SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
C=CCOc1ccc(C(=O)Nc2nonc2C)cc1 | 394290 | [C][=C][C][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=N][O][N][=C][Ring1][Branch1][C][C][=C][Ring1][#C] | c15ccc7cc1.c16nonc1C.C=CC4.C37=O.O45.N36 |
Cc1ccc(NC(=O)Cc2nnc(-c3ccsc3)o2)c(Cl)c1 | 870712 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=N][N][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][O][Ring1][#Branch2][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch1] | Cc1ccc5c(Cl)c1.c16nnc7o1.c17ccsc1.C4(=O)C6.N45 |
CCOc1cc(CO)ccc1OC(C)C(=O)N(C)C | 265925 | [C][C][O][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][O][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C] | c15cc7ccc16.C4(C)C2=O.N2(C)C.CC3.O35.C7O.O46 |
Cc1cc(C(=O)NC(CC(N)=O)C2CCCCC2)c2c(C)noc2n1 | 1022808 | [C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][C][C][C][C][Ring1][=Branch1][=C][C][Branch1][C][C][=N][O][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2] | Cc1cc5c2c(C)noc2n1.C46CC(N)=O.C16CCCCC1.C35=O.N34 |
CNS(=O)(=O)c1cccc(CNC(=O)N2CCC(C)CC2)c1 | 1366388 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring1][P] | S6(=O)(=O)c1cccc7c1.N14CCC(C)CC1.C34=O.CN6.C57.N35 |
O=C(NC1CCCC1)c1ccc(-n2ccnc2)nc1 | 234091 | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O] | c15ccc6nc1.C14CCCC1.n16ccnc1.O=C35.N34 |
CC(=O)N(CCS(=O)(=O)N1CCOCC1)Cc1ccncc1 | 191374 | [C][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | C3CS5(=O)=O.N15CCOCC1.c16ccncc1.CC2=O.N234.C46 |
COc1ccc(NC(=O)C(C)Sc2ccccn2)c2cccnc12 | 1278148 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1] | c14ccc6c2cccnc12.c17ccccn1.C3(=O)C5C.CO4.N36.S57 |
C=CCNC(=O)c1cnc2scc(-c3ccc(F)cc3)n2c1=O | 336923 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][N][=C][S][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][N][C][Ring1][S][=O] | c16cnc2scc7n2c1=O.c17ccc(F)cc1.C=CC5.C46=O.N45 |
O=C(COc1ccccc1-c1ccccc1)NCc1ccccn1 | 160857 | [O][=C][Branch2][Ring1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c14ccccc17.c17ccccc1.c16ccccn1.O=C2C3.O34.N25.C56 |
CCOCCCNc1ccc(S(N)(=O)=O)cc1 | 462222 | [C][C][O][C][C][C][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c15ccc(S(N)(=O)=O)cc1.C3CC4.CC2.O23.N45 |
Cc1ccc(N)cc1S(=O)(=O)N(C)CC(C)C | 486585 | [C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][C] | Cc1ccc(N)cc1S3(=O)=O.C2C(C)C.N23C |
O=C(CNC(=O)c1cc(F)cc(F)c1)Nc1nnc(C2CC2)s1 | 1578205 | [O][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2] | c17cc(F)cc(F)c1.c16nnc8s1.O=C3C5.C47=O.C18CC1.N45.N36 |
Cc1cnc(C(=O)NCC2(c3ccccc3Br)CC2)cn1 | 1184364 | [C][C][=C][N][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][C][Ring1][#Branch2][C][=N][Ring2][Ring1][Ring2] | Cc1cnc6cn1.c18ccccc1Br.C178CC1.C46=O.N45.C57 |
COc1ccc(-c2c(C)nn(Cc3ccccc3)c2N)cc1OC | 67948 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][Branch1][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=N][N][C][=C][Ring2][Ring1][Ring2][O][C] | c14ccc8cc15.c18c(C)nn6c1N.c17ccccc1.CO4.C67.O5C |
Cc1csc(NCc2ccc(O)cc2Cl)n1 | 1262171 | [C][C][=C][S][C][Branch1][#C][N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Cl][=N][Ring1][#C] | c15ccc(O)cc1Cl.Cc1csc4n1.N34.C35 |
CC(C)CCNC(=O)CSc1ncccc1C#N | 149401 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N] | c15ncccc1C#N.CC(C)CC3.C2(=O)C4.N23.S45 |
CC(C(=O)N1CCc2ccccc21)N1CCOC(c2nccs2)C1 | 1554896 | [C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][O][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][O] | N13CCc2ccccc21.N14CCOC5C1.CC4C3=O.c15nccs1 |
O=C(NCc1ccco1)c1c[nH]c2cccc(F)c12 | 1377930 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][NH1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch2][Ring1][#Branch1] | c15c[nH]c2cccc(F)c12.c16ccco1.O=C35.N34.C46 |
Cc1nc(CN2CCC(c3ccccc3)CC2)cc(=O)[nH]1 | 250760 | [C][C][=N][C][Branch2][Ring1][Ring2][C][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=C][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring2] | Cc1nc5cc(=O)[nH]1.N14CCC6CC1.c16ccccc1.C45 |
CCc1cc(N)cc2c(CC(=O)N(C)CCO)noc12 | 1138578 | [C][C][C][=C][C][Branch1][C][N][=C][C][C][Branch1][=N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][=N][O][C][Ring2][Ring1][C][=Ring1][=N] | c16cc(N)cc2c5noc12.C5C3=O.N34C.C4CO.CC6 |
CN(C)C(=O)COc1cc(Cl)ccc1C(N)=O | 693492 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O] | c14cc(Cl)ccc15.C2(=O)C3.CN2C.C5(N)=O.O34 |
CCCc1ccc(CCn2nc(C)c(N)c2C)cc1 | 1114083 | [C][C][C][C][=C][C][=C][Branch1][P][C][C][N][N][=C][Branch1][C][C][C][Branch1][C][N][=C][Ring1][#Branch1][C][C][=C][Ring1][S] | n13nc(C)c(N)c1C.c14ccc5cc1.CCC4.C5C3 |
CC(C)c1nnc2n1CC(Nc1ncnc3sccc13)CC2 | 1554033 | [C][C][Branch1][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][Branch1][#C][N][C][=N][C][=N][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][S] | c16nnc2n1CC5CC2.c14ncnc2sccc12.CC6C.N45 |
COc1ccc(OC)c(C(=O)CCNc2ccccc2F)c1 | 713143 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][P][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][Ring2] | c13ccc4c7c1.c16ccccc1F.C7(=O)CC5.CO3.O4C.N56 |
O=C(CNC(=O)NCc1ccccc1)NCCc1ccc(F)cc1 | 1793086 | [O][=C][Branch1][P][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c19ccc(F)cc1.c18ccccc1.O=C2C5.C34=O.C7C9.N35.N46.C68.N27 |
Cc1cc(CNC(=O)C2CC(=O)N(c3ccc(O)cc3)C2)n(C)n1 | 1570703 | [C][C][C][=C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][=N][N][Branch1][C][C][N][=Ring2][Ring1][#Branch1] | Cc1cc7n(C)n1.C16CC(=O)N8C1.c18ccc(O)cc1.C46=O.C57.N45 |
Cc1ccc(S(=O)(=O)Nc2cc(N)ccc2C)s1 | 327419 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][S][Ring1][P] | Cc1ccc(S3(=O)=O)s1.c14cc(N)ccc1C.N34 |
CCN(Cc1nc2ccccc2c(=O)[nH]1)Cc1cccs1 | 367526 | [C][C][N][Branch2][Ring1][Ring1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][C][C][=C][C][=C][S][Ring1][Branch1] | c16nc2ccccc2c(=O)[nH]1.c17cccs1.N345.CC3.C46.C57 |
COC(=O)NCC(=O)N1CC=C(c2ccccc2)CC1 | 660038 | [C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | N15CC=C(c2ccccc2)CC1.C6C5=O.C34=O.CO3.N46 |
CCC(=O)N1CCCCC1C(=O)Nc1c[nH]nc1C | 695256 | [C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][NH1][N][=C][Ring1][Branch1][C] | N12CCCCC15.c14c[nH]nc1C.CCC2=O.C35=O.N34 |
O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)NCCO | 287321 | [O][=C][Branch2][Ring1][N][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O] | S5(=O)(=O)c1ccccc1.C16CCCCC1.O=C2C3.N356.C4CO.N24 |
O=C(CCc1cn2cccnc2n1)NCC(=O)NC1CCCC1 | 1167089 | [O][=C][Branch1][S][C][C][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | c17cn2cccnc2n1.O=C3CC7.C16CCCC1.C5C4=O.N35.N46 |
COCCNC(=O)NCc1ccc(-n2ccc(C(F)(F)F)n2)cc1 | 864429 | [C][O][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][C][=C][Ring1][#C] | c19ccc%10cc1.n1%10ccc8n1.C8(F)(F)F.C5C6.C34=O.CO5.N36.N47.C79 |
Cc1cc(C(=O)N(C)C2CCCCCC2)c(C)n1-c1nccs1 | 1559531 | [C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][C][Ring1][#Branch1][=C][Branch1][C][C][N][Ring1][P][C][=N][C][=C][S][Ring1][Branch1] | Cc1cc5c(C)n16.C14CCCCCC1.c16nccs1.C35=O.N34C |
FC(F)(F)c1ccnc(Nc2cnn(CCN3CCOCC3)c2)n1 | 940715 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=N][C][Branch2][Ring1][Branch1][N][C][C][=N][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Ring1][=N][=N][Ring2][Ring1][Ring2] | c18ccnc5n1.c16cnn7c1.N14CCOCC1.FC8(F)F.C7C4.N56 |
COc1ccc(CN(C)C(=O)Cc2c(C)nc(C)[nH]c2=O)cc1F | 415733 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][=C][Branch1][C][C][NH1][C][Ring1][Branch2][=O][C][=C][Ring2][Ring1][Branch1][F] | c17c(C)nc(C)[nH]c1=O.c14ccc6cc1F.C3(=O)C7.N35C.CO4.C56 |
Cc1nc(CNC(=O)C2COc3ccccc3C2)cc(=O)[nH]1 | 1474139 | [C][C][=N][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch1] | C16COc2ccccc2C1.Cc1nc7cc(=O)[nH]1.C46=O.C57.N45 |
CCc1nc2n(n1)CCCC2NC(=O)CCOc1ccccc1F | 1304404 | [C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16nc2n(n1)CCCC2N3.c15ccccc1F.C3(=O)CC4.CC6.O45 |
CC(C(=O)NCc1cccc(Cn2ccnc2)c1)c1cccs1 | 1181916 | [C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][N][C][=C][C][=C][S][Ring1][Branch1] | c17cccc8c1.CC6C3=O.n15ccnc1.c16cccs1.N34.C47.C58 |
Cc1ccc(C(=O)N(C)Cc2c(C)nc3sc(C)cn23)c(C)n1 | 1346269 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Branch1][C][C][N][=C][S][C][Branch1][C][C][=C][N][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][C][=N][Ring2][Ring1][=Branch1] | c17c(C)nc2sc(C)cn12.Cc1ccc6c(C)n1.C46=O.N45C.C57 |
O=C(c1ccc(Cn2ccnc2)cc1)N1CCCC(n2cccn2)C1 | 933160 | [O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][N][N][C][C][C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][O] | c14ccc6cc1.N13CCCC7C1.n15ccnc1.n17cccn1.O=C34.C56 |
N#Cc1cccc(C(=O)NCC(O)c2ccc(C(F)(F)F)cc2)c1 | 961132 | [N][#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] | N#Cc1cccc5c1.c16ccc7cc1.C4C6O.C7(F)(F)F.C35=O.N34 |
CCS(=O)(=O)NCCCNC(=O)c1cnns1 | 727013 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=N][S][Ring1][Branch1] | CCS5(=O)=O.c16cnns1.C3CC4.C26=O.N35.N24 |
CN1CCOC2CN(S(=O)(=O)c3ccc(C#N)cc3)CC21 | 1517096 | [C][N][C][C][O][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring1][S][Ring2][Ring1][Ring2] | S4(=O)(=O)c1ccc(C#N)cc1.CN1CCOC2CN4CC21 |
Cc1csc(NC(=O)c2[nH]c3ccc(F)cc3c2Cl)n1 | 664460 | [C][C][=C][S][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][Cl][=N][Ring2][Ring1][Ring1] | c16[nH]c2ccc(F)cc2c1Cl.Cc1csc5n1.C46=O.N45 |
CC1CCCC(C)N1C(=O)CSc1ncc2ccccn12 | 1662663 | [C][C][C][C][C][C][Branch1][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c15ncc2ccccn12.CC1CCCC(C)N13.C3(=O)C4.S45 |
Cc1cccc(C(C)CNC(=O)Cc2csc(C)n2)c1 | 1184200 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | Cc1cccc6c1.c15csc(C)n1.C6(C)C4.C3(=O)C5.N34 |
C#CCNC(=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 | 405271 | [C][#C][C][N][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18cn7nc1%10.c19ccccc1.c1%10ccccc1.C#CC5.C34=O.N35.N46.C68.C79 |
CC(O)(CNC(=O)c1cc(-c2ccco2)on1)c1cccs1 | 1887164 | [C][C][Branch1][C][O][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][N][=Ring1][#Branch2][C][=C][C][=C][S][Ring1][Branch1] | c15cc7on1.CC6(O)C4.c17ccco1.c16cccs1.C35=O.N34 |
CC(=O)Nc1ccc(NC(=O)N2CCOCC2C2CC2)c(Cl)c1 | 1361255 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring1] | c16ccc7c(Cl)c1.N15CCOCC18.CC3=O.C45=O.C18CC1.N36.N47 |
CCCOCCc1nnc(NC(=O)Nc2ccccc2)s1 | 1450322 | [C][C][C][O][C][C][C][=N][N][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#C] | c19nnc7s1.c18ccccc1.CCC5.C6C9.C34=O.O56.N37.N48 |
CC(=O)c1ccc(NC(=O)C(C)NC(=O)Nc2ccccc2)cc1 | 717118 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c19ccc7cc1.c18ccccc1.C3(=O)C6C.CC9=O.C45=O.N37.N46.N58 |
Cc1nc(SCC(=O)NCc2ccco2)c(C#N)c(C)c1C | 108583 | [C][C][=N][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Branch1][Ring1][C][#N][C][Branch1][C][C][=C][Ring2][Ring1][Ring2][C] | Cc1nc7c(C#N)c(C)c1C.c16ccco1.C5C3=O.S57.N34.C46 |
CCC(CO)NC1=NS(=O)(=O)c2cc(F)ccc2N1 | 843040 | [C][C][C][Branch1][Ring1][C][O][N][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][Ring1][=N] | N3C1=NS(=O)(=O)c2cc(F)ccc2N1.CCC3CO |
Cc1ccccc1OCC(=O)N1CCC(O)(C(F)(F)F)CC1 | 1912523 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O] | N12CCC5(O)CC1.Cc1ccccc14.C3C2=O.C5(F)(F)F.O34 |
CCn1c(NC(=O)c2cccc(Cl)c2)c2ccccc2nc1=O | 83613 | [C][C][N][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][C][Ring2][Ring1][Ring2][=O] | n16c4c2ccccc2nc1=O.c15cccc(Cl)c1.C35=O.CC6.N34 |
C=CCNC(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O | 66210 | [C][=C][C][N][C][=Branch1][C][=O][C][N][Branch1][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][S][Branch1][C][C][=Branch1][C][=O][=O] | c17cc(Cl)ccc13.C2(=O)C5.S6(C)(=O)=O.C=CC4.N567.N24.O3C |
Cc1cc(NC(=O)NCc2cccs2)c2ncccc2c1 | 1919263 | [C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | Cc1cc6c2ncccc2c1.c17cccs1.C34=O.N36.N45.C57 |
Cc1ncn(CC(=O)Nc2ccccc2F)c(=O)c1C | 858481 | [C][C][N][=C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][=Ring2][Ring1][C][C] | Cc1ncn5c(=O)c1C.c14ccccc1F.C5C3=O.N34 |
COc1ccc(C(=O)N2CCC(c3cc(N)on3)CC2)cn1 | 868453 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][O][C][C][=C][Branch1][C][N][O][N][=Ring1][=Branch1][C][C][Ring1][N][C][=N][Ring2][Ring1][Ring2] | c15ccc6cn1.N14CCC7CC1.c17cc(N)on1.C46=O.CO5 |
CC(C)CC(NC(=O)N1CCNC(=O)C1)c1ccccc1 | 1896536 | [C][C][Branch1][C][C][C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13CCNC(=O)C1.CC(C)CC45.c15ccccc1.C23=O.N24 |
Cc1cc(C)c(C(=O)N2CCOCC2CC(=O)c2ccccc2)o1 | 1479999 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][#Branch1] | Cc1cc(C)c4o1.N13CCOCC16.c15ccccc1.C6C5=O.C34=O |
Cn1nc2c(Br)cccc2c1CCO | 1096754 | [C][N][N][=C][C][Branch1][C][Br][=C][C][=C][C][Ring1][#Branch1][=C][Ring1][#Branch2][C][C][O] | Cn1nc2c(Br)cccc2c13.C3CO |
CCOC(=O)c1cnn(-c2cccc(F)c2)c1F | 1009280 | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Ring1][N][F] | c15cnn6c1F.c16cccc(F)c1.C35=O.CC4.O34 |
O=C(OCc1cccc(C(=O)N2CCCCC2)c1)c1cc[nH]n1 | 724559 | [O][=C][Branch2][Ring1][=Branch2][O][C][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=C][C][C][=C][NH1][N][=Ring1][Branch1] | c18cccc7c1.N14CCCCC1.c16cc[nH]n1.O=C36.C47=O.O35.C58 |
Cc1ccoc1C(=O)N1CCn2cnc(COCC3CC3)c2C1 | 1497120 | [C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][=N][C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][=C][Ring1][O][C][Ring1][#C] | N14CCn2cnc8c2C1.Cc1ccoc17.C47=O.C19CC1.C58.O56.C69 |
CCOC(=O)C(C)NC(=O)c1ccc2[nH]ncc2c1 | 698619 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2] | c17ccc2[nH]ncc2c1.C3(=O)C6C.C47=O.CC5.O35.N46 |
CC(=O)NC1CCCc2ccc(C(O)c3ccccc3C)cc21 | 805412 | [C][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][Branch1][=C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][#C][Ring2][Ring1][Ring1] | N4C1CCCc2ccc5cc21.c16ccccc1C.CC4=O.C56O |
COC(=O)c1cccc(CNC(=O)NCc2cccs2)c1 | 1327068 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][P] | c18cccc%10c1.c19cccs1.C38=O.C45=O.CO3.C6%10.N46.N57.C79 |
Cc1nn(C)c2nc(NC3COCC3N3CCCC3)sc12 | 1508950 | [C][C][=N][N][Branch1][C][C][C][N][=C][Branch1][S][N][C][C][O][C][C][Ring1][Branch1][N][C][C][C][C][Ring1][Branch1][S][C][Ring2][Ring1][Ring2][=Ring1][S] | Cc1nn(C)c2nc4sc12.C15COCC16.N16CCCC1.N45 |
C#CCOc1ccc(N(C)C(=O)c2ccncc2Br)cc1 | 1461181 | [C][#C][C][O][C][=C][C][=C][Branch2][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][Br][C][=C][Ring1][P] | c15ccc6cc1.c17ccncc1Br.C#CC4.N36C.C37=O.O45 |
Cc1nc(-c2ccccc2)ccc1C(=O)Nc1cccc(C(N)=O)c1 | 194872 | [C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2] | Cc1nc7ccc15.c14cccc6c1.c17ccccc1.C35=O.C6(N)=O.N34 |
CCc1ncc(C(=O)NCCCOC2CCCC2)cn1 | 1452051 | [C][C][C][=N][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][O][C][C][C][C][C][Ring1][Branch1][C][=N][Ring2][Ring1][C] | c18ncc7cn1.C15CCCC1.C6CC4.C37=O.CC8.N36.O45 |
CCC(CC)C(=O)Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2 | 185521 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][N] | c15ccc2c(c1)CN4CC2.CCC(CC)C3=O.C46=O.C16CC1.N35 |
Cc1ccc(CN2CC(C(=O)NC3CCCCC3)CC2=O)cc1 | 117837 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=C][=O][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc8cc1.N17CC6CC1=O.C15CCCCC1.C46=O.C78.N45 |
COc1cc(CNn2nnnc2N)ccc1OCc1ccc(F)cc1 | 158149 | [C][O][C][=C][C][Branch1][O][C][N][N][N][=N][N][=C][Ring1][Branch1][N][=C][C][=C][Ring1][=C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14cc6ccc15.C6Nn1nnnc1N.c17ccc(F)cc1.CO4.O35.C37 |
COc1cc(COc2cccc(CO)c2)ccc1SC | 1316834 | [C][O][C][=C][C][Branch1][#C][C][O][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2][=C][C][=C][Ring1][S][S][C] | c14cc6ccc18.c15cccc7c1.CO4.C36.O35.C7O.S8C |
O=C(CCn1cc(Br)cn1)NCC1CC1 | 1014767 | [O][=C][Branch1][=N][C][C][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][N][C][C][C][C][Ring1][Ring1] | n14cc(Br)cn1.O=C2CC4.C15CC1.N23.C35 |
CCc1cc(OCC(=O)NC2CC2)ccc1Cl | 798949 | [C][C][C][=C][C][Branch1][=N][O][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][=C][Cl] | c17cc5ccc1Cl.C4C3=O.C16CC1.CC7.O45.N36 |
NC(=O)N1CCCC(C(=O)NCC2(COc3ccccc3)CC2)C1 | 1410132 | [N][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O][C][Ring2][Ring1][Branch1] | N14CCCC9C1.c17ccccc1.C1%10%11CC1.NC4=O.C59=O.N58.C8%10.C6%11.O67 |
CCCCN(CC(N)=O)S(=O)(=O)c1ccccc1 | 1593004 | [C][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S4(=O)(=O)c1ccccc1.CCCC2.C3C(N)=O.N234 |
Cc1onc(-c2ccncn2)c1C(=O)Nc1cccc(F)c1 | 1167747 | [C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | Cc1onc6c15.c14cccc(F)c1.c16ccncn1.C35=O.N34 |
O=C(NCCc1ccccc1)N1CC(c2nc(-c3ccco3)no2)C1 | 1488511 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][P][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][O][Ring1][#Branch2][C][Ring1][=C] | c17ccccc1.c19nc8no1.N15CC9C1.c18ccco1.O=C45.C6C7.N46 |
COc1ccc(-n2ncnc2CC(C)n2cccn2)cc1 | 1740983 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][N][=C][N][=C][Ring1][Branch1][C][C][Branch1][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] | c13ccc6cc1.n16ncnc15.n14cccn1.C5C4C.CO3 |
Cc1cc(C)c(NCc2nc(C3CC3)no2)c(C)c1 | 1221928 | [C][C][=C][C][Branch1][C][C][=C][Branch1][P][N][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][Branch1][C][C][=C][Ring2][Ring1][C] | Cc1cc(C)c5c(C)c1.c16nc7no1.C17CC1.N45.C46 |
NC(=O)CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 | 418878 | [N][C][=Branch1][C][=O][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | S3(=O)(=O)c1ccc(Cl)cc1.c14ccccc1.NC(=O)CC2.N234 |
Cc1ccc(C(C)NC(=O)c2ccc3c(c2)OCO3)s1 | 738120 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][S][Ring2][Ring1][Ring1] | c16ccc2c(c1)OCO2.Cc1ccc7s1.C57C.C46=O.N45 |
NC(=O)C1Cc2ccccc2N1C(=O)Nc1ccc(F)cc1 | 1604564 | [N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C16Cc2ccccc2N13.c15ccc(F)cc1.NC6=O.C34=O.N45 |
Cc1ccccc1OCCN(C)C(=O)c1cnc2n(c1=O)CCS2 | 285624 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][S][Ring1][#Branch1] | c17cnc2n(c1=O)CCS2.Cc1ccccc15.C4C6.N36C.C37=O.O45 |
C#CCOc1ccc(F)cc1NC(=O)CCNC(=O)c1cccs1 | 1872674 | [C][#C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c15ccc(F)cc17.C2(=O)CC6.c18cccs1.C#CC4.C38=O.O45.N27.N36 |
CC(C)NC(=O)N1CCC(n2ccc(C(F)(F)F)n2)CC1 | 1485074 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][C][C][Ring1][#C] | N14CCC7CC1.n17ccc6n1.C6(F)(F)F.CC5C.C34=O.N35 |
CCn1c(CNS(=O)(=O)c2ccccc2C)nc2cccnc21 | 627303 | [C][C][N][C][Branch2][Ring1][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | n15c6nc2cccnc21.S4(=O)(=O)c1ccccc1C.CC5.C36.N34 |
Nc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2)n1 | 297184 | [N][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C] | Nc1cc(=O)[nH]c6n1.c15ccccc1.C4C3=O.S46.N35 |
CC(O)c1cccc(NC(=O)N(CCO)C(C)C)c1 | 570409 | [C][C][Branch1][C][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][Branch1][C][C][C][=C][Ring1][S] | c17cccc6c1.CC7O.C23=O.N345.C4CO.C5(C)C.N26 |
CCCn1c(N)c(Nc2cnn(C)c2)c(=O)[nH]c1=O | 492832 | [C][C][C][N][C][Branch1][C][N][=C][Branch1][N][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][NH1][C][Ring1][#C][=O] | n15c(N)c3c(=O)[nH]c1=O.c14cnn(C)c1.CCC5.N34 |
Cc1nc(C)c(C(=O)Nc2cccc(-c3nnco3)c2)s1 | 374708 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][=C][Ring1][O][S][Ring2][Ring1][Ring2] | Cc1nc(C)c6s1.c15cccc7c1.c17nnco1.C46=O.N45 |
CSc1ccc(CNC(=O)c2cccnc2SC)cc1 | 668342 | [C][S][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][C][=C][Ring2][Ring1][C] | c18ccc6cc1.c15cccnc17.C35=O.CS8.C46.N34.S7C |
Cc1noc(COC(=O)c2ccc(OCC(F)(F)F)nc2)n1 | 1055033 | [C][C][=N][O][C][Branch2][Ring1][O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][N][=N][Ring2][Ring1][Branch1] | c17ccc6nc1.Cc1noc8n1.C5C(F)(F)F.C37=O.C48.O34.O56 |
CCc1ccc(C(=O)CSc2nncn2C)s1 | 457222 | [C][C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C][S][Ring1][#C] | c15ccc4s1.c16nncn1C.C4(=O)C3.CC5.S36 |
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