SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(CN1CCN(CC(F)F)CC1)Nc1ccc(Cl)cc1 | 1847272 | [O][=C][Branch2][Ring1][C][C][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][C][Ring1][#Branch2][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | N13CCN4CC1.c15ccc(Cl)cc1.O=C2C3.C4C(F)F.N25 |
O=C(COCC1CC1)Nc1cc(-c2ccncc2)n[nH]1 | 1688223 | [O][=C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][N][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O] | c16cc8n[nH]1.c18ccncc1.O=C3C4.C17CC1.O45.C57.N36 |
CCN(C)C(=O)c1cccc(OS(=O)(=O)c2cccs2)c1 | 1046279 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][#C] | O4S(=O)(=O)c1cccs1.c16cccc4c1.N35C.C36=O.CC5 |
COc1ccc(CNC(=O)NC2CCN(S(C)(=O)=O)CC2)cc1 | 380385 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | c15ccc9cc1.C18CCN7CC1.S7(C)(=O)=O.C34=O.CO5.C69.N36.N48 |
O=C(NCCc1c[nH]c2ccc(F)cc12)c1cc(-c2ccco2)[nH]n1 | 1748144 | [O][=C][Branch2][Ring1][Ring2][N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][NH1][N][=Ring1][#Branch2] | c16c[nH]c2ccc(F)cc12.c15cc7[nH]n1.c17ccco1.O=C35.C4C6.N34 |
CCC(Oc1cccc(N)c1)C(=O)c1ccc(OC)cc1OC | 524598 | [C][C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C] | c16ccc4cc15.c13cccc(N)c1.CCC2C6=O.O23.O4C.O5C |
Cc1noc(C)c1C(C)NC(=O)C1CC(=O)N(CC(F)(F)F)C1 | 1866778 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O] | Cc1noc(C)c16.C14CC(=O)N5C1.C5C(F)(F)F.C36C.C24=O.N23 |
COc1ccc(-c2cc(C3(C(=O)NC(C)(C)C)CC3)no2)cc1OC | 776293 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][Branch2][Ring1][Branch1][C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#Branch2][=N][O][Ring1][#C][C][=C][Ring2][Ring1][Branch1][O][C] | c15ccc%10cc16.c1%10cc9no1.C189CC1.C7(C)(C)C.C48=O.CO5.N47.O6C |
Cc1nn(C)cc1-c1ccnc(NCc2ccc3c(c2)OCO3)n1 | 641571 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][Ring1][P] | c16ccc2c(c1)OCO2.Cc1nn(C)cc17.c17ccnc5n1.N45.C46 |
COc1cc(C)c(S(=O)(=O)N2CCCC(C#N)C2)cc1C | 1672302 | [C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][Ring1][C][#N][C][Ring1][Branch2][C][=C][Ring2][Ring1][C][C] | c13cc(C)c(S4(=O)=O)cc1C.N14CCCC(C#N)C1.CO3 |
CCOc1ccc(C(=O)NCc2ccsc2)cc1 | 257003 | [C][C][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][Ring1][#C] | c15ccc7cc1.c18ccsc1.C37=O.CC4.O45.N36.C68 |
Cc1cc(C)c(CNC(=O)c2sccc2C(C)C)c(=O)[nH]1 | 1077953 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring2] | Cc1cc(C)c6c(=O)[nH]1.c15sccc17.C35=O.C7(C)C.C46.N34 |
Cc1ccc(OCc2nnc(C(C)C)o2)c(CO)n1 | 1461750 | [C][C][=C][C][=C][Branch1][P][O][C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][O][Ring1][Branch2][C][Branch1][Ring1][C][O][=N][Ring2][Ring1][C] | Cc1ccc4c7n1.c15nnc6o1.C6(C)C.O34.C35.C7O |
C=CCNS(=O)(=O)c1ccc(C(=O)NCC(C)C)cc1 | 293837 | [C][=C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=C][Ring1][=N] | S5(=O)(=O)c1ccc6cc1.C4C(C)C.C=CC3.C26=O.N35.N24 |
CCC(CC)NC(=O)c1c(-c2ccccc2)noc1C | 21070 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C][=Ring1][O][C] | c15c6noc1C.c16ccccc1.CCC4CC.C35=O.N34 |
CC(=O)Nc1ccc(NC(=O)N(C)CC(C)C)cc1 | 693118 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][C][C][=C][Ring1][#C] | c16ccc7cc1.C5C(C)C.CC2=O.C34=O.N45C.N26.N37 |
CCOc1ccc(NC(=O)c2cnn(-c3ccccn3)c2C)cc1 | 178601 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Ring1][O][C][C][=C][Ring2][Ring1][Branch1] | c16ccc7cc1.c18cnn9c1C.c19ccccn1.C48=O.CC5.O56.N47 |
Cc1noc(C(C)OC(=O)c2ccnc(-n3ccnc3)c2)n1 | 1477065 | [C][C][=N][O][C][Branch2][Ring1][O][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][O][=N][Ring2][Ring1][Branch1] | c16ccnc8c1.Cc1noc7n1.n18ccnc1.C57C.C46=O.O45 |
CC1Cc2cc(C(=O)N3CCOCC3)ccc2N1S(C)(=O)=O | 205335 | [C][C][C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=C][N][Ring1][P][S][Branch1][C][C][=Branch1][C][=O][=O] | CC1Cc2cc6ccc2N15.N14CCOCC1.S5(C)(=O)=O.C46=O |
CC(C)OCc1cccc(NC(=O)Cc2ccc[nH]2)c1 | 1375840 | [C][C][Branch1][C][C][O][C][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][=C][Ring1][#C] | c18cccc6c1.c17ccc[nH]1.C3(=O)C7.CC4C.O45.C58.N36 |
COc1ccc(NC(=O)c2cnn(CC(C)C)c2C2CC2)cc1CO | 1430768 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Branch1][C][O] | c14ccc5cc18.c16cnn7c19.C7C(C)C.C36=O.C19CC1.CO4.N35.C8O |
O=C(CSc1n[nH]c(=O)n1C1CC1)N1CCOCC1 | 169512 | [O][=C][Branch2][Ring1][C][C][S][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][O][C][C][Ring1][=Branch1] | c15n[nH]c(=O)n14.N12CCOCC1.O=C2C3.C14CC1.S35 |
CCOc1ccc(NC(=O)c2nn(C)c3ccc(C)cc3c2=O)cc1 | 544731 | [C][C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][N][=O][C][=C][Ring2][Ring1][=Branch1] | c18nn(C)c2ccc(C)cc2c1=O.c16ccc7cc1.C48=O.CC5.O56.N47 |
CCN(C(=O)C1CCC1)C(c1cccnc1)c1ccc(F)c(F)c1 | 1857869 | [C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c17ccc(F)c(F)c1.c16cccnc1.C15CCC1.N234.C25=O.C467.CC3 |
Cc1ccc(S(=O)(=O)Oc2cccc(CC(N)=O)c2)cc1C | 795424 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][C] | Cc1ccc(S(=O)(=O)O3)cc1C.c13cccc4c1.C4C(N)=O |
Cc1ccc(NC(=O)N2CCC(NC(=O)c3occc3C)CC2)cc1 | 803024 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch2] | Cc1ccc7cc1.N15CCC8CC1.c19occc1C.C45=O.C69=O.N47.N68 |
O=C(Nc1cnn(CC(F)F)c1)c1cccc(Cl)c1 | 1206744 | [O][=C][Branch1][P][N][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Ring1][=Branch2][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c14cccc(Cl)c1.c13cnn5c1.C5C(F)F.O=C24.N23 |
O=C(NCCc1nc2c(s1)CCCC2)C1(O)Cc2ccccc2C1 | 1049686 | [O][=C][Branch2][Ring1][Ring1][N][C][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | C15(O)Cc2ccccc2C1.c16nc2c(s1)CCCC2.O=C35.C4C6.N34 |
COCc1nnc(SCC(=O)Nc2ccccc2)n1N | 337850 | [C][O][C][C][=N][N][=C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][S][N] | c17nnc8n1N.c16ccccc1.C5C3=O.CO4.C47.S58.N36 |
CCC(NC(=O)OC(C)(C)C)C(=O)NCc1csc(=O)[nH]1 | 1333112 | [C][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][S][C][=Branch1][C][=O][NH1][Ring1][=Branch1] | CCC6C4=O.c18csc(=O)[nH]1.C5(C)(C)C.C23=O.N36.O25.N47.C78 |
COc1ccc2c(NC3CCC(O)CC3)nc(C(F)(F)F)nc2c1 | 556617 | [C][O][C][=C][C][=C][C][Branch1][=N][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | c14ccc2c5nc7nc2c1.C16CCC(O)CC1.C7(F)(F)F.CO4.N56 |
O=C(Nc1ccc(F)c(F)c1F)N1CC2CC(O)C(O)CC2C1 | 1473692 | [O][=C][Branch1][P][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][N][C][C][C][C][Branch1][C][O][C][Branch1][C][O][C][C][Ring1][Branch2][C][Ring1][O] | N14CC2CC(O)C(O)CC2C1.c15ccc(F)c(F)c1F.O=C34.N35 |
Cc1ccc(-c2cncc(C(=O)N(C)Cc3ccccc3)c2)cc1 | 475405 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=C][N][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc8cc1.c18cncc6c1.c17ccccc1.C46=O.N45C.C57 |
Cc1occc1C(=O)Nc1ccc(CN2CCOC2=O)cc1 | 763621 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][Ring1][Branch1][=O][C][=C][Ring1][=N] | c14ccc7cc1.Cc1occc15.N16CCOC1=O.C35=O.N34.C67 |
O=C(NCCc1cc2ccccc2[nH]1)c1ccc(OCC(F)F)nc1 | 1386897 | [O][=C][Branch1][P][N][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][F][F][N][=C][Ring1][O] | c18cc2ccccc2[nH]1.c17ccc5nc1.C4C(F)F.O=C37.C6C8.N36.O45 |
Cc1ccc(S(=O)(=O)Nc2noc3ccccc23)cc1 | 142651 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | Cc1ccc(S4(=O)=O)cc1.c15noc2ccccc12.N45 |
Cn1ccnc1COc1ccc(Br)cc1 | 1815097 | [C][N][C][=C][N][=C][Ring1][Branch1][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c13ccc(Br)cc1.Cn1ccnc14.C24.O23 |
CC(C)c1cnc(Cn2cnc3c(cnn3-c3ccccc3)c2=O)o1 | 1209078 | [C][C][Branch1][C][C][C][=C][N][=C][Branch2][Ring1][#Branch2][C][N][C][=N][C][=C][Branch1][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O][O][Ring2][Ring1][=Branch1] | n14cnc2c(cnn27)c1=O.c15cnc6o1.c17ccccc1.CC5C.C46 |
CCNC(C)C(=O)c1cc(Br)cs1 | 974895 | [C][C][N][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1] | c14cc(Br)cs1.C3(C)C4=O.CC2.N23 |
CCCCS(=O)(=O)N1CCCC1C(=O)Nc1cccc(C)c1 | 572723 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | CCCCS3(=O)=O.c14cccc(C)c1.N13CCCC15.C25=O.N24 |
CN(CCc1cn[nH]c1)C(=O)C(c1ccc(F)cc1)N(C)C | 1451396 | [C][N][Branch1][#Branch2][C][C][C][C][=N][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Branch1][C][C][C] | c16ccc(F)cc1.c15cn[nH]c1.C2(=O)C46.CN23.C3C5.N4(C)C |
Nc1cccc(CNS(=O)(=O)Cc2ccccc2)c1 | 472029 | [N][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C] | Nc1cccc5c1.c16ccccc1.S4(=O)(=O)C6.C35.N34 |
CCOC(=O)CCC(=O)c1ccc(NC(C)=O)cc1 | 976729 | [C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2] | C2(=O)CCC6=O.c16ccc5cc1.C3(C)=O.CC4.O24.N35 |
CCc1ocnc1C(=O)N1Cc2ccccc2N(C)CC1C | 1897258 | [C][C][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][Ring1][N][C] | N13Cc2ccccc2N(C)CC1C.c15ocnc14.C34=O.CC5 |
N#CCCCS(=O)(=O)N1CCOc2ccc(F)cc21 | 1313479 | [N][#C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O] | N13CCOc2ccc(F)cc21.N#CCCCS3(=O)=O |
Cn1nc(C(=O)NCCn2cccn2)cc1NC(=O)c1ccco1 | 539639 | [C][N][N][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | Cn1nc7cc16.n19cccn1.c18ccco1.C37=O.C5C9.C48=O.N35.N46 |
CCOC(=O)NCCNC(=O)Nc1cc(S(C)(=O)=O)ccc1C | 940594 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][C] | c19cc(S(C)(=O)=O)ccc1C.C23=O.C7C8.C45=O.CC6.O26.N37.N48.N59 |
O=C(Nc1ccc2c(c1)OCO2)c1cc2n(n1)CCCO2 | 1394482 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][O][Ring1][#Branch1] | c14ccc2c(c1)OCO2.c15cc2n(n1)CCCO2.O=C35.N34 |
CC(=O)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C)CC1 | 740263 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch2][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][C][C][Ring2][Ring1][Ring1] | c15nc2c(c(=O)[nH]c(=O)n2C)n1C.N14CCN5CC1.CC4=O |
O=C(Cn1ccnc1)Nc1ccccc1Br | 209275 | [O][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c13ccccc1Br.n14ccnc1.O=C2C4.N23 |
Cc1nc(Cc2nc(-c3cccc(CO)c3)no2)cs1 | 320886 | [C][C][=N][C][Branch2][Ring1][#Branch1][C][C][=N][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2][=N][O][Ring1][=N][=C][S][Ring2][Ring1][Ring1] | c17cccc6c1.Cc1nc4cs1.c15nc7no1.C45.C6O |
CC(OCC(F)(F)F)C(=O)NC1(C#N)CCCCC1 | 1100908 | [C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][C][C][C][Ring1][Branch2] | C15(C#N)CCCCC1.CC3C2=O.C4C(F)(F)F.O34.N25 |
CCCC(C)(NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)OC | 781131 | [C][C][C][C][Branch1][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][=Branch1][C][=O][O][C] | c16cc2c(F)cccc2[nH]1.CCCC5(C)C3=O.C46=O.N45.O3C |
COc1cc(NC(=O)C2CC(=O)N(C)C2c2ccc(F)cc2)ncn1 | 1381262 | [C][O][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][=N][Ring2][Ring1][#Branch1] | C16CC(=O)N(C)C17.c14cc5ncn1.c17ccc(F)cc1.C36=O.CO4.N35 |
Cc1nnc2ccc(N3CCC(OCC4CCCCO4)CC3)nn12 | 1272803 | [C][C][=N][N][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][C][C][Branch1][O][O][C][C][C][C][C][C][O][Ring1][=Branch1][C][C][Ring1][=C][=N][N][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2] | Cc1nnc2ccc7nn12.N17CCC6CC1.C18CCCCO1.O56.C58 |
CCc1noc(C)c1C(=O)Nc1cccc(-n2nnnc2SC)c1 | 890407 | [C][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][N][N][=N][N][=C][Ring1][Branch1][S][C][=C][Ring1][=N] | c16noc(C)c15.c14cccc7c1.n17nnnc18.C35=O.CC6.N34.S8C |
Cc1cccc(OCC(=O)N2CCN(C(=O)c3cccnc3)CC2)c1 | 20263 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=C][=C][Ring2][Ring1][Branch2] | Cc1cccc7c1.N14CCN5CC1.c18cccnc1.C6C4=O.C58=O.O67 |
CC1CCC(C(=O)Nc2ccc3[nH]c(=O)oc3c2)CC1 | 333893 | [C][C][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=Branch1][C][=O][O][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] | c15ccc2[nH]c(=O)oc2c1.CC1CCC6CC1.C46=O.N45 |
CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(C)cc2C)cc1 | 1592377 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Branch1] | c18ccc(C)cc1C.c17ccc9cc1.C6C5=O.CC4=O.C39=O.N47.O36.N58 |
CN(Cc1cc(F)ccc1C#N)CC(C)(CO)CO | 1465763 | [C][N][Branch1][#C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][#N][C][C][Branch1][C][C][Branch1][Ring1][C][O][C][O] | c14cc(F)ccc1C#N.C3C(C)(CO)CO.CN23.C24 |
CC1(C)CS(=O)(=O)N(CCc2ccccc2F)C1=O | 1846646 | [C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][P][=O] | CC1(C)CS(=O)(=O)N3C1=O.c14ccccc1F.C3C4 |
COc1ccc(O)c(C(=O)NCc2cccc(NC(C)=O)c2)c1 | 1217413 | [C][O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] | c15ccc(O)c8c1.c19cccc7c1.C38=O.C4(C)=O.CO5.N36.C69.N47 |
CC(=O)c1ccc(Cl)c(Cl)c1OCC(=O)NC(C)(C)C | 916452 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | c16ccc(Cl)c(Cl)c14.C3C2=O.C5(C)(C)C.CC6=O.O34.N25 |
CC1CCCCC1N(C)C(=O)Cn1cnc2ccccc21 | 1578560 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | n15cnc2ccccc21.CC1CCCCC14.C3(=O)C5.N34C |
COCCN(CCOC)C(=O)c1onc(C#N)c1N | 1139026 | [C][O][C][C][N][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][C][O][N][=C][Branch1][Ring1][C][#N][C][=Ring1][#Branch1][N] | c17onc(C#N)c1N.C3C5.N256.C6C4.C27=O.CO3.O4C |
CN(Cc1cnn(C)c1)C(=O)c1ccc(COc2ccccc2)cc1 | 372172 | [C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] | c17ccc9cc1.c18cnn(C)c1.c15ccccc1.CN36.C37=O.C68.C49.O45 |
Cn1c(Cn2ccnc2)nnc1C1CCCN(Cc2ccccn2)C1 | 1922327 | [C][N][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][=N][N][=C][Ring1][O][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N] | Cn1c5nnc17.C17CCCN3C1.c16ccccn1.n14ccnc1.C45.C36 |
NC(=O)C1CCN(C(=O)c2cc3c(F)cccc3s2)CC1 | 201374 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C][Ring2][Ring1][C] | c15cc2c(F)cccc2s1.C16CCN4CC1.NC6=O.C45=O |
COc1cc(CC(=O)NC(C)(C#N)C(C)C)cc(OC)c1OC | 1632902 | [C][O][C][=C][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][Ring1][C][#N][C][Branch1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] | c13cc7cc4c15.C6(C)(C#N)C(C)C.C7C2=O.CO3.N26.O4C.O5C |
O=C(c1ccoc1)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1 | 380455 | [O][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][S] | c16cc(Cl)ccc1F.N13CCN4CC1.c15ccoc1.O=C35.C46=O |
O=C(Nc1nc2c(F)cccc2s1)c1ccno1 | 197288 | [O][=C][Branch2][Ring1][C][N][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][=C][C][=N][O][Ring1][Branch1] | c14nc2c(F)cccc2s1.c15ccno1.O=C35.N34 |
Cc1cnn(CC(=O)NCCc2nc3c(s2)CCCC3)c1 | 954837 | [C][C][C][=N][N][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][=Ring2][Ring1][Ring2] | c17nc2c(s1)CCCC2.Cc1cnn6c1.C6C4=O.C5C7.N45 |
O=C(OCCCc1ccccc1)c1ccnc(-n2cncn2)c1 | 1578379 | [O][=C][Branch1][=N][O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][=C][Ring1][O] | c15ccnc7c1.c16ccccc1.n17cncn1.C4CC6.O=C35.O34 |
COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)c3ccco3)cc12 | 28717 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][NH1][C][=Branch1][C][=O][C][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][C][Ring2][Ring1][#Branch1][=Ring1][P] | c15ccc6c2[nH]c(=O)c9cc12.c18ccco1.C9C7.C48=O.CO5.O6C.N47 |
COc1ccc(C(=O)Cn2nnc3ccccc3c2=O)c(OC)c1 | 81666 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | n17nnc2ccccc2c1=O.c14ccc6c5c1.C6(=O)C7.CO4.O5C |
Cc1ccc(CN(C(=O)c2cnccn2)c2ccc(F)cc2)o1 | 1690452 | [C][C][=C][C][=C][Branch2][Ring1][N][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring2][Ring1][=Branch1] | c15ccc(F)cc1.Cc1ccc7o1.c16cnccn1.N345.C36=O.C47 |
COc1ccc(C#N)cc1NC(=O)NC(C)C(=O)NC(C)(C)C | 951910 | [C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | c15ccc(C#N)cc18.C6(C)C4=O.C7(C)(C)C.C23=O.CO5.N28.N36.N47 |
COc1ccc(Br)cc1NC(C)c1nc(C2CC2)no1 | 655164 | [C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][Branch1][C][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2] | c13ccc(Br)cc15.c16nc7no1.C46C.C17CC1.CO3.N45 |
Cc1cnc(C(=O)N2CCC3(CC2)CC(OCC(C)C)C3)cn1 | 1507471 | [C][C][=C][N][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Branch1][Branch2][O][C][C][Branch1][C][C][C][C][Ring1][O][C][=N][Ring2][Ring1][=Branch1] | N14CCC2(CC1)CC6C2.Cc1cnc7cn1.C5C(C)C.C47=O.O56 |
COc1cccc(-c2nnc(SCC(=O)N(C)C)n2C)c1 | 43724 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=N][N][=C][Branch1][N][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][N][Ring1][N][C][=C][Ring2][Ring1][Ring1] | c14cccc7c1.c17nnc6n1C.C5C3=O.N3(C)C.CO4.S56 |
CC1CN(CC(O)CN2CCCCC2Cn2cccn2)CC(C)O1 | 944899 | [C][C][C][N][Branch2][Ring1][#Branch1][C][C][Branch1][C][O][C][N][C][C][C][C][C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][#Branch1] | CC1CN3CC(C)O1.N14CCCCC16.C3C(O)C4.n15cccn1.C56 |
COc1ccc(OCC(=O)N2CCC(C)CC2)c(C(N)=O)c1 | 1840250 | [C][O][C][=C][C][=C][Branch2][Ring1][C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][Ring2] | c15ccc6c7c1.N13CCC(C)CC1.C4C3=O.C7(N)=O.CO5.O46 |
CCc1cnc(CNC(=O)N(C)Cc2ccncc2)s1 | 1704024 | [C][C][C][=C][N][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][S][Ring2][Ring1][C] | c17cnc8s1.c19ccncc1.C34=O.N46C.CC7.C58.N35.C69 |
O=C(c1coc(COc2ccc(F)cc2)n1)N1CCCC1 | 1614950 | [O][=C][Branch2][Ring1][#Branch1][C][=C][O][C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][=C][N][C][C][C][C][Ring1][Branch1] | c15ccc(F)cc1.c16coc7n1.N13CCCC1.O=C36.C47.O45 |
Cc1ccccc1OS(=O)(=O)c1ccc2c(c1)oc(=O)n2C | 548281 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Ring1][#Branch1][C] | O3S(=O)(=O)c1ccc2c(c1)oc(=O)n2C.Cc1ccccc13 |
CCNc1ncnc(Nc2cc(Cl)ccc2OC)c1N | 537701 | [C][C][N][C][=N][C][=N][C][Branch1][#C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=C][Ring1][S][N] | c15ncnc6c1N.c17cc(Cl)ccc13.CC4.N45.N67.O3C |
Cc1cnc(NC(=O)CCc2c(C)noc2C)s1 | 1778830 | [C][C][=C][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][S][Ring1][P] | c15c(C)noc1C.Cc1cnc4s1.C3(=O)CC5.N34 |
CCCS(=O)(=O)N1CCCC1C(=O)N(C)C1CCCCC1 | 1047556 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1] | CCCS3(=O)=O.N13CCCC15.C14CCCCC1.C25=O.N24C |
COC(=O)C(c1cccc(Cl)c1Cl)N1CCNC(=O)CC1 | 1542846 | [C][O][C][=Branch1][C][=O][C][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][N][C][C][N][C][=Branch1][C][=O][C][C][Ring1][Branch2] | c14cccc(Cl)c1Cl.N13CCNC(=O)CC1.C2(=O)C34.CO2 |
O=C(c1ccoc1)N1CCCC1c1noc(C2CC2)n1 | 1274994 | [O][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][N][C][C][C][C][Ring1][Branch1][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2] | N13CCCC15.c15noc6n1.c14ccoc1.O=C34.C16CC1 |
CN(C(=O)CNc1ccc(C#N)cc1)c1ccccc1 | 274909 | [C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc(C#N)cc1.c14ccccc1.C2(=O)C3.CN24.N35 |
COCCn1ccc2ncc3c(=O)n(C)ccc3c2c1=O | 1023838 | [C][O][C][C][N][C][=C][C][=N][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][Ring1][Branch2][=C][Ring1][N][C][Ring1][S][=O] | n15ccc2ncc3c(=O)n(C)ccc3c2c1=O.C4C5.CO4 |
COCCN(C)C(=O)Nc1ccc(C(=O)N2CCCCC2C)cc1 | 773102 | [C][O][C][C][N][Branch1][C][C][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] | c18ccc9cc1.N15CCCCC1C.C6C7.N37C.C34=O.C59=O.CO6.N48 |
O=C(Nc1cc(N2CCCC2)ncn1)c1ccc(F)c(F)c1 | 1148806 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=N][Ring1][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c16ccc(F)c(F)c1.c14cc5ncn1.N15CCCC1.O=C36.N34 |
CC(NC(C(=O)NC1CC1)c1ccccc1)c1nncn1C | 1476901 | [C][C][Branch2][Ring1][#Branch1][N][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][N][Ring1][Branch1][C] | c17ccccc1.c16nncn1C.C47C2=O.CC36.C15CC1.N34.N25 |
Cn1nc(C(=O)NCc2nn(C)c(=O)c3ccccc23)ccc1=O | 1391160 | [C][N][N][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][C][=C][C][Ring2][Ring1][=Branch1][=O] | c17nn(C)c(=O)c2ccccc12.Cn1nc6ccc1=O.C46=O.N45.C57 |
Cc1ccc(OCC(=O)N(Cc2ccco2)CC(F)(F)F)cn1 | 950772 | [C][C][=C][C][=C][Branch2][Ring1][O][O][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring2][Ring1][=Branch1] | Cc1ccc5cn1.c18ccco1.C7C(F)(F)F.C4C3=O.N367.O45.C68 |
CC(=O)N1CCC(Cc2cncc(Cc3ccccc3)n2)CC1 | 1026442 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][C][C][=C][N][=C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N][C][C][Ring2][Ring1][Ring2] | N14CCC7CC1.c15cncc6n1.c18ccccc1.CC4=O.C57.C68 |
O=C(c1ccccc1OC1CCC1)N1CCCC(c2ccn[nH]2)C1 | 1019054 | [O][=C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][Ring2][N][C][C][C][C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][Ring1][O] | c16ccccc15.N13CCCC7C1.c17ccn[nH]1.C14CCC1.O=C36.O45 |
O=C(CCCNC(=O)c1ccsc1)Nc1ccc(F)cc1F | 1788428 | [O][=C][Branch1][S][C][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c15ccc(F)cc1F.O=C2CCC4.c16ccsc1.C36=O.N34.N25 |
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