCCC(O)c1cc(F)cc2c1OCCC2NC(C)=O | 800689 | [C][C][C][C][C][Branch1][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][C][C][Ring1][=Branch1][N][C][Branch1][C][C][=O] | c14cc(F)cc2c1OCCC2N3.CCCCC4O.C3(C)=O |
CS(=O)(=O)N1CCC(NC(=O)NCCc2cccc(F)c2)CC1 | 247673 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] | N16CCC7CC1.c18cccc(F)c1.CS6(=O)=O.C34=O.C5C8.N37.N45 |
CCCCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 | 167975 | [C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][=N] | c14ccc(Cl)c(S3(=O)=O)c1.CCCCC2=O.N3(C)C.N24 |
CCN(C)C(=O)c1cccc(OC(=O)C=C(C)c2ccc(F)cc2)c1 | 967486 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1] | C=8(C)c1ccc(F)cc1.c17cccc5c1.C3(=O)C=8.N46C.C47=O.CC6.O35 |
Cc1ccccc1CN(C)C(=O)COc1ccc(F)cc1F | 587914 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c14ccc(F)cc1F.Cc1ccccc16.C2(=O)C3.N25C.C56.O34 |
COCCC(=O)N1CCC2(CCCC(=O)N2)CC1 | 1507318 | [C][O][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][O][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][Ring1][N] | N13CCC2(CCCC(=O)N2)CC1.C4CC3=O.CO4 |
COc1ccc(N(C)C(=O)c2c(F)cccc2Cl)cn1 | 807541 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=N][Ring2][Ring1][C] | c16c(F)cccc1Cl.c14ccc5cn1.N35C.C36=O.CO4 |
CCC(C)n1ncc2c(C(=O)NCC(N)=O)cc(C)nc21 | 908494 | [C][C][C][Branch1][C][C][N][N][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O][C][=C][Branch1][C][C][N][=C][Ring1][=C][Ring1][P] | n16ncc2c5cc(C)nc21.CCC6C.C4C(N)=O.C35=O.N34 |
Cc1ccc(C(=O)N2CCCC(C(=O)NC(C)CO)C2)cc1 | 1556230 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][O][C][Ring1][=N][C][=C][Ring2][Ring1][Branch1] | Cc1ccc7cc1.N13CCCC6C1.C5(C)CO.C37=O.C46=O.N45 |
COC(=O)c1cc(OC)c(Br)c(OC)c1 | 42380 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][Br][C][Branch1][Ring1][O][C][=C][Ring1][O] | c15cc3c(Br)c4c1.C25=O.CO2.O3C.O4C |
CCCCS(=O)(=O)NCC#CCOc1ccc(F)cc1F | 1740135 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][#C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c13ccc(F)cc1F.CCCCS5(=O)=O.C4C#CC2.N45.O23 |
O=C(CCCNC(=O)C1CC1)Nc1cccc(N2CCCCCC2)c1 | 1886960 | [O][=C][Branch1][=C][C][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][=N] | c16cccc7c1.N17CCCCCC1.O=C3CCC5.C48=O.C18CC1.N45.N36 |
Cc1ccc2nc(CNc3ccc(F)cc3)cc(=O)n2c1 | 245833 | [C][C][C][=C][C][=N][C][Branch1][=C][C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=Branch1][C][=O][N][Ring1][S][C][=Ring2][Ring1][Ring2] | Cc1ccc2nc6cc(=O)n2c1.c15ccc(F)cc1.C46.N45 |
COc1ccc(OC)c2c1CN(c1nc(C)cc(C)n1)CC2O | 1788492 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][N][Branch1][#C][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][C][Ring1][=C][O] | c13ccc4c2c1CN5CC2O.c15nc(C)cc(C)n1.CO3.O4C |
COc1ccc(NC(=O)NCC(=O)Nc2c(C)cccc2C)cn1 | 204566 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][=N][Ring2][Ring1][=Branch1] | c19c(C)cccc1C.c16ccc8cn1.C7C5=O.C34=O.CO6.N38.N47.N59 |
CC1(C(N)=O)CN(C(=O)CCOc2ccccc2)CCO1 | 1028964 | [C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][N][Branch1][S][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring2][Ring1][Ring2] | CC16CN3CCO1.c15ccccc1.C3(=O)CC4.C6(N)=O.O45 |
CN(C)S(=O)(=O)N1CC2CCC1CN(c1ncccn1)C2 | 1409800 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N] | CN(C)S(=O)(=O)N1CC2CCC1CN3C2.c13ncccn1 |
O=S(=O)(Nc1cccc2c1NCCC2)c1ccccc1 | 1618360 | [O][=S][=Branch1][C][=O][Branch1][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cccc2c1NCCC2.O=S3(=O)c1ccccc1.N34 |
COc1cc(C(=O)NCC2CCC2)cc(OC)c1OC | 1627583 | [C][O][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Ring2][=C][C][Branch1][Ring1][O][C][=C][Ring1][S][O][C] | c14cc8cc5c16.C19CCC1.C38=O.CO4.N37.C79.O5C.O6C |
Cc1cc2c(=O)n(C)c(SCc3nc4ccccc4[nH]3)nc2s1 | 101139 | [C][C][=C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][S][S][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=N][C][=Ring2][Ring1][Ring1][S][Ring2][Ring1][=Branch1] | Cc1cc2c(=O)n(C)c7nc2s1.c16nc2ccccc2[nH]1.S57.C56 |
CN(CCC#N)C(=O)CCC(=O)N1CCc2sccc2C1 | 805568 | [C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] | N14CCc2sccc2C1.C3(=O)CCC4=O.C5CC#N.CN35 |
Cc1ncc(C(C)NC(c2ccccc2)c2ccco2)s1 | 1385567 | [C][C][=N][C][=C][Branch2][Ring1][Branch2][C][Branch1][C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1][S][Ring2][Ring1][Ring2] | Cc1ncc5s1.c17ccccc1.c16ccco1.C35C.C467.N34 |
Cc1cnc(N2CC3CC(C(=O)N4CCN(C)CC4)C(C2)O3)nc1 | 1496673 | [C][C][=C][N][=C][Branch2][Ring1][S][N][C][C][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][Ring2][C][Ring1][S][O][Ring1][#C][N][=C][Ring2][Ring1][#Branch1] | N16CC2CC7C(C1)O2.Cc1cnc6nc1.N15CCN(C)CC1.C57=O |
CCCNC(=O)C1CCN(C(=O)c2cn(C)nc2C(C)(C)C)CC1 | 1427501 | [C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][C] | C16CCN4CC1.c17cn(C)nc18.C8(C)(C)C.CCC5.C36=O.C47=O.N35 |
COC(=O)Cn1ccnc1-c1ccc(F)cc1F | 1254374 | [C][O][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c14ccc(F)cc1F.n13ccnc14.C2(=O)C3.CO2 |
CCc1ccc(CN(C)C(=O)c2ccc(N3CCCC3=O)cc2)cc1 | 108591 | [C][C][C][=C][C][=C][Branch2][Ring1][N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][C][=C][Ring2][Ring1][#Branch1] | c17ccc8cc1.c16ccc9cc1.N19CCCC1=O.N45C.C46=O.CC7.C58 |
O=C(c1cc(Br)c[nH]1)N1CCN(CCO)CC1 | 459838 | [O][=C][Branch1][O][C][=C][C][Branch1][C][Br][=C][NH1][Ring1][=Branch1][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2] | N12CCN3CC1.c14cc(Br)c[nH]1.O=C24.C3CO |
CCOC1CCCN(C(=O)NC(CC)c2cc(F)ccc2F)C1 | 1168514 | [C][C][O][C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][Ring2] | c18cc(F)ccc1F.C16CCCN3C1.C78CC.C34=O.CC5.O56.N47 |
CC(C)CC1CCCCN1C(=O)CCc1nc(-c2nc[nH]n2)no1 | 1220543 | [C][C][Branch1][C][C][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][=N][O][Ring1][#Branch2] | C14CCCCN13.c15nc6no1.C3(=O)CC5.c16nc[nH]n1.CC(C)C4 |
Cn1ccc(N2CCCC(N3CCc4cc(F)ccc4C3)C2=O)n1 | 1415293 | [C][N][C][=C][C][Branch2][Ring1][=C][N][C][C][C][C][Branch2][Ring1][C][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O][C][Ring1][P][=O][=N][Ring2][Ring1][#Branch1] | N15CCc2cc(F)ccc2C1.N16CCCC5C1=O.Cn1ccc6n1 |
CSc1ncccc1C(=O)OCC(=O)NCc1ccccc1 | 68896 | [C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18ncccc16.c17ccccc1.C4C3=O.C26=O.CS8.O24.N35.C57 |
CCOC(=O)c1cc(-c2cc3cc(N)cc(OC)c3o2)nn1C | 1259445 | [C][C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][O][Ring1][N][=N][N][Ring1][P][C] | c18cc2cc(N)cc6c2o1.c17cc8nn1C.C47=O.CC5.O45.O6C |
CCOC(=O)C1CCCN(C(=O)c2ccc[nH]c2=O)C1 | 483509 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][C][Ring1][#C] | C16CCCN4C1.c17ccc[nH]c1=O.C36=O.C47=O.CC5.O35 |
C#CCNC(=O)NCC1CCN(c2ccc(F)cc2)C1 | 901483 | [C][#C][C][N][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][N] | c17ccc(F)cc1.C18CCN7C1.C#CC5.C34=O.N35.N46.C68 |
Cn1cc(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cn1 | 371317 | [C][N][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][C][Ring1][S][C][=N][Ring2][Ring1][#Branch1] | c18ccc2c(c1)CCO2.N15CCN6CC1.Cn1cc7cn1.C57=O.C68 |
COc1ccc2cc(C(=O)N(C)CC(=O)NC3CC3)c(C)nc2c1 | 1535579 | [C][O][C][=C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][Branch1][C][C][=N][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | c16ccc2cc9c(C)nc2c1.C7C5=O.C49=O.N47C.C18CC1.CO6.N58 |
O=C(NCc1nnc2ccccn12)c1ccnc(-n2ccnc2)c1 | 648011 | [O][=C][Branch1][S][N][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=N][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][O] | c16nnc2ccccn12.c15ccnc7c1.n17ccnc1.O=C35.N34.C46 |
CC(Sc1nnc(-c2ccccc2F)o1)C(=O)NC1CC1 | 103854 | [C][C][Branch2][Ring1][Ring2][S][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring1][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | c17ccccc1F.c16nnc7o1.CC4C3=O.C15CC1.S46.N35 |
COc1cccc(NC(=O)CCC(O)c2cccs2)c1 | 710654 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][C] | c14cccc5c1.C3(=O)CCC6O.c16cccs1.CO4.N35 |
COCCN(Cc1ccco1)C(=O)NCc1nc2ccccc2s1 | 577133 | [C][O][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c1%10nc2ccccc2s1.c19ccco1.C5C6.N367.C34=O.CO5.C79.N48.C8%10 |
Cc1cc(C(=O)Nc2nc(-c3ccccn3)cs2)no1 | 250274 | [C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][S][Ring1][O][=N][O][Ring2][Ring1][Ring1] | Cc1cc6no1.c15nc7cs1.c17ccccn1.C46=O.N45 |
Cc1nc(C(=O)Nc2nc(-c3ccccn3)cs2)cs1 | 682204 | [C][C][=N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][S][Ring1][O][=C][S][Ring2][Ring1][Ring1] | Cc1nc6cs1.c15nc7cs1.c17ccccn1.C46=O.N45 |
Cc1ccc(C(=O)N(C)C)cc1NC(=O)CCC(C)(C)C | 1179607 | [C][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][Branch1][C][C][C] | Cc1ccc5cc14.C3(=O)CCC(C)(C)C.C25=O.N2(C)C.N34 |
Cn1cc(C2(C)CN(C(=O)Cc3ccc[nH]3)CCO2)cn1 | 1377894 | [C][N][C][=C][Branch2][Ring1][#Branch2][C][Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][C][O][Ring1][#C][C][=N][Ring2][Ring1][Ring2] | C16(C)CN4CCO1.Cn1cc6cn1.c15ccc[nH]1.C4(=O)C5 |
CCCc1n[nH]c(C2CN(Cc3ccno3)CCO2)n1 | 1105682 | [C][C][C][C][=N][NH1][C][Branch2][Ring1][Ring1][C][C][N][Branch1][=Branch2][C][C][=C][C][=N][O][Ring1][Branch1][C][C][O][Ring1][N][=N][Ring1][P] | C17CN4CCO1.c15n[nH]c7n1.c16ccno1.CCC5.C46 |
NS(=O)(=O)CCNC(=O)CC1CCC(c2ccccc2)CC1 | 1016208 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | C15CCC6CC1.NS(=O)(=O)CC4.c16ccccc1.C3(=O)C5.N34 |
COc1cc(CO)ccc1OCc1cccc(F)c1 | 129934 | [C][O][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c13cc5ccc14.c16cccc(F)c1.CO3.C5O.O24.C26 |
CCOc1ccc(OC(=O)c2cccc(-n3cccn3)n2)cc1 | 1184338 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c16ccc7cc1.c18cccc9n1.n19cccn1.C48=O.CC5.O56.O47 |
C=CCNC(=O)CSc1ccc(-c2cccnc2)nn1 | 509413 | [C][=C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=N][Ring1][N] | c16ccc7nn1.c17cccnc1.C3(=O)C5.C=CC4.N34.S56 |
CC1CCCC(NC(=O)CCCCNC(N)=O)C1C | 832350 | [C][C][C][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][C][N][C][Branch1][C][N][=O][C][Ring1][P][C] | CC1CCCC5C1C.C2(=O)CCCC4.C3(N)=O.N25.N34 |
CC(C)(C)C(=O)Nc1ccc(CN2CCCC2=O)cc1 | 1223753 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][=N] | c14ccc6cc1.CC(C)(C)C3=O.N15CCCC1=O.N34.C56 |
CCOc1cccc(NC(=O)CSc2nccc(=O)[nH]2)c1 | 104808 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=Branch1][C][=O][NH1][Ring1][#Branch1][=C][Ring2][Ring1][C] | c15cccc7c1.c18nccc(=O)[nH]1.C3(=O)C6.CC4.O45.N37.S68 |
CCOC(=O)CSc1nc(CC)nc2ccccc12 | 26300 | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][Ring1][C][C][=N][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1] | c17nc6nc2ccccc12.C3(=O)C5.CC4.O34.S57.C6C |
O=C(NCC(=O)N1CCc2ccccc21)c1ccn2ccsc12 | 1890142 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][=C][N][C][=C][S][C][=Ring1][Branch2][Ring1][Branch1] | N14CCc2ccccc21.c16ccn2ccsc12.C5C4=O.O=C36.N35 |
CC(C)=C(N1CCOCC1)n1nnc2ccccc21 | 1772978 | [C][C][Branch1][C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | CC(C)=C(N1CCOCC1)n1nnc2ccccc21 |
CCc1cnc2c(c1Nc1cccc(OC)c1)c(=O)n(C)c(=O)n2C | 225083 | [C][C][C][=C][N][=C][C][=Branch1][P][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1][C] | c16cnc2c(c14)c(=O)n(C)c(=O)n2C.c15cccc3c1.CC6.N45.O3C |
Cc1nc(C2CCCN(C(=O)CCc3cccnc3)C2)cc(=O)[nH]1 | 1240009 | [C][C][=N][C][Branch2][Ring1][=Branch2][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][S][=C][C][=Branch1][C][=O][NH1][Ring2][Ring1][#Branch1] | Cc1nc6cc(=O)[nH]1.C16CCCN4C1.c15cccnc1.C4(=O)CC5 |
CCC(NC(=O)c1cc(OC)c(OC)cc1OC)c1ccc(C)cc1 | 270266 | [C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][O][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c17cc3c4cc15.c18ccc(C)cc1.CCC68.C27=O.N26.O3C.O4C.O5C |
O=C(Cc1ccc2c(c1)CCC2)N1CCc2ccccc2C1 | 1826544 | [O][=C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | N13CCc2ccccc2C1.c14ccc2c(c1)CCC2.O=C3C4 |
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