SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1ccccc1OCC(=O)Nc1ccc(Br)cn1 | 42946 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1] | Cc1ccccc14.c15ccc(Br)cn1.C3C2=O.O34.N25 |
Fc1ccc(NCc2ccc3c(c2)OCCCO3)cc1 | 492417 | [F][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | c16ccc2c(c1)OCCCO2.Fc1ccc5cc1.N45.C46 |
CC(CCCO)NC(=O)N1CCCC1c1ccccc1 | 1315657 | [C][C][Branch1][Branch1][C][C][C][O][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC4CCCO.N13CCCC15.c15ccccc1.C23=O.N24 |
CCC(OC(=O)c1cccc(NC(C)=O)c1)C(=O)Nc1ccccc1 | 1605068 | [C][C][C][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18cccc6c1.CCC5C4=O.c17ccccc1.C28=O.C3(C)=O.O25.N36.N47 |
Cc1noc(C)c1Cn1nc(CO)cc1-c1ccccc1 | 1127394 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][N][=C][Branch1][Ring1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1noc(C)c14.n12nc3cc15.c15ccccc1.C24.C3O |
CC(C)Oc1ccc(NC(=O)N(C)Cc2ccncc2)cc1 | 1657033 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c16ccc8cc1.c19ccncc1.CC5C.C34=O.N47C.O56.N38.C79 |
CC1CC1CNC(=O)c1ccc(S(N)(=O)=O)o1 | 674119 | [C][C][C][C][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][O][Ring1][=Branch2] | c14ccc(S(N)(=O)=O)o1.CC1CC15.C24=O.C35.N23 |
CC1CCCC(OC(=O)CCC(=O)N2CCOCC2)C1 | 1583887 | [C][C][C][C][C][C][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | CC1CCCC5C1.C3(=O)CCC4=O.N14CCOCC1.O35 |
COCC(=O)N1CCC2OCCC2(COCc2ccncc2)C1 | 1501242 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][O][C][C][C][Ring1][Branch1][Branch1][N][C][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C] | N13CCC2OCCC27C1.c18ccncc1.C4C3=O.CO4.C57.O56.C68 |
Cc1ccc(C)c(CC2Oc3ccc(O)cc3N(CCO)C2=O)c1 | 846413 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch2][C][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][Branch1][Ring2][C][C][O][C][Ring1][=C][=O][=C][Ring2][Ring1][#Branch1] | C14Oc2ccc(O)cc2N(CCO)C1=O.Cc1ccc(C)c5c1.C45 |
COc1cccc(C(=O)Nc2nc3c(c(=O)[nH]2)CCCC3)c1 | 250690 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][C][C][C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2] | c16nc2c(c(=O)[nH]1)CCCC2.c15cccc7c1.C47=O.CO5.N46 |
O=C(NCCCn1cccn1)Nc1cc(-n2cnnn2)ccc1F | 1120493 | [O][=C][Branch1][N][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1][N][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][C][=C][Ring1][O][F] | c16cc8ccc1F.n17cccn1.n18cnnn1.C5CC7.O=C34.N35.N46 |
CC(C)(C)Sc1cc(CNC(=O)N2CCC2)ccn1 | 1485506 | [C][C][Branch1][C][C][Branch1][C][C][S][C][=C][C][Branch1][=N][C][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][=C][C][=N][Ring1][=C] | c18cc7ccn1.CC6(C)C.N14CCC1.C34=O.S68.C57.N35 |
COC(=O)C(NC(=O)CCC1CCCO1)c1ccc(Cl)c(F)c1 | 1325113 | [C][O][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2] | c16ccc(Cl)c(F)c1.C2(=O)C46.C3(=O)CC5.C15CCCO1.CO2.N34 |
Cc1ccoc1C(=O)Nc1nc(CN2CCOCC2)cs1 | 359207 | [C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][S][Ring1][N] | Cc1ccoc16.c15nc7cs1.N14CCOCC1.C36=O.N35.C47 |
Cc1noc(C)c1C(C)NC(=O)C(C)NC(=O)c1cccs1 | 1044824 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | Cc1noc(C)c17.C2(=O)C5C.c16cccs1.C47C.C36=O.N24.N35 |
N#CC(C(=O)C1CC(=O)N(CC(F)(F)F)C1)c1ccc(F)cn1 | 1236529 | [N][#C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1] | C12CC(=O)N3C1.c14ccc(F)cn1.N#CC4C2=O.C3C(F)(F)F |
CCCCn1cccc(-c2nnc(NC(C)C)s2)c1=O | 1723236 | [C][C][C][C][N][C][=C][C][=C][Branch1][S][C][=N][N][=C][Branch1][#Branch1][N][C][Branch1][C][C][C][S][Ring1][=Branch2][C][Ring1][#C][=O] | n15cccc6c1=O.c16nnc4s1.CCCC5.C3(C)C.N34 |
Cc1nc(CC(=O)Nc2cccc(OCCn3cncn3)c2)cs1 | 759430 | [C][C][=N][C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][O][C][C][N][C][=N][C][=N][Ring1][Branch1][=C][Ring1][=C][=C][S][Ring2][Ring1][#Branch1] | c17cccc6c1.Cc1nc9cs1.n18cncn1.C9C4=O.C5C8.N47.O56 |
C=CCNC(=O)NCC1CCN(C(=O)NC(C)(C)C)CC1 | 588397 | [C][=C][C][N][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N] | C19CCN4CC1.C8(C)(C)C.C=CC6.C23=O.C45=O.N26.N37.C79.N58 |
CNc1ncnc(Nc2ccc(C(=O)OC)cc2)c1N | 1644180 | [C][N][C][=N][C][=N][C][Branch2][Ring1][C][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2][=C][Ring1][P][N] | c14ncnc5c1N.c16ccc7cc1.C37=O.CN4.N56.O3C |
CCC(=O)Nc1c(C2CC2)n[nH]c1-c1cccc(Cl)c1 | 455093 | [C][C][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][C][=Ring1][Branch2][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c14c5n[nH]c16.c16cccc(Cl)c1.CCC3=O.C15CC1.N34 |
Cc1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)n1C | 369529 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][N][Ring2][Ring1][Ring2][C] | Cc1ccc7n1C.N14CCN5CC1.C6(C)(C)C.C47=O.C35=O.O36 |
Cc1ccc(C)n1-c1c(C(=O)NC(C)c2ccncc2)cnn1C | 1760062 | [C][C][=C][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][S][C] | Cc1ccc(C)n17.c17c5cnn1C.c16ccncc1.C35=O.C46C.N34 |
Cc1ccc(C(=O)NC2CC(=O)N(CC(C)(C)C)C2)cn1 | 224132 | [C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O][C][=N][Ring2][Ring1][Ring2] | Cc1ccc5cn1.C14CC(=O)N6C1.C6C(C)(C)C.C35=O.N34 |
O=C(c1cc(Cl)ccn1)N1CCCC1CCCO | 733098 | [O][=C][Branch1][N][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1][N][C][C][C][C][Ring1][Branch1][C][C][C][O] | c13cc(Cl)ccn1.N12CCCC14.C4CCO.O=C23 |
Cc1cc(C)c(S(=O)(=O)NCCc2ccoc2)c(C)c1 | 1523920 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=C][O][C][=Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | Cc1cc(C)c(S4(=O)=O)c(C)c1.c15ccoc1.C3C5.N34 |
COc1cc2ncn(Cc3nc4ccccc4[nH]3)c(=O)c2cc1OC | 430026 | [C][O][C][=C][C][N][=C][N][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=Branch1][C][=O][C][=Ring1][P][C][=C][Ring2][Ring1][Branch1][O][C] | c15cc2ncn7c(=O)c2cc16.c18nc2ccccc2[nH]1.CO5.C78.O6C |
Cc1cc(Nc2cccc(CN3CCOCC3)c2)n2ncnc2n1 | 938102 | [C][C][C][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=N][N][N][=C][N][=C][Ring1][Branch1][N][=Ring2][Ring1][#Branch1] | Cc1cc5n2ncnc2n1.c16cccc7c1.N14CCOCC1.N56.C47 |
Cc1nc(N)nc(C)c1Cc1nc(CC(C)C)nn1-c1ccccn1 | 879175 | [C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][C][=C][Ring1][Branch2][C][C][=N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1nc(N)nc(C)c14.c12nc3nn15.c15ccccn1.C3C(C)C.C24 |
O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)Nc1cccc(F)c1 | 259368 | [O][=C][Branch2][Ring1][Branch2][C][N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Ring1][=N][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | n15cnc6cc1=O.c16ccc(F)cc1.c14cccc(F)c1.O=C3C5.N34 |
CCn1cc(CNc2ccc(Br)c(OC)c2)cn1 | 1234842 | [C][C][N][C][=C][Branch2][Ring1][C][C][N][C][=C][C][=C][Branch1][C][Br][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][=N][Ring1][S] | c15ccc(Br)c3c1.n16cc7cn1.CC6.C47.N45.O3C |
COc1cc(=O)[nH]c(SC(C)C(=O)Nc2cccc(Cl)c2)n1 | 104332 | [C][O][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][=Branch1][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring2] | c14cc(=O)[nH]c7n1.c16cccc(Cl)c1.C5(C)C3=O.CO4.S57.N36 |
Cc1cc(C)c(C(=O)CSc2nc(N)cc(=O)[nH]2)cc1C | 213360 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][N][=C][C][=Branch1][C][=O][NH1][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][C] | Cc1cc(C)c4cc1C.c15nc(N)cc(=O)[nH]1.C4(=O)C3.S35 |
CCN(CC)C(=O)CNC(=O)c1cc2ccccc2c(OC)n1 | 1674152 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=N][Ring1][N] | c19cc2ccccc2c5n1.C3(=O)C8.N367.C49=O.CC6.C7C.N48.O5C |
Cc1nc(COc2ccccc2C(C)C)sc1C#N | 1242470 | [C][C][N][=C][Branch1][S][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][S][C][=Ring1][S][C][#N] | Cc1nc5sc1C#N.c14ccccc16.C6(C)C.C35.O34 |
Cc1nc2c(N)cccc2n1CC(=O)NC1CCCCC1 | 473686 | [C][C][=N][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | Cc1nc2c(N)cccc2n15.C14CCCCC1.C5C3=O.N34 |
C#CCNC(=O)C1CCN(c2nc3ccccc3n2CC)CC1 | 221830 | [C][#C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][C][Ring1][P] | c16nc2ccccc2n18.C17CCN6CC1.C#CC5.C47=O.N45.C8C |
CC(NC(=O)CSc1nccn1C)c1ccc(F)cc1 | 352461 | [C][C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.c16nccn1C.C2(=O)C4.CC35.N23.S46 |
COc1ccc(F)c(-c2cc(NCCO)nc(N)n2)c1 | 1683221 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][C][C][=C][C][Branch1][Branch1][N][C][C][O][=N][C][Branch1][C][N][=N][Ring1][O][=C][Ring2][Ring1][C] | c13ccc(F)c6c1.c16cc5nc(N)n1.C4CO.CO3.N45 |
O=C(Nc1nc(-c2cccs2)cs1)C1CC1 | 123395 | [O][=C][Branch2][Ring1][C][N][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][S][Ring1][#Branch2][C][C][C][Ring1][Ring1] | c14nc6cs1.c16cccs1.O=C35.C15CC1.N34 |
COCCNC(=O)CN1CCN(c2ccc(OC)cc2)C1=O | 685852 | [C][O][C][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][=N][=O] | N17CCN8C1=O.c18ccc5cc1.C3(=O)C7.C4C6.CO4.N36.O5C |
COc1ccc(C(=O)N2CCN(CC(O)C(C)(C)C)CC2)c(F)c1 | 950507 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][Branch1][C][F][=C][Ring2][Ring1][=Branch1] | c14ccc6c(F)c1.N13CCN5CC1.C5C(O)C(C)(C)C.C36=O.CO4 |
Cc1nc2cc(C(=O)NCCc3nc(C(C)C)no3)ccc2n1C | 922780 | [C][C][=N][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][O][Ring1][Branch2][=C][C][=C][Ring2][Ring1][Ring1][N][Ring2][Ring1][=Branch1][C] | Cc1nc2cc6ccc2n1C.c17nc8no1.C46=O.C5C7.C8(C)C.N45 |
CCCCNS(=O)(=O)c1ccc(OC)c(NC(C)=O)c1 | 98201 | [C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][N] | S5(=O)(=O)c1ccc3c6c1.CCCC4.C2(C)=O.N45.O3C.N26 |
CCOC(=O)C1CCN(S(=O)(=O)c2cnn(C)c2)CC1 | 63782 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][Ring1][#C] | S5(=O)(=O)c1cnn(C)c1.C16CCN5CC1.C36=O.CC4.O34 |
O=C(Cc1ccc(O)cc1)N1CCN(CCc2cccs2)CC1 | 1460105 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][#Branch2][C][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N] | c16ccc(O)cc1.N13CCN4CC1.c15cccs1.O=C3C6.C4C5 |
O=C(CCC(=O)c1cccs1)NCc1cccc(O)c1 | 1659593 | [O][=C][Branch1][=C][C][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | O=C2CCC4=O.c15cccc(O)c1.c14cccs1.N23.C35 |
CSc1ccc(NC(=O)CCn2cnc3sccc3c2=O)cc1 | 1608801 | [C][S][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][C][=N][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][=C][Ring2][Ring1][Branch1] | n16cnc2sccc2c1=O.c17ccc5cc1.C4(=O)CC6.CS7.N45 |
COc1cc(C(C)=O)ccc1OCC(=O)OC(C)(C)C | 454164 | [C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][=C][Ring1][=Branch2][O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | c15cc7ccc16.C3C2=O.C4(C)(C)C.C7(C)=O.CO5.O36.O24 |
O=C(C1Cc2cc(Cl)ccc2O1)N1CCC2(CC1)OCCO2 | 377690 | [O][=C][Branch1][P][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | C14Cc2cc(Cl)ccc2O1.N13CCC2(CC1)OCCO2.O=C34 |
CC1Oc2ccc(-c3cc(C#N)nn3CC#N)cc2NC1=O | 1709928 | [C][C][O][C][=C][C][=C][Branch1][#C][C][=C][C][Branch1][Ring1][C][#N][=N][N][Ring1][#Branch1][C][C][#N][C][=C][Ring1][S][N][C][Ring2][Ring1][Ring2][=O] | CC1Oc2ccc5cc2NC1=O.c15cc(C#N)nn14.C4C#N |
CCCNC(=O)C1CCCN(C(=O)NCc2cscn2)C1 | 725734 | [C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][S][C][=N][Ring1][Branch1][C][Ring1][#C] | C18CCCN4C1.c19cscn1.CCC6.C38=O.C45=O.N36.N57.C79 |
CCC(C)n1ncc(C(=O)NCC(F)(F)F)c1C1CC1 | 1342841 | [C][C][C][Branch1][C][C][N][N][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N][C][C][C][Ring1][Ring1] | n15ncc4c16.C3C(F)(F)F.CCC5C.C24=O.C16CC1.N23 |
O=C(NCC1CCCO1)Nc1cccc(NC(=O)c2ccccc2)c1 | 653089 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C] | c17cccc8c1.c19ccccc1.C1%10CCCO1.O=C34.C59=O.N36.C6%10.N47.N58 |
CC(C)NC(=O)c1ccnc(N2CC3C4CCC(CC4)C3C2)c1 | 1006188 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Ring1][Branch2][C][Ring1][O][=C][Ring1][P] | N17CC2C3CCC(CC3)C2C1.c18ccnc7c1.CC6C.C58=O.N56 |
C=CCCCN(C)C(=O)Cc1c(C)nn(-c2ccc(F)cc2)c1C | 1119805 | [C][=C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][=N][C] | c15c(C)nn6c1C.c16ccc(F)cc1.C=CCCC4.C3(=O)C5.N34C |
COc1ccccc1C(C)NC(=O)COC(=O)c1cccc(O)c1 | 337343 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | c15ccccc18.c17cccc(O)c1.C3(=O)C4.C68C.C27=O.CO5.N36.O24 |
CCNC(=O)c1cnc(-c2ccc(OC)cc2OC)nc1N | 1132272 | [C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][N][=C][Ring1][S][N] | c17cnc8nc1N.c18ccc4cc15.C37=O.CC6.N36.O4C.O5C |
CCOc1ccc(C(=O)NCc2cc(-c3ccccn3)n(C)n2)cc1 | 1395313 | [C][C][O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Branch1][C][C][N][=Ring1][N][C][=C][Ring2][Ring1][=Branch1] | c16ccc8cc1.c19cc%10n(C)n1.c1%10ccccn1.C48=O.CC5.O56.N47.C79 |
CC(C)(C)OC(=O)N1CCc2cc(N)c(Cl)cc2C1 | 1279201 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][N][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][Ring1][N] | N14CCc2cc(N)c(Cl)cc2C1.CC5(C)C.C34=O.O35 |
CCOC(=O)c1noc(C)c1C(=O)Nc1ccc(Cl)cc1 | 1761900 | [C][C][O][C][=Branch1][C][=O][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16noc(C)c17.c15ccc(Cl)cc1.C26=O.C37=O.CC4.O24.N35 |
CC1CN(C(=O)c2ccc(F)cc2F)CCC1(O)C1CCOCC1 | 1405614 | [C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][C][Ring1][S][Branch1][C][O][C][C][C][O][C][C][Ring1][=Branch1] | CC1CN3CCC1(O)C1CCOCC1.c14ccc(F)cc1F.C34=O |
CCN(CCO)S(=O)(=O)c1cc(C)ccc1C | 425112 | [C][C][N][Branch1][Ring2][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C] | S4(=O)(=O)c1cc(C)ccc1C.N234.C3CO.CC2 |
Cc1cccc(C(=O)Nc2ccnn2Cc2ccccc2Cl)n1 | 248738 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring2][Ring1][=Branch1] | Cc1cccc5n1.c17ccccc1Cl.c14ccnn16.C35=O.N34.C67 |
O=C(CCc1ncc(-c2ccccc2)o1)NCCC1CCCO1 | 363887 | [O][=C][Branch2][Ring1][Ring2][C][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][N][C][C][C][C][C][C][O][Ring1][Branch1] | c16ncc7o1.c17ccccc1.O=C3CC6.C15CCCO1.C4C5.N34 |
CNC(=O)Cn1cc(NC(=O)Nc2cn[nH]c2)cn1 | 667155 | [C][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=Ring1][Branch1][C][=N][Ring1][=C] | n18cc6cn1.c17cn[nH]c1.C3(=O)C8.C45=O.CN3.N46.N57 |
O=C(Cn1cnnn1)N1CCC(CN2CCOCC2)CC1 | 653086 | [O][=C][Branch1][=Branch2][C][N][C][=N][N][=N][Ring1][Branch1][N][C][C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=N] | N13CCC6CC1.N14CCOCC1.n15cnnn1.O=C3C5.C46 |
CCc1cnc(CN(C)C(=O)NC(C)c2nc(C)cs2)s1 | 1075793 | [C][C][C][=C][N][=C][Branch2][Ring1][=Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][S][Ring2][Ring1][Ring1] | c17cnc8s1.c19nc(C)cs1.N35C.C34=O.C69C.CC7.C58.N46 |
Cc1ccc(C)c(OCC(=O)Nc2ccc(C)c(N)c2)c1 | 329528 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][N][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring2] | Cc1ccc(C)c5c1.c16ccc(C)c(N)c1.C4C3=O.O45.N36 |
CN1C(=O)CCc2cc(NS(=O)(=O)c3ccccc3)ccc21 | 291831 | [C][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][Branch1] | CN1C(=O)CCc2cc5ccc21.S4(=O)(=O)c1ccccc1.N45 |
CC(=O)Nc1cccc(-c2nccn2Cc2ccc(F)cc2)c1 | 1254282 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1] | c14cccc7c1.c16ccc(F)cc1.c17nccn15.CC3=O.N34.C56 |
COc1ccc(NC(=O)COC(=O)c2ccccc2N)cc1 | 53339 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring2][Ring1][Ring2] | c16ccc7cc1.c18ccccc1N.C4(=O)C5.C38=O.CO6.N47.O35 |
CC1(O)N(Cc2ccco2)C(=O)OC12CCCCC2 | 1140 | [C][C][Branch1][C][O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][O][C][Ring1][=N][C][C][C][C][C][Ring1][=Branch1] | CC1(O)N3C(=O)OC12CCCCC2.c14ccco1.C34 |
Cc1cc(Br)ccc1NC(=O)CNC(=O)CC#N | 57853 | [C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][#N] | Cc1cc(Br)ccc15.C3(=O)CC#N.C2(=O)C4.N25.N34 |
Cc1noc(C)c1COc1cccc(C(=O)Nc2cccnc2)c1 | 1786181 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][#C] | Cc1noc(C)c18.c15cccc7c1.c16cccnc1.C37=O.C48.O45.N36 |
CC(C)C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1 | 427753 | [C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][S] | c14cccc(S3(=O)=O)c1.N13CCCCCC1.CC(C)C4=O |
CCCCN1C(=O)C(CC(=O)NC2CC2)Sc2ncccc21 | 869010 | [C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][S][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | CCCCN1C(=O)C5Sc2ncccc21.C5C3=O.C14CC1.N34 |
COCc1cc(CNC(=O)c2ccc3c(c2)nnn3C)n[nH]1 | 917504 | [C][O][C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C][=N][NH1][Ring2][Ring1][Ring1] | c17ccc2c(c1)nnn2C.c18cc9n[nH]1.C47=O.CO5.C58.C69.N46 |
Cc1ccccc1NS(=O)(=O)c1c(C)n(C)c(=O)n(C)c1=O | 87448 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch2][=O] | S2(=O)(=O)c1c(C)n(C)c(=O)n(C)c1=O.Cc1ccccc13.N23 |
CN(C(=O)C1CC1c1ccc(F)cc1)S(C)(=O)=O | 1269349 | [C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c15ccc(F)cc1.C14CC15.S3(C)(=O)=O.CN23.C24=O |
C=CCNC(=O)C(C)Oc1ccc(Cl)c(C)c1 | 731161 | [C][=C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][Branch2] | c14ccc(Cl)c(C)c1.C2(=O)C3C.C=CC5.N25.O34 |
COC(=O)C(CC(C)C)NC(=O)c1oc2ccc(F)cc2c1C | 374630 | [C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C] | c16oc2ccc(F)cc2c1C.C3(=O)C5CC(C)C.C46=O.CO3.N45 |
COc1ccc(Nc2ccccc2C(=O)N2CC(CO)C2)cc1 | 1488233 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][O][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c14ccc5cc1.c16ccccc17.N13CC8C1.C37=O.CO4.N56.C8O |
OC1CCN(c2ccnc(N3CCC(Oc4cccnc4)CC3)n2)C1 | 888479 | [O][C][C][C][N][Branch2][Ring1][S][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N][=N][Ring2][Ring1][Ring1][C][Ring2][Ring1][Branch2] | c17ccnc8n1.N18CCC5CC1.OC1CCN7C1.c16cccnc1.O56 |
CC(=O)NC(CC(=O)NC(C)CO)c1ccc(C)cc1 | 1554710 | [C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c16ccc(C)cc1.C46CC3=O.C5(C)CO.CC2=O.N24.N35 |
CC(=O)Nc1ccc(CC(=O)OCc2nc(C)no2)cc1 | 389644 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][O][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][=C][Ring1][P] | c16ccc8cc1.c17nc(C)no1.C8C3=O.CC4=O.N46.O35.C57 |
O=C(NCc1csc(=O)[nH]1)c1cn(Cc2cccs2)nn1 | 1333225 | [O][=C][Branch1][=N][N][C][C][=C][S][C][=Branch1][C][=O][NH1][Ring1][=Branch1][C][=C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][=N][Ring1][O] | c17csc(=O)[nH]1.c15cn6nn1.c18cccs1.O=C35.N34.C47.C68 |
CCOC(=O)C1CCC(NC(=O)Nc2cnccc2C)C1 | 1906525 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][Branch1][S][N][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] | c17cnccc1C.C19CCC8C1.C39=O.C45=O.CC6.O36.N48.N57 |
O=C(NCc1cccs1)c1nnn2c1c(=O)[nH]c1cc(F)ccc12 | 1087903 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][C][N][=N][N][C][=Ring1][Branch1][C][=Branch1][C][=O][NH1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][N] | c15nnn2c1c(=O)[nH]c1cc(F)ccc12.c16cccs1.O=C35.N34.C46 |
O=C(NCc1cccnc1)Nc1ccc(Cl)c(OC(F)F)c1 | 1541256 | [O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][O] | c16ccc(Cl)c4c1.c17cccnc1.O4C(F)F.O=C23.N25.C57.N36 |
O=C(NCCc1ccccc1)c1nnc(-c2cccnc2)o1 | 143812 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][O] | c16ccccc1.c15nnc7o1.c17cccnc1.O=C35.C4C6.N34 |
COc1ccc(CN(C)C(C)CC#N)c(OC)c1OC | 1542130 | [C][O][C][=C][C][=C][Branch1][=N][C][N][Branch1][C][C][C][Branch1][C][C][C][C][#N][C][Branch1][Ring1][O][C][=C][Ring1][S][O][C] | c12ccc7c3c14.C6(C)CC#N.N56C.CO2.C57.O3C.O4C |
CC(C)Cc1ncc(CN2CCCC(c3nccs3)C2)s1 | 1920324 | [C][C][Branch1][C][C][C][C][=N][C][=C][Branch2][Ring1][Ring1][C][N][C][C][C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][O][S][Ring1][P] | N14CCCC7C1.c15ncc6s1.c17nccs1.CC(C)C5.C46 |
Cc1oc(-c2ccc(F)cc2)cc1C(=O)Nc1nccs1 | 521031 | [C][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=Ring1][N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | Cc1oc6cc15.c16ccc(F)cc1.c14nccs1.C35=O.N34 |
O=C(CSc1nnnn1-c1ccc(O)cc1)c1ccc(Cl)cc1 | 148966 | [O][=C][Branch2][Ring1][Branch1][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14ccc(O)cc1.c13ccc(Cl)cc1.c15nnnn14.O=C3C2.S25 |
Cc1ccc(-c2cccc(C(C)O)n2)c(-n2cccn2)c1 | 1928439 | [C][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][O][=N][Ring1][=Branch2][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring2][Ring1][Ring2] | Cc1ccc5c4c1.c15cccc3n1.n14cccn1.C3(C)O |
O=C(OCc1cnns1)c1cnn(Cc2ccccc2)c1 | 1924044 | [O][=C][Branch1][#Branch2][O][C][C][=C][N][=N][S][Ring1][Branch1][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N] | c15cnn6c1.c18ccccc1.c17cnns1.O=C35.O34.C47.C68 |
O=C(Nn1ccc2c(cnc3ccnn32)c1=O)c1cccnc1 | 525314 | [O][=C][Branch2][Ring1][Branch2][N][N][C][=C][C][=C][Branch1][N][C][=N][C][=C][C][=N][N][Ring1][Branch1][Ring1][=Branch2][C][Ring1][=N][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | O=C4Nn1ccc2c(cnc3ccnn32)c1=O.c14cccnc1 |
CC(=O)Nc1ccc(-c2nc3ccc(C)cc3c(=O)o2)cc1 | 21220 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][Ring1][N][C][=C][Ring2][Ring1][C] | c16nc2ccc(C)cc2c(=O)o1.c15ccc6cc1.CC4=O.N45 |
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