SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1cc(C)n(CCOC(=O)c2cccc(NC(=O)C3CC3)c2)n1 | 733102 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][N][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring1][N][N][=Ring2][Ring1][#Branch1] | Cc1cc(C)n%10n1.c19cccc7c1.C%10C6.C49=O.C58=O.C18CC1.O46.N57 |
Cc1nc(NCC2OCCc3ccccc32)c2cccnc2n1 | 1453469 | [C][C][=N][C][Branch1][P][N][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | Cc1nc5c2cccnc2n1.C4C1OCCc2ccccc21.N45 |
Cc1nc(NC(=O)CCCN2CCOC2=O)sc1C | 1834165 | [C][C][N][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][N][C][C][O][C][Ring1][Branch1][=O][S][C][=Ring1][P][C] | Cc1nc4sc1C.C3(=O)CCC5.N15CCOC1=O.N34 |
Cc1nn(C)c(C)c1C1COCCN1C(=O)CC(C)(C)C | 1482948 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C] | Cc1nn(C)c(C)c13.C13COCCN12.C2(=O)CC(C)(C)C |
Cn1ccnc(NC(=O)CCc2cccc(F)c2F)c1=O | 1285624 | [C][N][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][Ring2][Ring1][Ring1][=O] | Cn1ccnc4c1=O.c15cccc(F)c1F.C3(=O)CC5.N34 |
CC(C)(C)n1ncc2c1NC(=O)CC2c1ccc(F)c(F)c1 | 1004505 | [C][C][Branch1][C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | n13ncc2c1NC(=O)CC2c1ccc(F)c(F)c1.CC3(C)C |
C=CCNc1oc(-c2ccc(OC)c(OC)c2)nc1C#N | 64820 | [C][=C][C][N][C][O][C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=N][C][=Ring1][#C][C][#N] | c16oc7nc1C#N.c17ccc3c4c1.C=CC5.N56.O3C.O4C |
Cc1cccc(C(=O)NCC(O)c2ccc(C(F)(F)F)cc2)c1 | 1692086 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1] | Cc1cccc5c1.c16ccc7cc1.C4C6O.C7(F)(F)F.C35=O.N34 |
NC(=O)C1CCC(CNC(=O)c2ccnc(OC3CCC3)c2)CC1 | 1377442 | [N][C][=Branch1][C][=O][C][C][C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O][C][C][Ring2][Ring1][Branch1] | C18CCC%10CC1.c19ccnc5c1.C16CCC1.NC8=O.C49=O.C7%10.N47.O56 |
Cc1cccc(C(=O)N2CCC3(CC(OCC4CC4)CO3)C2)n1 | 1514418 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][S][C][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][O][Ring1][#Branch2][C][Ring1][=C][=N][Ring2][Ring1][=Branch1] | N15CCC2(CC7CO2)C1.Cc1cccc8n1.C58=O.C19CC1.O67.C69 |
CCOc1ccc(C(=O)CCc2nc(C)c(C)s2)cc1 | 556564 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][C][=C][Ring1][P] | c14ccc5cc1.c16nc(C)c(C)s1.C5(=O)CC6.CC3.O34 |
Cc1cccc(C)c1NC(=O)c1ncoc1-c1cccs1 | 346285 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1] | Cc1cccc(C)c13.c14ncoc15.c15cccs1.C24=O.N23 |
CN(C)c1cncc(N2CCCN(Cc3cccs3)CC2)n1 | 1472782 | [C][N][Branch1][C][C][C][=C][N][=C][C][Branch2][Ring1][Ring2][N][C][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N][=N][Ring2][Ring1][Ring1] | N16CCCN4CC1.c15cncc6n1.c17cccs1.CN5C.C47 |
CN(C)S(=O)(=O)NCC(Cc1cccc(F)c1)N1CCNC1=O | 1283016 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][N][C][Ring1][Branch1][=O] | CN(C)S(=O)(=O)N2.c14cccc(F)c1.N13CCNC1=O.C2C3C4 |
COCc1oc(-c2ccc(OC)c(F)c2)cc1CC#N | 1144481 | [C][O][C][C][O][C][Branch1][S][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2][=C][C][=Ring1][=C][C][C][#N] | c17ccc4c(F)c1.c15oc7cc16.C6C#N.CO3.C35.O4C |
O=C(NCC(Cc1cccc(F)c1)N1CCCC1=O)c1ccccc1 | 1901835 | [O][=C][Branch2][Ring1][#Branch2][N][C][C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][C][C][Ring1][Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cccc(F)c1.N15CCCC1=O.c14ccccc1.C3C5C6.O=C24.N23 |
CCN(CC)S(=O)(=O)Nc1ccc(NC(=O)NC(C)C)cc1 | 952144 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][=N] | N45S(=O)(=O)N7.c17ccc8cc1.C23=O.C6(C)C.CC4.C5C.N28.N36 |
COc1cccc(CN2CCN(c3c(C)n[nH]c3C)CC2)c1OC | 777155 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][N][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][C][C][Ring1][=N][=C][Ring2][Ring1][Ring2][O][C] | c14cccc8c15.N16CCN7CC1.c17c(C)n[nH]c1C.CO4.C68.O5C |
CCCC1CN(Cc2ccccc2C#N)CC1NC(C)=O | 1240334 | [C][C][C][C][C][N][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][Ring1][=C][N][C][Branch1][C][C][=O] | c17ccccc1C#N.C16CN4CC15.CCC6.C3(C)=O.C47.N35 |
COc1nccnc1N1CCc2[nH]nc(CCc3ccccc3)c2C1 | 334407 | [C][O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][NH1][N][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=N][C][Ring1][P] | N15CCc2[nH]nc6c2C1.c14nccnc15.c17ccccc1.C6C7.CO4 |
COCc1ccccc1C(=O)Oc1ccc2c(c1)CCC(=O)N2 | 618337 | [C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2] | c15ccc2c(c1)CCC(=O)N2.c17ccccc16.C36=O.CO4.C47.O35 |
Cc1nc(C)c(C(C)NC(=O)Cc2coc3c(C)c(C)ccc23)s1 | 767015 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=C][Branch1][C][C][C][Branch1][C][C][=C][C][=C][Ring1][O][Ring1][Branch2][S][Ring2][Ring1][#Branch1] | c17coc2c(C)c(C)ccc12.Cc1nc(C)c6s1.C4(=O)C7.C56C.N45 |
Cc1ccc2c(c1)nc(CO)n2Cc1ccccc1 | 977278 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][Ring1][C][O][N][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1ccc2c(c1)nc4n23.c15ccccc1.C4O.C35 |
CCc1ccc(N2CC(C(=O)OCC(=O)c3ccc[nH]3)CC2=O)cc1 | 1598431 | [C][C][C][=C][C][=C][Branch2][Ring1][=N][N][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][C][Ring1][S][=O][C][=C][Ring2][Ring1][#Branch1] | c18ccc9cc1.N19CC7CC1=O.c16ccc[nH]1.C5C6=O.C47=O.CC8.O45 |
COCc1ccccc1CNC(=O)NC(C)c1ccncc1 | 1652263 | [C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | c17ccccc18.c19ccncc1.C23=O.C69C.CO4.C47.C58.N25.N36 |
O=C(c1c(F)cccc1Cl)N1CCC(Oc2cccnc2)CC1 | 1397860 | [O][=C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N] | c16c(F)cccc1Cl.N13CCC4CC1.c15cccnc1.O=C36.O45 |
CCC(=O)Nc1nc(-c2ccc3c(c2)CCN3C(=O)CC)cs1 | 1595750 | [C][C][C][=Branch1][C][=O][N][C][=N][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][S][Ring2][Ring1][C] | c17ccc2c(c1)CCN25.c16nc7cs1.CCC4=O.C5(=O)CC.N46 |
CCc1nnc(NC(=O)COc2ccc3c(c2)CCC(=O)N3)s1 | 246583 | [C][C][C][=N][N][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][S][Ring2][Ring1][Branch1] | c16ccc2c(c1)CCC(=O)N2.c18nnc7s1.C4(=O)C5.CC8.N47.O56 |
COc1ccccc1NC(=O)C1CNCc2c(C)cccc21 | 1899291 | [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][C][=C][Ring1][#Branch1][Ring1][O] | C3(=O)C1CNCc2c(C)cccc21.c14ccccc15.CO4.N35 |
COC(=O)c1ccc(Cn2nnc3sc(C)c(C)c3c2=O)cc1 | 104829 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][N][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][Ring1] | n16nnc2sc(C)c(C)c2c1=O.c15ccc7cc1.C45=O.CO4.C67 |
CCc1nnc(NC(=O)c2cc(F)ccc2N)s1 | 1898621 | [C][C][C][=N][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][S][Ring1][S] | c15cc(F)ccc1N.c16nnc4s1.C35=O.CC6.N34 |
CCOC(=O)c1cn[nH]c1S(=O)(=O)Nc1ccc(C(N)=O)cc1 | 291513 | [C][C][O][C][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | c16cn[nH]c1S4(=O)=O.c15ccc7cc1.C26=O.C7(N)=O.CC3.O23.N45 |
CC(C)c1ocnc1C(=O)NCCc1ccn(-c2cccc(F)c2)n1 | 1455792 | [C][C][Branch1][C][C][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][=C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=Ring1][N] | c18cccc(F)c1.c16ocnc15.c17ccn8n1.CC6C.C35=O.C4C7.N34 |
COc1ccc(-c2cc3nc(C)[nH]c(=O)c3s2)cc1OC | 742728 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][C][N][=C][Branch1][C][C][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][S][Ring1][O][C][=C][Ring1][P][O][C] | c16cc2nc(C)[nH]c(=O)c2s1.c14ccc6cc15.CO4.O5C |
Cc1csc(N2CCN(C(=O)c3cc[nH]n3)CC2)n1 | 654290 | [C][C][=C][S][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][C][C][Ring1][=N][=N][Ring2][Ring1][C] | N15CCN4CC1.Cc1csc5n1.c16cc[nH]n1.C46=O |
CN(CCc1ccncc1)C(=O)CC(C#N)c1cccnc1 | 1129139 | [C][N][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch1][Ring1][C][#N][C][=C][C][=C][N][=C][Ring1][=Branch1] | C2(=O)CC5C#N.c14ccncc1.c15cccnc1.CN23.C3C4 |
CN(Cc1ccc(O)cc1)C(=O)Cc1ccc(OC(F)(F)F)cc1 | 1896694 | [C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | c15ccc(O)cc1.c16ccc3cc1.O3C(F)(F)F.C2(=O)C6.CN24.C45 |
Cc1nc(-c2ccsc2)sc1C(=O)OCCNc1ncccn1 | 942820 | [C][C][N][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][S][C][=Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1] | Cc1nc8sc17.c16ncccn1.c18ccsc1.C37=O.C4C5.O34.N56 |
COc1cc(C2NCCc3cc(F)c(F)cc32)ccn1 | 1269085 | [C][O][C][=C][C][Branch2][Ring1][Branch1][C][N][C][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Ring1][N][=C][C][=N][Ring2][Ring1][C] | c14cc(C2NCCc3cc(F)c(F)cc32)ccn1.CO4 |
O=S(=O)(NCCc1ccsc1)c1ccc(F)cc1F | 258361 | [O][=S][=Branch1][C][=O][Branch1][O][N][C][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | O=S3(=O)c1ccc(F)cc1F.c14ccsc1.C2C4.N23 |
COc1ccc(C(C)C)cc1C(=O)C1CCC(=O)O1 | 787077 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1] | c12ccc5cc14.C13CCC(=O)O1.C5(C)C.C34=O.CO2 |
CCCC1(CC(=O)Nc2nccs2)CCOC(C)(C)C1 | 1470134 | [C][C][C][C][Branch1][=C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][P] | C156CCOC(C)(C)C1.c14nccs1.C6C3=O.CCC5.N34 |
O=C(NCCN1CCOCC1)c1nnc(Cc2cccc(F)c2)o1 | 332503 | [O][=C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=N][N][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][Ring1][=N] | c18cccc(F)c1.N15CCOCC1.c16nnc7o1.O=C36.C4C5.N34.C78 |
CC(O)(CNc1ncc(C#N)cc1Cl)CN1CCOCC1 | 1189381 | [C][C][Branch1][C][O][Branch1][S][C][N][C][=N][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][Cl][C][N][C][C][O][C][C][Ring1][=Branch1] | c14ncc(C#N)cc1Cl.CC(O)(C2)C3.N13CCOCC1.N24 |
CC1(O)CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1 | 1275535 | [C][C][Branch1][C][O][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][P] | CC1(O)CCN3CC1.c14cc(Cl)cc(Cl)c1.C34=O |
CC(C)CC(NC(=O)c1cc(-c2cccn2C)n[nH]1)C(N)=O | 1742309 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][Ring1][Branch1][C][=N][NH1][Ring1][O][C][Branch1][C][N][=O] | CC(C)CC4C(N)=O.c15cc6n[nH]1.c16cccn1C.C35=O.N34 |
CC(O)c1c(F)cccc1N(C)Cc1ccsc1 | 1636436 | [C][C][Branch1][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][C][C][=C][S][C][=Ring1][Branch1] | c14c3cccc1F.c15ccsc1.CC4O.N23C.C25 |
CC(=O)c1csc(C(=O)Nc2ccc(C(C)=O)c(C)c2)c1 | 1327355 | [C][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][C][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][C] | c14ccc7c(C)c1.c16csc5c1.CC6=O.C35=O.C7(C)=O.N34 |
CCNc1cncc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1 | 845517 | [C][C][N][C][=C][N][=C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][=C][Ring2][Ring1][C] | c16cncc(S5(=O)=O)c1.N15CCN3CC1.C3(C)=O.CC4.N46 |
CCc1ccsc1C(=O)NCc1c(CC)noc1CC | 1302643 | [C][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][C][C][=N][O][C][=Ring1][#Branch1][C][C] | c18c5noc16.c17ccsc14.C24=O.CC7.N23.C38.C5C.C6C |
Cn1ccnc1C(NC(=O)Cn1cnc(C#N)n1)c1ccccc1 | 264605 | [C][N][C][=C][N][=C][Ring1][Branch1][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][Ring1][C][#N][=N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | n14cnc(C#N)n1.Cn1ccnc15.c16ccccc1.C2(=O)C4.C356.N23 |
Cc1ccnc(NC(=O)COC(=O)c2ccc3ncsc3c2)n1 | 75958 | [C][C][=C][C][=N][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2][=N][Ring2][Ring1][=Branch1] | c18ccc2ncsc2c1.Cc1ccnc7n1.C5(=O)C6.C48=O.N57.O46 |
COCC(=O)N1CCN(C(=O)Nc2cc(C)on2)CC1 | 656486 | [C][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][C][Ring1][#C] | N13CCN4CC1.c17cc(C)on1.C6C3=O.C45=O.CO6.N57 |
O=C(NC(c1ccccc1)c1ccc2nc[nH]c2c1)c1cccnc1 | 238579 | [O][=C][Branch2][Ring1][#Branch2][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1] | c17ccc2nc[nH]c2c1.c16ccccc1.c15cccnc1.O=C35.C467.N34 |
COC(=O)C(C)n1c(=O)c2ccccc2c2cc(N)ccc21 | 1705371 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Ring1][S] | n14c(=O)c2ccccc2c2cc(N)ccc21.C3(=O)C4C.CO3 |
CCOc1cccc(-c2cc(CC#N)c(COC)o2)c1 | 1144432 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][=C][C][Branch1][Ring2][C][C][#N][=C][Branch1][Ring2][C][O][C][O][Ring1][O][=C][Ring1][P] | c15cccc8c1.c18cc7c6o1.C7C#N.CC3.O35.C46.O4C |
O=C(Nc1ccccc1)C1CCN(C(=O)C2CC2)CC1 | 150164 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O] | C16CCN4CC1.c15ccccc1.O=C36.C47=O.C17CC1.N35 |
CC1CC1CNC(=O)C1CCN(c2ncccn2)CC1 | 1834782 | [C][C][C][C][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | C16CCN5CC1.c15ncccn1.CC1CC17.C36=O.C47.N34 |
Cc1cc(CNC(=O)CC(C)(C)c2ccccc2)c(C)o1 | 1072708 | [C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][O][Ring2][Ring1][Ring2] | Cc1cc5c(C)o1.C3(=O)CC6(C)C.c16ccccc1.C45.N34 |
Cc1nc(COc2ccc(C(=O)NCc3ccco3)cc2)no1 | 598835 | [C][C][=N][C][Branch2][Ring1][#Branch2][C][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][#C][=N][O][Ring2][Ring1][=Branch1] | c16ccc8cc1.Cc1nc9no1.c1%10ccco1.C48=O.C59.O56.N47.C7%10 |
O=C(NCCCO)c1ccc(OC(F)(F)F)cc1 | 458165 | [O][=C][Branch1][=Branch1][N][C][C][C][O][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | c15ccc3cc1.O3C(F)(F)F.C4CCO.O=C25.N24 |
Cc1cc(NC(=O)CNC(=O)c2ccc(N)cc2)no1 | 306750 | [C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=N][O][Ring2][Ring1][Ring1] | c17ccc(N)cc1.Cc1cc6no1.C3(=O)C5.C47=O.N36.N45 |
COc1ccc(C(O)CCNc2cccc(C#N)c2)cc1 | 1663250 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][O][C][C][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | c15cccc(C#N)c1.c13ccc6cc1.C6(O)CC4.CO3.N45 |
CC(C)CCSc1n[nH]c(=O)n1CC1CCCO1 | 815853 | [C][C][Branch1][C][C][C][C][S][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][C][C][O][Ring1][Branch1] | c15n[nH]c(=O)n13.CC(C)CC2.C14CCCO1.S25.C34 |
Cc1nc(C)c(CC(=O)Nc2ccc(-n3ccnc3)cc2)c(=O)[nH]1 | 568520 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][NH1][Ring2][Ring1][#Branch1] | Cc1nc(C)c6c(=O)[nH]1.c15ccc7cc1.n17ccnc1.C6C4=O.N45 |
COc1ccc(NC(=O)Nc2cnn(CC(F)F)c2)c(Cl)c1 | 1875548 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Ring1][=Branch2][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring2] | c15ccc6c(Cl)c1.c17cnn8c1.C8C(F)F.C34=O.CO5.N36.N47 |
COc1ccc(CCC(=O)NCC(C)(C)c2ccncc2)cc1F | 1413145 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][F] | c14ccc6cc1F.c17ccncc1.C6CC3=O.C5C7(C)C.CO4.N35 |
CCc1cc(C(=O)N2CC=C(c3ccc(F)cc3)CC2)cc(=O)[nH]1 | 1572804 | [C][C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][=C][C][=Branch1][C][=O][NH1][Ring2][Ring1][=Branch1] | N14CC=C(c2ccc(F)cc2)CC1.c16cc5cc(=O)[nH]1.C45=O.CC6 |
CCN(CC(F)(F)F)C(=O)CCc1cccs1 | 1555367 | [C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][C][C][=C][C][=C][S][Ring1][Branch1] | C4C(F)(F)F.C2(=O)CC5.c15cccs1.N234.CC3 |
CCCOc1ccc2c(c1)CCNC2c1ccnc(OC)c1 | 1528801 | [C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][C][Ring1][#Branch1][C][=C][C][=N][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] | c15ccc2c(c1)CCNC2c1ccnc4c1.CCC3.O35.O4C |
CCCn1cc(NC(=O)C(C)Oc2ccc(F)c(F)c2)ccc1=O | 808026 | [C][C][C][N][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][C][Ring2][Ring1][Ring2][=O] | n17cc6ccc1=O.c15ccc(F)c(F)c1.C3(=O)C4C.CCC7.N36.O45 |
COc1cccc(OCCNC(=O)Nc2cc(OC)ccc2F)c1 | 1905351 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][O][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][F][=C][Ring2][Ring1][=Branch1] | c1%10cc8ccc1F.c16cccc7c1.C5C9.C34=O.CO6.O57.N39.N4%10.O8C |
Cc1cc(C)cc(CNC(C)(CC(C)C)C(N)=O)c1 | 1152089 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][Branch1][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][N][=O][=C][Ring2][Ring1][C] | C3(C)(CC(C)C)C(N)=O.Cc1cc4cc(C)c1.C24.N23 |
Cc1cc(F)ccc1NC(=O)c1cccnc1N(C)C | 419089 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C] | Cc1cc(F)ccc14.c15cccnc13.C25=O.N3(C)C.N24 |
CCOc1ccccc1OC1CCN(C(=O)c2cnns2)CC1 | 761627 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][N][=N][S][Ring1][Branch1][C][C][Ring1][=N] | c16ccccc17.C15CCN3CC1.c18cnns1.C38=O.CC4.O46.O57 |
CCn1cc(CNc2ncnc3c2NC(=O)CN3)c(C)n1 | 548972 | [C][C][N][C][=C][Branch2][Ring1][Ring2][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][Ring1][#Branch1][C][Branch1][C][C][=N][Ring2][Ring1][Ring1] | c15ncnc2c1NC(=O)CN2.n16cc7c(C)n1.CC6.C47.N45 |
N#Cc1ccc(OCCNC(=O)N2CCN(CC(F)F)CC2)cc1 | 1213488 | [N][#C][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1] | N#Cc1ccc6cc1.N14CCN8CC1.C8C(F)F.C5C7.C34=O.O56.N37 |
CCCOc1ccccc1NC(=O)c1cc2c([nH]c1=O)CCCC2 | 922288 | [C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][NH1][C][Ring1][=Branch1][=O][C][C][C][C][Ring1][=Branch2] | c17cc2c([nH]c1=O)CCCC2.c15ccccc16.CCC4.C37=O.O45.N36 |
Cc1c(Cl)cc(NC(=O)NCc2cnn(C)c2C)cc1Cl | 1388436 | [C][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring1][Cl] | Cc1c(Cl)cc6cc1Cl.c17cnn(C)c1C.C34=O.N36.N45.C57 |
CCOC(=O)C(NCC(F)(F)F)c1cccc(O)c1 | 497252 | [C][C][O][C][=Branch1][C][=O][C][Branch1][O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | c16cccc(O)c1.C2(=O)C46.C5C(F)(F)F.CC3.O23.N45 |
Cc1[nH]c(C(=O)NC2CCCC2)c(C)c1S(=O)(=O)N1CCCC1 | 463778 | [C][C][NH1][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=C][Branch1][C][C][C][=Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | Cc1[nH]c6c(C)c1S4(=O)=O.C15CCCC1.N14CCCC1.C36=O.N35 |
CCCn1nccc1NC(=O)c1cc(=O)[nH]c2ccc(Cl)cc12 | 953496 | [C][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][N][Ring1][#Branch1] | c15cc(=O)[nH]c2ccc(Cl)cc12.n16nccc14.CCC6.C35=O.N34 |
CNS(=O)(=O)c1ccc(-n2cccn2)c(N)c1 | 462044 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Branch1][C][N][=C][Ring1][N] | S3(=O)(=O)c1ccc4c(N)c1.n14cccn1.CN3 |
Cc1cnn(CC2CCCN2C(=O)C2CC2c2cccc(F)c2)c1 | 990679 | [C][C][C][=N][N][Branch2][Ring1][=N][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Ring2][Ring1][#Branch1] | c17cccc(F)c1.Cc1cnn5c1.C16CCCN13.C14CC17.C34=O.C56 |
C#CCNC(=O)CSc1ncc(-c2ccc(F)cc2)[nH]1 | 300868 | [C][#C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][Ring1][N] | c17ccc(F)cc1.c16ncc7[nH]1.C3(=O)C5.C#CC4.N34.S56 |
COC(=O)N1CCC(NC(=O)C2CCCO2)CC1 | 668443 | [C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][=C] | N14CCC6CC1.C17CCCO1.C34=O.C57=O.CO3.N56 |
O=C(CCCc1c[nH]c2ccccc12)Nc1nc[nH]n1 | 363223 | [O][=C][Branch1][P][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][N][=C][NH1][N][=Ring1][Branch1] | c15c[nH]c2ccccc12.O=C3CCC5.c14nc[nH]n1.N34 |
Cc1cc(C)n(-c2ccc(NC(=O)c3cccc4cn[nH]c34)cn2)n1 | 1630781 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][=N][Ring2][Ring1][C][N][=Ring2][Ring1][Branch2] | c17cccc2cn[nH]c12.Cc1cc(C)n8n1.c18ccc6cn1.C57=O.N56 |
O=C(Nc1cccnc1)c1scc2c1CCCC2 | 1585641 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][S][C][=C][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1] | c15scc2c1CCCC2.c14cccnc1.O=C35.N34 |
CN1C(=O)C(O)(CC(=O)c2ccncc2)c2ccccc21 | 5335 | [C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | CN1C(=O)C(O)(CC3=O)c2ccccc21.c13ccncc1 |
CCOc1ccccc1OCc1noc(-c2cccs2)n1 | 907053 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2] | c15ccccc16.c17noc8n1.c18cccs1.CC3.O35.O46.C47 |
N#Cc1ccc(N2CCC(Sc3ccc(O)cc3)C2=O)cc1 | 856384 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][C][Branch1][=N][S][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Ring2] | N#Cc1ccc4cc1.N14CCC5C1=O.c16ccc(O)cc1.S56 |
CCNC(=O)N1CCN(c2ncnc3sc(C)c(C)c23)CC1 | 1534173 | [C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=N][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][Ring1][O][=Ring1][#Branch1][C][C][Ring1][P] | c17ncnc2sc(C)c(C)c12.N15CCN7CC1.C45=O.CC6.N46 |
CCC(Oc1cccc(C)c1)C(=O)Nc1cnc2onc(C)c2c1 | 1925258 | [C][C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][O][N][=C][Branch1][C][C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c16cnc2onc(C)c2c1.c15cccc(C)c1.CCC4C3=O.O45.N36 |
COC(=O)C1CCN(C(=O)C(C)Sc2ccc(Cl)cc2)CC1 | 207522 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C] | C16CCN4CC1.c17ccc(Cl)cc1.C4(=O)C5C.C36=O.CO3.S57 |
Cc1cc(N)c2ccnc(C(=O)Nc3cc(F)ccc3F)c2c1 | 1530599 | [C][C][=C][C][Branch1][C][N][=C][C][=C][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][Ring1][P][=C][Ring2][Ring1][=Branch1] | Cc1cc(N)c2ccnc6c2c1.c15cc(F)ccc1F.C46=O.N45 |
COCCN(Cc1ccncc1)Cc1cccs1 | 754903 | [C][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][=C][C][=C][S][Ring1][Branch1] | c17ccncc1.c16cccs1.C2C3.N345.CO2.C47.C56 |
CCOCCCC(=O)Nc1ccc(F)c(C#N)c1 | 1194107 | [C][C][O][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2] | c15ccc(F)c(C#N)c1.C4CCC2=O.CC3.O34.N25 |
CCN(CC1CCOC1)C(=O)c1ccc(=O)n(Cc2ccccc2)n1 | 1832088 | [C][C][N][Branch1][=Branch2][C][C][C][C][O][C][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=C] | c16ccc(=O)n7n1.c19ccccc1.C18CCOC1.N345.C36=O.CC4.C58.C79 |
CCCCNC(=O)C1(c2ccc(NC(C)=O)cc2)CC1 | 858156 | [C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][C][Ring1][=N] | c18ccc6cc1.CCCC5.C178CC1.C37=O.C4(C)=O.N35.N46 |
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