SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(Nc1nncs1)C1CCN(C(=O)c2ccccc2)CC1 | 191402 | [O][=C][Branch1][=Branch2][N][C][=N][N][=C][S][Ring1][Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] | C16CCN4CC1.c17ccccc1.c15nncs1.O=C36.C47=O.N35 |
CN(Cc1nc2ccccc2s1)CC(O)c1ccccc1 | 380401 | [C][N][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15nc2ccccc2s1.c16ccccc1.C4C6O.CN34.C35 |
CSc1cc(C(F)(F)F)c(C(=O)Nc2c(C)cccc2C)cn1 | 4059 | [C][S][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][=N][Ring2][Ring1][Branch1] | c17cc6c5cn1.c14c(C)cccc1C.C6(F)(F)F.C35=O.CS7.N34 |
CNc1ncc(S(=O)(=O)NC2CCCC2)cc1Cl | 1238303 | [C][N][C][=N][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C][Cl] | c14ncc(S3(=O)=O)cc1Cl.C15CCCC1.CN4.N35 |
O=C(CCCc1cccs1)Nc1cc(Cl)ccc1-n1cncn1 | 468972 | [O][=C][Branch1][O][C][C][C][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=N][C][=N][Ring1][Branch1] | c13cc(Cl)ccc15.O=C2CCC4.c14cccs1.n15cncn1.N23 |
Cc1cc(C(=O)NCc2ccnc(OCc3ccccc3)c2)on1 | 623321 | [C][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][O][N][=Ring2][Ring1][#Branch1] | c19ccnc6c1.Cc1cc8on1.c1%10ccccc1.C48=O.N47.C79.O56.C5%10 |
CC(Sc1nccn1C)C(=O)NC1CCCCC1C | 129063 | [C][C][Branch1][#Branch2][S][C][=N][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C] | C14CCCCC1C.c15nccn1C.CC3C2=O.S35.N24 |
CCc1ccc(C(=O)N2CCCC2CC(=O)c2ccccc2)o1 | 1283885 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Branch1] | c17ccc4o1.N13CCCC16.c15ccccc1.C6C5=O.C34=O.CC7 |
CN(C(=O)CSc1nnnn1C1CC1)C1(C#N)CCC1 | 1686072 | [C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][Branch1][Ring1][C][#N][C][C][C][Ring1][=Branch1] | c16nnnn15.C13(C#N)CCC1.C2(=O)C4.CN23.C15CC1.S46 |
Cn1cc(C2CCCN2C(=O)CCCOCc2ccccc2)cn1 | 981644 | [C][N][C][=C][Branch2][Ring1][=Branch2][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][#Branch1] | Cn1cc7cn1.C17CCCN13.C3(=O)CCC4.c16ccccc1.O45.C56 |
O=C(Cn1cnnn1)NC(c1cccc(Cl)c1)c1ccccn1 | 1274879 | [O][=C][Branch1][=Branch2][C][N][C][=N][N][=N][Ring1][Branch1][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | c16cccc(Cl)c1.c15ccccn1.n14cnnn1.O=C2C4.C356.N23 |
Cc1ccc(CNC(=O)C(C)NC(=O)c2ccco2)cc1F | 1803924 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2][F] | Cc1ccc8cc1F.C3(=O)C6C.c17ccco1.C47=O.C58.N35.N46 |
CCc1nc2ccccc2n1CC(=O)N1CCOC2CCCC21 | 768796 | [C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][O][C][C][C][C][C][Ring1][Branch1][Ring1][=Branch2] | c15nc2ccccc2n14.N13CCOC2CCCC21.C4C3=O.CC5 |
O=C(NCc1ccccn1)c1cccc(NC(=O)c2ccco2)c1 | 156253 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C] | c18cccc6c1.c19ccccn1.c17ccco1.O=C38.C47=O.N35.C59.N46 |
COc1ccc(COc2ccc(Cl)cc2N)cc1OC | 314642 | [C][O][C][=C][C][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][Ring1][S][O][C] | c14ccc7cc16.c15ccc(Cl)cc1N.CO4.C37.O35.O6C |
CCCNC(=O)CCNC(=O)c1ccc(Cl)cc1OC | 687117 | [C][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C] | c17ccc(Cl)cc14.C2(=O)CC6.CCC5.C37=O.N25.N36.O4C |
O=C(NCc1ccccn1)Nc1ccc2[nH]nnc2c1 | 1362990 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][=C][C][=C][NH1][N][=N][C][Ring1][Branch1][=C][Ring1][=Branch2] | c16ccc2[nH]nnc2c1.c17ccccn1.O=C34.N35.C57.N46 |
CC(NC(=O)CN(C)S(C)(=O)=O)c1ccc2c(c1)OCCO2 | 615903 | [C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c17ccc2c(c1)OCCO2.C3(=O)C5.S6(C)(=O)=O.CC47.N56C.N34 |
CC(Sc1nnnn1C1CCOCC1)c1nc2ccccc2o1 | 1540047 | [C][C][Branch1][P][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][O][C][C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c14nc2ccccc2o1.c16nnnn15.C15CCOCC1.CC34.S36 |
COC(=O)CNC(=O)c1cccc(COc2cccc(F)c2)c1 | 1073885 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][#C] | c18cccc9c1.c16cccc(F)c1.C3(=O)C7.C48=O.CO3.N47.C59.O56 |
CCOC(=O)c1csc(NC(=O)c2ccc(SC)cc2)n1 | 93162 | [C][C][O][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][=N][Ring1][S] | c18ccc9cc1.c17csc6n1.C37=O.C48=O.CC5.O35.N46.S9C |
Cc1csc(C2CN(Cc3nnnn3C3CC3)CCO2)n1 | 885174 | [C][C][=C][S][C][Branch2][Ring1][Branch2][C][C][N][Branch1][=C][C][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][O][Ring1][#C][=N][Ring2][Ring1][Ring2] | C17CN4CCO1.Cc1csc7n1.c15nnnn16.C16CC1.C45 |
COc1ccc(-c2c(CO)nnn2-c2cccc(C)c2)cc1 | 1677608 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][Branch1][Ring1][C][O][N][=N][N][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | c13ccc6cc1.c16c4nnn15.c15cccc(C)c1.CO3.C4O |
COc1ccc(C)cc1CCNC(=O)c1ccc(CNC(C)=O)cc1 | 1043664 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][N][C][Branch1][C][C][=O][C][=C][Ring1][O] | c14ccc(C)cc18.c17ccc9cc1.C8C5.C27=O.C3(C)=O.CO4.N25.C69.N36 |
COc1ccc2c(=O)cc(C(=O)Nc3ccn(C)n3)oc2c1 | 539541 | [C][O][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][O][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c15ccc2c(=O)cc7oc2c1.c16ccn(C)n1.C47=O.CO5.N46 |
Cc1cc(C)cc(NC(=O)c2cc(-c3cccnc3)on2)c1 | 450035 | [C][C][=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][=C][Ring1][=Branch1][O][N][=Ring1][O][=C][Ring2][Ring1][Branch1] | Cc1cc5cc(C)c1.c16cc7on1.c17cccnc1.C46=O.N45 |
OCCCn1c(-c2cccs2)nc2cc3c(cc21)OCO3 | 1672643 | [O][C][C][C][N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][=C][O][C][O][Ring1][#Branch1] | n14c5nc2cc3c(cc21)OCO3.c15cccs1.OCCC4 |
CC(C)CC(C#N)NC(=O)c1ccc(F)c(F)c1F | 787705 | [C][C][Branch1][C][C][C][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F] | c14ccc(F)c(F)c1F.CC(C)CC3C#N.C24=O.N23 |
Cn1cnc(CNC(=O)N2CCC(Oc3ccccc3Cl)C2)n1 | 1410899 | [C][N][C][=N][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=N][=N][Ring2][Ring1][=Branch1] | c17ccccc1Cl.Cn1cnc9n1.N15CCC6C1.C45=O.C89.N48.O67 |
CS(=O)(=O)c1cccc(C(=O)N2CCCC3CCCCC32)c1 | 380589 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][C] | CS(=O)(=O)c1cccc5c1.N14CCCC2CCCCC21.C45=O |
Cc1nn(C)c2cn(C(C)C(=O)NCc3ccccn3)nc12 | 781447 | [C][C][=N][N][Branch1][C][C][C][=C][N][Branch2][Ring1][Ring1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring2][Ring1][Branch1][Ring1][P] | Cc1nn(C)c2cn6nc12.c17ccccn1.C6(C)C4=O.N45.C57 |
Cc1ccc(NC(=O)N(C)Cc2ccccc2)cc1S(C)(=O)=O | 1323411 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1ccc6cc1S(C)(=O)=O.c17ccccc1.C34=O.N45C.N36.C57 |
Cc1ccc(NCC2CCC=CO2)c2cccnc12 | 718151 | [C][C][=C][C][=C][Branch1][O][N][C][C][C][C][C][=C][O][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring2][Ring1][C][Ring1][=Branch1] | Cc1ccc4c2cccnc12.C15CCC=CO1.N34.C35 |
CNC(=O)C1CCCN(c2ccc(C#N)cc2F)C1 | 1200478 | [C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][F][C][Ring1][#C] | c14ccc(C#N)cc1F.C15CCCN4C1.C35=O.CN3 |
CCCCN1CC(C(=O)Nc2nc(C)cc(C)n2)CC1=O | 170957 | [C][C][C][C][N][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][C][Ring1][S][=O] | c14nc(C)cc(C)n1.N16CC5CC1=O.CCCC6.C35=O.N34 |
O=C(c1ccsc1)N1CCCN(c2nnc3ccccn23)CC1 | 877005 | [O][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][N][C][C][C][N][Branch1][=C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][S] | c15nnc2ccccn12.N14CCCN5CC1.c16ccsc1.O=C46 |
O=C(c1cc(Cl)c(Cl)c(Cl)c1)N1CCCC1 | 1675836 | [O][=C][Branch2][Ring1][C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][N][C][C][C][C][Ring1][Branch1] | c13cc(Cl)c(Cl)c(Cl)c1.N12CCCC1.O=C23 |
CCCCN1CC(C(=O)Nc2ccccc2C(C)C)CC1=O | 170916 | [C][C][C][C][N][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][P][=O] | N16CC5CC1=O.c14ccccc17.CCCC6.C35=O.C7(C)C.N34 |
CCN(Cc1ccoc1)C(=O)Nc1cnn(-c2ccccc2)c1 | 998950 | [C][C][N][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O] | c17cnn9c1.c19ccccc1.c18ccoc1.N356.C34=O.CC5.C68.N47 |
COc1c(Br)c(C(=O)NC2CC2)nn1C | 1752348 | [C][O][C][=C][Branch1][C][Br][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=N][N][Ring1][N][C] | c14c(Br)c6nn1C.C36=O.C15CC1.CO4.N35 |
CC(c1ccco1)N(C)C(=O)C1CN(Cc2ccccc2)CCO1 | 1180142 | [C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][=N] | C16CN5CCO1.c18ccccc1.c17ccco1.CC47.N34C.C36=O.C58 |
CCCc1nnc(NC(=O)Cc2c(C)nc3ccccc3c2C)s1 | 1778834 | [C][C][C][C][=N][N][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][C][S][Ring2][Ring1][Branch1] | c17c(C)nc2ccccc2c1C.c16nnc5s1.C4(=O)C7.CCC6.N45 |
C#CCOCC1CCCN(C(=O)Cc2cccc(OC)c2)C1 | 776630 | [C][#C][C][O][C][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring1][P] | C17CCCN3C1.c18cccc6c1.C3(=O)C8.C#CC4.O45.C57.O6C |
COCC(C)(C)C(=O)Nc1ccc(SC(F)F)nc1 | 1465037 | [C][O][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][S][C][Branch1][C][F][F][N][=C][Ring1][#Branch2] | C3C(C)(C)C2=O.c14ccc5nc1.S5C(F)F.CO3.N24 |
O=C(NCCCc1nc2ccccc2[nH]1)c1ccc2[nH]cnc2c1 | 213089 | [O][=C][Branch2][Ring1][C][N][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2] | c16nc2ccccc2[nH]1.c15ccc2[nH]cnc2c1.C4CC6.O=C35.N34 |
COc1ccc(-c2noc(C(C)NC(=O)c3cccc(F)c3)n2)cc1 | 1753596 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=N][O][C][Branch2][Ring1][Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c15ccc9cc1.c17cccc(F)c1.c19noc8n1.C68C.C47=O.CO5.N46 |
COCc1cccc(C(=O)OCc2nncn2C2CC2)c1 | 1908219 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][C] | c18cccc6c1.c17nncn19.C36=O.C19CC1.CO4.C48.O35.C57 |
CCN(CC)c1ccc(NC(=O)c2ccc3c(c2)COC3)cn1 | 858015 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][C][=N][Ring2][Ring1][C] | c19ccc2c(c1)COC2.c17ccc8cn1.N567.C49=O.CC5.C6C.N48 |
CCCNC(=O)C(C)NC(=O)Nc1cccc(F)c1F | 688363 | [C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F] | c17cccc(F)c1F.C2(=O)C6C.CCC5.C34=O.N25.N36.N47 |
COc1ccccc1CC(=O)N(C)CC(=O)Nc1c(C)cccc1C | 1601851 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C] | c16c(C)cccc1C.c14ccccc17.C7C2=O.C5C3=O.N25C.CO4.N36 |
CCc1ccc(CNC(=O)C(Cc2ccccc2)NC(N)=O)s1 | 1676102 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][N][=O][S][Ring2][Ring1][Branch1] | c17ccc8s1.C3(=O)C6C9.c19ccccc1.C4(N)=O.CC7.C58.N35.N46 |
CN(CC(C)(CO)CO)C(=O)Nc1cc(F)cc(F)c1 | 1379031 | [C][N][Branch1][N][C][C][Branch1][C][C][Branch1][Ring1][C][O][C][O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | c15cc(F)cc(F)c1.C4C(C)(CO)CO.CN24.C23=O.N35 |
Cc1cc(NC(=O)CCc2c(F)cccc2F)n(C)n1 | 1655902 | [C][C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][Branch1][C][C][N][=Ring2][Ring1][Ring1] | c15c(F)cccc1F.Cc1cc4n(C)n1.C3(=O)CC5.N34 |
CCc1ccccc1OCC(=O)Nc1cc(C(=O)NC)ccc1Cl | 615583 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Ring1][#Branch2][Cl] | c16cc7ccc1Cl.c18ccccc15.C4C2=O.C37=O.CC8.O45.N26.N3C |
CCOC(C)C(=O)Nc1ccc(C(=O)N2CCC(C)CC2)cc1C | 1720179 | [C][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C][C] | c17ccc8cc1C.N14CCC(C)CC1.C6(C)C3=O.C48=O.CC5.O56.N37 |
O=C(CCc1ccccc1)N1CCC2(CC1)OCCO2 | 1807553 | [O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | N13CCC2(CC1)OCCO2.c14ccccc1.O=C3CC4 |
CCS(=O)(=O)N1CCCC1C(=O)N1CCOCC1 | 469500 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | N13CCCC14.N12CCOCC1.CCS3(=O)=O.C24=O |
Cn1c(Nc2ccc(F)c(Cl)c2)cc(=O)n(C)c1=O | 322162 | [C][N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][P][=O] | Cn1c3cc(=O)n(C)c1=O.c14ccc(F)c(Cl)c1.N34 |
O=C(NCC1CCC1)c1csc(-c2ccco2)n1 | 1804323 | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Ring2][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][#Branch2] | c15csc7n1.c17ccco1.C16CCC1.O=C35.N34.C46 |
O=C(COc1cccc(F)c1)Nc1ccc(F)cc1 | 81326 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14cccc(F)c1.c15ccc(F)cc1.O=C2C3.O34.N25 |
CCc1noc(-c2c(C)cc(C)n2CC(=O)Nc2ccccc2F)n1 | 869677 | [C][C][C][=N][O][C][Branch2][Ring1][=N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring2][Ring1][#Branch1] | c17c(C)cc(C)n15.c14ccccc1F.c16noc7n1.C5C3=O.CC6.N34 |
CC(=O)NC(C)(C)c1noc(-c2ccc(C)c(C)c2)n1 | 1039944 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][=N][Ring1][=N] | c16ccc(C)c(C)c1.c15noc6n1.C45(C)C.CC3=O.N34 |
CCc1onc(C)c1NC(=O)Nc1cc(OC)cc(OC)c1 | 1329356 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c17cc4cc5c1.c18onc(C)c16.C23=O.CC8.N26.N37.O4C.O5C |
Cc1ccc(C)c(OCC(=O)Nc2ccc(N3CCCC3=O)cc2)c1 | 239902 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][=C][Ring2][Ring1][Branch2] | Cc1ccc(C)c6c1.c17ccc8cc1.N18CCCC1=O.C5C4=O.O56.N47 |
Cc1ccc(C(=O)N2CCC(c3ccsc3)CC2)c(C)c1 | 1144946 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | Cc1ccc5c(C)c1.N14CCC6CC1.c16ccsc1.C45=O |
O=C(CC1CC2CCC1C2)NCCNS(=O)(=O)c1cccs1 | 1353126 | [O][=C][Branch1][=N][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | S6(=O)(=O)c1cccs1.C17CC2CCC1C2.O=C3C7.C4C5.N34.N56 |
C[S+]([O-])c1ccc(C(=O)OCC#Cc2ccccc2)cc1 | 902975 | [C][S+1][Branch1][C][O-1][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][O][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | C[S+]([O-])c1ccc5cc1.C4C#Cc1ccccc1.C35=O.O34 |
FC(F)(F)c1cc(-c2ccccn2)nc2cc(C3CC3)nn12 | 11464 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][N][Ring2][Ring1][C][Ring1][Branch2] | c14cc5nc2cc6nn12.c15ccccn1.FC4(F)F.C16CC1 |
CCC(CNC(=O)COC)Oc1cccc(F)c1 | 1274435 | [C][C][C][Branch1][#Branch2][C][N][C][=Branch1][C][=O][C][O][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c15cccc(F)c1.CCC4C6.C2(=O)C3.N26.O3C.O45 |
CCc1nnc(-c2cn(CC(=O)NC3CC3)c3ccccc23)o1 | 462977 | [C][C][C][=N][N][=C][Branch2][Ring1][O][C][=C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][O][Ring2][Ring1][Branch1] | c18cn6c2ccccc12.c17nnc8o1.C6C4=O.C15CC1.CC7.N45 |
CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(CC)CC2)c1C | 775227 | [C][C][O][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring1][C][C][C][C][Ring1][Branch2][C][=Ring1][S][C] | c17[nH]c(C)c8c1C.N14CCN6CC1.C37=O.C48=O.CC5.O35.C6C |
Cc1cc(Cn2nnnc2-c2ccncc2)cc(C)c1O | 46867 | [C][C][=C][C][Branch1][P][C][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][O] | Cc1cc4cc(C)c1O.n13nnnc15.c15ccncc1.C34 |
O=C(Cn1ccc2ccc(F)cc21)Nc1nncs1 | 522496 | [O][=C][Branch2][Ring1][C][C][N][C][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][#Branch2][N][C][=N][N][=C][S][Ring1][Branch1] | n15ccc2ccc(F)cc21.c14nncs1.O=C3C5.N34 |
CCn1c(N)nc2cc(C(=O)NC3Cc4ccccc4C3)cnc21 | 1157172 | [C][C][N][C][Branch1][C][N][=N][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=C][N][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch1] | n18c(N)nc2cc7cnc21.C16Cc2ccccc2C1.C57=O.CC8.N56 |
CCn1c(-c2ccccc2C)nnc1S(=O)(=O)CCCOC | 1232763 | [C][C][N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][O][C] | n14c5nnc1S(=O)(=O)CCC3.c15ccccc1C.CC4.O3C |
CSc1ccccc1NC(=O)Cc1ccc2c(c1)OCO2 | 195380 | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15ccc2c(c1)OCO2.c16ccccc14.C3(=O)C5.CS6.N34 |
CC1CCCN(C(=O)COc2ccccc2C(N)=O)C1 | 1771030 | [C][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][C][Ring2][Ring1][Ring1] | CC1CCCN3C1.c15ccccc16.C3(=O)C4.C6(N)=O.O45 |
CCOC(=O)CN(C(=O)c1ccc2nccnc2c1)C1CC1 | 1579638 | [C][C][O][C][=Branch1][C][=O][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][C][Ring1][Ring1] | c18ccc2nccnc2c1.C3(=O)C6.N467.C48=O.C17CC1.CC5.O35 |
CCc1c(C)nc2n(c1=O)CC(C(=O)Nc1cnccc1C)CS2 | 1398933 | [C][C][C][=C][Branch1][C][C][N][=C][N][Branch1][Branch1][C][Ring1][#Branch1][=O][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][Ring1][=Branch1][C][C][S][Ring2][Ring1][C] | c16c(C)nc2n(c1=O)CC5CS2.c14cnccc1C.C35=O.CC6.N34 |
Cc1cc(C(=O)Nc2cc(-c3cccnc3)n[nH]2)c(C)o1 | 1923570 | [C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][NH1][Ring1][O][=C][Branch1][C][C][O][Ring2][Ring1][Ring2] | Cc1cc6c(C)o1.c15cc7n[nH]1.c17cccnc1.C46=O.N45 |
Cc1csc2nc(Cc3cnn(-c4ccccc4)c3)[nH]c(=O)c12 | 1150421 | [C][C][=C][S][C][N][=C][Branch2][Ring1][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][NH1][C][=Branch1][C][=O][C][Ring2][Ring1][=Branch1][=Ring2][Ring1][Ring1] | Cc1csc2nc5[nH]c(=O)c12.c16cnn7c1.c17ccccc1.C56 |
O=C(CSc1ccc2c(c1)OCCCO2)C1=NC=CC1 | 514029 | [O][=C][Branch2][Ring1][Ring2][C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][C][=N][C][=C][C][Ring1][Branch1] | c14ccc2c(c1)OCCCO2.O=C(C3)C1=NC=CC1.S34 |
CC(Cn1cccn1)OC(=O)Cc1ccc(F)c(F)c1 | 1316265 | [C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c15ccc(F)c(F)c1.n14cccn1.CC3C4.C2(=O)C5.O23 |
CN(Cc1ccccc1Cl)C(=O)c1cccc(N)c1 | 494659 | [C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] | c15ccccc1Cl.c14cccc(N)c1.CN23.C24=O.C35 |
COc1cc(C)sc1C(=O)NCCOCC(F)(F)F | 969339 | [C][O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F] | c15cc(C)sc17.C4C(F)(F)F.C27=O.C6C3.CO5.N26.O34 |
Cc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(N)=O)c12 | 601150 | [C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][Ring1][Ring1][N] | Cc1nn5c2nc6cc4c12.C5(C)(C)C.C16CC1.C4(N)=O |
COc1cccc(C(=O)OCC(=O)Nc2c(C)cccc2C)c1 | 1599289 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | c17c(C)cccc1C.c16cccc8c1.C5C4=O.C38=O.CO6.O35.N47 |
CN(C)C(=O)c1cccc(S(=O)(=O)N(C)Cc2ccncc2)c1 | 755413 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C] | c16cccc(S5(=O)=O)c1.c17ccncc1.CN3C.C36=O.N45C.C47 |
CC1(NC(=O)Cc2ccc(O)cc2)Cc2ccccc2C1 | 1433840 | [C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2] | CC14Cc2ccccc2C1.c15ccc(O)cc1.C3(=O)C5.N34 |
CCn1cc(C(=O)N(C)c2ccc(Br)cc2C)cn1 | 1703528 | [C][C][N][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][=N][Ring1][P] | c14ccc(Br)cc1C.n16cc5cn1.C35=O.N34C.CC6 |
CS(=O)(=O)N1CCC(CNc2cc(Cl)ccc2C#N)CC1 | 1456744 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][S][C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][#N][C][C][Ring1][P] | c15cc(Cl)ccc1C#N.N14CCC6CC1.CS4(=O)=O.C36.N35 |
COc1cccc(Cl)c1CC(=O)NC(c1nccc(C)n1)C1CC1 | 1934665 | [C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][Branch1][N][C][=N][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][C][C][Ring1][Ring1] | c13cccc(Cl)c17.c15nccc(C)n1.C7C2=O.C456.C16CC1.CO3.N24 |
CCOc1cc(C)c(S(=O)(=O)NC)cc1Cl | 1116060 | [C][C][O][C][=C][C][Branch1][C][C][=C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][Ring1][N][Cl] | c13cc(C)c(S4(=O)=O)cc1Cl.CC2.O23.N4C |
COc1ccc(-c2noc(N)c2-c2ccccn2)cc1OC | 1122004 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=N][O][C][Branch1][C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][C][O][C] | c13ccc5cc14.c15noc(N)c16.c16ccccn1.CO3.O4C |
Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCNCC2)s1 | 501243 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1][S][Ring2][Ring1][Ring1] | Cc1ccc(S5(=O)=O)s1.N13CCNCC1.C4C3=O.N45C |
CSc1nc2nc(C)c(CC(=O)N3CCCC(O)C3)c(C)n2n1 | 910863 | [C][S][C][N][=C][N][=C][Branch1][C][C][C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][Ring1][#Branch1][=C][Branch1][C][C][N][Ring2][Ring1][C][N][=Ring2][Ring1][Branch1] | c16nc2nc(C)c5c(C)n2n1.N14CCCC(O)C1.C5C4=O.CS6 |
Nc1cc(C(F)(F)F)ccc1NC(=O)COCC1CC1 | 317402 | [N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][O][C][C][C][C][Ring1][Ring1] | Nc1cc7ccc15.C7(F)(F)F.C2(=O)C3.C16CC1.N25.O34.C46 |
CN1CCN(C(=O)CCC(=O)Nc2ccc(Cl)cn2)CC1 | 395428 | [C][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2] | CN1CCN3CC1.C3(=O)CCC4=O.c15ccc(Cl)cn1.N45 |
O=C(OCC1CC(=O)N(C2CC2)C1)c1ccccc1F | 1287875 | [O][=C][Branch2][Ring1][Ring2][O][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | C16CC(=O)N7C1.c15ccccc1F.O=C35.C17CC1.O34.C46 |
COC(=O)C(CO)NCc1ccc(F)c(F)c1F | 1264140 | [C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F] | c15ccc(F)c(F)c1F.C2(=O)C3CO.CO2.N34.C45 |
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