SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCCN(C(=O)c1cc(C)nn1C)C1CCc2ccccc2C1 | 1684053 | [C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | C15CCc2ccccc2C1.c16cc(C)nn1C.CCC4.N345.C36=O |
COC(=O)CNC(=O)COc1ccc(C)c(C)c1 | 295734 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2] | c15ccc(C)c(C)c1.C2(=O)C6.C3(=O)C4.CO2.N36.O45 |
COC(=O)Cn1nc(-c2cccc(Cl)c2)c2c1CCNC2 | 1257206 | [C][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring1][N][C][C][N][C][Ring1][=Branch1] | n14nc5c2c1CCNC2.c15cccc(Cl)c1.C3(=O)C4.CO3 |
Cc1cc(C)c(NC(=O)c2csc(-c3cnccn3)n2)c(C)c1 | 590064 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | Cc1cc(C)c5c(C)c1.c16csc7n1.c17cnccn1.C46=O.N45 |
CNC(=O)c1csc(NC(=O)c2ccco2)n1 | 182621 | [C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][=N] | c16csc5n1.c17ccco1.C36=O.C47=O.CN3.N45 |
Cc1cc(NCc2ccc3c(c2)OCO3)n2ncnc2n1 | 39419 | [C][C][C][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][N][=C][N][=C][Ring1][Branch1][N][=Ring2][Ring1][Ring2] | Cc1cc5n2ncnc2n1.c16ccc2c(c1)OCO2.N45.C46 |
Cc1nn(C)c(C)c1CCC(=O)N1CCN(C(=O)c2ccoc2)CC1 | 380464 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][=N] | Cc1nn(C)c(C)c16.N13CCN4CC1.C6CC3=O.c15ccoc1.C45=O |
CCc1ccc(C(O)CNC(=O)c2cccc(C)c2)cc1 | 709032 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | c16ccc7cc1.c15cccc(C)c1.C7(O)C4.C35=O.CC6.N34 |
Cc1onc(-c2ccccc2)c1C(=O)NCCCC(N)=O | 578879 | [C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][N][=O] | Cc1onc6c15.c16ccccc1.C4CCC(N)=O.C35=O.N34 |
COCC(C)NC(=O)c1c(C)nc(C(C)C)nc1SC | 1211185 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Ring1][#Branch2][S][C] | c15c7nc6nc1C.C3C4C.C25=O.C6(C)C.CO3.N24.S7C |
CCC(NC(=O)NCCNS(C)(=O)=O)c1cccc(Cl)c1 | 654072 | [C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c18cccc(Cl)c1.CCC48.S7(C)(=O)=O.C23=O.C5C6.N24.N35.N67 |
CCCC(C)NC(=O)c1cc(C)nc2c1c(C)nn2C | 787316 | [C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][C][Branch1][C][C][=N][N][Ring1][=Branch1][C] | c15cc(C)nc2c1c(C)nn2C.CCCC4C.C35=O.N34 |
CN(C)c1ccc(C(=O)NCc2cscn2)cc1 | 1839241 | [C][N][Branch1][C][C][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][S][C][=N][Ring1][Branch1][C][=C][Ring1][#C] | c15ccc6cc1.c17cscn1.CN5C.C36=O.N34.C47 |
CCC1CN(CC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)CCO1 | 1804815 | [C][C][C][C][N][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][O][C][Branch1][C][C][=C][C][Branch1][C][C][=N][NH1][C][=Branch1][C][=O][C][=Ring1][N][Ring1][Branch2][C][C][O][Ring2][Ring1][=Branch1] | c16oc(C)c2c(C)n[nH]c(=O)c12.C17CN5CCO1.C5C4=O.CC7.N46 |
O=C(CCN1C(=O)CCc2ccccc21)N(CC1CC1)CC1CC1 | 1183171 | [O][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][C][C][Ring1][Ring1] | O=C3CCN1C(=O)CCc2ccccc21.N345.C16CC1.C17CC1.C46.C57 |
CC(=O)Nc1c(Cl)cc2c(c1Cl)Cc1cc(N)ccc1-2 | 51063 | [C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][Cl][C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Ring1][N] | c14c(Cl)cc2c(c1Cl)Cc1cc(N)ccc1-2.CC3=O.N34 |
COc1ccc(-c2noc(C(=O)NC3CC3)n2)cc1OC | 140154 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=N][O][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=N][Ring1][O][C][=C][Ring1][P][O][C] | c15ccc9cc16.c19noc8n1.C48=O.C17CC1.CO5.N47.O6C |
c1cc(NCc2nc(C3CC3)no2)cc(OCC2CCCO2)c1 | 1222042 | [C][=C][C][Branch1][P][N][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][=C][C][Branch1][#Branch2][O][C][C][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][#Branch1] | c1cc5cc7c1.c19nc%10no1.C18CCCO1.C1%10CC1.N67.C69.O45.C48 |
CC(NC(=O)NC1CCCCC1)c1cnn(C)c1 | 395583 | [C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | C15CCCCC1.c16cnn(C)c1.CC46.C23=O.N24.N35 |
CN(CC(=O)N1CCN(Cc2ccsc2)CC1)c1ccccc1 | 1231332 | [C][N][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13CCN5CC1.c16ccccc1.c17ccsc1.C4C3=O.CN46.C57 |
O=C(NCCC1=CCCCC1)c1cc(F)cc2[nH]cnc12 | 647170 | [O][=C][Branch1][N][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][C][NH1][C][=N][C][Ring1][#Branch2][=Ring1][Branch1] | c15cc(F)cc2[nH]cnc12.C4CC1=CCCCC1.O=C35.N34 |
COC(=O)c1nn(-c2ccc(C)cc2)c2c1CCC2 | 1052251 | [C][O][C][=Branch1][C][=O][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring1][N][C][C][C][Ring1][Branch1] | c14nn5c2c1CCC2.c15ccc(C)cc1.C34=O.CO3 |
Cc1ccc2[nH]c(CNC(C)c3csc(C)n3)cc(=O)c2c1 | 1401130 | [C][C][=C][C][=C][NH1][C][Branch1][P][C][N][C][Branch1][C][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][=C][C][=Branch1][C][=O][C][Ring1][P][=C][Ring2][Ring1][Branch1] | Cc1ccc2[nH]c6cc(=O)c2c1.c17csc(C)n1.C57C.C46.N45 |
Cc1cc(C)n2ncc(C(=O)N3CCCC(N4CCNC4=O)C3)c2n1 | 985576 | [C][C][C][=C][Branch1][C][C][N][N][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][C][Ring1][N][=C][Ring2][Ring1][Ring1][N][=Ring2][Ring1][Branch2] | Cc1cc(C)n2ncc6c2n1.N15CCCC7C1.N17CCNC1=O.C56=O |
O=C(Nc1cccc(C(=O)N2CCCC(O)C2)c1)c1ccsc1 | 1556930 | [O][=C][Branch2][Ring1][O][N][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][Ring1][#Branch1][=C][Ring1][#C][C][C][=C][S][C][=Ring1][Branch1] | c15cccc7c1.N14CCCC(O)C1.c16ccsc1.O=C36.C47=O.N35 |
CCc1ccc(-c2nc(C)c(C(=O)NCC(N)=O)s2)cc1 | 968647 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][C][Branch1][C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O][S][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c16ccc7cc1.c17nc(C)c5s1.C4C(N)=O.C35=O.CC6.N34 |
Cc1ccc2c(c1)NCC(=O)N2Cc1ccccc1C | 1710170 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | Cc1ccc2c(c1)NCC(=O)N2C3.c13ccccc1C |
CCC(C)C(C)NC(=O)c1ccc(C)c(NC(C)=O)c1 | 782076 | [C][C][C][Branch1][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][O] | c16ccc(C)c5c1.CCC(C)C4C.C26=O.C3(C)=O.N24.N35 |
O=C(COC(=O)c1ccccc1F)c1ccccc1 | 432221 | [O][=C][Branch1][S][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccccc1F.c14ccccc1.O=C4C3.C25=O.O23 |
COc1cc2c(cc1CNC(=O)c1ccc(F)cc1)OCCCO2 | 1854799 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][C][C][O][Ring2][Ring1][Ring2] | c14cc2c(cc17)OCCCO2.c16ccc(F)cc1.C36=O.CO4.C57.N35 |
CCc1ccccc1OC1CN(C(=O)c2cn(C)nc2C)C1 | 1417049 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][Ring1][=N] | c17ccccc15.c16cn(C)nc1C.C14CN3C1.C36=O.CC7.O45 |
CC(C)(C)N1CC(C(=O)NC2CCN(c3ccccc3)CC2)CC1=O | 1401933 | [C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][C][Ring2][Ring1][Ring2][=O] | N18CC7CC1=O.C16CCN5CC1.c15ccccc1.CC8(C)C.C47=O.N46 |
COc1cccc(C2CC2C(=O)N2CC(C)C(N3CCOCC3)C2)c1 | 1105777 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N][=C][Ring2][Ring1][#Branch1] | c15cccc8c1.N14CC6C(C)C1.N16CCOCC1.C18CC17.C47=O.CO5 |
Cn1nnc2c(N3CC(C(=O)N4CCOCC4)C3)ncnc21 | 1523758 | [C][N][N][=N][C][=C][Branch2][Ring1][Branch1][N][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N][N][=C][N][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | Cn1nnc2c6ncnc21.N15CCOCC1.N16CC7C1.C57=O |
O=C(Nc1cccc(Br)c1)c1ccnc(-n2cnnc2)c1 | 103387 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][C][=N][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=C][Ring1][O] | c14cccc(Br)c1.c15ccnc6c1.n16cnnc1.O=C35.N34 |
Cc1ccc(C(=O)Nn2cnc3ccccc32)s1 | 265190 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][S][Ring1][P] | C4(=O)Nn1cnc2ccccc21.Cc1ccc4s1 |
CC1COCCN1Cc1ccc(OC(F)F)c(F)c1 | 1412085 | [C][C][C][O][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Branch1][C][F][=C][Ring1][O] | c14ccc2c(F)c1.CC1COCCN13.O2C(F)F.C34 |
Cc1cc(C2CC3CCC(C2)N3C(=O)c2ccnc(N)c2)ccc1F | 1453669 | [C][C][=C][C][Branch2][Ring1][=C][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][C][N][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][#Branch1][F] | C16CC2CCC(C1)N24.Cc1cc6ccc1F.c15ccnc(N)c1.C45=O |
Cc1nc(C)c(CC(=O)N=c2[nH]c3ccccc3[nH]2)s1 | 475575 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][S][Ring2][Ring1][Ring1] | C4C(=O)N=c1[nH]c2ccccc2[nH]1.Cc1nc(C)c4s1 |
COc1cc(C#N)ccc1Oc1ccc(NC(=O)C2CCOC2)cc1 | 1857927 | [C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][O][C][Ring1][Branch1][C][=C][Ring1][=C] | c14cc(C#N)ccc15.c16ccc7cc1.C18CCOC1.C38=O.CO4.O56.N37 |
CC(C)c1nc(-n2cccc2)sc1C(=O)NCc1ccccn1 | 876559 | [C][C][Branch1][C][C][C][N][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][S][C][=Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c16nc8sc15.c17ccccn1.n18cccc1.CC6C.C35=O.N34.C47 |
COc1cc(C#N)ccc1OS(=O)(=O)c1ccc(C)s1 | 430921 | [C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1] | O3S(=O)(=O)c1ccc(C)s1.c12cc(C#N)ccc13.CO2 |
CCOc1ccccc1NC(=O)c1nccc2c(N)c(C)ccc12 | 1530798 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Branch1][C][N][C][Branch1][C][C][=C][C][=C][Ring1][N][Ring1][Branch2] | c17nccc2c(N)c(C)ccc12.c15ccccc16.C37=O.CC4.O45.N36 |
COc1cc(C)ccc1NC(=O)NCCC(=O)NC(C)C | 1670540 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C] | c15cc(C)ccc18.C6CC4=O.C23=O.C7(C)C.CO5.N28.N36.N47 |
CNS(=O)(=O)c1cc(-c2nc(-c3ccc(F)cc3)no2)oc1C | 1873880 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring1][N][O][C][=Ring1][P][C] | S4(=O)(=O)c1cc5oc1C.c16ccc(F)cc1.c15nc6no1.CN4 |
Cc1noc(CNc2cccc(OCC(=O)N3CCCC3)c2)n1 | 565354 | [C][C][=N][O][C][Branch2][Ring1][#Branch2][C][N][C][=C][C][=C][C][Branch1][=C][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][#C][=N][Ring2][Ring1][=Branch1] | c18cccc6c1.Cc1noc9n1.N14CCCC1.C5C4=O.C79.N78.O56 |
Cc1nn(C)cc1C(=O)NC(C)c1cnn(C)c1C | 1591535 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C] | Cc1nn(C)cc14.c15cnn(C)c1C.C24=O.C35C.N23 |
Cc1ccc(C(=O)NCc2ccc3c(c2)nnn3C)c(C)c1 | 858287 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | c17ccc2c(c1)nnn2C.Cc1ccc6c(C)c1.C46=O.N45.C57 |
CC(C)c1noc(-c2ccc(NC(=O)c3cccnc3)cc2)n1 | 958367 | [C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#C][=N][Ring2][Ring1][Ring2] | c18ccc5cc1.c17noc8n1.c16cccnc1.CC7C.C46=O.N45 |
CCOC(=O)CCS(=O)(=O)c1ccc(Cl)c(Cl)c1 | 1590485 | [C][C][O][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | C2(=O)CCS(=O)(=O)c1ccc(Cl)c(Cl)c1.CC3.O23 |
Cc1ocnc1CNC(=O)Nc1ccccc1Oc1cccc(F)c1 | 1435609 | [C][C][O][C][=N][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c17ccccc14.c15cccc(F)c1.Cc1ocnc18.C23=O.C68.N26.N37.O45 |
COc1cccc(C(=O)c2oc3cc(N)ccc3c2C)c1 | 181836 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c15oc2cc(N)ccc2c1C.c14cccc6c1.C56=O.CO4 |
Cc1ccc2ncc(C(=O)Nc3ccc4oc(C)nc4c3)n2c1 | 1379519 | [C][C][C][=C][C][=N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][O][C][Branch1][C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][Ring2][Ring1][C][C][=Ring2][Ring1][=Branch1] | Cc1ccc2ncc7n2c1.c16ccc2oc(C)nc2c1.C57=O.N56 |
CCn1nc(C)c(CCNC(=O)NCc2ccc(F)cc2)c1C | 195459 | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2][C] | n17nc(C)c8c1C.c19ccc(F)cc1.C8C5.C34=O.CC7.N35.N46.C69 |
CC1(C(=O)NC2CC=CCC2)CCCN(C(=O)c2ccccc2)C1 | 1104303 | [C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][=C][C][C][Ring1][=Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1] | CC16CCCN4C1.C15CC=CCC1.c17ccccc1.C36=O.C47=O.N35 |
CC(=O)NC(C)C(=O)NCCc1cnn(-c2ccccc2)c1 | 817590 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O] | c17cnn8c1.c18ccccc1.C5(C)C4=O.CC3=O.C6C7.N35.N46 |
CC(O)C(=O)N1CCN(Cc2cc(O)ccc2Br)CC1 | 1921672 | [C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Br][C][C][Ring1][#C] | c15cc(O)ccc1Br.N13CCN4CC1.CC(O)C3=O.C45 |
CN(CC1CC1)C(=O)Nc1cccc(OCc2cccnc2)c1 | 633595 | [C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][=C] | c18cccc6c1.c1%10cccnc1.CN37.C19CC1.C34=O.C79.N48.O56.C5%10 |
CC(Oc1ccccc1Br)C(=O)Nc1ccc(O)cc1 | 342072 | [C][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | c14ccccc1Br.c15ccc(O)cc1.CC3C2=O.O34.N25 |
CC(CNC(=O)c1cccc(C(F)(F)F)c1F)c1ccncc1 | 1228968 | [C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][F][C][=C][C][=N][C][=C][Ring1][=Branch1] | c14cccc6c1F.c15ccncc1.CC5C3.C6(F)(F)F.C24=O.N23 |
COc1ccccc1N1CCN(C(=O)C2CCCN2C(N)=O)CC1 | 72498 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][Branch1][C][N][=O][C][C][Ring1][S] | c15ccccc16.N16CCN3CC1.C17CCCN14.C37=O.C4(N)=O.CO5 |
O=C(NCc1ccc(Br)cc1Cl)c1ccco1 | 678858 | [O][=C][Branch1][#C][N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][O][Ring1][Branch1] | c15ccc(Br)cc1Cl.c14ccco1.O=C24.N23.C35 |
CCS(=O)(=O)c1ccc(CC(=O)N2CCNC(=O)C2C)cc1 | 254424 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][C][=C][Ring1][P] | CCS(=O)(=O)c1ccc4cc1.N13CCNC(=O)C1C.C4C3=O |
O=C(CCCc1nc2ccccc2s1)Nc1cccc(O)c1 | 1759844 | [O][=C][Branch1][P][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | c15nc2ccccc2s1.c14cccc(O)c1.O=C3CCC5.N34 |
O=C(COc1cccc(-n2cncn2)c1)N(C1CCCC1)C1CC1 | 1875539 | [O][=C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][=C][Ring1][O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][C][Ring1][Ring1] | c15cccc8c1.n18cncn1.C16CCCC1.O=C3C4.N367.C17CC1.O45 |
O=C(NCCc1ccccc1Cl)c1ncoc1-c1ccco1 | 346318 | [O][=C][Branch1][=N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][N][=C][O][C][=Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1] | c15ccccc1Cl.c14ncoc16.c16ccco1.O=C24.C3C5.N23 |
CCCOC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)cc1 | 819062 | [C][C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C] | c16ccc(S5(=O)=O)cc1.N15CCCCC1.C3(=O)C6.CCC4.O34 |
CCCCCC(=O)Nc1cccc(NS(C)(=O)=O)c1 | 404341 | [C][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O] | CCCCCC2=O.c14cccc5c1.S3(C)(=O)=O.N24.N35 |
Cc1cc(C)n2c(CN3CCC(NS(C)(=O)=O)C3)cnc2n1 | 1444740 | [C][C][C][=C][Branch1][C][C][N][C][Branch2][Ring1][Ring2][C][N][C][C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][=C][N][=C][Ring1][S][N][=Ring2][Ring1][Branch1] | Cc1cc(C)n2c7cnc2n1.N14CCC6C1.S5(C)(=O)=O.C47.N56 |
CCOc1cccc(OCc2nc(C)c(CO)s2)c1 | 708314 | [C][C][O][C][=C][C][=C][C][Branch1][P][O][C][C][=N][C][Branch1][C][C][=C][Branch1][Ring1][C][O][S][Ring1][Branch2][=C][Ring1][S] | c15cccc6c1.c17nc(C)c8s1.CC3.O35.O46.C47.C8O |
CCCS(=O)(=O)NC(C)C(=O)NCC1CC=CCC1 | 677491 | [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.C16CC=CCC1.C3(C)C2=O.N35.N24.C46 |
Cc1ccc(C(=O)CSc2nnc(C)n2CC(N)=O)cc1 | 1194233 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][Ring2] | Cc1ccc4cc1.c16nnc(C)n15.C4(=O)C3.C5C(N)=O.S36 |
CCOC(=O)Cc1csc(NC(=O)c2c(C)noc2C)n1 | 96962 | [C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][P][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=N][Ring1][#C] | c17c(C)noc1C.c18csc6n1.C3(=O)C8.C47=O.CC5.O35.N46 |
CCC(C)NC(=O)CCC(=O)n1ncc2cc(C)ccc21 | 141259 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][N][=C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2] | C3(=O)CCC(=O)n1ncc2cc(C)ccc21.CCC4C.N34 |
Cc1ccc(C)c(C(=O)CN2CC(C)OC(C)C2)c1 | 457187 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][C] | Cc1ccc(C)c4c1.N13CC(C)OC(C)C1.C4(=O)C3 |
O=C(c1cc(-c2ccncc2)on1)N1CCOCC1C1CC1 | 1736779 | [O][=C][Branch2][Ring1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][O][N][=Ring1][O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | N13CCOCC15.c14cc6on1.c16ccncc1.O=C34.C15CC1 |
CCCNC(=O)Nc1cccc(OC(=O)c2cn(C)nc2C)c1 | 1701136 | [C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][P][O][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][Ring1][S] | c18cccc6c1.c19cn(C)nc1C.CCC7.C45=O.C39=O.N47.N58.O36 |
Cc1ccccc1SCC(=O)Nc1ccccc1N1CCCC1=O | 193430 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][=O] | Cc1ccccc16.c14ccccc15.N15CCCC1=O.C3C2=O.S36.N24 |
CCN(CCC(=O)c1ccccc1N)c1ccccc1 | 550333 | [C][C][N][Branch1][S][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccccc1N.c14ccccc1.C3CC5=O.N234.CC2 |
COCCNC(=O)NCCc1coc(-c2ccccc2)n1 | 952427 | [C][O][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] | c18coc9n1.c19ccccc1.C5C6.C34=O.C7C8.CO5.N36.N47 |
Cc1cc(C(=O)N2CCC3C(CCC(=O)N3CC(C)C)C2)nc(N)n1 | 1032566 | [C][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][S][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][Branch1][C][C][C][C][Ring1][#C][=N][C][Branch1][C][N][=N][Ring2][Ring1][Branch2] | N14CCC2C(CCC(=O)N26)C1.Cc1cc5nc(N)n1.C6C(C)C.C45=O |
CCCOc1ccc(C(=O)N2CCCC(O)C2)cc1OCCC | 1046529 | [C][C][C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][Ring1][#Branch1][C][=C][Ring1][#C][O][C][C][C] | c16ccc8cc17.N13CCCC(O)C1.CCC4.C38=O.C5CC.O46.O57 |
CSc1ncc(C(N)=O)c(NC2CCCC2)n1 | 419871 | [C][S][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][=N][Ring1][#C] | c16ncc5c3n1.C14CCCC1.C5(N)=O.CS6.N34 |
CCC(=O)Nc1cc(-c2cc3ccc(OC)cc3n2CC)n[nH]1 | 1088675 | [C][C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][Ring1][O][C][C][=N][NH1][Ring2][Ring1][C] | c18cc2ccc5cc2n17.c16cc8n[nH]1.CCC4=O.N46.O5C.C7C |
CCN(Cc1cccs1)C(=O)c1ccc(C(=O)OC)cc1 | 827530 | [C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2] | c16ccc7cc1.c18cccs1.N345.C36=O.C27=O.CC4.C58.O2C |
Cc1cccc(NC(=O)CN2CCN(C(=O)C3CC3C)CC2)c1C | 248514 | [C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][C][Ring1][N][=C][Ring2][Ring1][=Branch1][C] | Cc1cccc7c1C.N16CCN5CC1.C4(=O)C6.C18CC1C.C58=O.N47 |
Cc1cc(C)c(S(=O)(=O)NCC2(C(N)=O)CCOCC2)c(C)c1 | 442887 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][O][C][C][Ring1][=Branch2][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | Cc1cc(C)c(S4(=O)=O)c(C)c1.C156CCOCC1.C5(N)=O.N34.C36 |
O=C(Nc1cccc(Cl)c1F)c1ccc(N2CCCC2=O)cc1 | 165432 | [O][=C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N] | c14cccc(Cl)c1F.c15ccc6cc1.N16CCCC1=O.O=C35.N34 |
CC(c1ccco1)N(C)C(=O)COc1ccc(Br)cc1 | 990350 | [C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c14ccc(Br)cc1.c16ccco1.C2(=O)C3.CC56.N25C.O34 |
CC(C)(O)CNC(=O)c1cc(-c2ccco2)on1 | 536886 | [C][C][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][N][=Ring1][#Branch2] | c15cc6on1.CC(C)(O)C4.c16ccco1.C35=O.N34 |
COC(=O)c1ccccc1NC(=O)c1cn2ccc(C)cc2n1 | 180261 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][C][=C][C][Branch1][C][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2] | c16cn2ccc(C)cc2n1.c17ccccc15.C37=O.C46=O.CO3.N45 |
CS(=O)(=O)c1ccc(OC(C(N)=O)c2ccccc2)cc1 | 609439 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][O][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | CS(=O)(=O)c1ccc4cc1.c15ccccc1.C35C(N)=O.O34 |
CC(C)NCC(=O)OCc1ccc2c(c1)CC(=O)N2 | 1115659 | [C][C][Branch1][C][C][N][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1] | c17ccc2c(c1)CC(=O)N2.C6C3=O.CC5C.N56.O34.C47 |
Cc1noc2nc(C3CC3)cc(C(=O)NCCc3ccccn3)c12 | 187894 | [C][C][=N][O][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2] | Cc1noc2nc8cc6c12.c17ccccn1.C18CC1.C46=O.C5C7.N45 |
CC(=O)NCc1ccc(C(=O)COc2ccc(F)cc2Cl)s1 | 812006 | [C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][S][Ring1][P] | c15ccc(F)cc1Cl.c18ccc7s1.C7(=O)C4.CC3=O.N36.C68.O45 |
Cc1cc(NC(=O)CN(C)c2ccc(Oc3ccccn3)cc2)no1 | 1704556 | [C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=N][=N][O][Ring2][Ring1][Branch2] | c19ccc6cc1.Cc1cc8no1.c15ccccn1.C4(=O)C7.N79C.N48.O56 |
COCCN(Cc1ccco1)C(=O)Nc1ccc(C)cc1 | 623986 | [C][O][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c17ccc(C)cc1.c18ccco1.C4C5.N256.C23=O.CO4.C68.N37 |
Cc1ccccc1-n1nc(C)c(CN(C)C(=O)c2csnn2)c1C | 1844531 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][Branch1][C][C][C][Branch1][P][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1][=C][Ring1][S][C] | n17nc(C)c6c1C.Cc1ccccc17.c15csnn1.N34C.C35=O.C46 |
NC(=O)c1csc(C(=O)Oc2ccccc2F)c1 | 1583514 | [N][C][=Branch1][C][=O][C][=C][S][C][Branch1][#C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring1][#C] | c14ccccc1F.c16csc5c1.NC6=O.C35=O.O34 |
COc1cccc(NC(=O)N(CCO)Cc2ccccc2OC)c1 | 629468 | [C][O][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][O][C][=C][Ring2][Ring1][=Branch1] | c15cccc9c1.c1%10ccccc16.C34=O.N478.C7CO.CO5.N39.C8%10.O6C |
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