SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1ccc(OCCC(=O)N2CCOCC2C2CC2)cc1C | 1374903 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring2][C] | Cc1ccc5cc1C.N13CCOCC16.C4CC3=O.C16CC1.O45 |
N#Cc1cccc(NC(=O)CCCNC(=O)c2ccco2)c1 | 212556 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][Ring2] | N#Cc1cccc6c1.C3(=O)CCC5.c17ccco1.C47=O.N36.N45 |
Cn1cnc(CNC(=O)C(NC(=O)OC(C)(C)C)c2ccccc2)n1 | 1432232 | [C][N][C][=N][C][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2] | Cn1cnc9n1.c1%10ccccc1.C4(=O)C8%10.C6(C)(C)C.C35=O.C79.N47.N58.O36 |
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OC1CCCC1 | 829713 | [C][C][NH1][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][Branch1][C][C][C][=Ring1][#Branch2][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1] | Cc1[nH]c(=O)c(C#N)c(C)c14.C4CC2=O.C13CCCC1.O23 |
O=C(CCn1c(=O)oc2ccccc21)NCCc1ccccc1 | 16181 | [O][=C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | n15c(=O)oc2ccccc21.c16ccccc1.O=C3CC5.C4C6.N34 |
CC(C)(C)CC(=O)N1CCC(S(=O)(=O)c2ccc(Cl)cc2)C1 | 1525549 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][#C] | N13CCC(S(=O)(=O)c2ccc(Cl)cc2)C1.CC(C)(C)CC3=O |
Cc1cnc(NC(=O)NCC2(c3ccccc3F)CC2)s1 | 1126414 | [C][C][=C][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#Branch2][S][Ring2][Ring1][Ring2] | c19ccccc1F.Cc1cnc7s1.C189CC1.C45=O.N47.N56.C68 |
COc1ccccc1C(NC(=O)NCc1ccncc1)C(C)(C)C | 1292938 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] | c14ccccc17.C57C(C)(C)C.c18ccncc1.C23=O.CO4.N25.N36.C68 |
CCCC(=O)N1Cc2nn(-c3ccc(C)cc3)c(-n3cccc3)c2C1 | 1670652 | [C][C][C][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][P][C][Ring2][Ring1][Ring2] | N14Cc2nn6c5c2C1.c16ccc(C)cc1.CCCC4=O.n15cccc1 |
C=C(C)CN(CC)C(=O)Cn1c(=O)[nH]c2ccccc21 | 1714472 | [C][=C][Branch1][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | n16c(=O)[nH]c2ccccc21.C=C(C)C4.C3(=O)C6.N345.C5C |
Cc1c(Br)cccc1CN1CCN(C(=O)N(C)C)CC1 | 1914888 | [C][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][C][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][O] | Cc1c5cccc1Br.N14CCN2CC1.C23=O.N3(C)C.C45 |
O=C(C1CNc2ccccc2O1)N1CCc2ccccc2C1 | 321980 | [O][=C][Branch1][#C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | C14CNc2ccccc2O1.N13CCc2ccccc2C1.O=C34 |
CCSc1ccccc1OC(=O)c1ccc(OC)nn1 | 1183202 | [C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][N][=N][Ring1][Branch2] | c17ccccc14.c16ccc3nn1.C26=O.CC5.S57.O24.O3C |
CCC(C)C(=O)NCC(=O)N(CC(N)=O)C1CCCC1 | 667883 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][C][C][C][Ring1][Branch1] | CCC(C)C2=O.C16CCCC1.C4C3=O.C5C(N)=O.N356.N24 |
O=C(CCCSc1ccc(Br)cc1)N1CCOCC1 | 939464 | [O][=C][Branch1][S][C][C][C][S][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c14ccc(Br)cc1.O=C2CCC3.N12CCOCC1.S34 |
O=C(CC1CCCC1)Nc1cccn2nc(C3CCC3)nc12 | 875086 | [O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][N][C][=C][C][=C][N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][=C][Ring1][=N][Ring1][=Branch2] | c15cccn2nc7nc12.C16CCCC1.O=C4C6.C17CCC1.N45 |
COc1ccc(Cl)cc1C(=O)NCC(O)c1sccc1C | 1887070 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][S][C][=C][C][=Ring1][Branch1][C] | c13ccc(Cl)cc15.c16sccc1C.C4C6O.C25=O.CO3.N24 |
COC(=O)c1cc(-c2ccccc2)nc2c(Br)cnn12 | 255552 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Branch1][C][Br][C][=N][N][Ring1][S][Ring1][=Branch1] | c14cc5nc2c(Br)cnn12.c15ccccc1.C34=O.CO3 |
O=C(NCc1cscn1)c1ccc(Cl)c2cccnc12 | 719148 | [O][=C][Branch1][#Branch2][N][C][C][=C][S][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1] | c15ccc(Cl)c2cccnc12.c16cscn1.O=C35.N34.C46 |
FC(F)Oc1cccc(NCc2ccsc2)c1 | 485263 | [F][C][Branch1][C][F][O][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][C][=C][S][C][=Ring1][Branch1][=C][Ring1][=N] | c13cccc5c1.c16ccsc1.FC(F)O3.N45.C46 |
CC(C)(C)C(=O)NCC(=O)Oc1cccc(Cl)c1 | 1041511 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c14cccc(Cl)c1.CC(C)(C)C3=O.C5C2=O.N35.O24 |
Cc1nn(-c2ccccc2)c(C)c1CNc1ccc(C#N)cn1 | 1819444 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][N][C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2] | Cc1nn6c(C)c15.c14ccc(C#N)cn1.c16ccccc1.C35.N34 |
CCc1ncc2c(n1)CN(c1cc(C(=O)N3CCCC3)ccn1)C2 | 919436 | [C][C][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][N][Branch2][Ring1][=Branch1][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][=N][Ring1][=N][C][Ring2][Ring1][Ring1] | c17ncc2c(n1)CN5C2.c15cc6ccn1.N14CCCC1.C46=O.CC7 |
CC(C)(C)NC(=O)NCC(=O)NCC(F)(F)F | 1459362 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F] | C6C(F)(F)F.CC4(C)C.C5C3=O.C12=O.N14.N25.N36 |
COC(=O)N(C)CC(=O)Nc1cccnc1N(C)C | 669518 | [C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C] | c17cccnc16.C5C4=O.C23=O.N35C.N6(C)C.CO2.N47 |
O=C(c1cccnc1)N1CCCC1c1ccccc1 | 441099 | [O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13cccnc1.N12CCCC14.c14ccccc1.O=C23 |
CCCn1nnc2cc(C(=O)NC3CCC(C)CC3)ccc21 | 862457 | [C][C][C][N][N][=N][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][Ring1] | n17nnc2cc6ccc21.C15CCC(C)CC1.CCC7.C46=O.N45 |
COC(=O)c1cnn(-c2cccc(C(C)=O)c2)c1N | 1084797 | [C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][C][=Ring1][=C][N] | c14cnn6c1N.c16cccc5c1.C34=O.C5(C)=O.CO3 |
O=C(c1ncccn1)N1CCC2(CC(OCC3CCC3)CO2)C1 | 1514118 | [O][=C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][N][C][C][C][Branch1][P][C][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Ring2][C][O][Ring1][O][C][Ring1][#C] | N14CCC2(CC6CO2)C1.c17ncccn1.C18CCC1.O=C47.O56.C58 |
Cc1cnc(CNC(=O)Nc2c(C)cc(C)nc2C)cn1 | 1924506 | [C][C][=C][N][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][N][=C][Ring1][Branch2][C][C][=N][Ring2][Ring1][Ring2] | c16c(C)cc(C)nc1C.Cc1cnc7cn1.C34=O.C57.N35.N46 |
Cc1ncsc1C(=O)NCC(C)c1nc(-c2ccccc2)no1 | 1368184 | [C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | Cc1ncsc15.c16nc7no1.c17ccccc1.C4C6C.C35=O.N34 |
CNc1ccccc1C(=O)NCC1CC2CCC1C2 | 124208 | [C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1] | c15ccccc16.C17CC2CCC1C2.C36=O.CN5.N34.C47 |
CNC(=O)C1CCCN1C(=O)c1sc(-c2ccsc2)nc1C | 1078446 | [C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][C][=Ring1][#Branch2][C] | c16sc7nc1C.C15CCCN14.c17ccsc1.C35=O.C46=O.CN3 |
CCOC(=O)N(c1ccccc1)c1cc(=O)n2ccccc2n1 | 50098 | [C][C][O][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O] | c16cc(=O)n2ccccc2n1.c17ccccc1.C34=O.N467.CC5.O35 |
CCN(CC)C(=O)Nc1ccc(-n2cccn2)c(Cl)c1 | 1004166 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Branch1][C][Cl][=C][Ring1][N] | c17ccc8c(Cl)c1.n18cccn1.N356.C34=O.CC5.C6C.N47 |
OC(CNc1ccccc1Cl)c1ccc2c(c1)OCCO2 | 427548 | [O][C][Branch1][N][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c15ccc2c(c1)OCCO2.c14ccccc1Cl.OC5C3.N34 |
COc1cccc(-c2cc(C(F)F)n3nccc3n2)c1 | 292623 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][N][N][=C][C][=C][Ring1][Branch1][N][=Ring1][N][=C][Ring2][Ring1][C] | c16cc5n2nccc2n1.c14cccc6c1.C5(F)F.CO4 |
CC(=O)NCC(=O)N(C)C1(C(=O)NC2CCCCC2)CCCCC1 | 137926 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][#C] | C179CCCCC1.C18CCCCC1.C6C4=O.CC3=O.N47C.C59=O.N36.N58 |
COC(C)C(=O)N1CCCN(Cc2ccccc2)c2ccccc21 | 1185780 | [C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | N13CCCN5c2ccccc21.c16ccccc1.C4(C)C3=O.CO4.C56 |
Cc1cc(CN2CCN(C(=O)CSc3ccccc3C)CC2)no1 | 832576 | [C][C][=C][C][Branch2][Ring1][O][C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][P][=N][O][Ring2][Ring1][#Branch1] | N15CCN4CC1.c18ccccc1C.Cc1cc7no1.C4(=O)C6.C57.S68 |
CCC1c2ccsc2CCN1Cc1ccnn1C | 1415855 | [C][C][C][C][C][=C][S][C][=Ring1][Branch1][C][C][N][Ring1][=Branch2][C][C][=C][C][=N][N][Ring1][Branch1][C] | CCC1c2ccsc2CCN13.c14ccnn1C.C34 |
O=C(CNc1nc2ccccc2o1)NCC1CCCC1 | 697948 | [O][=C][Branch1][S][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][C][C][C][C][C][C][Ring1][Branch1] | c16nc2ccccc2o1.C17CCCC1.O=C3C4.N46.N35.C57 |
Cc1cc(NC(=O)N2CCOC(Cc3ccccc3)C2)nnc1C | 1483951 | [C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=N][N][=C][Ring2][Ring1][=Branch1][C] | Cc1cc6nnc1C.N15CCOC7C1.c18ccccc1.C45=O.N46.C78 |
O=C(NCc1cccc(O)c1)c1ccc(Br)c(F)c1 | 585571 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][Branch2] | c14ccc(Br)c(F)c1.c15cccc(O)c1.O=C24.N23.C35 |
O=C(NCCc1ccc(O)cc1)c1ccc(F)cc1F | 501318 | [O][=C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c14ccc(F)cc1F.c15ccc(O)cc1.O=C24.C3C5.N23 |
CCCCN(C)C(=O)C1CCN(C(=O)NC(C)COC)CC1 | 1231484 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][O][C][C][C][Ring1][=C] | C18CCN3CC1.CCCC6.C7(C)C5.N26C.C28=O.C34=O.N47.O5C |
CC(C)CCNC(=O)c1cc2c(cn1)[nH]c1ncccc12 | 1173621 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][NH1][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | c15cc2c(cn1)[nH]c1ncccc12.CC(C)CC4.C35=O.N34 |
CCOc1ccccc1C(C)OC(=O)c1ccc([S+](C)[O-])cc1 | 862171 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][=C][Ring1][=Branch2] | c16ccc([S+](C)[O-])cc1.c15ccccc17.C47C.C26=O.CC3.O35.O24 |
Cc1cc(C(C)NC(=O)Cn2cnc3c(cnn3C)c2=O)c(C)o1 | 809043 | [C][C][=C][C][Branch2][Ring1][N][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][Ring1][#Branch2][=O][=C][Branch1][C][C][O][Ring2][Ring1][#Branch1] | n16cnc2c(cnn2C)c1=O.Cc1cc7c(C)o1.C4(=O)C6.C57C.N45 |
CCNC(=O)Nc1cc(C(F)(F)F)ccc1-n1cccn1 | 240730 | [C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][C][=C][C][=N][Ring1][Branch1] | c15cc6ccc17.n17cccn1.C6(F)(F)F.C23=O.CC4.N24.N35 |
Cc1ccc(S(=O)(=O)NCCc2cn(C)c3ncccc23)cc1C | 868177 | [C][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1][C] | Cc1ccc(S5(=O)=O)cc1C.c16cn(C)c2ncccc12.C4C6.N45 |
CCn1c(C)cc(=O)c2cc(C(=O)NCc3ccccn3)ccc21 | 432307 | [C][C][N][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][=Branch1] | n17c(C)cc(=O)c2cc6ccc21.c18ccccn1.C46=O.CC7.N45.C58 |
Cc1ccc(C(=O)N2CCC(NC(=O)N(C)C(C)C)CC2)cc1 | 1291479 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc8cc1.N13CCC7CC1.C38=O.C45=O.N56C.C6(C)C.N47 |
Cn1cnc(CNS(=O)(=O)c2ccc(C#N)cc2F)n1 | 1743441 | [C][N][C][=N][C][Branch2][Ring1][#Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][F][=N][Ring2][Ring1][Ring1] | S4(=O)(=O)c1ccc(C#N)cc1F.Cn1cnc5n1.C35.N34 |
CCN1C(=O)C(Cc2ccc(C)cc2)Oc2cc(O)ccc21 | 846242 | [C][C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring2] | CCN1C(=O)C3Oc2cc(O)ccc21.c14ccc(C)cc1.C34 |
O=C(CCC(=O)N1CCC(O)CC1)NCc1ccc(F)c(Cl)c1 | 1482228 | [O][=C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][N][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15ccc(F)c(Cl)c1.O=C2CCC3=O.N13CCC(O)CC1.N24.C45 |
CCOCCCNC(=O)c1cc(=O)c2cc(F)cc(N)c2o1 | 1132628 | [C][C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][N][=C][Ring1][Branch2][O][Ring1][=N] | c17cc(=O)c2cc(F)cc(N)c2o1.C5CC6.C37=O.CC4.O45.N36 |
CCCN(C)C(=O)CCc1cc2ccc(C)cc2[nH]c1=O | 872932 | [C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][NH1][C][Ring1][O][=O] | c15cc2ccc(C)cc2[nH]c1=O.C3(=O)CC5.CCC4.N34C |
CN(CC(=O)NC(C)(C)C)C(=O)c1ccc([S+](C)[O-])cc1 | 796202 | [C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][=C][Ring1][=Branch2] | c16ccc([S+](C)[O-])cc1.C4C2=O.C5(C)(C)C.CN34.C36=O.N25 |
CS(=O)(=O)N1CCCC1C(=O)Nc1cnn(CC(F)(F)F)c1 | 1012868 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Ring1][#Branch2] | N13CCCC15.c14cnn6c1.C6C(F)(F)F.CS3(=O)=O.C25=O.N24 |
CCn1nc(C(=O)Nc2nc3ccc(C(=O)OC)cc3s2)cc1C | 257581 | [C][C][N][N][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2][S][Ring1][=N][C][=C][Ring2][Ring1][Branch1][C] | c16nc2ccc8cc2s1.n19nc7cc1C.C57=O.C48=O.CC9.N56.O4C |
Cc1nc(C2CN(CCOc3ccc(Cl)cc3)CCO2)no1 | 1479055 | [C][C][=N][C][Branch2][Ring1][=Branch2][C][C][N][Branch1][#C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][O][Ring1][S][=N][O][Ring2][Ring1][Branch1] | C17CN6CCO1.c15ccc(Cl)cc1.Cc1nc7no1.C6C4.O45 |
c1ccc(C2=NCN(CCc3ccccn3)C2c2ncc[nH]2)cc1 | 1856454 | [C][=C][C][=C][Branch2][Ring1][O][C][=N][C][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N][C][=N][C][=C][NH1][Ring1][Branch1][C][=C][Ring2][Ring1][Branch2] | c1ccc(C2=NCN4C26)cc1.c15ccccn1.c16ncc[nH]1.C4C5 |
Cc1cc(C(=O)N2CCOC3CCC2C3OCC2CC2)c(C)[nH]1 | 1490454 | [C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][O][C][C][C][C][Ring1][Branch2][C][Ring1][Branch1][O][C][C][C][C][Ring1][Ring1][=C][Branch1][C][C][NH1][Ring2][Ring1][=Branch1] | N14CCOC2CCC1C26.Cc1cc7c(C)[nH]1.C47=O.C18CC1.O56.C58 |
CSc1ncccc1C(=O)N1CCN(C(=O)c2ccccc2)CC1 | 131768 | [C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] | c17ncccc15.N13CCN4CC1.c16ccccc1.C35=O.C46=O.CS7 |
CN(C)C(=O)CN(C)c1ncccc1Br | 568861 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][Br] | c14ncccc1Br.C2(=O)C3.CN2C.N34C |
COc1ccc(NC(=O)Cc2noc(-c3cccnc3)n2)cc1 | 461753 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c15ccc6cc1.c17noc8n1.c18cccnc1.C4(=O)C7.CO5.N46 |
COCCN(Cc1ccsc1)C(=O)c1ccncc1 | 700667 | [C][O][C][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1] | c16ccncc1.c17ccsc1.C3C4.N245.C26=O.CO3.C57 |
Cn1cc(CNC(=O)NCC=Cc2ccccc2)cn1 | 1895136 | [C][N][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][Ring1] | C=7c1ccccc1.Cn1cc8cn1.C34=O.C6C=7.C58.N35.N46 |
Cc1ncc2c(n1)CCCC2NC(=O)c1ccc(-n2cnnn2)cc1 | 1012640 | [C][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O] | Cc1ncc2c(n1)CCCC2N3.c14ccc5cc1.n15cnnn1.C34=O |
Cc1cc(C(=O)NCC(=O)Nc2ccc3c(c2)OCO3)nn1C | 541771 | [C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][N][Ring2][Ring1][Branch1][C] | c17ccc2c(c1)OCO2.Cc1cc8nn1C.C6C5=O.C48=O.N46.N57 |
COc1ccccc1C(N)C(=O)NCc1ncc[nH]1 | 1724755 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][C][=Branch1][C][=O][N][C][C][=N][C][=C][NH1][Ring1][Branch1] | c13ccccc16.C6(N)C2=O.c15ncc[nH]1.CO3.N24.C45 |
CCOC(=O)c1c(C)csc1NS(=O)(=O)c1cnn(C)c1 | 64103 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=C][S][C][=Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | S4(=O)(=O)c1cnn(C)c1.c16c(C)csc15.C26=O.CC3.O23.N45 |
Cc1ccc(NC(=O)c2ccc(Cn3ccnc3)cc2)cc1 | 442832 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][N][C][=C][Ring2][Ring1][Branch1] | Cc1ccc5cc1.c16ccc8cc1.n17ccnc1.C46=O.N45.C78 |
Nc1nc2scc(-c3ccc(OC4CCCC4)cc3)n2n1 | 975907 | [N][C][N][=C][S][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][N][N][Ring1][P][N][=Ring2][Ring1][Ring2] | Nc1nc2scc7n2n1.c17ccc6cc1.C15CCCC1.O56 |
CS(=O)(=O)NC1CCCN(C(=O)CCc2cccc(F)c2)C1 | 404466 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][P] | C15CCCN3C1.c16cccc(F)c1.C3(=O)CC6.CS4(=O)=O.N45 |
COc1ccc(NC(C)C(=O)N2CCc3ccccc32)cn1 | 768613 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=N][Ring2][Ring1][Ring2] | N14CCc2ccccc21.c15ccc7cn1.C6(C)C4=O.CO5.N67 |
CN(C)C(=O)CN(C)C(=O)CCCSc1ccccc1 | 1193955 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | C3(=O)CCC5.c16ccccc1.C2(=O)C4.CN2C.N34C.S56 |
Cc1ccc(OC(=O)Cn2c(=O)oc3ccccc32)cc1C | 1686591 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][C] | n16c(=O)oc2ccccc21.Cc1ccc5cc1C.C4(=O)C6.O45 |
CC(CC(=O)c1ccccc1)NC(=O)c1cccc2[nH]ccc12 | 1364183 | [C][C][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1] | c16cccc2[nH]ccc12.CC4CC5=O.c15ccccc1.C36=O.N34 |
O=C(Nc1nnc(C2CC2)s1)N1CCN(c2ccccc2)CC1 | 1649282 | [O][=C][Branch1][S][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | N14CCN6CC1.c15nnc7s1.c16ccccc1.O=C34.C17CC1.N35 |
N#Cc1ccccc1OCC(=O)NCC(F)(F)F | 76360 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F] | N#Cc1ccccc14.C5C(F)(F)F.C3C2=O.O34.N25 |
O=C(Cc1noc(CCc2ccc(F)c(F)c2)n1)NC1CCCC1 | 1040247 | [O][=C][Branch2][Ring1][O][C][C][=N][O][C][Branch1][P][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=N][Ring1][#C][N][C][C][C][C][C][Ring1][Branch1] | c17ccc(F)c(F)c1.c15noc6n1.C14CCCC1.O=C3C5.C6C7.N34 |
CCOc1ccccc1-c1cn2c(C)cccc2n1 | 547221 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][C][Branch1][C][C][=C][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2] | c15cn2c(C)cccc2n1.c14ccccc15.CC3.O34 |
CCCOc1ccc(C(=O)Cn2cc(N)cn2)cc1 | 1708374 | [C][C][C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][N][C][=N][Ring1][=Branch1][C][=C][Ring1][#C] | c14ccc5cc1.n16cc(N)cn1.C5(=O)C6.CCC3.O34 |
Cc1nnc(SCC(=O)c2ccccc2)s1 | 1585529 | [C][C][=N][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#C] | Cc1nnc5s1.c14ccccc1.C3C4=O.S35 |
CNC(=O)C1CCCN1S(=O)(=O)c1ccccc1F | 1816172 | [C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | S3(=O)(=O)c1ccccc1F.C14CCCN13.C24=O.CN2 |
CC(=O)NCCNC(=O)CCNC(=O)c1n[nH]c2ccccc12 | 1117826 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c19n[nH]c2ccccc12.C4(=O)CC8.CC3=O.C6C7.C59=O.N36.N47.N58 |
CC(=O)Nc1ccc(CNC(=O)CNCc2snnc2C)cc1 | 885189 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][N][C][C][S][N][=N][C][=Ring1][Branch1][C][C][=C][Ring2][Ring1][Ring1] | c18ccc%10cc1.c19snnc1C.C4(=O)C6.CC3=O.N38.C5%10.N45.N67.C79 |
CCc1nc2n(n1)CCCC2NC(=O)N1CCC(C)CC1 | 1314916 | [C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] | c15nc2n(n1)CCCC2N3.N14CCC(C)CC1.C34=O.CC5 |
COC(=O)Nc1cccn1-c1ncc(C(F)(F)F)cc1Cl | 45018 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][N][Ring1][Branch1][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl] | c16ncc5cc1Cl.c14cccn16.C5(F)(F)F.C23=O.CO2.N34 |
CC(=O)c1ccc(NC(=O)CCCOc2ccc(F)cc2F)cc1 | 906564 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][Branch1] | c15ccc(F)cc1F.c17ccc6cc1.C3(=O)CCC4.CC7=O.N36.O45 |
O=C(c1onc2ccccc12)N1CCCC(OCc2cccnc2)C1 | 915426 | [O][=C][Branch1][=C][C][O][N][=C][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][C][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=C] | c16onc2ccccc12.N13CCCC5C1.c17cccnc1.O=C36.O45.C47 |
COc1ccccc1C(=O)c1ccc(C2OCCCO2)cc1 | 1590880 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][O][C][C][C][O][Ring1][=Branch1][C][=C][Ring1][N] | c13ccccc14.c15ccc6cc1.C16OCCCO1.C45=O.CO3 |
Cc1cc(CNc2nc(C)nc3c2Cc2ccccc2OC3)on1 | 1935113 | [C][C][C][=C][Branch2][Ring1][O][C][N][C][=N][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][O][N][=Ring2][Ring1][#Branch1] | c15nc(C)nc2c1Cc1ccccc1OC2.Cc1cc6on1.C46.N45 |
Cc1ccc(NC(=O)N(CCCO)C(C)C)cc1 | 504238 | [C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][O][C][Branch1][C][C][C][C][=C][Ring1][P] | Cc1ccc6cc1.C4CCO.C23=O.N345.C5(C)C.N26 |
O=C(c1cccs1)N1CCC2(CC(OCc3ccccn3)CO2)C1 | 1752847 | [O][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][Branch2][Ring1][Ring1][C][C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][O][Ring1][=N][C][Ring1][P] | N14CCC2(CC6CO2)C1.c18ccccn1.c17cccs1.O=C47.O56.C58 |
CCOC(=O)C(CC)n1cc(Cl)cc(Cl)c1=O | 1448834 | [C][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][N][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][Ring1][Branch2][=O] | n14cc(Cl)cc(Cl)c1=O.C2(=O)C4CC.CC3.O23 |
O=C(CNC(=O)c1csc2c1CCCC2)NC1CC1 | 1064593 | [O][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][S][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][N][C][C][C][Ring1][Ring1] | c17csc2c1CCCC2.O=C3C5.C47=O.C16CC1.N45.N36 |
COc1ccc(C(NC(=O)C2CC2)C2CCOCC2)cc1 | 1417789 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c14ccc8cc1.C17CCOCC1.C578.C36=O.C16CC1.CO4.N35 |
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