SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CNc1ncc(S(=O)(=O)NCC2CCCC2)cn1 | 1664576 | [C][N][C][=N][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][Branch1][C][=N][Ring1][S] | c15ncc(S4(=O)=O)cn1.C16CCCC1.CN5.N34.C36 |
O=C(Nc1ccccn1)N1CCN(c2ccc(O)cc2)CC1 | 649594 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | N14CCN6CC1.c16ccc(O)cc1.c15ccccn1.O=C34.N35 |
Cn1cc(C(=O)OCc2cccnc2)c(C(F)(F)F)n1 | 1537570 | [C][N][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][Ring1] | Cn1cc5c6n1.c17cccnc1.C6(F)(F)F.C35=O.O34.C47 |
N#CCCN(C(=O)CN1CCOc2ccc(F)cc21)c1ccccc1 | 1314328 | [N][#C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | N15CCOc2ccc(F)cc21.c16ccccc1.N#CCC4.C3(=O)C5.N346 |
Cc1ccc(C(C)NC(=O)C2CCCN2C(=O)C2CC2)cc1 | 1876873 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Branch1] | Cc1ccc8cc1.C16CCCN14.C58C.C36=O.C47=O.C17CC1.N35 |
CC(C)CC(C)NC(=O)Nc1ccc2c(c1)COC2 | 1426288 | [C][C][Branch1][C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1] | c16ccc2c(c1)COC2.CC(C)CC5C.C34=O.N35.N46 |
Cc1cnn(CC2CCCCN2C(=O)CCOCC(F)(F)F)c1 | 990077 | [C][C][C][=N][N][Branch2][Ring1][#Branch2][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=Ring2][Ring1][=Branch1] | C17CCCCN13.Cc1cnn6c1.C3(=O)CC4.C5C(F)(F)F.C67.O45 |
CCNC(=O)CCCC(O)c1ccc(OC)c(C)c1 | 705913 | [C][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][C][=C][Ring1][=Branch2] | C2(=O)CCCC5O.c15ccc3c(C)c1.CC4.N24.O3C |
CCn1c(-c2ccccc2)cnc1SC(C)C(N)=O | 150932 | [C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=C][Ring1][O][S][C][Branch1][C][C][C][Branch1][C][N][=O] | n14c6cnc15.c16ccccc1.C3(C)C(N)=O.CC4.S35 |
CCN(Cc1ccoc1)C(=O)c1cc(C)c(C)c(S(N)(=O)=O)c1 | 1897202 | [C][C][N][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][N] | c15cc(C)c(C)c(S(N)(=O)=O)c1.c16ccoc1.N234.C25=O.CC3.C46 |
Cc1nc(-c2ccc(NC(=O)CC3C=CCC3)cc2)cs1 | 1777754 | [C][C][=N][C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][Branch1][C][=C][Ring1][#C][=C][S][Ring2][Ring1][Ring2] | c17ccc5cc1.Cc1nc7cs1.C16C=CCC1.C4(=O)C6.N45 |
CCCS(=O)(=O)c1ccc(NCCOC)cc1 | 462195 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][C][C][O][C][C][=C][Ring1][O] | CCCS(=O)(=O)c1ccc4cc1.C3C2.N34.O2C |
COc1cccc(CNC(=O)CCn2cccn2)c1 | 176729 | [C][O][C][=C][C][=C][C][Branch1][S][C][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][P] | c14cccc7c1.C3(=O)CC6.n16cccn1.CO4.C57.N35 |
NC(=O)COc1ccc(NC(=O)c2cn3cccnc3n2)cc1 | 731014 | [N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c18cn2cccnc2n1.c16ccc7cc1.NC(=O)C5.C48=O.O56.N47 |
Cc1cnc(C(=O)N2C(C)CC3CCCCC32)cn1 | 1208205 | [C][C][=C][N][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch2][C][=N][Ring2][Ring1][C] | N14C(C)CC2CCCCC21.Cc1cnc5cn1.C45=O |
CCc1ccccc1CNC(=O)NCCNC(=O)C(C)C | 1159663 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C] | c18ccccc19.C4(=O)C(C)C.C23=O.C6C7.CC8.C59.N25.N36.N47 |
COC(c1ccccc1)c1nc2ccccc2n1C | 452087 | [C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C] | c14nc2ccccc2n1C.c15ccccc1.C345.CO3 |
CC(=O)Nc1cccc(NC(=O)N(CCO)Cc2ccccc2)c1 | 1229861 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c18cccc9c1.c1%10ccccc1.CC3=O.C45=O.N567.C6CO.N38.N49.C7%10 |
O=C(Cn1cnc2c(sc3ccccc32)c1=O)NC1CCCCC1 | 785612 | [O][=C][Branch2][Ring1][Branch2][C][N][C][=N][C][=C][Branch1][N][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][=N][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | n16cnc2c(sc3ccccc32)c1=O.C15CCCCC1.O=C4C6.N45 |
O=C(NCc1ccccc1F)NCc1ccccc1OC(F)F | 1783029 | [O][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F] | c17ccccc1F.c18ccccc14.O4C(F)F.O=C23.N25.C57.N36.C68 |
CCOC(=O)N1CCN(C(=O)Cn2cc(N)cn2)CC1 | 524269 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][N][C][=N][Ring1][=Branch1][C][C][Ring1][#C] | N14CCN5CC1.n17cc(N)cn1.C5(=O)C7.C34=O.CC6.O36 |
COc1ccc(Cl)cc1S(=O)(=O)N(C)C(C)(C)C#N | 789810 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][#N] | c12ccc(Cl)cc1S4(=O)=O.C3(C)(C)C#N.N34C.CO2 |
CC(NC(=O)c1ncoc1-c1ccc2ccccc2c1)c1ccncc1 | 253829 | [C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1] | c17ccc2ccccc2c1.c15ncoc17.c16ccncc1.CC46.C35=O.N34 |
Cc1c(CCC(=O)Nc2ccn(Cc3ccccc3)n2)cnn1C | 1629168 | [C][C][=C][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][N][C][=N][N][Ring2][Ring1][=Branch1][C] | Cc1c7cnn1C.c15ccn6n1.c18ccccc1.C7CC4=O.N45.C68 |
Cc1ccc(C(=O)N2CCC(c3nc(C4CC4)no3)C2)cn1 | 1759542 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][Ring1][=N][C][=N][Ring2][Ring1][Branch1] | Cc1ccc6cn1.N15CCC7C1.c17nc8no1.C56=O.C18CC1 |
COCc1ccc(C2CCCN2C(=O)C2COc3ccccc32)o1 | 1551309 | [C][O][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][O][Ring2][Ring1][Branch1] | C4(=O)C1COc2ccccc21.c16ccc7o1.C17CCCN14.CO5.C56 |
CCC(=O)Nc1ccc(NC(=O)CNC(C)c2ccccc2)cc1 | 1684478 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c17ccc8cc1.c19ccccc1.CCC3=O.C4(=O)C5.C69C.N37.N48.N56 |
CC(CCc1ccc(O)cc1)NC(=O)Nc1cccnc1 | 378812 | [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][C][=C][N][=C][Ring1][=Branch1] | c16ccc(O)cc1.c15cccnc1.CC4CC6.C23=O.N24.N35 |
Cc1ccc(-c2nc(CC(=O)NCC3CCC3)cs2)o1 | 417174 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Ring2][=C][S][Ring1][=C][O][Ring2][Ring1][Ring1] | Cc1ccc8o1.c18nc6cs1.C6C4=O.C17CCC1.N45.C57 |
CC(NC(=O)NCc1cccnc1)c1cccc(OC(F)F)c1 | 1654879 | [C][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2] | c17cccc4c1.c18cccnc1.O4C(F)F.CC57.C23=O.N25.N36.C68 |
O=c1n(CCc2ccccc2)c2ccccc2c2nnnn12 | 1477228 | [O][=C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][N][Ring2][Ring1][Branch1][Ring1][Branch1] | O=c1n3c2ccccc2c2nnnn12.c14ccccc1.C3C4 |
CCCC(C)C(=O)NC1CCCn2nc(CC)nc21 | 1904518 | [C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][N][N][=C][Branch1][Ring1][C][C][N][=C][Ring1][#Branch1][Ring1][O] | N3C1CCCn2nc4nc21.CCCC(C)C3=O.C4C |
COc1cccc(CNc2nc(N)n(-c3ccccc3)n2)c1 | 64525 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][N][=C][Branch1][C][N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][N][=C][Ring2][Ring1][Ring2] | c14cccc7c1.c16nc(N)n8n1.c18ccccc1.CO4.C57.N56 |
CC(C)c1noc(CCNC(=O)NC2CCOC2c2ccccc2)n1 | 1215345 | [C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][N][C][C][C][O][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | c17noc8n1.C16CCOC19.c19ccccc1.CC7C.C8C5.C34=O.N35.N46 |
CCCc1nnc(N2CCC(c3nc4ccccc4n3C)CC2)o1 | 1922034 | [C][C][C][C][=N][N][=C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][#C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][Ring1][S][O][Ring2][Ring1][Branch1] | c17nc2ccccc2n1C.N15CCC7CC1.c16nnc5o1.CCC6 |
CN(Cc1ccsc1)C(=O)c1cn(C)c2ccccc12 | 371736 | [C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c15cn(C)c2ccccc12.c16ccsc1.CN34.C35=O.C46 |
CCC(NC(=O)NCCC(=O)NC(C)C)c1cccs1 | 675283 | [C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1] | C6CC4=O.c18cccs1.CCC58.C23=O.C7(C)C.N25.N36.N47 |
CC(C)Cn1ncc2c1NC(=O)CC2c1ccccc1-c1ccco1 | 878916 | [C][C][Branch1][C][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1] | n13ncc2c1NC(=O)CC2c1ccccc14.c14ccco1.CC(C)C3 |
CCc1cccc(C)c1NC(=O)CS(=O)(=O)c1ccc(C)cc1 | 1634816 | [C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | C2(=O)CS(=O)(=O)c1ccc(C)cc1.c14cccc(C)c13.CC4.N23 |
COc1cccc(C=Cc2nc3n(n2)C(=O)CS3)c1 | 1705037 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][=Branch1][C][=O][C][S][Ring1][#Branch1][=C][Ring1][P] | C=5c1nc2n(n1)C(=O)CS2.c14cccc(C=5)c1.CO4 |
CCc1c(C)nc(C2CCCN2C(=O)c2cccnc2C)[nH]c1=O | 307636 | [C][C][C][=C][Branch1][C][C][N][=C][Branch2][Ring1][Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][NH1][C][Ring2][Ring1][Branch1][=O] | c15c(C)nc6[nH]c1=O.c14cccnc1C.C16CCCN13.C34=O.CC5 |
Cc1cc(OCC(N)=O)c(C)c(C)c1Br | 329538 | [C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][=N][Br] | Cc1cc3c(C)c(C)c1Br.C2C(N)=O.O23 |
CSc1ccc(C(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)o1 | 1318188 | [C][S][C][=C][C][=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][O][Ring2][Ring1][Ring1] | c14ccc(C)c(S(C)(=O)=O)c1.c16ccc5o1.C35=O.CS6.N34 |
Cc1csc(CNC(=O)c2cc3c(C)nn(C)c3s2)n1 | 404774 | [C][C][=C][S][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][S][Ring1][#Branch2][=N][Ring2][Ring1][Ring1] | c16cc2c(C)nn(C)c2s1.Cc1csc7n1.C46=O.C57.N45 |
O=C(NCc1cc(-c2cccnc2)no1)c1cc2sccc2[nH]1 | 1686061 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][C][S][C][=C][C][=Ring1][Branch1][NH1][Ring1][Branch2] | c15cc2sccc2[nH]1.c16cc7no1.c17cccnc1.O=C35.N34.C46 |
NC(=O)CCNC(=O)NCc1ccc(OC2CCCC2)nc1 | 999435 | [N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][N][=C][Ring1][N] | c19ccc5nc1.NC(=O)CC7.C16CCCC1.C34=O.N37.N48.C89.O56 |
NC(=O)C(NCC(F)(F)F)c1ccc(Br)cc1 | 497046 | [N][C][=Branch1][C][=O][C][Branch1][O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c14ccc(Br)cc1.NC(=O)C24.C3C(F)(F)F.N23 |
CCC(COC)NC(=O)NC(C)c1cccc(N2CCCC2)c1 | 1367041 | [C][C][C][Branch1][Ring2][C][O][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O] | c19cccc8c1.CCC6C5.N18CCCC1.C34=O.C79C.O5C.N36.N47 |
COc1ccc(NC(=O)CC2Cn3nc(C)nc3NC2=O)cc1 | 525201 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][N][N][=C][Branch1][C][C][N][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Branch1] | C17Cn2nc(C)nc2NC1=O.c15ccc6cc1.C4(=O)C7.CO5.N46 |
O=C(c1cc(F)cc(F)c1)N(Cc1ccncc1)Cc1cccnc1 | 1188611 | [O][=C][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c15cc(F)cc(F)c1.c16ccncc1.c17cccnc1.O=C25.N234.C36.C47 |
COC(=O)c1cc(Cl)ccc1NC(=O)CCc1cnn(C)c1C | 1328543 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C] | c15cc(Cl)ccc14.c16cnn(C)c1C.C3(=O)CC6.C25=O.CO2.N34 |
CCc1onc(C)c1NC(=O)C1CCC(C)CC1 | 1326132 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] | c15onc(C)c13.C14CCC(C)CC1.C24=O.CC5.N23 |
Cc1nc(C2CCCN(C(=O)C3CCCCC3)C2)ncc1C(N)=O | 312253 | [C][C][=N][C][Branch2][Ring1][#Branch1][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=C][=N][C][=C][Ring2][Ring1][Ring2][C][Branch1][C][N][=O] | Cc1nc7ncc16.C17CCCN4C1.C15CCCCC1.C45=O.C6(N)=O |
Cc1n[nH]c2ncc(C(=O)Nc3ccc(N4CCCCC4)cn3)cc12 | 1570479 | [C][C][=N][NH1][C][=N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=N][Ring1][N][C][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1] | Cc1n[nH]c2ncc8cc12.c16ccc7cn1.N17CCCCC1.C58=O.N56 |
Cc1ccc(C(C)C(=O)NCC(=O)N(C)Cc2cccnc2)s1 | 1237868 | [C][C][=C][C][=C][Branch2][Ring1][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring2][Ring1][=Branch1] | Cc1ccc7s1.c18cccnc1.C7(C)C3=O.C5C4=O.N46C.N35.C68 |
CCc1ccc(O)c(-c2cc(C(=O)NCc3ccccc3)[nH]n2)c1 | 1805202 | [C][C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Branch2][C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring1][#C][=C][Ring2][Ring1][=Branch1] | c17ccc(O)c9c1.c19cc6[nH]n1.c18ccccc1.C46=O.CC7.N45.C58 |
Cc1noc(C)c1C(=O)N1CCOC2C(Oc3ccccn3)CCC21 | 1489940 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][Ring1][N][Ring1][S] | N14CCOC2C6CCC21.Cc1noc(C)c17.c15ccccn1.C47=O.O56 |
CCOC(=O)N1CCN(C(=O)C(CC)n2cccn2)CC1 | 1423975 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring1][S] | N14CCN5CC1.C5(=O)C7CC.n17cccn1.C34=O.CC6.O36 |
O=c1c2nnn(Cc3ccccc3)c2ncn1Cc1ccccc1 | 9202 | [O][=C][C][N][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][N][=C][N][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=c1c2nnn4c2ncn15.c16ccccc1.c17ccccc1.C46.C57 |
Cc1noc(C2(NC(=O)c3ccc4c(c3)OCO4)CCCCC2)n1 | 873774 | [C][C][=N][O][C][Branch2][Ring1][P][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][C][C][C][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch1] | c17ccc2c(c1)OCO2.C168CCCCC1.Cc1noc8n1.C57=O.N56 |
CN(CC(=O)Nc1cccc(Cl)c1)S(=O)(=O)c1cnn(C)c1 | 767202 | [C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | S4(=O)(=O)c1cnn(C)c1.c15cccc(Cl)c1.C3C2=O.CN34.N25 |
O=C(NCc1csc(-c2cnccn2)n1)c1cn2ccsc2n1 | 1404546 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][S][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][Ring1][O][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2] | c15cn2ccsc2n1.c16csc7n1.c17cnccn1.O=C35.N34.C46 |
Cc1ccc(C)c(C(=O)C(C)Sc2nnc(C)s2)c1 | 489957 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][=C][Ring2][Ring1][C] | Cc1ccc(C)c4c1.c15nnc(C)s1.C4(=O)C3C.S35 |
CCOc1ccccc1NCC(=O)Nc1cccc(C(C)=O)c1 | 275660 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2] | c14ccccc16.c17cccc8c1.C5C2=O.C8(C)=O.CC3.O34.N56.N27 |
O=C(NCc1ccccc1F)c1cccc(OCc2cscn2)c1 | 239167 | [O][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][Branch1][#Branch2][O][C][C][=C][S][C][=N][Ring1][Branch1][=C][Ring1][=N] | c19ccccc1F.c17cccc5c1.c18cscn1.O=C37.N36.C69.O45.C48 |
Cc1noc(C2CN(Cc3cccc(Cl)c3)C2)n1 | 1661968 | [C][C][=N][O][C][Branch2][Ring1][Branch1][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][N][=N][Ring1][P] | c15cccc(Cl)c1.Cc1noc6n1.C16CN4C1.C45 |
O=C(NCCCc1nc(-c2cc3ccccc3o2)no1)c1ccco1 | 1309613 | [O][=C][Branch2][Ring1][O][N][C][C][C][C][=N][C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=N][O][Ring1][=C][C][=C][C][=C][O][Ring1][Branch1] | c18cc2ccccc2o1.c17nc8no1.c16ccco1.C5CC7.O=C46.N45 |
CCC(C)NC(=O)CSc1nncn1-c1ccc(OC)cc1 | 133321 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c16ccc3cc1.c17nncn16.CCC4C.C2(=O)C5.N24.S57.O3C |
O=C(Nc1ccc(O)cc1)C1CC(=O)N(c2ccccc2F)C1 | 1808755 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=N] | c14ccc(O)cc1.C15CC(=O)N6C1.c16ccccc1F.O=C35.N34 |
CCn1c(=O)c2c(ncn2CC)n(-c2ccccc2OC)c1=O | 525938 | [C][C][N][C][=Branch1][C][=O][C][=C][Branch1][Branch2][N][=C][N][Ring1][Branch1][C][C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring2][Ring1][Ring2][=O] | n14c(=O)c2c(ncn25)n6c1=O.c16ccccc13.CC4.C5C.O3C |
CN(C)c1nc(-c2ccccc2)c(CN2CCOC(C)(C)C2)s1 | 1918121 | [C][N][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][S][C][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][S][Ring2][Ring1][Ring2] | N13CCOC(C)(C)C1.c14nc6c5s1.c16ccccc1.CN4C.C35 |
COc1cccc(C(=O)NCc2ccn(C3CCCC3)n2)c1F | 1386883 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][=Ring1][#Branch2][=C][Ring2][Ring1][Ring2][F] | c15cccc7c1F.c18ccn9n1.C19CCCC1.C47=O.CO5.N46.C68 |
Fc1cccc2c1nc(-c1cnc(N3CCOCC3)nc1)n2C1CC1 | 1864984 | [F][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch2][Ring1][Ring1][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][N][Ring1][P][C][C][C][Ring1][Ring1] | Fc1cccc2c1nc6n25.c16cnc4nc1.N14CCOCC1.C15CC1 |
CC(=O)N1CCCC(C(=O)N2CCN(c3nc(C)cs3)CC2)C1 | 643040 | [C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][C][Ring1][N][C][Ring2][Ring1][Ring2] | N14CCCC7C1.N15CCN6CC1.c16nc(C)cs1.CC4=O.C57=O |
CCCC(C)(C)NS(=O)(=O)c1ccc(F)c(S(C)(=O)=O)c1 | 724938 | [C][C][C][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O] | S3(=O)(=O)c1ccc(F)c(S(C)(=O)=O)c1.CCCC2(C)C.N23 |
CC(C)C(=O)OC(C)C(=O)Nc1ccc(Br)cc1F | 1615631 | [C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F] | c15ccc(Br)cc1F.CC(C)C2=O.C4(C)C3=O.O24.N35 |
Cc1ncc(Cl)c(C(=O)NCc2cccc(NC(C)C)c2)n1 | 1311642 | [C][C][=N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][Branch1] | Cc1ncc(Cl)c7n1.c18cccc6c1.C37=O.C5(C)C.N34.C48.N56 |
O=c1[nH]c(NCc2ccccc2C(F)(F)F)nc2c1CCC2 | 782765 | [O][=C][NH1][C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][Ring2][Ring1][C][C][C][C][Ring1][Branch1] | O=c1[nH]c4nc2c1CCC2.c15ccccc16.C6(F)(F)F.N34.C35 |
COCc1c(C(=O)Nc2ccc(OC)cc2OC)oc2ccccc12 | 75415 | [C][O][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][O][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1] | c19c8oc2ccccc12.c17ccc5cc16.C38=O.CO4.C49.N37.O5C.O6C |
Cc1cc(C(=O)OC(C)c2nccs2)c(C)o1 | 1235847 | [C][C][=C][C][Branch1][P][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=N][C][=C][S][Ring1][Branch1][=C][Branch1][C][C][O][Ring1][S] | Cc1cc5c(C)o1.c16nccs1.C35=O.C46C.O34 |
CCOc1ccc(S(=O)(=O)N(C)CCC(F)(F)F)cc1 | 1575964 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][P] | c13ccc(S5(=O)=O)cc1.C4CC(F)(F)F.N45C.CC2.O23 |
Nc1nc(C(=O)N2CCN(CC(F)(F)F)CC2)n[nH]1 | 754505 | [N][C][=N][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O][=N][NH1][Ring2][Ring1][C] | N13CCN4CC1.Nc1nc5n[nH]1.C4C(F)(F)F.C35=O |
COCCn1cc2c(n1)C(NC(=O)COc1ccccc1)CCC2 | 1486435 | [C][O][C][C][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring2][Ring1][C] | n17cc2c(n1)C(N3)CCC2.c16ccccc1.C3(=O)C5.C4C7.CO4.O56 |
CCCCNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C | 243714 | [C][C][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][N][C] | c15cnn6c1C.c16ccc(Cl)cc1.CCCC4.C35=O.N34 |
Cc1noc(CC2CC3CN(C(=O)c4cc(C5CC5)on4)CC3O2)n1 | 1752976 | [C][C][=N][O][C][Branch2][Ring2][Ring2][C][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][N][=Ring1][Branch2][C][C][Ring1][#C][O][Ring2][Ring1][C][=N][Ring2][Ring1][Branch2] | C18CC2CN6CC2O1.Cc1noc9n1.c17cc%10on1.C67=O.C1%10CC1.C89 |
CCCN(CC(=O)N(C)C)C(=O)Cc1ccc(F)c(F)c1 | 1296628 | [C][C][C][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c16ccc(F)c(F)c1.C5C2=O.C3(=O)C6.CCC4.N345.N2(C)C |
CCOc1cc(C#N)ccc1OCC(=O)Nc1ccc(F)c(F)c1 | 131700 | [C][C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c15cc(C#N)ccc16.c17ccc(F)c(F)c1.C4C2=O.CC3.O35.O46.N27 |
CCOC(=O)C1CCCN(C(=O)c2ccccc2SCC)C1 | 64665 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][C][Ring1][P] | C17CCCN4C1.c18ccccc19.C37=O.C48=O.CC5.O35.S69.C6C |
Cn1ncc(Br)c1C(=O)Nc1ccc(Cl)cn1 | 60745 | [C][N][N][=C][C][Branch1][C][Br][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] | Cn1ncc(Br)c14.c13ccc(Cl)cn1.C24=O.N23 |
Cc1ccc(-c2noc(CCNC(=O)c3cc(C4CC4)n[nH]3)n2)cc1 | 1868192 | [C][C][=C][C][=C][Branch2][Ring1][P][C][=N][O][C][Branch2][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][Ring1][Branch2][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] | Cc1ccc%10cc1.c1%10noc8n1.c17cc9n[nH]1.C8C6.C57=O.C19CC1.N56 |
O=C(Cc1cccnc1)NC1c2ccccc2Oc2ccccc21 | 1226048 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C] | N3C1c2ccccc2Oc2ccccc21.c14cccnc1.O=C3C4 |
CCOC(=O)C1=C(C)C(NC(=O)Nc2ccccn2)=NC1C | 1642214 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][Ring1][S][C] | C3(=O)C1=C(C)C(N4)=NC1C.c17ccccn1.C45=O.CC6.O36.N57 |
CC(C)C(NC(=O)Cn1ccnn1)c1ccc(Cl)cc1F | 1749916 | [C][C][Branch1][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=C][N][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F] | c15ccc(Cl)cc1F.CC(C)C35.n14ccnn1.C2(=O)C4.N23 |
Cc1ccc(S(=O)(=O)NC(=O)NC2CCCc3ccccc32)cc1 | 10390 | [C][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1] | N5C1CCCc2ccccc21.Cc1ccc(S6(=O)=O)cc1.C45=O.N46 |
Cc1cc(CN(C)C(=O)c2nnn(-c3cccc(Cl)c3)c2C)no1 | 770379 | [C][C][=C][C][Branch2][Ring1][#C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Ring1][N][C][=N][O][Ring2][Ring1][#Branch1] | c16nnn8c1C.c18cccc(Cl)c1.Cc1cc7no1.N45C.C46=O.C57 |
CCCOC(=O)c1nc2ncc(Br)cn2n1 | 56189 | [C][C][C][O][C][=Branch1][C][=O][C][N][=C][N][=C][C][Branch1][C][Br][=C][N][Ring1][#Branch1][N][=Ring1][#Branch2] | c15nc2ncc(Br)cn2n1.CCC4.C35=O.O34 |
COc1ccc(CCC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 | 276619 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | c15cccc(S(N)(=O)=O)c1.c14ccc6cc1.C6CC3=O.CO4.N35 |
CC(O)CC(C)(C)CNC(=O)CN1CCOc2ccc(Cl)cc21 | 1301904 | [C][C][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][O] | N15CCOc2ccc(Cl)cc21.CC(O)CC(C)(C)C4.C3(=O)C5.N34 |
Cc1cccc(OC(F)F)c1NC(=O)N1CCCC1CO | 1201617 | [C][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O] | Cc1cccc4c15.N13CCCC16.O4C(F)F.C23=O.N25.C6O |
Cc1cc(C)c(NC(=O)c2cc3c(C)nn(C)c3s2)c(C)n1 | 1539187 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][S][Ring1][#Branch2][C][Branch1][C][C][=N][Ring2][Ring1][Branch1] | c16cc2c(C)nn(C)c2s1.Cc1cc(C)c5c(C)n1.C46=O.N45 |
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