SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(CSc1nnnn1-c1cccc(F)c1)N1CCCCC1 | 26336 | [O][=C][Branch2][Ring1][Branch1][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][C][C][C][Ring1][=Branch1] | c14cccc(F)c1.c15nnnn14.N12CCCCC1.O=C2C3.S35 |
COC(=O)N1CCC(NC(=O)Nc2ccc3ccccc3c2)CC1 | 1581123 | [C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2] | c18ccc2ccccc2c1.N15CCC9CC1.C45=O.C67=O.CO4.N69.N78 |
C=CCOc1cccc(NC(=O)c2ccnc(-n3ccnc3)c2)c1 | 762623 | [C][=C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][O][=C][Ring2][Ring1][Ring2] | c16cccc7c1.c18ccnc9c1.n19ccnc1.C=CC5.C48=O.O56.N47 |
CCC1CN(C(=O)CCC2CC2)CCC(=O)N1Cc1ccccc1 | 1692646 | [C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][Ring1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C15CN3CCC(=O)N14.c17ccccc1.C3(=O)CC6.C16CC1.CC5.C47 |
COc1ccc(C(C)NC(=O)c2cccnc2N)cc1 | 908974 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][Ring2][Ring1][C] | c14ccc7cc1.c16cccnc1N.C57C.C36=O.CO4.N35 |
Cn1cc(Br)cc1C(=O)Nc1cc(F)ccc1F | 1635623 | [C][N][C][=C][Branch1][C][Br][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c13cc(F)ccc1F.Cn1cc(Br)cc14.C24=O.N23 |
O=C(Nc1ccc(Cl)cn1)C1CC1(Cl)Cl | 1539374 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][C][Ring1][Ring1][Branch1][C][Cl][Cl] | c13ccc(Cl)cn1.C14CC1(Cl)Cl.O=C24.N23 |
COC(=O)c1ccccc1S(=O)(=O)Nc1cc(F)ccc1F | 132718 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c15ccccc1S3(=O)=O.c14cc(F)ccc1F.C25=O.CO2.N34 |
CCc1nn(CC(=O)N2CCN(CC)CC2)c(=O)c2cccn12 | 1797732 | [C][C][C][=N][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring1][C][C][C][C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][N][Ring2][Ring1][Branch1][Ring1][Branch1] | c16nn5c(=O)c2cccn12.N13CCN4CC1.C5C3=O.CC6.C4C |
CSc1cccc(NCc2c[nH]nc2-c2cccs2)c1 | 1815362 | [C][S][C][=C][C][=C][C][Branch1][P][N][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][C] | c16cccc4c1.c15c[nH]nc17.c17cccs1.CS6.N34.C35 |
CCn1cc(C(=O)N2CCCc3cccc(F)c32)cn1 | 1068836 | [C][C][N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Ring1][O][C][=N][Ring2][Ring1][C] | N14CCCc2cccc(F)c21.n16cc5cn1.C45=O.CC6 |
Cc1csc(C2CN(Cc3ccc(C)s3)CCO2)n1 | 1436578 | [C][C][=C][S][C][Branch2][Ring1][=Branch1][C][C][N][Branch1][N][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][C][O][Ring1][=N][=N][Ring2][Ring1][C] | C16CN4CCO1.Cc1csc6n1.c15ccc(C)s1.C45 |
CNS(=O)(=O)Cc1ccccc1CNc1ncnc2ccccc12 | 422775 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c15ncnc2ccccc12.c16ccccc17.S4(=O)(=O)C6.CN4.C37.N35 |
Cc1ccc(OCCc2nc(C(C)(C)O)cs2)cc1 | 1250512 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][=C][S][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | Cc1ccc4cc1.c15nc6cs1.C6(C)(C)O.C3C5.O34 |
O=C(Nc1c(O)cccc1F)c1csc(-c2ccsc2)n1 | 1348674 | [O][=C][Branch1][=C][N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][F][C][=C][S][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][#Branch2] | c14c(O)cccc1F.c15csc6n1.c16ccsc1.O=C35.N34 |
CN(C(=O)c1ccncc1F)c1ccccc1S(C)(=O)=O | 1286234 | [C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c13ccccc1S(C)(=O)=O.c14ccncc1F.CN23.C24=O |
CCN(C(=O)Cn1cnc2sc(C)cc2c1=O)c1ccccc1 | 309636 | [C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=N][C][S][C][Branch1][C][C][=C][C][=Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | n16cnc2sc(C)cc2c1=O.c15ccccc1.C3(=O)C6.N345.CC4 |
CCOc1nnc(CNC2CCc3nc(C)nn3C2)s1 | 956642 | [C][C][O][C][=N][N][=C][Branch2][Ring1][Ring1][C][N][C][C][C][C][=N][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][Ring1][#Branch2][S][Ring1][P] | C17CCc2nc(C)nn2C1.c15nnc8s1.CC4.O45.C68.N67 |
O=C(Cc1c[nH]c2ccccc12)Nc1cc(-c2ccsc2)no1 | 1085848 | [O][=C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=C][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][O][Ring1][#Branch2] | c15c[nH]c2ccccc12.c14cc6no1.c16ccsc1.O=C3C5.N34 |
CC(Oc1ccccc1)C(=O)N1CCC(c2cc(N)on2)CC1 | 868452 | [C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][O][C][C][=C][Branch1][C][N][O][N][=Ring1][=Branch1][C][C][Ring1][N] | N13CCC6CC1.c15ccccc1.c16cc(N)on1.CC4C3=O.O45 |
Cn1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)c1 | 802155 | [C][N][C][=C][C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][=C][Ring2][Ring1][Ring2] | Cn1ccc(S4(=O)=O)c1.N14CCN5CC1.c15ncccn1 |
COn1ccc2oc(=O)c(NC(=O)c3ccccc3)cc2c1=O | 45153 | [C][O][N][C][=C][C][O][C][=Branch1][C][=O][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Ring1][S][C][Ring2][Ring1][Ring2][=O] | COn1ccc2oc(=O)c5cc2c1=O.c16ccccc1.C46=O.N45 |
NC(=O)c1cc(NC(=O)c2ccncc2)cc(C(N)=O)c1 | 132166 | [N][C][=Branch1][C][=O][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][C] | c15cc4cc7c1.c16ccncc1.NC5=O.C36=O.C7(N)=O.N34 |
CC(C)(CNC(=O)NCc1ccc(F)cc1)N1CCOCC1 | 440136 | [C][C][Branch1][C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c17ccc(F)cc1.N14CCOCC1.CC4(C)C5.C23=O.N25.N36.C67 |
O=C(CCSc1nn2cnnc2o1)Nc1ccccc1 | 821213 | [O][=C][Branch1][S][C][C][S][C][=N][N][C][=N][N][=C][Ring1][Branch1][O][Ring1][Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16nn2cnnc2o1.c15ccccc1.O=C3CC4.S46.N35 |
CC1(CNC(=O)NCC(=O)N2CCCCC2)CCCC1 | 903650 | [C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][Ring2][Ring1][Ring1] | CC18CCCC1.N15CCCCC1.C7C5=O.C34=O.C68.N36.N47 |
CN(Cc1ccc(C2CC(=O)Nc3n[nH]cc32)o1)S(C)(=O)=O | 1856450 | [C][N][Branch2][Ring1][O][C][C][=C][C][=C][Branch1][P][C][C][C][=Branch1][C][=O][N][C][=N][NH1][C][=C][Ring1][Branch1][Ring1][#Branch2][O][Ring1][#C][S][Branch1][C][C][=Branch1][C][=O][=O] | c16ccc(C2CC(=O)Nc3n[nH]cc32)o1.S5(C)(=O)=O.CN45.C46 |
O=C(NCc1ccncc1)Nc1cccc(OCC(F)F)n1 | 1550702 | [O][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O] | c17cccc5n1.c18ccncc1.C4C(F)F.O=C23.N26.C68.N37.O45 |
CCCC(=O)NCc1cccc(CN2CCCC2=O)c1 | 1702366 | [C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][=N] | c16cccc7c1.N15CCCC1=O.CCCC3=O.N34.C46.C57 |
CCS(=O)(=O)N1CCOC2C(Oc3ccccn3)CCC21 | 1489945 | [C][C][S][=Branch1][C][=O][=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] | N16CCOC2C5CCC21.c14ccccn1.CCS6(=O)=O.O45 |
CCc1ccsc1C(=O)N1CCCC(CNC(N)=O)C1 | 664244 | [C][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch2][C][N][C][Branch1][C][N][=O][C][Ring1][O] | N12CCCC6C1.c17ccsc15.C25=O.C3(N)=O.CC7.C46.N34 |
CN(CC(=O)NCC(=O)N1CCCC1)c1ccc2ccccc2c1 | 1717901 | [C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c17ccc2ccccc2c1.N14CCCC1.C5C3=O.C6C4=O.CN57.N36 |
CCOC(=O)CN(C(=O)Nc1ccc(F)cc1)C(C)C | 1640032 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][C] | c18ccc(F)cc1.C2(=O)C6.N367.C34=O.C7(C)C.CC5.O25.N48 |
CCOC(=O)c1sc(NC(=O)c2ccccc2O)nc1C | 123494 | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=N][C][=Ring1][#C][C] | c17sc6nc1C.c18ccccc1O.C37=O.C48=O.CC5.O35.N46 |
CN(Cc1cc(-c2ccncc2)no1)c1nnc(C2CCC2)o1 | 1453825 | [C][N][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][O][Ring1][=Branch2] | c15cc7no1.c17ccncc1.c14nnc6o1.C16CCC1.CN34.C35 |
O=C(Nc1cccc2c1OCCO2)C1CCCN1C(=O)c1ccco1 | 1235392 | [O][=C][Branch1][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | c15cccc2c1OCCO2.C16CCCN14.c17ccco1.O=C36.C47=O.N35 |
CCc1cccc(CC)c1NC(=O)C1CC(=O)N(C2CCCC2)C1 | 1620843 | [C][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][O] | c16cccc7c14.C15CC(=O)N8C1.C18CCCC1.C35=O.CC6.C7C.N34 |
CC(C)CN1CC(C(=O)N2Cc3cnn(CCO)c3C2)CC1=O | 910892 | [C][C][Branch1][C][C][C][N][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][Ring2][C][C][O][C][=Ring1][Branch2][C][Ring1][O][C][C][Ring2][Ring1][C][=O] | N14Cc2cnn6c2C1.N17CC5CC1=O.CC(C)C7.C45=O.C6CO |
CNC(=O)C1CCCN1S(=O)(=O)c1ccc2ccccc2c1 | 159384 | [C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | S4(=O)(=O)c1ccc2ccccc2c1.C15CCCN14.C35=O.CN3 |
Cc1nn(C)c(C)c1C(=O)NC(C)c1cccc2ccccc12 | 247688 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c16cccc2ccccc12.Cc1nn(C)c(C)c15.C35=O.C46C.N34 |
CCCCCN(Cc1ccc(F)cc1)C(=O)c1ccc(=O)n(C)n1 | 825591 | [C][C][C][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][Branch2] | c15ccc(=O)n(C)n1.c16ccc(F)cc1.CCCCC3.N234.C25=O.C46 |
Cc1nc(CCNC(=O)c2c[nH]nc2-c2ccccc2Cl)cs1 | 1903227 | [C][C][=N][C][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][S][Ring2][Ring1][=Branch1] | c17ccccc1Cl.Cc1nc6cs1.c15c[nH]nc17.C6C4.C35=O.N34 |
Cc1cccc(CNC(=O)c2cccc(N)c2)c1C | 1262113 | [C][C][=C][C][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=C][Ring1][P][C] | Cc1cccc6c1C.c15cccc(N)c1.C35=O.C46.N34 |
CCCc1cc(NCC2CCc3nnc(CC)n3C2)n2ncnc2n1 | 941772 | [C][C][C][C][C][=C][Branch2][Ring1][Ring2][N][C][C][C][C][C][=N][N][=C][Branch1][Ring1][C][C][N][Ring1][#Branch1][C][Ring1][O][N][N][=C][N][=C][Ring1][Branch1][N][=Ring2][Ring1][=Branch1] | c16cc5n2ncnc2n1.C18CCc2nnc7n2C1.CCC6.N45.C48.C7C |
Cc1ccc(C)c(NC(=O)C(C)n2nnc(C(N)=O)c2C)c1 | 840304 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][N][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1] | Cc1ccc(C)c4c1.n16nnc5c1C.C3(=O)C6C.C5(N)=O.N34 |
Cc1cccc(OC(=O)c2sccc2-n2cnnn2)c1 | 576788 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][=N][N][=N][Ring1][Branch1][=C][Ring2][Ring1][Ring1] | Cc1cccc4c1.c15sccc16.n16cnnn1.C35=O.O34 |
COCCn1cc(CCC(=O)Nc2ccn(C)n2)c2ccccc21 | 1896138 | [C][O][C][C][N][C][=C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | n16cc7c2ccccc21.c15ccn(C)n1.C7CC3=O.C4C6.CO4.N35 |
O=C(Nc1ccc(OCC2CCOC2)cc1)c1ccc2nccn2c1 | 1079699 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][C][C][C][O][C][Ring1][Branch1][C][=C][Ring1][=N][C][C][=C][C][=N][C][=C][N][Ring1][Branch1][C][=Ring1][=Branch2] | c17ccc2nccn2c1.c16ccc5cc1.C18CCOC1.O=C37.N36.O45.C48 |
CN(Cc1ccc2c(c1)OCCO2)C(=O)c1ccc(Cl)cc1 | 361921 | [C][N][Branch2][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16ccc2c(c1)OCCO2.c15ccc(Cl)cc1.CN34.C35=O.C46 |
CC(NC(=O)c1ccc(S(C)(=O)=O)cc1)c1nnc2ccccn12 | 733071 | [C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c15ccc(S(C)(=O)=O)cc1.c16nnc2ccccn12.CC46.C35=O.N34 |
CC(NC(=O)c1ccco1)C(=O)NC(C)c1ccc2c(c1)OCO2 | 264260 | [C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c18ccc2c(c1)OCO2.CC5C4=O.c17ccco1.C37=O.C68C.N35.N46 |
CC(C)(C)C(=O)N1CCC(C(=O)OCc2ccccc2C#N)CC1 | 150280 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][Ring2][Ring1][C] | c17ccccc1C#N.N14CCC6CC1.CC(C)(C)C4=O.C36=O.O35.C57 |
Cc1ccn(CC(=O)c2cc(C)n(CCC(C)C)c2C)c(=O)c1 | 1195977 | [C][C][C][=C][N][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][=Ring1][O][C][C][=Branch1][C][=O][C][=Ring2][Ring1][=Branch1] | Cc1ccn4c(=O)c1.c13cc(C)n5c1C.C5CC(C)C.C4C3=O |
Cc1ccn2cc(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)nc2c1 | 211450 | [C][C][C][=C][N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][N][=C][Ring2][Ring1][Ring1][C][=Ring2][Ring1][#Branch1] | Cc1ccn2cc8nc2c1.c16ccc7cc1.S5(C)(=O)=O.C48=O.N46.N57 |
CCCN1C(=O)CCc2cc(NC(=O)c3ccsc3)ccc21 | 1088319 | [C][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][=C][C][=C][Ring1][=C][Ring2][Ring1][Ring1] | CCCN1C(=O)CCc2cc5ccc21.c16ccsc1.C46=O.N45 |
CC(C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1F)n1cccn1 | 1079893 | [C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Ring1][N][F][N][C][=C][C][=N][Ring1][Branch1] | c14cc(S3(=O)=O)ccc1F.CC5C2=O.n15cccn1.N3(C)C.N24 |
Cc1ccc(CC(=O)NCC(O)c2ccc(Cl)cc2Cl)cn1 | 995016 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=N][Ring2][Ring1][Branch1] | c16ccc(Cl)cc1Cl.Cc1ccc5cn1.C5C3=O.C4C6O.N34 |
CC(C)Oc1ccc(CCNC(=O)Nc2ccnn2C(C)C)cc1 | 584423 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring2] | c16ccc%10cc1.c18ccnn19.CC5C.C%10C7.C34=O.C9(C)C.O56.N37.N48 |
CCOCC(=O)Nc1nc(-c2c[nH]c(C(=O)OC)c2)cs1 | 1059172 | [C][C][O][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][S][C][=C][NH1][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][=C][S][Ring1][=C] | c17nc9cs1.c19c[nH]c8c1.C6C4=O.C38=O.CC5.O56.N47.O3C |
CCC(C)(C)NS(=O)(=O)c1ccc(S(=O)(=O)NC)cc1 | 591540 | [C][C][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][Ring1][O] | S3(=O)(=O)c1ccc(S4(=O)=O)cc1.CCC2(C)C.N23.N4C |
CNc1snc(C)c1C(=O)Nc1ccc2nc(C)oc2c1 | 1218396 | [C][N][C][S][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][C][C][O][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c15ccc2nc(C)oc2c1.c14snc(C)c16.C36=O.CN4.N35 |
COc1ccc(OC)c(-n2cnnc2CN2CCOCC2)c1 | 918008 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][P][N][C][=N][N][=C][Ring1][Branch1][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c13ccc4c7c1.n17cnnc16.N15CCOCC1.CO3.O4C.C56 |
CCN(CCO)S(=O)(=O)c1ccc(C(F)(F)F)cc1 | 496536 | [C][C][N][Branch1][Ring2][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | S4(=O)(=O)c1ccc5cc1.C5(F)(F)F.N234.C3CO.CC2 |
COCCCCNS(=O)(=O)c1ccnc(N)c1 | 721400 | [C][O][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=N][C][Branch1][C][N][=C][Ring1][#Branch1] | S4(=O)(=O)c1ccnc(N)c1.C2CCC3.CO2.N34 |
COc1cc(-c2cc(OC)c3c(C)oc(C)c3c(=O)c2)ccc1O | 6747 | [C][O][C][=C][C][Branch2][Ring1][N][C][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][C][C][O][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][#C][=C][C][=C][Ring2][Ring1][Branch1][O] | c16cc5c2c(C)oc(C)c2c(=O)c1.c14cc6ccc1O.CO4.O5C |
CC1(NS(=O)(=O)c2ccc(F)cc2)Cc2ccccc2C1 | 1743472 | [C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2] | CC13Cc2ccccc2C1.S4(=O)(=O)c1ccc(F)cc1.N34 |
CC(=O)NCCNC(=O)Cc1cccc(OCC#N)c1 | 1338560 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Branch1][O][C][C][#N][=C][Ring1][#Branch2] | c18cccc5c1.C3(=O)C8.CC2=O.C6C7.C4C#N.N26.N37.O45 |
CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1C | 250676 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][C] | c16c(C)[nH]c5c1C.c14ccc7cc1.C7(F)(F)F.CC6=O.C35=O.N34 |
COc1cccc(CC(=O)NCCc2n[nH]c(-c3ccccc3)n2)c1 | 1636116 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][=N][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][=C][Ring2][Ring1][#Branch1] | c15cccc8c1.c17n[nH]c9n1.c19ccccc1.C8C4=O.C6C7.CO5.N46 |
O=C(CCc1ccccc1O)N1CCN(C(=O)N2CCCCC2)CC1 | 1802589 | [O][=C][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=C] | c16ccccc1O.N13CCN4CC1.N15CCCCC1.O=C3CC6.C45=O |
Cc1ccc(NC(=O)COC(=O)CC2C=CCC2)cc1C | 148326 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][C] | Cc1ccc6cc1C.C17C=CCC1.C4(=O)C5.C3(=O)C7.N46.O35 |
CC(=O)N1CCc2cc(CNC(=O)Nc3cc(F)ccc3F)ccc21 | 864700 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1] | N14CCc2cc9ccc21.c18cc(F)ccc1F.CC4=O.C56=O.C79.N57.N68 |
COc1ccc(CC(=O)N(C)Cc2nc3ccccc3s2)cc1 | 114552 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | c17nc2ccccc2s1.c15ccc8cc1.C8C4=O.N46C.CO5.C67 |
CC(C)(C)c1cnc(Cn2c(S(C)(=O)=O)nc3ccccc32)o1 | 943749 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][N][=C][Branch2][Ring1][=Branch2][C][N][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][O][Ring2][Ring1][Ring1] | n14c(S(C)(=O)=O)nc2ccccc21.c15cnc6o1.CC5(C)C.C46 |
COc1ccc(C2CC(=O)NC3=C2C(=O)OC3(C)C)cc1OC(C)C | 1023928 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch1][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1][O][C][Branch1][C][C][C] | C17CC(=O)NC2=C1C(=O)OC2(C)C.c15ccc7cc16.C4(C)C.CO5.O46 |
CCc1nnc(NC(=O)CCn2c(=O)n(CC)c3ccccc32)s1 | 206360 | [C][C][C][=N][N][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][S][Ring2][Ring1][=Branch1] | n16c(=O)n7c2ccccc21.c18nnc5s1.C4(=O)CC6.CC8.N45.C7C |
C=CCOC(=O)c1nnc2c(-c3ccc(F)cc3)c(C)nn2c1C | 335434 | [C][=C][C][O][C][=Branch1][C][=O][C][N][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][=N][N][Ring1][=N][C][=Ring1][P][C] | c16nnc2c7c(C)nn2c1C.c17ccc(F)cc1.C=CC5.C46=O.O45 |
CCOC(=O)C1CCCN(C(=O)c2cccc(F)c2N)C1 | 1251903 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][Ring1][S] | c17cccc(F)c1N.C16CCCN4C1.C36=O.C47=O.CC5.O35 |
Cc1cccc(C2(C(=O)Nc3cnn(CC(N)=O)c3)CCCC2)c1 | 931297 | [C][C][=C][C][=C][C][Branch2][Ring1][#C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Ring1][=Branch2][C][C][C][C][Ring1][P][=C][Ring2][Ring1][#Branch1] | Cc1cccc8c1.C168CCCC1.c15cnn7c1.C7C(N)=O.C46=O.N45 |
Cc1noc(C)c1CC(=O)N1CCCc2c(F)cc(F)cc21 | 563562 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][Ring1][N] | N13CCCc2c(F)cc(F)cc21.Cc1noc(C)c14.C4C3=O |
CCN1C(=O)CCc2cc(NC(=O)c3cccc(C)c3)ccc21 | 294571 | [C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][Branch1] | CCN1C(=O)CCc2cc5ccc21.c16cccc(C)c1.C46=O.N45 |
N#Cc1ccccc1NC(=O)Cn1nc2ccccn2c1=O | 327563 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O] | n15nc2ccccn2c1=O.N#Cc1ccccc14.C3(=O)C5.N34 |
CCS(=O)(=O)N1CCc2c(nnn2CC2CC2)C1COC | 1493069 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][Branch1][N][N][=N][N][Ring1][Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][=N][C][O][C] | N14CCc2c(nnn25)C1C3.CCS4(=O)=O.C16CC1.C56.O3C |
NS(=O)(=O)C1CCN(C(=O)NCc2ccc3c(c2)OCO3)C1 | 1922560 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring2][Ring1][C] | NS(=O)(=O)C1CCN4C1.c17ccc2c(c1)OCO2.C45=O.N56.C67 |
CS(=O)(=O)N1CCCC1C(=O)NCC(F)(F)F | 564121 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F] | N14CCCC15.C3C(F)(F)F.CS4(=O)=O.C25=O.N23 |
Cc1cc(Oc2ccccc2)nc(C2CCCN(C(=O)C3CC3)C2)n1 | 1873371 | [C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch2][Ring1][Ring2][C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][O][=N][Ring2][Ring1][Branch2] | Cc1cc5nc8n1.C18CCCN4C1.c16ccccc1.C47=O.C17CC1.O56 |
CNC(=O)CCCC(O)c1ccc2c(c1)OCCO2 | 705801 | [C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c14ccc2c(c1)OCCO2.C3(=O)CCCC4O.CN3 |
CC12CN(C(=O)c3ccc(F)cc3)C3(C#N)CC1CCC23C | 35390 | [C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][Ring1][C][#N][C][C][Ring1][P][C][C][C][Ring2][Ring1][Ring2][Ring1][Branch2][C] | CC12CN4C3(C#N)CC1CCC23C.c15ccc(F)cc1.C45=O |
Cc1noc(C)c1CC(C)C(=O)NC1CC1c1cccc(Cl)c1 | 1708622 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | Cc1noc(C)c14.c15cccc(Cl)c1.C4C(C)C2=O.C13CC15.N23 |
O=C(NCCc1ccccc1)C1CCCN(C(=O)N2CCCC2)C1 | 810637 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Ring1][=N] | C17CCCN4C1.c18ccccc1.N15CCCC1.O=C37.C6C8.C45=O.N36 |
COC(=O)N1CCC(NC(=O)C(C)Sc2ccccc2)CC1 | 784457 | [C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C] | N14CCC7CC1.c18ccccc1.C5(=O)C6C.C34=O.CO3.N57.S68 |
COc1cccc2[nH]c3c(N4CCCC(C)C4)ncnc3c12 | 35016 | [C][O][C][=C][C][=C][C][NH1][C][=C][Branch1][N][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][N][=C][N][=C][Ring1][=N][C][Ring2][Ring1][Ring2][=Ring1][S] | c15cccc2[nH]c3c6ncnc3c12.N16CCCC(C)C1.CO5 |
Cc1nnnn1-c1cccc(NC(=O)NCc2ccccn2)c1 | 610945 | [C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][P] | c18cccc6c1.Cc1nnnn18.c17ccccn1.C34=O.N36.N45.C57 |
Cc1ccc2nc(C)cc(C(=O)N3CCOCC3)c2c1 | 445405 | [C][C][=C][C][=C][N][=C][Branch1][C][C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | Cc1ccc2nc(C)cc5c2c1.N14CCOCC1.C45=O |
C#CCCNC(=O)c1ccc(Oc2ccccc2)cc1 | 968023 | [C][#C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N] | c17ccc4cc1.c15ccccc1.C#CCC6.C37=O.N36.O45 |
CC(C)N=c1ccccn1C(=O)CN1C(=O)COc2ccccc21 | 212585 | [C][C][Branch1][C][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | CC(C)N=c1ccccn1C(=O)CN1C(=O)COc2ccccc21 |
O=C1CN(C(=O)CS(=O)(=O)c2ccc(Cl)cc2)CCN1 | 790577 | [O][=C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][N][Ring2][Ring1][Ring1] | C3(=O)CS(=O)(=O)c1ccc(Cl)cc1.O=C1CN3CCN1 |
COCCOc1ccc(NC(=O)NCC(F)(F)F)cc1 | 624234 | [C][O][C][C][O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#C] | c16ccc8cc1.C7C(F)(F)F.C4C5.C23=O.CO4.O56.N28.N37 |
O=C(c1cc2ccccc2[nH]1)N(CCO)Cc1ccccc1 | 1553274 | [O][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][Branch1][Ring2][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cc2ccccc2[nH]1.c17ccccc1.O=C36.N345.C4CO.C57 |
NC(=O)C1CCN(C(=O)c2ccc3sccc3c2)CC1 | 1460139 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][S][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][Ring1][P] | c16ccc2sccc2c1.C15CCN4CC1.NC5=O.C46=O |
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