SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(=O)N1CCn2c(nnc2C2CCCN2C(C)=O)C1 | 1873286 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch2][Ring1][C][=N][N][=C][Ring1][Branch1][C][C][C][C][N][Ring1][Branch1][C][Branch1][C][C][=O][C][Ring1][P] | N13CCn2c5nnc2C1.C15CCCN14.CC3=O.C4(C)=O |
COc1cc(S(=O)(=O)n2ccc(C)n2)ccc1F | 60152 | [C][O][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][#C][F] | c13cc(S(=O)(=O)n2ccc(C)n2)ccc1F.CO3 |
O=C(c1cnc(C2CCCO2)s1)N1CCOc2ccncc21 | 1356083 | [O][=C][Branch1][P][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2][N][C][C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N13CCOc2ccncc21.c14cnc5s1.C15CCCO1.O=C34 |
Cc1ccc(C(=O)NCC(=O)NCc2cscn2)cc1C | 1634364 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][S][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][C] | Cc1ccc7cc1C.c18cscn1.C5C4=O.C37=O.N35.N46.C68 |
O=C(NCc1cc(C2CC2)[nH]n1)C1OCOc2ccccc21 | 304110 | [O][=C][Branch1][P][N][C][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | O=C3C1OCOc2ccccc21.c15cc6[nH]n1.C16CC1.N34.C45 |
O=C(c1cccnc1)N1CCN2CC(OCC3CC3)CC2C1 | 1509545 | [O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][C][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][C][Ring1][#Branch2][C][Ring1][=C] | N14CCN2CC6CC2C1.c17cccnc1.O=C47.C18CC1.O56.C58 |
CC(Sc1nncn1C)C(=O)Nc1ccc(Cl)cc1 | 58082 | [C][C][Branch1][#Branch2][S][C][=N][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14ccc(Cl)cc1.c15nncn1C.CC3C2=O.S35.N24 |
O=S(=O)(NCc1ccccn1)c1cccc2nonc12 | 260022 | [O][=S][=Branch1][C][=O][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=N][O][N][=C][Ring1][=Branch2][Ring1][Branch1] | O=S4(=O)c1cccc2nonc12.c15ccccn1.N34.C35 |
O=C(Nc1cc(-c2ccco2)no1)c1sccc1Br | 998511 | [O][=C][Branch2][Ring1][C][N][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][O][Ring1][#Branch2][C][S][C][=C][C][=Ring1][Branch1][Br] | c14cc6no1.c15sccc1Br.c16ccco1.O=C35.N34 |
Cc1ccc(Cn2cnc3oc(C)c(C)c3c2=O)cc1 | 462618 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=N][C][O][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][Ring1] | n14cnc2oc(C)c(C)c2c1=O.Cc1ccc5cc1.C45 |
COc1ccc(NC(=O)CCc2ccsc2)cn1 | 233139 | [C][O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][=C][S][C][=Ring1][Branch1][C][=N][Ring1][S] | c14ccc5cn1.C3(=O)CC6.c16ccsc1.CO4.N35 |
CC(C)(C)C(=O)NCCCC(=O)NC1CCc2c(F)cccc21 | 770033 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2] | N4C1CCc2c(F)cccc21.CC(C)(C)C3=O.C5CCC4=O.N35 |
O=C(Cc1n[nH]c2ccccc12)N1CCCC(n2cccn2)C1 | 1862719 | [O][=C][Branch1][#C][C][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][O] | c14n[nH]c2ccccc12.N13CCCC5C1.n15cccn1.O=C3C4 |
COc1ccc(OC)c(C(=O)CCC(=O)N2CCNCC2)c1 | 559130 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c14ccc5c6c1.C6(=O)CCC3=O.N13CCNCC1.CO4.O5C |
Cc1ccccc1CC(=O)Nc1ccc(N2CCCC2=O)cc1 | 158828 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N] | Cc1ccccc15.c14ccc6cc1.N16CCCC1=O.C5C3=O.N34 |
Cc1cnc(NC(=O)c2ccoc2)c(Br)c1 | 1749238 | [C][C][=C][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][Branch1][C][Br][=C][Ring1][#C] | Cc1cnc4c(Br)c1.c15ccoc1.C35=O.N34 |
COC(=O)CNC(=O)c1nnc2ccc(N3CCOCC3)cc2n1 | 781653 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=N][N][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][Ring1][N][=N][Ring1][S] | c18nnc2ccc7cc2n1.N17CCOCC1.C4(=O)C6.C58=O.CO4.N56 |
CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(C)=O)cc1 | 105511 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][=Branch1] | c1%10oc2ccccc2c19.c17ccc8cc1.C4%10=O.C5(C)=O.CC6.O67.N48.N59 |
CC(OC(=O)C(c1ccccc1)c1ccccc1)C(=O)NC1CC1 | 156750 | [C][C][Branch2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | c16ccccc1.c17ccccc1.CC4C3=O.C2(=O)C67.C15CC1.O24.N35 |
COc1ccc(CCNC(=O)NCc2csc(C(C)C)n2)cc1 | 1196396 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][N][C][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1] | c15ccc%10cc1.c18csc9n1.C%10C6.C34=O.C9(C)C.CO5.N36.N47.C78 |
CCN(C)C(=O)c1cccc(OCC(=O)N2C(C)CCCC2C)c1 | 1893715 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | N14C(C)CCCC1C.c18cccc6c1.C5C4=O.N37C.C38=O.CC7.O56 |
CC(C)=CC1C(C(=O)N2CCC(C(N)=O)c3ccccc32)C1(C)C | 1907842 | [C][C][Branch1][C][C][=C][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][Ring2][Ring1][C][Branch1][C][C][C] | N14CCC(C(N)=O)c2ccccc21.C=6C1C5C1(C)C.CC=6C.C45=O |
O=C(NCCO)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 | 1577176 | [O][=C][Branch1][Branch1][N][C][C][O][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15cn6nc17.c17ccc(Cl)cc1.c16ccccc1.O=C35.C4CO.N34 |
COc1ccccc1OCC(=O)NCc1ccco1 | 7117 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | c14ccccc15.c17ccco1.C3C2=O.CO4.O35.N26.C67 |
COc1ccc(Nc2nccc3c2ncn3C)cc1 | 251088 | [C][O][C][=C][C][=C][Branch1][S][N][C][=N][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][C][=C][Ring1][P] | c15nccc2c1ncn2C.c14ccc6cc1.CO4.N56 |
O=C(CCCc1nc2ccccc2o1)Nc1ccccc1 | 420263 | [O][=C][Branch1][P][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15nc2ccccc2o1.O=C3CCC5.c14ccccc1.N34 |
C=CCn1cnc2c(cnn2-c2ccc(C)cc2C)c1=O | 91504 | [C][=C][C][N][C][=N][C][=C][Branch2][Ring1][C][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][P][=O] | n13cnc2c(cnn24)c1=O.c14ccc(C)cc1C.C=CC3 |
C=CCOc1ccc(CN(C)C(=O)c2cc(C#N)cn2C)cc1 | 1931642 | [C][=C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][N][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Ring1] | c17cc(C#N)cn1C.c15ccc8cc1.C=CC4.N36C.C37=O.O45.C68 |
COCC(=O)N1CCN(Cc2c(Cl)cccc2Cl)CC1 | 1831131 | [C][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][#C] | c16c(Cl)cccc1Cl.N13CCN5CC1.C4C3=O.CO4.C56 |
Cc1n[nH]c2ncc(NC(=O)c3ccc(F)cc3OC(F)F)cc12 | 1385929 | [C][C][=N][NH1][C][=N][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2] | Cc1n[nH]c2ncc6cc12.c17ccc(F)cc15.O5C(F)F.C47=O.N46 |
CCc1ocnc1C(=O)N1CCC(O)(C2CCOCC2)C(C)C1 | 1918555 | [C][C][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][C][C][Ring1][=C] | N13CCC(O)(C2CCOCC2)C(C)C1.c15ocnc14.C34=O.CC5 |
Cc1cc(N2CCCC2c2nccnc2Nc2ccccn2)ncn1 | 1026801 | [C][C][=C][C][Branch2][Ring1][=Branch2][N][C][C][C][C][Ring1][Branch1][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][=N][Ring2][Ring1][Branch2] | Cc1cc3ncn1.c16nccnc14.N13CCCC16.c15ccccn1.N45 |
CC1(c2ccccc2)CCCN(C(=O)c2cnn3ccccc23)C1 | 1405831 | [C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=N][N][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][#Branch1] | c15cnn2ccccc12.CC16CCCN4C1.c16ccccc1.C45=O |
Cc1ccc(C)c(SCC(=O)N2CCNC(=O)C2)c1 | 623802 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring2][Ring1][C] | Cc1ccc(C)c5c1.N13CCNC(=O)C1.C4C3=O.S45 |
COc1ccc(NC(=O)NCc2ccncc2)c(Cl)c1 | 845713 | [C][O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][C] | c15ccc7c(Cl)c1.c18ccncc1.C34=O.CO5.N37.N46.C68 |
CC(C)N(CC(N)=O)C(=O)Cc1ccc(-n2cccn2)cc1 | 1173217 | [C][C][Branch1][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O] | c16ccc7cc1.n17cccn1.C5C(N)=O.C3(=O)C6.CC4C.N345 |
COC(=O)C1CC(=O)N(C)c2sc(C)c(C)c2C1=O | 52923 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][Ring1][=C][=O] | C14CC(=O)N(C)c2sc(C)c(C)c2C1=O.C34=O.CO3 |
CN(C)C(=O)c1cccc(Nc2ccc(C#N)cc2)c1 | 1323380 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][Ring1][#C] | c15ccc(C#N)cc1.c16cccc4c1.CN3C.C36=O.N45 |
O=C(CC1NC(=O)c2ccccc21)Nc1ccncc1 | 1227655 | [O][=C][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | O=C3CC1NC(=O)c2ccccc21.c14ccncc1.N34 |
O=C(Nc1ccc2c(c1)OCO2)c1ccc2c(c1)OCCO2 | 72976 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c15ccc2c(c1)OCCO2.c14ccc2c(c1)OCO2.O=C35.N34 |
Cc1cc(C)nc(NC(=O)NC(C)(C)c2nc(C)cs2)c1 | 1550626 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | Cc1cc6nc(C)c1.c17nc(C)cs1.C57(C)C.C34=O.N36.N45 |
Clc1ccc(C2CN(CCCn3ccnc3)CCO2)cc1Cl | 980020 | [Cl][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][N][Branch1][O][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][C][O][Ring1][=C][C][=C][Ring2][Ring1][Ring2][Cl] | Clc1ccc6cc1Cl.C16CN4CCO1.n15ccnc1.C4CC5 |
COCSc1nnc(-c2cccnc2)n1Cc1ccccc1 | 444616 | [C][O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15nnc6n13.c16cccnc1.c14ccccc1.COCS5.C34 |
CCCN1CC(Nc2cc(-c3ccccc3)nc3ccnn23)CC1=O | 1005503 | [C][C][C][N][C][C][Branch2][Ring1][=Branch2][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=N][N][Ring1][#C][Ring1][Branch1][C][C][Ring2][Ring1][Branch1][=O] | c14cc7nc2ccnn12.N16CC5CC1=O.c17ccccc1.CCC6.N45 |
CC(=O)N1CCN(CCC(=O)c2ccc(F)c(N)c2)CC1 | 790522 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][N][=C][Ring1][Branch2][C][C][Ring2][Ring1][C] | c15ccc(F)c(N)c1.N13CCN4CC1.C4CC5=O.CC3=O |
CCCS(=O)(=O)NC(C)C(=O)NCc1ccccc1 | 666776 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CCCS5(=O)=O.c16ccccc1.C3(C)C2=O.N35.N24.C46 |
Cc1nc(C)c(-c2csc(Nc3cccc(O)c3)n2)s1 | 1770028 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][C][=C][S][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=N][Ring1][=N][S][Ring2][Ring1][Ring1] | Cc1nc(C)c6s1.c15cccc(O)c1.c16csc4n1.N45 |
CCOC(=O)CSc1nnc(Cn2cnc3ccccc32)n1C | 1763657 | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][#C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][Ring1][#C][C] | n17cnc2ccccc21.c19nnc8n1C.C4(=O)C6.CC5.O45.S69.C78 |
COC(=O)Cn1cc(NC(=O)c2ccc(C)c(C)c2)cn1 | 1640164 | [C][O][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][=N][Ring1][S] | c16ccc(C)c(C)c1.n17cc5cn1.C3(=O)C7.C46=O.CO3.N45 |
CCc1noc(CC)c1CNC(=O)c1cc(OC)ccc1OC | 1302572 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C] | c16cc3ccc14.c17noc8c19.C26=O.CC7.C8C.C59.N25.O3C.O4C |
CCc1nnsc1C(=O)NCc1ccc(-n2nc(C)cc2C)nc1 | 1829033 | [C][C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][=C][Ring1][=N] | c17ccc8nc1.n18nc(C)cc1C.c16nnsc15.C35=O.CC6.N34.C47 |
CCS(=O)(=O)c1ccccc1C(=O)N1CCCCC1C | 466524 | [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][Ring1][=Branch1][C] | CCS(=O)(=O)c1ccccc13.N12CCCCC1C.C23=O |
CCc1ccc(-c2[nH]ncc2C(=O)NCc2ccccc2)cc1 | 979751 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][NH1][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c16ccc8cc1.c18[nH]ncc15.c17ccccc1.C35=O.CC6.N34.C47 |
CCc1noc(CNc2ccc(C)cc2C(=O)OC)n1 | 1222478 | [C][C][C][=N][O][C][Branch2][Ring1][Ring2][C][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=N][Ring2][Ring1][C] | c15ccc(C)cc16.c17noc8n1.C36=O.CC7.C48.N45.O3C |
CCSc1c(C)cnc2c1c(=O)n(C)c(=O)n2C | 203672 | [C][C][S][C][=C][Branch1][C][C][C][=N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | c14c(C)cnc2c1c(=O)n(C)c(=O)n2C.CC3.S34 |
Cc1ncc(CNC(=O)N(C)Cc2ccc(C#N)cc2)s1 | 1580765 | [C][C][=N][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][S][Ring2][Ring1][Ring2] | c18ccc(C#N)cc1.Cc1ncc7s1.C34=O.N46C.C57.N35.C68 |
CCc1ccc(C(C)NC(=O)C(C)N2CCOC(C)(C)C2)cc1 | 1558327 | [C][C][C][=C][C][=C][Branch2][Ring1][N][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1] | N15CCOC(C)(C)C1.c16ccc7cc1.C3(=O)C5C.C47C.CC6.N34 |
O=C(C1CCC1)N1CCC(S(=O)(=O)c2ccccc2)C1 | 1926282 | [O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][C][C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C] | N13CCC(S(=O)(=O)c2ccccc2)C1.C14CCC1.O=C34 |
COc1ccc(C)cc1S(=O)(=O)NC1CCCc2c1cnn2C | 1012463 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C] | c13ccc(C)cc1S4(=O)=O.N4C1CCCc2c1cnn2C.CO3 |
O=C(C1CCCO1)N1CCNC(c2ccccc2)C1 | 847932 | [O][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][N][C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | N13CCNC5C1.c15ccccc1.C14CCCO1.O=C34 |
Cc1cc(C)n(CC(C)C(=O)Nc2nccs2)n1 | 429607 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][N][=Ring1][P] | Cc1cc(C)n5n1.C5C(C)C3=O.c14nccs1.N34 |
C#CCCN1CCN(C(=O)c2ccc(OC)c(OC)c2)CC1 | 857647 | [C][#C][C][C][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][C] | c17ccc4c5c1.N16CCN3CC1.C#CCC6.C37=O.O4C.O5C |
CCc1cn[nH]c1C1CCCN(C(=O)Cc2c[nH]c(=O)n(C)c2=O)C1 | 912772 | [C][C][C][C][=N][NH1][C][=Ring1][Branch1][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][NH1][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][=O][C][Ring2][Ring1][C] | c15c[nH]c(=O)n(C)c1=O.C16CCCN3C1.c14cn[nH]c16.C3(=O)C5.CC4 |
O=C(c1ccc(F)cc1)c1ncc2c(=O)[nH]ccn12 | 1096961 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][C][=C][C][=Branch1][C][=O][NH1][C][=C][N][Ring1][#Branch2][Ring1][#Branch1] | c13ncc2c(=O)[nH]ccn12.c14ccc(F)cc1.O=C34 |
CCn1cc(C(=O)Nc2ccc(Sc3nncn3C)cc2)cn1 | 1074034 | [C][C][N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][S][C][=N][N][=C][N][Ring1][Branch1][C][C][=C][Ring1][=N][C][=N][Ring2][Ring1][Branch1] | c15ccc9cc1.n17cc6cn1.c18nncn1C.C46=O.CC7.N45.S89 |
C=CCNC(=O)C1CCCN1C(=O)c1ccc(Br)cc1 | 803967 | [C][=C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c16ccc(Br)cc1.C15CCCN13.C=CC4.C25=O.C36=O.N24 |
Cc1n[nH]c(C)c1CCC(=O)NC(C)Cn1c(=O)oc2ccccc21 | 1023791 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | n15c(=O)oc2ccccc21.Cc1n[nH]c(C)c16.C6CC3=O.C4(C)C5.N34 |
CCOc1ccccc1OCC(=O)Nc1cccc2cccnc12 | 1788031 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1] | c18cccc2cccnc12.c16ccccc17.C5C3=O.CC4.O46.O57.N38 |
CC(CNC(=O)c1ccc2c(c1)nnn2C)Oc1ccccc1 | 966019 | [C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccc2c(c1)nnn2C.c15ccccc1.CC4C6.C37=O.N36.O45 |
NC(=O)CNC(=O)c1ccc(F)cc1-c1ccc(Cl)c(Cl)c1 | 1273235 | [N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c14ccc(F)cc15.c15ccc(Cl)c(Cl)c1.NC(=O)C3.C24=O.N23 |
O=C1CCN(C(=O)C2CC(=O)N(CC(F)(F)F)C2)CCN1 | 823094 | [O][=C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O][C][C][N][Ring2][Ring1][Ring2] | O=C1CCN3CCN1.C14CC(=O)N5C1.C5C(F)(F)F.C34=O |
O=C(CSc1cc(N2CCCC2)ncn1)c1ccc(F)cc1 | 511499 | [O][=C][Branch2][Ring1][Ring2][C][S][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=N][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16cc4ncn1.c15ccc(F)cc1.N14CCCC1.O=C5C3.S36 |
Cc1ccc2[nH]nc(C(=O)NCCCOCC3CC3)c2c1 | 1558434 | [C][C][=C][C][=C][NH1][N][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][O][C][C][C][C][Ring1][Ring1][C][Ring1][S][=C][Ring2][Ring1][Ring2] | Cc1ccc2[nH]nc8c2c1.C7CC5.C48=O.C19CC1.N47.O56.C69 |
CCCC(=O)N1CCCC1C(=O)OCc1ccc(F)cc1 | 1713330 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccc(F)cc1.N13CCCC15.CCCC3=O.C25=O.O24.C46 |
CN(C)C(=O)CNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 | 1604121 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O] | S4(=O)(=O)c1ccc(Cl)c5c1.C2(=O)C3.C5(F)(F)F.CN2C.N34 |
Cc1ccc2c(c1)-c1c(cnn1CC(=O)NC1CCCCC1C)CO2 | 1776384 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][Branch1][C][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][O][Ring2][Ring1][Branch1] | Cc1ccc2c(c1)-c1c(cnn15)CO2.C14CCCCC1C.C5C3=O.N34 |
O=C(Cc1cccs1)NCC(O)c1ccsc1 | 775606 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][Branch1][C][O][C][C][=C][S][C][=Ring1][Branch1] | c14cccs1.c15ccsc1.O=C2C4.C3C5O.N23 |
CCCN1C(=O)C(c2nc3ccccc3[nH]2)C(O)c2ccccc21 | 513954 | [C][C][C][N][C][=Branch1][C][=O][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | CCCN1C(=O)C4C(O)c2ccccc21.c14nc2ccccc2[nH]1 |
O=C(N1CCCC1)N1CCn2cc(Cn3cncn3)nc2C1 | 1511657 | [O][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][C][C][N][C][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][O][C][Ring1][#C] | N15CCn2cc7nc2C1.N14CCCC1.n16cncn1.O=C45.C67 |
CCOc1c(Cl)cccc1NC(=O)N(C)CCc1ccccn1 | 748158 | [C][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15c7cccc1Cl.c18ccccn1.C23=O.N36C.C6C8.CC4.O45.N27 |
CCOc1ccc(C(=O)N(C(C)C)C2CCOCC2)cc1OC | 1185057 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][O][C] | c15ccc9cc16.C18CCOCC1.C39=O.N378.C7(C)C.CC4.O45.O6C |
Cc1ccc(N2CC(C(=O)Nc3ccccn3)CC2=O)cc1 | 4582 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C][=O][C][=C][Ring2][Ring1][Branch1] | Cc1ccc7cc1.N17CC6CC1=O.c15ccccn1.C46=O.N45 |
Cc1noc(C)c1COc1ccccc1C(=O)NCC1CCC1 | 387068 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Ring2] | Cc1noc(C)c18.c14ccccc16.C17CCC1.C26=O.C38.O34.N25.C57 |
CC(Cc1c(Cl)cccc1Cl)NC(=O)C(C)NC(N)=O | 1358220 | [C][C][Branch1][=C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][C][N][=O] | c16c(Cl)cccc1Cl.C2(=O)C5C.CC4C6.C3(N)=O.N24.N35 |
COc1cccc2c1CCNC2C1CC(=O)N(C(C)C)C1 | 1528287 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2] | c13cccc2c1CCNC2C1CC(=O)N4C1.C4(C)C.CO3 |
CCC(=O)N1CCCC(OCc2ccc(F)cc2)C1 | 1637284 | [C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][#C] | N13CCCC5C1.c16ccc(F)cc1.CCC3=O.O45.C46 |
COc1nc(NCc2cccnc2)nc(N2CCC(C)CC2)n1 | 1035 | [C][O][C][=N][C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][Branch1][N][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][Branch1] | c13nc5nc6n1.N16CCC(C)CC1.c17cccnc1.CO3.N45.C47 |
C=CCNS(=O)(=O)c1cc(C(=O)CC)ccc1C | 425454 | [C][=C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Ring1][#Branch2][C] | S3(=O)(=O)c1cc4ccc1C.C4(=O)CC.C=CC2.N23 |
CCCC(C)(NC(=O)c1ccc(C(=O)N(C)C)cc1)C(=O)OC | 1709738 | [C][C][C][C][Branch1][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][C][=Branch1][C][=O][O][C] | CCCC5(C)C2=O.c16ccc7cc1.C36=O.C47=O.N4(C)C.N35.O2C |
Cn1cnc(CNC(=O)c2cc(-c3ccccc3)cc(Cl)c2O)n1 | 1917902 | [C][N][C][=N][C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][C][Cl][=C][Ring1][=N][O][=N][Ring2][Ring1][#Branch1] | c16cc8cc(Cl)c1O.Cn1cnc7n1.c18ccccc1.C46=O.C57.N45 |
COC(=O)c1cccc(CCNC(=O)c2nc3ccccc3s2)c1 | 1920066 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][Ring2][Ring1][Ring2] | c17nc2ccccc2s1.c18cccc9c1.C48=O.C9C6.C57=O.CO4.N56 |
Cc1noc(C2CCCN(C(=O)CN3CCc4ccccc43)C2)n1 | 1694060 | [C][C][=N][O][C][Branch2][Ring1][#C][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch1] | N16CCc2ccccc21.C17CCCN5C1.Cc1noc7n1.C5(=O)C6 |
Nc1ncn(CC(=O)Nc2ccc(C(F)(F)F)cc2)n1 | 1640302 | [N][C][N][=C][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][=Ring2][Ring1][Ring1] | c14ccc6cc1.Nc1ncn5n1.C5C3=O.C6(F)(F)F.N34 |
CC(=O)c1ccc(-c2cncc(C(=O)NCc3ccco3)c2)cc1 | 525841 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][N][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c16ccc9cc1.c19cncc7c1.c18ccco1.CC6=O.C47=O.N45.C58 |
CCNc1cc(NCCNC(=O)c2ccc(F)cc2F)nc(C)n1 | 480847 | [C][C][N][C][=C][C][Branch2][Ring1][Branch1][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=N][C][Branch1][C][C][=N][Ring2][Ring1][Branch1] | c17cc8nc(C)n1.c19ccc(F)cc1F.C5C6.C39=O.CC4.N47.N58.N36 |
CCc1nnc(SCCC(=O)Nc2ccccc2)n1N | 337816 | [C][C][C][=N][N][=C][Branch1][P][S][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][P][N] | c16nnc7n1N.c15ccccc1.C4CC3=O.CC6.S47.N35 |
O=C(CNC(=O)c1cnccn1)NCCc1cc2cc(F)ccc2[nH]1 | 1448889 | [O][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] | c18cc2cc(F)ccc2[nH]1.c17cnccn1.O=C3C5.C47=O.C6C8.N45.N36 |
CC(NC(=O)c1cc2c([nH]c1=O)CCCC2)C(=O)N1CCOCC1 | 1687054 | [C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][NH1][C][Ring1][=Branch1][=O][C][C][C][C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c16cc2c([nH]c1=O)CCCC2.N14CCOCC1.CC5C4=O.C36=O.N35 |
COc1ccc(CNC(=O)C2CC(=O)N(C)C2)cc1OC | 617546 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring1][P][O][C] | c14ccc8cc15.C17CC(=O)N(C)C1.C37=O.CO4.C68.N36.O5C |
COc1ccc(CNC(=O)c2c(C)cc(C)[nH]c2=O)cn1 | 1209117 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][NH1][C][Ring1][Branch2][=O][C][=N][Ring2][Ring1][Ring1] | c16c(C)cc(C)[nH]c1=O.c14ccc7cn1.C36=O.CO4.C57.N35 |
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