SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COC(=O)c1cc2c(=O)n(C(C)(C)CO)ccc2nc1C | 510359 | [C][O][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][O][C][=C][C][=Ring1][N][N][=C][Ring1][S][C] | c14cc2c(=O)n5ccc2nc1C.C5(C)(C)CO.C34=O.CO3 |
CN(C(=O)c1ccc[nH]c1=O)C1CCN(c2ccc(Cl)cc2)CC1 | 938912 | [C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | c16ccc[nH]c1=O.C15CCN4CC1.c14ccc(Cl)cc1.CN35.C36=O |
O=C(CCS(=O)(=O)N1CCNCC1)NC1CCCC1 | 309197 | [O][=C][Branch2][Ring1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][Branch1] | O=C2CCS3(=O)=O.N13CCNCC1.C14CCCC1.N24 |
Cc1ncsc1C(=O)Nc1ccc(C(=O)N2CCCCC2C)cc1 | 762959 | [C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][=C][Ring1][#C] | c15ccc7cc1.N14CCCCC1C.Cc1ncsc16.C36=O.C47=O.N35 |
CCOC(=O)C=C(C)Nc1sc(C)c(C)c1C#N | 512331 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][#N] | c14sc(C)c(C)c1C#N.C2(=O)C=5.C=5(C)N4.CC3.O23 |
Cc1ccnc([S+]([O-])C2CCN(C(=O)OC(C)(C)C)C2)n1 | 1450085 | [C][C][=C][C][=N][C][Branch2][Ring1][O][S+1][Branch1][C][O-1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][=N][Ring2][Ring1][Ring2] | Cc1ccnc([S+]([O-])C2CCN4C2)n1.C5(C)(C)C.C34=O.O35 |
COc1ccc2c(c1)CCCN2C(=O)c1cccc(OCC(N)=O)c1 | 1819653 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][=C][Ring1][O] | c15ccc2c(c1)CCCN23.c17cccc6c1.C4C(N)=O.C37=O.CO5.O46 |
CCOc1ccccc1-n1nnnc1SCC(=O)N1CCCC1 | 78173 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | c14ccccc16.n16nnnc17.N12CCCC1.C5C2=O.CC3.O34.S57 |
Cc1ccc(S(=O)(=O)N2CCCCC2C)cc1 | 1921 | [C][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][=C][Ring1][S] | Cc1ccc(S3(=O)=O)cc1.N13CCCCC1C |
Cn1ccc2cc(C(=O)NCCc3ccccn3)ccc21 | 1227989 | [C][N][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][P][Ring2][Ring1][Ring2] | Cn1ccc2cc6ccc21.c17ccccn1.C46=O.C5C7.N45 |
CCOc1ccc(-c2nnc3cc(C)ccn23)cc1N | 1636959 | [C][C][O][C][=C][C][=C][Branch1][P][C][=N][N][=C][C][=C][Branch1][C][C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][C][=C][Ring1][S][N] | c16nnc2cc(C)ccn12.c15ccc6cc1N.CC4.O45 |
CC(C)(C)OC(=O)CCN1CCN(C(=O)c2cc(Cl)c[nH]2)CC1 | 737475 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][NH1][Ring1][=Branch1][C][C][Ring1][=C] | N16CCN4CC1.c17cc(Cl)c[nH]1.C3(=O)CC6.CC5(C)C.C47=O.O35 |
CC1(C(=O)Nc2ccc(N3CCOCC3)nc2)CC1(Cl)Cl | 386903 | [C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][C][C][Ring2][Ring1][C][Branch1][C][Cl][Cl] | c16ccc5nc1.CC17CC1(Cl)Cl.N15CCOCC1.C47=O.N46 |
Cc1ccc2nc(C)c(C)c(C(=O)N3CC4CCCC4(CO)C3)c2c1 | 1472048 | [C][C][=C][C][=C][N][=C][Branch1][C][C][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][Branch1][Branch1][Ring1][C][O][C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] | Cc1ccc2nc(C)c(C)c6c2c1.N15CC2CCCC27C1.C56=O.C7O |
COc1ccc(CCC(=O)NC(C)c2ccccn2)cc1 | 402782 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c14ccc7cc1.c16ccccn1.C7CC3=O.C56C.CO4.N35 |
CC(CNC(=O)c1cc(F)cc2[nH]cnc12)N1CCOCC1 | 1235792 | [C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][NH1][C][=N][C][Ring1][#Branch2][=Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c16cc(F)cc2[nH]cnc12.N14CCOCC1.CC4C5.C36=O.N35 |
C=CCOc1ccc(C(=O)Nc2nc(C)c(C)s2)cc1 | 100494 | [C][=C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][C][=C][Ring1][S] | c15ccc7cc1.c16nc(C)c(C)s1.C=CC4.C37=O.O45.N36 |
CN1C(=O)C2CCC1n1c(=O)n(-c3ccccc3)c(=O)n12 | 52141 | [C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=N][Ring1][P] | CN1C(=O)C2CCC1n1c(=O)n4c(=O)n12.c14ccccc1 |
CCCc1cc(C(=O)N2CCC(Nc3ncccn3)CC2)no1 | 1160488 | [C][C][C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][=N][O][Ring2][Ring1][Ring2] | N14CCC6CC1.c18cc7no1.c15ncccn1.CCC8.C47=O.N56 |
Cc1nnnn1-c1cccc(NC(=O)CCn2ccccc2=O)c1 | 1090278 | [C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][=C][Ring2][Ring1][C] | c16cccc4c1.n15ccccc1=O.Cc1nnnn16.C3(=O)CC5.N34 |
CCC(C)NC(=O)c1cc2c(Cl)ccc3c2n1CCO3 | 1621615 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][O][Ring1][=Branch1] | c16cc2c(Cl)ccc3c2n1CCO3.CCC5C.C46=O.N45 |
COc1ccc(-c2noc(CN(C)CCc3cnn(C)c3)n2)cc1 | 1798006 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=N][O][C][Branch2][Ring1][C][C][N][Branch1][C][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c14ccc9cc1.c19noc7n1.c18cnn(C)c1.N56C.C6C8.CO4.C57 |
Cn1nc(C(=O)Nc2ccc(Cl)cc2)ccc1=O | 59368 | [C][N][N][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][Ring1][S][=O] | Cn1nc5ccc1=O.c14ccc(Cl)cc1.C35=O.N34 |
COc1ccc2c(c1)CCCN2C(=O)CN1CCOCC1C1CC1 | 1374408 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c14ccc2c(c1)CCCN23.N15CCOCC16.C3(=O)C5.C16CC1.CO4 |
CCOC(=O)C1CCN(c2nnc(C(F)(F)F)s2)CC1 | 596227 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][=Branch2][C][C][Ring1][#C] | C16CCN5CC1.c15nnc7s1.C7(F)(F)F.C36=O.CC4.O34 |
CCS(=O)(=O)N1CC2Cc3c(n[nH]c3-c3ccncc3)C2C1 | 307601 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][=Branch1][=C][=N][NH1][C][=Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][=C][C][Ring1][P] | N14CC2Cc3c(n[nH]c35)C2C1.c15ccncc1.CCS4(=O)=O |
CCN(Cc1cccc(NC(=O)CCC(C)(C)C)c1)C(C)=O | 1179465 | [C][C][N][Branch2][Ring1][O][C][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][C][Branch1][C][C][=O] | C2(=O)CCC(C)(C)C.c17cccc6c1.N345.C3(C)=O.CC4.C57.N26 |
CCN(Cc1cccc(NCc2c[nH]nc2C)c1)C(C)=O | 1232551 | [C][C][N][Branch2][Ring1][=Branch1][C][C][=C][C][=C][C][Branch1][O][N][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][Ring1][=C][C][Branch1][C][C][=O] | c18cccc7c1.c19c[nH]nc1C.N345.C3(C)=O.CC4.C58.N67.C69 |
CCn1nccc1C(=O)N1CCC(Nc2ncnc3c2CCC3)CC1 | 1097377 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][Branch1][C][C][Ring1][S] | c15ncnc2c1CCC2.N14CCC6CC1.n18nccc17.C47=O.CC8.N56 |
CC1CCC(N(C)C(=O)c2ccc(F)cc2N)CC1 | 849478 | [C][C][C][C][C][Branch2][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][Ring2][Ring1][C] | c15ccc(F)cc1N.CC1CCC4CC1.N34C.C35=O |
CCc1onc(C)c1NC(=O)Cc1c[nH]c2ncccc12 | 1731845 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c16c[nH]c2ncccc12.c15onc(C)c14.C3(=O)C6.CC5.N34 |
Cc1n[nH]c(C)c1C(C)C(=O)N(C)CC(C)c1ccccc1 | 1756507 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1n[nH]c(C)c14.c15ccccc1.C4(C)C2=O.C3C5C.N23C |
Cc1ccc(OCC(=O)Nc2ccc(C#N)cc2)cc1 | 9434 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | c16ccc(C#N)cc1.Cc1ccc5cc1.C4C3=O.O45.N36 |
N#CCCC(=O)Oc1ccc(Oc2ccccc2)cc1 | 706092 | [N][#C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N] | c14ccc5cc1.N#CCCC3=O.c16ccccc1.O34.O56 |
O=C(Nc1ccccc1OCCOc1ccccc1)c1cc[nH]n1 | 1843342 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][NH1][N][=Ring1][Branch1] | c17ccccc15.c16ccccc1.c18cc[nH]n1.O=C28.C3C4.N27.O35.O46 |
COc1cc(N)ccc1NC(=O)CCCc1cccs1 | 304197 | [C][O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][S][Ring1][Branch1] | c13cc(N)ccc14.C2(=O)CCC5.c15cccs1.CO3.N24 |
CCOc1cc(CNC(=O)Cc2cccc(F)c2F)ccc1OC | 1903914 | [C][C][O][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=C][C][=C][Ring2][Ring1][Ring1][O][C] | c15cc8ccc16.c19cccc(F)c1F.C3(=O)C9.CC4.O45.C78.N37.O6C |
CCNC(=O)CCNc1cc(Cl)ccc1OC | 1661112 | [C][C][N][C][=Branch1][C][=O][C][C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C] | c16cc(Cl)ccc13.C2(=O)CC5.CC4.N24.N56.O3C |
CC(Cn1cccn1)NC(=O)c1ccc(S(=O)(=O)C(F)F)cc1 | 1802962 | [C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][F][C][=C][Ring1][N] | c14ccc(S(=O)(=O)C(F)F)cc1.n15cccn1.CC3C5.C24=O.N23 |
COc1cc(CN2CCOCC2C2CC2)cc2c1OCCO2 | 1745447 | [C][O][C][=C][C][Branch1][#C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][S][O][C][C][O][Ring1][=Branch1] | c13cc5cc2c1OCCO2.N14CCOCC16.C16CC1.CO3.C45 |
Nc1cc(Cl)ccc1C(=O)N1CCCCCC1 | 324698 | [N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1] | Nc1cc(Cl)ccc13.N12CCCCCC1.C23=O |
CCN(Cc1cccc(C)c1)C(=O)c1ccc(C(F)(F)F)nc1 | 1187278 | [C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2] | c17cccc(C)c1.c15ccc6nc1.C6(F)(F)F.N234.C25=O.CC3.C47 |
COc1ccc(OC)c(CC(=O)NCc2cccc(Cl)c2)c1 | 1936243 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | c14ccc5c7c1.c18cccc(Cl)c1.C7C3=O.CO4.O5C.N36.C68 |
CCOc1ccc(NC(=O)N2CCN(Cc3ccccc3)CC2)cc1 | 325119 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1] | c17ccc9cc1.N15CCN8CC1.c1%10ccccc1.C45=O.CC6.O67.N49.C8%10 |
CC(=O)Nc1cc(C(=O)OCCOC(C)C)ccc1F | 741523 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=C][C][=Branch1][C][=O][O][C][C][O][C][Branch1][C][C][C][=C][C][=C][Ring1][#C][F] | c17cc8ccc1F.CC3=O.C28=O.C4C5.C6(C)C.N37.O24.O56 |
CCc1nc(C)cn1S(=O)(=O)c1ccc(F)c(C)c1 | 90587 | [C][C][C][=N][C][Branch1][C][C][=C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2] | c12nc(C)cn1S(=O)(=O)c1ccc(F)c(C)c1.CC2 |
CC(NC(=O)NCC(C)(C)c1ccncc1)c1ccc(F)c(F)c1 | 1441938 | [C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c16ccc(F)c(F)c1.c17ccncc1.C5C7(C)C.CC46.C23=O.N24.N35 |
COc1ccccc1CN(Cc1ccccn1)CC1CCCO1 | 862254 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][C][C][O][Ring1][Branch1] | c12ccccc18.c17ccccn1.C16CCCO1.N345.CO2.C38.C47.C56 |
CCc1ccc(CN(C)C(=O)CNC(=O)C(C)(C)C)cc1 | 366866 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1] | c16ccc7cc1.C3(=O)C(C)(C)C.C2(=O)C5.N24C.CC6.C47.N35 |
COC(=O)c1cc(-c2ccc(OC)c(N)c2)nn1-c1ccccn1 | 1258720 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][S][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][N][=C][Ring1][=Branch2][=N][N][Ring1][=C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c17ccc4c(N)c1.c15cc7nn16.c16ccccn1.C35=O.CO3.O4C |
CCCNC(=O)CNC(=O)NCc1ccc(OC)cc1 | 202594 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c19ccc5cc1.C2(=O)C7.CCC6.C34=O.N26.N37.N48.C89.O5C |
OC(Cn1ccnc1)Cn1c2ccccc2c2ccccc21 | 232206 | [O][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N] | n14c2ccccc2c2ccccc21.OC(C3)C4.n13ccnc1 |
O=C(NC1CCCC1)c1nc2c(s1)COCC2 | 1099249 | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][O][C][C][Ring1][#Branch1] | c15nc2c(s1)COCC2.C14CCCC1.O=C35.N34 |
CCc1ccc(C(O)CCC(=O)N2CCCCCC2)cc1 | 710237 | [C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][O][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | c14ccc5cc1.C5(O)CCC3=O.N13CCCCCC1.CC4 |
CC(NC(=O)NCCCC(N)=O)c1ccc2c(c1)CCC2 | 750634 | [C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][N][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c17ccc2c(c1)CCC2.C6CCC(N)=O.CC57.C34=O.N35.N46 |
COc1cccc2c(=O)cc(C)n(Cc3ccccc3)c12 | 35762 | [C][O][C][=C][C][=C][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=Ring1][#C] | c14cccc2c(=O)cc(C)n5c12.c16ccccc1.CO4.C56 |
CC(C)N(C)S(=O)(=O)NCC1(c2ccccc2)CC1 | 988122 | [C][C][Branch1][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2] | N3(C)S(=O)(=O)N4.c16ccccc1.C156CC1.CC3C.C45 |
CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)C1CC=CCC1 | 240553 | [C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][=Branch1] | c17ccc4cc1.C18CC=CCC1.C6C2=O.N356.C38=O.CC5.N27.O4C |
O=C(CN1CCCC1C1Nc2ccccc2S1)C1=NC=CC1 | 854959 | [O][=C][Branch2][Ring1][=Branch1][C][N][C][C][C][C][Ring1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=N][C][=C][C][Ring1][Branch1] | N13CCCC1C1Nc2ccccc2S1.O=C(C3)C1=NC=CC1 |
CC(C)NC(=O)c1cc2c(Cl)cccc2n1C | 544277 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C] | c15cc2c(Cl)cccc2n1C.CC4C.C35=O.N34 |
NC(=O)c1ccc(NC(=O)c2cc3ccccc3o2)cc1 | 7133 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c16cc2ccccc2o1.c17ccc5cc1.NC7=O.C46=O.N45 |
COc1cc(C)c(Cl)c(C)c1Cc1ncc(N)cn1 | 975477 | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][=Branch2][C][C][=N][C][=C][Branch1][C][N][C][=N][Ring1][#Branch1] | c12cc(C)c(Cl)c(C)c14.c13ncc(N)cn1.CO2.C34 |
Cc1ccc(NC(=O)CSc2nnc(-c3cnccn3)s2)cc1 | 92801 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][S][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc6cc1.c17nnc8s1.c18cnccn1.C4(=O)C5.N46.S57 |
Cc1cc(F)ccc1S(=O)(=O)N1CCCCCC1 | 548244 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1] | Cc1cc(F)ccc1S2(=O)=O.N12CCCCCC1 |
COCCNC(=O)c1c(C)nn(-c2ccc(F)cc2F)c1C | 531713 | [C][O][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=Ring1][=C][C] | c16c(C)nn7c1C.c17ccc(F)cc1F.C4C5.C36=O.CO4.N35 |
Cn1cc(CC2CCN(C(=O)c3ccccc3OCC3CC3)C2)cn1 | 1272942 | [C][N][C][=C][Branch2][Ring1][S][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][Ring1][C][Ring2][Ring1][C][C][=N][Ring2][Ring1][Branch2] | c17ccccc16.Cn1cc%10cn1.C18CCN4C1.C47=O.C19CC1.C8%10.O56.C59 |
O=C(CSc1nnnn1-c1ccccc1)N1CCCCCC1 | 105508 | [O][=C][Branch2][Ring1][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][#Branch1] | N12CCCCCC1.c15nnnn14.c14ccccc1.O=C2C3.S35 |
Cc1nc(CN(C)C(=O)c2cnc(Cc3ccccc3)s2)cs1 | 1297283 | [C][C][=N][C][Branch2][Ring1][N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N][=C][S][Ring2][Ring1][=Branch1] | Cc1nc7cs1.c16cnc8s1.c19ccccc1.N45C.C46=O.C57.C89 |
Cc1nnc2n1CC(NC(=O)COC1CCCC1)CC2 | 1553927 | [C][C][=N][N][=C][N][Ring1][Branch1][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][O][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][S] | Cc1nnc2n1CC6CC2.C15CCCC1.C3(=O)C4.N36.O45 |
N#Cc1ccc(OC2CCN(C(=O)Nc3ccc(F)cc3)CC2)nc1 | 1393126 | [N][#C][C][=C][C][=C][Branch2][Ring1][N][O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S][N][=C][Ring2][Ring1][#Branch1] | N#Cc1ccc6nc1.C17CCN4CC1.c18ccc(F)cc1.C45=O.O67.N58 |
CC(NC(=O)CN(C)c1ccccc1)c1ccccn1 | 1661108 | [C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15ccccc1.c16ccccn1.C2(=O)C4.CC36.N45C.N23 |
CNC(=O)COC(=O)c1ncn(-c2ccccc2)n1 | 1442311 | [C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O] | c16ncn7n1.c17ccccc1.C4(=O)C5.C36=O.CN4.O35 |
O=S1(=O)c2ccccc2C(O)C(Cc2cccnc2)N1CCO | 1789537 | [O][=S][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1][C][C][O] | O=S1(=O)c2ccccc2C(O)C4N13.c15cccnc1.C3CO.C45 |
NC(=O)C1CN(S(=O)(=O)CC2CCCCC2)CCO1 | 1003360 | [N][C][=Branch1][C][=O][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][O][Ring1][S] | C14CN3CCO1.C15CCCCC1.S3(=O)(=O)C5.NC4=O |
CN(CC1CC1)C(=O)CN(C)c1ccc(C#N)cn1 | 674421 | [C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2] | c15ccc(C#N)cn1.C2(=O)C4.CN23.C16CC1.N45C.C36 |
Cc1cc(C(=O)N2CC(C(=O)NC3CC(C)CC(C)(C)C3)C2)no1 | 963865 | [C][C][=C][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][C][Ring1][S][=N][O][Ring2][Ring1][#Branch1] | C16CC(C)CC(C)(C)C1.Cc1cc7no1.N14CC8C1.C47=O.C58=O.N56 |
COCCNC(=O)COc1cc(C)c(Br)c(C)c1 | 66603 | [C][O][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][Br][C][Branch1][C][C][=C][Ring1][=Branch2] | c15cc(C)c(Br)c(C)c1.C2(=O)C4.C3C6.CO3.N26.O45 |
O=C(c1ccnnc1)N1CCc2c(COCC3CC3)cncc2C1 | 1510970 | [O][=C][Branch1][=Branch2][C][=C][C][=N][N][=C][Ring1][=Branch1][N][C][C][C][=C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][C][=N][C][=C][Ring1][N][C][Ring1][S] | N14CCc2c9cncc2C1.c17ccnnc1.O=C47.C18CC1.C59.O56.C68 |
Cc1ccccc1S(=O)(=O)N1CCc2[nH]cnc2C1 | 868319 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][NH1][C][=N][C][=Ring1][Branch1][C][Ring1][=Branch2] | Cc1ccccc1S3(=O)=O.N13CCc2[nH]cnc2C1 |
Cc1nnsc1-c1nn2c(-c3ccccc3)nnc2s1 | 1763225 | [C][C][N][=N][S][C][=Ring1][Branch1][C][=N][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][O][S][Ring1][=C] | c14nn2c5nnc2s1.Cc1nnsc14.c15ccccc1 |
COC(=O)c1cncn(Cc2nc(-c3ccccc3)oc2C)c1=O | 1055738 | [C][O][C][=Branch1][C][=O][C][=C][N][=C][N][Branch2][Ring1][Ring2][C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][O][C][C][Ring2][Ring1][Ring1][=O] | c15cncn6c1=O.c17nc8oc1C.c18ccccc1.C45=O.CO4.C67 |
O=C(Nc1cnn(-c2ccccc2)c1)N1CCC(n2cncn2)CC1 | 1020462 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][C][C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][C][Ring1][O] | N14CCC6CC1.c15cnn7c1.c17ccccc1.n16cncn1.O=C34.N35 |
Cc1c(C(=O)OCCc2ccccc2)sc2ncnc(N)c12 | 1797340 | [C][C][=C][Branch1][S][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=N][C][=N][C][Branch1][C][N][=C][Ring2][Ring1][Branch1][Ring1][#Branch1] | Cc1c5sc2ncnc(N)c12.c16ccccc1.C35=O.C4C6.O34 |
COC(=O)c1ccc(C)c(OCC(=O)Nc2cccc(OC)c2)c1 | 517501 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring2] | c19ccc(C)c6c1.c18cccc7c1.C5C4=O.C39=O.CO3.O56.N48.O7C |
O=C(c1ccc(-c2nc3ccccc3s2)cc1)N1CCOCC1 | 822901 | [O][=C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring1][#C][N][C][C][O][C][C][Ring1][=Branch1] | c16nc2ccccc2s1.c15ccc6cc1.N14CCOCC1.O=C45 |
Fc1cccc(-c2noc(C3CCCN(Cc4cc[nH]n4)C3)n2)c1 | 1436260 | [F][C][=C][C][=C][C][Branch2][Ring1][=N][C][=N][O][C][Branch2][Ring1][Ring1][C][C][C][C][N][Branch1][=Branch2][C][C][C][=C][NH1][N][=Ring1][Branch1][C][Ring1][N][=N][Ring1][P][=C][Ring2][Ring1][#Branch1] | Fc1cccc8c1.C17CCCN5C1.c18noc7n1.c16cc[nH]n1.C56 |
NC(=O)COC(=O)c1cccc(Oc2ccccc2)c1 | 70657 | [N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N] | c17cccc5c1.c16ccccc1.NC(=O)C4.C37=O.O34.O56 |
CCNC(=O)c1ccc(CNC(=O)COc2ccccc2Cl)cc1 | 621993 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][Ring1] | c19ccc%10cc1.c16ccccc1Cl.C4(=O)C5.C39=O.CC7.N37.C8%10.N48.O56 |
C#CCN1CCN(CC(=O)Nc2ccccc2SCC=C)CC1 | 1912371 | [C][#C][C][N][C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][C][Ring2][Ring1][Ring2] | N14CCN5CC1.c17ccccc18.C5C3=O.C#CC4.C6C=C.N37.S68 |
CCOC(=O)c1ccc(OC(=O)c2ccco2)cc1 | 112746 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C] | c18ccc6cc1.c17ccco1.C38=O.C47=O.CC5.O35.O46 |
c1csc(C2CCCN(Cc3ccc(-n4cncn4)cc3)C2)n1 | 1436484 | [C][=C][S][C][Branch2][Ring1][#C][C][C][C][C][N][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch1] | C18CCCN5C1.c16ccc7cc1.c1csc8n1.n17cncn1.C56 |
Cc1ccc(CC2CCCN2C(=O)CCn2c(C)csc2=O)cc1 | 956386 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][N][C][Branch1][C][C][=C][S][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc6cc1.n14c(C)csc1=O.C15CCCN13.C3(=O)CC4.C56 |
CCn1ccc2cc(Br)ccc2c1=O | 823025 | [C][C][N][C][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O] | n13ccc2cc(Br)ccc2c1=O.CC3 |
Cc1cc(C(=O)NCCCn2ccc3cccnc32)no1 | 1753953 | [C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][=N][O][Ring2][Ring1][Ring2] | n17ccc2cccnc21.Cc1cc6no1.C5CC7.C46=O.N45 |
Cc1ccc(Cl)c(NC(=O)NC2(C(N)=O)CCCC2)c1 | 1472929 | [C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][Ring1] | Cc1ccc(Cl)c6c1.C157CCCC1.C34=O.C7(N)=O.N36.N45 |
CC(NC(=O)c1cccc(Cl)c1)c1cccc(S(N)(=O)=O)c1 | 1719646 | [C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2] | c15cccc(S(N)(=O)=O)c1.c14cccc(Cl)c1.CC35.C24=O.N23 |
O=C(Nc1ccc(Oc2cccnc2)nc1)c1cncc2ccccc12 | 1362524 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][=N][C][=C][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c17cncc2ccccc12.c16ccc4nc1.c15cccnc1.O=C37.N36.O45 |
CCN(CC)C(=O)Oc1ccc(OC)c(OC)c1 | 1261215 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c14ccc5c6c1.N378.C23=O.CC7.C8C.O24.O5C.O6C |
Cc1ccc2c(CC(=O)N3CCN(CC(C)(C)O)CC3)c[nH]c2c1 | 951844 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][C][C][Ring1][O][=C][NH1][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | Cc1ccc2c6c[nH]c2c1.N14CCN5CC1.C5C(C)(C)O.C6C4=O |
CCOC(=O)CCNC(=O)c1ccc2c(c1)OCO2 | 595446 | [C][C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c17ccc2c(c1)OCO2.C3(=O)CC6.C47=O.CC5.O35.N46 |
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