SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(NCc1cccc(-c2nccs2)c1)c1cc(C2CC2)on1 | 1901893 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][N][=Ring1][Branch2] | c16cccc8c1.c15cc7on1.c18nccs1.O=C35.C17CC1.N34.C46 |
COc1ccc(F)cc1C(C)NC(=O)Nc1cc(C)nn1C | 603675 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C] | c14ccc(F)cc17.c16cc(C)nn1C.C57C.C23=O.CO4.N25.N36 |
CC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 | 155503 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][P] | c15ccc(S3(=O)=O)cc1.c14ccc(F)cc1.CC5=O.N34 |
Cc1ccc(Cl)cc1-n1cc2c(c(C#N)c1=O)CCCC2 | 712122 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][C][=Branch1][#Branch2][=C][Branch1][Ring1][C][#N][C][Ring1][Branch2][=O][C][C][C][C][Ring1][O] | n13cc2c(c(C#N)c1=O)CCCC2.Cc1ccc(Cl)cc13 |
Cc1ccc(NC(=O)C(C)C)cc1NC(=O)NC(C)(C)CO | 1219957 | [C][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][N][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][O] | Cc1ccc6cc17.C2(=O)C(C)C.C5(C)(C)CO.C34=O.N26.N37.N45 |
CC(=O)Nc1ccc(F)c(NC(=O)c2ccoc2C)c1 | 436138 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][=C][Ring1][S] | c15ccc(F)c6c1.c17ccoc1C.CC3=O.C47=O.N35.N46 |
CCC(C)n1ncc(C(=O)N=c2[nH]c3ccccc3[nH]2)c1C1CC1 | 1733133 | [C][C][C][Branch1][C][C][N][N][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring1][P][C][C][C][Ring1][Ring1] | C4(=O)N=c1[nH]c2ccccc2[nH]1.n15ncc4c16.CCC5C.C16CC1 |
COc1ccc(S(=O)(=O)N2CCOC3C(OC)CCC32)cc1 | 1489849 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Branch1][Ring1][O][C][C][C][C][Ring1][#Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c15ccc(S6(=O)=O)cc1.N16CCOC2C4CCC21.CO5.O4C |
CC(c1ccc(F)cc1)N(C)C(=O)c1cccc(N2CCCC2=O)c1 | 390461 | [C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N] | c16ccc(F)cc1.c15cccc7c1.N17CCCC1=O.CC46.N34C.C35=O |
CCOC(=O)CC1COc2ccc3c(c21)OCO3 | 120830 | [C][C][O][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][Ring1][=Branch2][O][C][O][Ring1][=Branch1] | C4(=O)CC1COc2ccc3c(c21)OCO3.CC5.O45 |
CC(C)N(C)c1cccc(NC(=O)NCc2cc(Cl)ccn2)c1 | 1435855 | [C][C][Branch1][C][C][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1][=C][Ring2][Ring1][C] | c17cccc8c1.c19cc(Cl)ccn1.CC5C.N57C.C34=O.N38.N46.C69 |
CCCS(=O)(=O)c1ccc(NC(C)CO)cc1 | 465773 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][Branch1][C][C][C][O][C][=C][Ring1][O] | CCCS(=O)(=O)c1ccc3cc1.C2(C)CO.N23 |
Cc1ccnc(NC(=O)c2ccc(Cl)cc2N)c1 | 316206 | [C][C][=C][C][=N][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring1][P] | c15ccc(Cl)cc1N.Cc1ccnc4c1.C35=O.N34 |
Cc1ccc(C(=O)NC2CC2)cc1NC(=O)N(C)CCC(C)C | 772998 | [C][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][N][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][C][C] | Cc1ccc9cc17.C6CC(C)C.C39=O.C18CC1.C45=O.N56C.N38.N47 |
Cc1cc(NC(=O)C2CC2)sc1C(=O)N1CCNC(=O)C1 | 1801157 | [C][C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][S][C][=Ring1][O][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1] | Cc1cc5sc16.N14CCNC(=O)C1.C37=O.C17CC1.C46=O.N35 |
COc1ccc(C)cc1C(C)NC(=O)c1nc2nccc(C)n2n1 | 297589 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][Branch1][C][C][N][Ring1][#Branch1][N][=Ring1][#Branch2] | c16nc2nccc(C)n2n1.c14ccc(C)cc17.C57C.C36=O.CO4.N35 |
COc1ccc(CN(C(=O)CNC(=O)c2cccnc2)C2CC2)cc1 | 1329249 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch1] | c15ccc%10cc1.c19cccnc1.C3(=O)C7.N368.C49=O.C18CC1.CO5.C6%10.N47 |
CN(C)C(=O)NCc1nc(-c2cccc(F)c2)c(-c2ccccn2)[nH]1 | 919564 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][NH1][Ring2][Ring1][C] | c16nc8c7[nH]1.c18cccc(F)c1.c17ccccn1.CN3C.C34=O.N45.C56 |
Cc1cnc2c(S(=O)(=O)N3CCNC(=O)CC3)cccc2c1 | 573567 | [C][C][=C][N][=C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][Ring1][Branch2][=C][C][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1] | Cc1cnc2c(S4(=O)=O)cccc2c1.N14CCNC(=O)CC1 |
COCCN(Cc1cccnc1)C(=O)c1cc(=O)n(C)c(=O)n1C | 1935048 | [C][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | c16cc(=O)n(C)c(=O)n1C.c17cccnc1.C3C4.N245.C26=O.CO3.C57 |
CCCOc1ccccc1NC(=O)c1ccc(N2CCCC2=O)cc1 | 191876 | [C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N] | c15ccccc16.c17ccc8cc1.N18CCCC1=O.CCC4.C37=O.O45.N36 |
Fc1ccc(CN2CCNc3cc(F)ccc32)cc1 | 1134520 | [F][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][C][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][O][C][=C][Ring2][Ring1][C] | N14CCNc2cc(F)ccc21.Fc1ccc5cc1.C45 |
Cc1nc(C)n(C2CCCN(C(=O)c3cnc(C)s3)C2)n1 | 1010863 | [C][C][N][=C][Branch1][C][C][N][Branch2][Ring1][=Branch2][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][Ring1][=C][N][=Ring2][Ring1][Ring2] | Cc1nc(C)n6n1.C16CCCN4C1.c15cnc(C)s1.C45=O |
Cc1nn(C)c(C)c1CN(C(=O)c1cc2ncccn2n1)C1CC1 | 911388 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][C][C][Ring1][Ring1] | c16cc2ncccn2n1.Cc1nn(C)c(C)c17.N345.C36=O.C15CC1.C47 |
O=C(CN1CCN(Cc2ccc(F)cc2)C1=O)NC1CC1 | 1574660 | [O][=C][Branch2][Ring1][Branch2][C][N][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N][=O][N][C][C][C][Ring1][Ring1] | N15CCN6C1=O.c17ccc(F)cc1.O=C3C5.C14CC1.C67.N34 |
CC(=O)c1c[nH]c(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c1 | 242617 | [C][C][=Branch1][C][=O][C][=C][NH1][C][Branch2][Ring1][N][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][Ring2][Ring1][=Branch1] | N15CC(=O)Nc2ccccc21.c18c[nH]c7c1.C6C5=O.CC8=O.C47=O.O46 |
COc1cc(C(=O)N2CCOC(C)C2)cc(OC)c1OC | 124231 | [C][O][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][C][Ring1][#Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring1][P][O][C] | c14cc7cc5c16.N13CCOC(C)C1.C37=O.CO4.O5C.O6C |
COCCNC(=O)NC1(c2ccc(Br)cc2)CC1 | 699975 | [C][O][C][C][N][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2] | c18ccc(Br)cc1.C178CC1.C5C6.C34=O.CO5.N36.N47 |
Cc1nnc(CN(C(=O)c2ccn(C3CCCC3)n2)C(C)(C)C)o1 | 1467098 | [C][C][=N][N][=C][Branch2][Ring2][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][=Ring1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][O][Ring2][Ring1][#Branch1] | Cc1nnc8o1.c17ccn9n1.C19CCCC1.C6(C)(C)C.N456.C47=O.C58 |
Cc1cnc(C(=O)NCCCNC(=O)c2cccc(F)c2)cn1 | 1200321 | [C][C][=C][N][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][=Branch1] | Cc1cnc7cn1.c18cccc(F)c1.C5CC6.C37=O.C48=O.N35.N46 |
CN1CCC(C(=O)N(C)c2nc3ccccc3s2)CC1=O | 592619 | [C][N][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring2][Ring1][Ring1][=O] | c15nc2ccccc2s1.CN1CCC6CC1=O.C46=O.N45C |
O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)NCc1ccccn1 | 1861750 | [O][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c17ccc9cc1.c19ccccc1.c18ccccn1.O=C3C5.C47=O.N45.N36.C68 |
CCN(CC1CCCO1)C(=O)c1ccc(C)c(Br)c1 | 132780 | [C][C][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Br][=C][Ring1][Branch2] | c15ccc(C)c(Br)c1.C16CCCO1.N234.C25=O.CC3.C46 |
CC1CCCN(C(=O)Nc2ccc(C(=O)NC3CCOCC3)cc2)C1 | 1277387 | [C][C][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][Ring2][Ring1][Branch2] | CC1CCCN4C1.c17ccc9cc1.C18CCOCC1.C45=O.C69=O.N57.N68 |
CC1CC(C)CN(C(=O)CSc2nnc(-c3ccco3)o2)C1 | 58053 | [C][C][C][C][Branch1][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][#Branch2][C][Ring2][Ring1][Branch1] | CC1CC(C)CN4C1.c16nnc7o1.c17ccco1.C4(=O)C5.S56 |
CSc1ccc(-c2nc(C)c(C(C)=O)n2O)cc1 | 30677 | [C][S][C][=C][C][=C][Branch2][Ring1][Ring1][C][=N][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][N][Ring1][=Branch2][O][C][=C][Ring1][S] | c15nc(C)c3n1O.c14ccc5cc1.C3(C)=O.CS4 |
Cn1cnc(CNC(=O)c2cc3cc(F)ccc3[nH]2)n1 | 1414425 | [C][N][C][=N][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][=N][Ring2][Ring1][Ring1] | c16cc2cc(F)ccc2[nH]1.Cn1cnc7n1.C46=O.C57.N45 |
CC1CS(=O)(=O)N(Cc2ccc(F)cc2)C1=O | 786688 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][#C][=O] | CC1CS(=O)(=O)N3C1=O.c14ccc(F)cc1.C34 |
Cc1ccccc1OC(=O)Cn1cc(C(F)(F)F)ccc1=O | 1876199 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][Ring1][#Branch2][=O] | n14cc5ccc1=O.Cc1ccccc13.C2(=O)C4.C5(F)(F)F.O23 |
CCN(C)C(=O)CCSc1ccc(Br)cc1 | 862977 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c15ccc(Br)cc1.C2(=O)CC4.N23C.CC3.S45 |
CC1(C)OCC(COC(=O)c2cc(F)ccc2F)O1 | 1725443 | [C][C][Branch1][C][C][O][C][C][Branch2][Ring1][Ring1][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][O][Ring2][Ring1][C] | c15cc(F)ccc1F.CC1(C)OCC6O1.C35=O.C46.O34 |
COc1cc(OC)cc(C2CCN(Cc3nnc(C)o3)C2)c1 | 1262149 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][Branch1][C][C][C][N][Branch1][N][C][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][C][Ring1][N][=C][Ring2][Ring1][Ring2] | c14cc5cc8c1.C18CCN6C1.c17nnc(C)o1.CO4.O5C.C67 |
Cc1c(C(=O)N2CCOCC2C2CC2)cnn1-c1ccccc1F | 1370078 | [C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=N][N][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Cc1c4cnn15.N13CCOCC16.c15ccccc1F.C34=O.C16CC1 |
CC1CCCC1NC(=O)NC1CCCN(c2ccccc2F)C1=O | 1391913 | [C][C][C][C][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=N][=O] | C16CCCN7C1=O.c17ccccc1F.CC1CCCC15.C34=O.N35.N46 |
CCOc1ccc(C=Cc2ccn(CCO)c(=O)c2)cc1 | 793551 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][C][=C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][=Ring1][#Branch2][C][=C][Ring2][Ring1][C] | C=5c1ccn6c(=O)c1.c14ccc(C=5)cc1.C6CO.CC3.O34 |
CCCSc1nnc(-c2ccncc2)n1C1CC1 | 1702288 | [C][C][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][C][Ring1][Ring1] | c15nnc6n14.c16ccncc1.CCC3.C14CC1.S35 |
CC(C#N)CN(C)C(=O)c1cn(C)c2ccccc12 | 689766 | [C][C][Branch1][Ring1][C][#N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c15cn(C)c2ccccc12.CC(C#N)C4.N34C.C35=O |
COc1ccc(-c2csc(N3CCOCC3)n2)cc1F | 194335 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=C][S][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring1][P][F] | c14ccc6cc1F.c16csc5n1.N15CCOCC1.CO4 |
Cc1ccc(C(=O)OCc2cccc(C(N)=O)c2)cc1F | 631750 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][F] | Cc1ccc5cc1F.c17cccc6c1.C35=O.C6(N)=O.O34.C47 |
CCc1nc2[nH]c(-c3ccccc3Cl)cc(=O)n2n1 | 205539 | [C][C][C][N][=C][NH1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][C][=Branch1][C][=O][N][Ring1][=C][N][=Ring1][P] | c14nc2[nH]c5cc(=O)n2n1.c15ccccc1Cl.CC4 |
CCOC(=O)CSc1nc2nccc(-c3ccccn3)n2n1 | 1035291 | [C][C][O][C][=Branch1][C][=O][C][S][C][N][=C][N][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Ring1][N][N][=Ring1][#C] | c17nc2nccc8n2n1.c18ccccn1.C4(=O)C6.CC5.O45.S67 |
O=C(c1ccncc1)N1CCCC(c2ncncc2-c2ccncc2)C1 | 222054 | [O][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][C][Branch1][P][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C] | N13CCCC5C1.c15ncncc16.c14ccncc1.c16ccncc1.O=C34 |
O=C(c1ccc(F)cc1)N1CCOC(COc2ccc(F)cc2)C1 | 1520070 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][O][C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][#C] | c16ccc(F)cc1.N13CCOC7C1.c15ccc(F)cc1.O=C36.C47.O45 |
Cc1nc(CC(=O)N2CCCC(OCc3ccccn3)C2)cs1 | 1033591 | [C][C][=N][C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C][=C][S][Ring2][Ring1][=Branch1] | N14CCCC6C1.Cc1nc7cs1.c18ccccn1.C7C4=O.O56.C58 |
Cc1oc(-c2cccs2)nc1C(=O)OC(C)C(=O)N(C)C | 621390 | [C][C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=Ring1][#Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C] | Cc1oc7nc16.c17cccs1.C5(C)C4=O.C36=O.N4(C)C.O35 |
CC(C)C(=O)N1CCCC1C(=O)OCCOc1ccc(C#N)cc1 | 1226569 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c16ccc(C#N)cc1.N13CCCC17.CC(C)C3=O.C27=O.C4C5.O24.O56 |
CCOC(=O)CN(C(=O)Cc1ccccn1)C1CC1 | 575407 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c17ccccn1.C2(=O)C5.C3(=O)C7.N356.C16CC1.CC4.O24 |
CCc1cc(N)c2oc(C(=O)NCC(C)O)cc(=O)c2c1 | 1132598 | [C][C][C][=C][C][Branch1][C][N][=C][O][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][=C][C][=Branch1][C][=O][C][Ring1][=C][=C][Ring2][Ring1][Ring1] | c16cc(N)c2oc5cc(=O)c2c1.C4C(C)O.C35=O.CC6.N34 |
COc1ccc(-c2ccc(CO)c(=O)n2C(C)C)cc1Cl | 1250458 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][Ring1][=Branch2][C][Branch1][C][C][C][C][=C][Ring2][Ring1][C][Cl] | c16ccc5c(=O)n14.c13ccc6cc1Cl.C4(C)C.CO3.C5O |
Cc1cc(C)n2c(CN3CCN(c4cnn(C)c4)C(=O)C3)cnc2n1 | 1444678 | [C][C][C][=C][Branch1][C][C][N][C][Branch2][Ring1][=Branch2][C][N][C][C][N][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][=N][=C][N][=C][Ring2][Ring1][Ring1][N][=Ring2][Ring1][Branch2] | Cc1cc(C)n2c6cnc2n1.N15CCN7C(=O)C1.c17cnn(C)c1.C56 |
Nc1ccc(NC(=O)Cn2cccn2)c(Cl)c1 | 353045 | [N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=C][C][=N][Ring1][Branch1][C][Branch1][C][Cl][=C][Ring1][S] | Nc1ccc4c(Cl)c1.n15cccn1.C3(=O)C5.N34 |
CCS(=O)(=O)NCCSc1nnc(-c2ccc(C)cc2)n1N | 921990 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][S][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Ring1][N][N] | c16nnc7n1N.c17ccc(C)cc1.CCS5(=O)=O.C3C4.N35.S46 |
Cc1cc(F)ccc1N1CCCC(Nc2nccn3cnnc23)C1=O | 1457843 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][C][C][C][Branch1][#C][N][C][=N][C][=C][N][C][=N][N][=C][Ring1][=Branch2][Ring1][Branch1][C][Ring1][S][=O] | c14nccn2cnnc12.Cc1cc(F)ccc16.N16CCCC5C1=O.N45 |
COC(=O)C(C)N(c1ccc(C)cc1)S(C)(=O)=O | 37245 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c15ccc(C)cc1.C2(=O)C3C.S4(C)(=O)=O.N345.CO2 |
COCC(C)C(=O)NC(CC(F)(F)F)c1ccc(F)cc1 | 1431838 | [C][O][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C45CC(F)(F)F.c15ccc(F)cc1.C3C(C)C2=O.CO3.N24 |
Cc1ccc([S+]([O-])C(C)C(=O)Nc2cc(C)ccc2C)nc1 | 1188201 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][S+1][Branch1][C][O-1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][N][=C][Ring2][Ring1][Branch1] | Cc1ccc([S+]([O-])C(C)C3=O)nc1.c14cc(C)ccc1C.N34 |
CCOc1cc2c(cc1O)C(c1ncccn1)NCC2 | 1268046 | [C][C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][N][C][C][Ring1][#C] | c14cc2c(cc1O)C(c1ncccn1)NCC2.CC3.O34 |
CCn1nnnc1SCC(=O)Nc1ccc(F)cc1 | 1587451 | [C][C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccc(F)cc1.n15nnnc16.C3C2=O.CC5.S36.N24 |
O=C(NC1CNCc2ccccc21)c1cccnc1 | 1256476 | [O][=C][Branch1][S][N][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1] | N3C1CNCc2ccccc21.c14cccnc1.O=C34 |
CCN(CCC#N)C(=O)CNc1ccc(-c2ccccc2)cc1 | 1312753 | [C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N] | c17ccc8cc1.c18ccccc1.C5CC#N.C3(=O)C6.N345.CC4.N67 |
CC(C)(C)CCC(=O)N(CC(F)(F)F)c1ccccn1 | 1180555 | [C][C][Branch1][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=N][Ring1][=Branch1] | CC(C)(C)CCC2=O.c14ccccn1.C3C(F)(F)F.N234 |
C=CC1CCN(C(=O)NCc2cccnc2-n2ccnc2C)CC1 | 1455893 | [C][=C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][C][C][C][Ring2][Ring1][=Branch1] | C=CC1CCN3CC1.c16cccnc17.n17ccnc1C.C34=O.N45.C56 |
CCC(=O)Nc1nnc(Cc2ccc(C(C)C)cc2)o1 | 1637802 | [C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][O][Ring1][#C] | c16ccc7cc1.c14nnc5o1.CCC3=O.C7(C)C.N34.C56 |
CCN(CC1CCOC1)C(=O)c1nn(-c2ccccc2)c2c1CCC2 | 652167 | [C][C][N][Branch1][=Branch2][C][C][C][C][O][C][Ring1][Branch1][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][C][C][Ring1][Branch1] | c16nn8c2c1CCC2.c18ccccc1.C17CCOC1.N345.C36=O.CC4.C57 |
Cc1nc(CNC(=O)CN(C)c2ccc(Cl)cn2)cs1 | 1833800 | [C][C][=N][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][S][Ring2][Ring1][Ring1] | c16ccc(Cl)cn1.Cc1nc7cs1.C3(=O)C5.N56C.C47.N34 |
CN(C(=O)C1CCOC1)c1ncc(Cl)cc1Cl | 1482397 | [C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][O][C][Ring1][Branch1][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c13ncc(Cl)cc1Cl.C14CCOC1.CN23.C24=O |
CCC(CC1CCCC1)C(=O)Nc1cnccc1OC | 1071236 | [C][C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][Ring1][=Branch1][O][C] | CCC(C5)C2=O.c14cnccc13.C15CCCC1.N24.O3C |
CCc1noc(CC)c1CNC(=O)Nc1ccc(C(C)=O)cc1 | 1905030 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2] | c17noc8c19.c15ccc6cc1.C23=O.C6(C)=O.CC7.C8C.C49.N24.N35 |
CCC(CC)(C(=O)NCc1nc(C)sc1C)c1ccccc1 | 1317605 | [C][C][C][Branch1][Ring1][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CCC5(CC)C2=O.c14nc(C)sc1C.c15ccccc1.N23.C34 |
CN(Cc1cccc(C(F)(F)F)c1)C(=O)C1CC=CC1 | 1713969 | [C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1] | c15cccc6c1.C14CC=CC1.C6(F)(F)F.CN23.C24=O.C35 |
CCOc1ncccc1-c1nc(C2CCCC2)n[nH]1 | 1752112 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][NH1][Ring1][#Branch2] | c14ncccc16.c16nc5n[nH]1.C15CCCC1.CC3.O34 |
CC(C)NC(=O)Nc1ccccc1Cc1nc(-c2cccnc2)no1 | 1524322 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O] | c16ccccc18.c17nc9no1.c19cccnc1.CC5C.C34=O.N35.N46.C78 |
NC(=O)CSc1nccn1-c1ccc(F)c(F)c1 | 787521 | [N][C][=Branch1][C][=O][C][S][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c13ccc(F)c(F)c1.c14nccn13.NC(=O)C2.S24 |
CC1Oc2ccccc2OC1C(=O)OCC(=O)NC1CCCC1 | 210307 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | CC1Oc2ccccc2OC17.C16CCCC1.C5C4=O.C37=O.O35.N46 |
Cc1nc(C(=O)Nc2ccn(C)n2)nn1-c1ccccc1C(C)C | 810517 | [C][C][=N][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][=N][N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C] | Cc1nc5nn17.c17ccccc16.c14ccn(C)n1.C35=O.C6(C)C.N34 |
Cn1cc(C(=O)N(Cc2cccs2)Cc2cccs2)cn1 | 372097 | [C][N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][=C][C][=C][S][Ring1][Branch1][C][=N][Ring2][Ring1][Ring2] | Cn1cc6cn1.c17cccs1.c18cccs1.C36=O.N345.C47.C58 |
CN(CCC#N)C(=O)Nc1ccc(Cl)c(Br)c1 | 1310885 | [C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Br][=C][Ring1][Branch2] | c15ccc(Cl)c(Br)c1.C4CC#N.CN24.C23=O.N35 |
CCNC(=O)CCSc1nc(SC)ns1 | 128806 | [C][C][N][C][=Branch1][C][=O][C][C][S][C][=N][C][Branch1][Ring1][S][C][=N][S][Ring1][#Branch1] | c15nc6ns1.C2(=O)CC4.CC3.N23.S45.S6C |
O=C(NC1CCCC1)C12CC1CCN2S(=O)(=O)c1ccccc1 | 1549011 | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S4(=O)(=O)c1ccccc1.C126CC1CCN24.C15CCCC1.O=C36.N35 |
C#CCN1C(=O)COc2cc(NCc3ccccc3F)ccc21 | 1677955 | [C][#C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][C][=C][Ring1][#C][Ring2][Ring1][Ring2] | C#CCN1C(=O)COc2cc5ccc21.c16ccccc1F.N45.C46 |
CN(CCCc1ccccc1)C(=O)c1ccc(N2CCOC2=O)cc1 | 1653554 | [C][N][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][C][=C][Ring1][N] | c15ccc7cc1.c16ccccc1.N17CCOC1=O.C4CC6.CN34.C35=O |
Cn1nccc1C(=O)NCc1ccc(S(N)(=O)=O)cc1 | 396209 | [C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c15ccc(S(N)(=O)=O)cc1.Cn1nccc14.C24=O.N23.C35 |
CS(=O)(=O)NC1CCN(C(=O)C2(c3ccccc3)CCC2)CC1 | 564292 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][C] | C16CCN4CC1.c18ccccc1.C178CCC1.CS5(=O)=O.C47=O.N56 |
Cc1ccc(CN(C)C(=O)C2COc3ccccc3C2)o1 | 437340 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][O][Ring2][Ring1][Ring2] | C16COc2ccccc2C1.Cc1ccc7o1.N45C.C46=O.C57 |
CCOCC1CCCN(C(=O)CCc2c(C)nn(C)c2C)C1 | 966467 | [C][C][O][C][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][Ring2][Ring1][C] | c17c(C)nn(C)c1C.C16CCCN3C1.C3(=O)CC7.CC4.O45.C56 |
CC(C)Oc1ccc(CCNC(=O)C2CC=CC2)cc1 | 1165692 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][C][=C][Ring1][S] | c15ccc8cc1.C17CC=CC1.CC4C.C8C6.C37=O.O45.N36 |
O=C1c2ccccc2NC(c2cccnc2)N1CCc1ccccc1 | 1778595 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][S][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1c2ccccc2NC5N13.c15cccnc1.c14ccccc1.C3C4 |
CC(C)N1CNc2c(c(=O)[nH]c(=O)n2Cc2ccccc2Cl)C1 | 1797916 | [C][C][Branch1][C][C][N][C][N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring2][Ring1][Ring2] | N13CNc2c(c(=O)[nH]c(=O)n24)C1.c15ccccc1Cl.CC3C.C45 |
C=CCn1nc(C)c(CCC(=O)NCC(=O)N2CCOCC2)c1C | 1012599 | [C][=C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][C] | n16nc(C)c7c1C.N14CCOCC1.C7CC3=O.C5C4=O.C=CC6.N35 |
CC(C)(C)c1ncc(C(=O)N2CCc3sccc3C2)s1 | 680079 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][S][Ring1][S] | N14CCc2sccc2C1.c16ncc5s1.CC6(C)C.C45=O |
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