SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(C)C(NC(=O)Cn1cnnc1C#N)c1cccs1 | 1611091 | [C][C][Branch1][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][N][C][=N][N][=C][Ring1][Branch1][C][#N][C][=C][C][=C][S][Ring1][Branch1] | n14cnnc1C#N.CC(C)C35.c15cccs1.C2(=O)C4.N23 |
Nc1nc(SCC(=O)N2CCCC3CCCCC32)n[nH]1 | 162895 | [N][C][=N][C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch2][=N][NH1][Ring2][Ring1][Ring1] | N14CCCC2CCCCC21.Nc1nc6n[nH]1.C5C4=O.S56 |
N#CC(C(=O)c1cc2cc(F)ccc2o1)c1nnc2n1CCCCC2 | 1546184 | [N][#C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1] | c13cc2cc(F)ccc2o1.c14nnc2n1CCCCC2.N#CC4C3=O |
Cc1ccc(OCC(=O)c2ccccc2)c(S(=O)(=O)N(C)C)c1 | 648008 | [C][C][=C][C][=C][Branch1][#C][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc4c(S5(=O)=O)c1.c16ccccc1.C3C6=O.N5(C)C.O34 |
Cc1c(C(=O)N2CCN(CCc3ccccc3)CC2)cnn1C | 422933 | [C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][C][=N][N][Ring2][Ring1][Branch1][C] | Cc1c6cnn1C.N14CCN5CC1.c17ccccc1.C46=O.C5C7 |
CN(C(=O)OC(C)(C)C)C1CCCN(c2ncc(Cl)cn2)C1 | 1448978 | [C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][N][Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][Ring1][=N] | C17CCCN6C1.c16ncc(Cl)cn1.C5(C)(C)C.CN47.C34=O.O35 |
Cc1c(Nc2ncnc3c2cnn3C)c(=O)n(-c2ccccc2)n1C | 195709 | [C][C][=C][Branch1][S][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][#Branch1][C] | c14ncnc2c1cnn2C.Cc1c5c(=O)n6n1C.c16ccccc1.N45 |
CCCCc1nnc(NC(=O)C2Cc3ccccc3C(=O)O2)s1 | 359450 | [C][C][C][C][C][=N][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][O][S][Ring2][Ring1][Ring1] | C16Cc2ccccc2C(=O)O1.c17nnc5s1.CCCC7.C46=O.N45 |
O=C(NCC#CCOc1cccc2ccccc12)c1cnccn1 | 1399786 | [O][=C][Branch2][Ring1][Branch1][N][C][C][#C][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][N][=C][C][=N][Ring1][=Branch1] | c15cccc2ccccc12.c17cnccn1.C6C#CC4.O=C37.N36.O45 |
N#Cc1c[nH]c(C(=O)N2CCOCC2CC(=O)c2ccccc2)c1 | 1479986 | [N][#C][C][=C][NH1][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][=C][Ring2][Ring1][=Branch1] | N#Cc1c[nH]c4c1.N13CCOCC16.c15ccccc1.C6C5=O.C34=O |
CC(CCc1cccn1C)NC(=O)N(C)C(C)C1CC1 | 1721912 | [C][C][Branch1][O][C][C][C][=C][C][=C][N][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][C][Ring1][Ring1] | c16cccn1C.CC4CC6.C23=O.N35C.C57C.C17CC1.N24 |
Cn1cnc(CNCc2cc(F)cc3cccnc23)n1 | 1437961 | [C][N][C][=N][C][Branch2][Ring1][Branch1][C][N][C][C][=C][C][Branch1][C][F][=C][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | c17cc(F)cc2cccnc12.Cn1cnc6n1.C46.N45.C57 |
Cc1cc(OC(C)C(=O)OCCN2CCCC2=O)ccc1Cl | 1159814 | [C][C][=C][C][Branch2][Ring1][Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][N][C][C][C][C][Ring1][Branch1][=O][=C][C][=C][Ring2][Ring1][Ring2][Cl] | Cc1cc6ccc1Cl.N17CCCC1=O.C4(C)C3=O.C5C7.O46.O35 |
Cc1nc2ccc(NC(=O)NCCC(=O)Nc3ccccc3)cc2o1 | 1725811 | [C][C][=N][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][O][Ring2][Ring1][Branch2] | Cc1nc2ccc8cc2o1.c19ccccc1.C7CC6=O.C45=O.N48.N57.N69 |
CCOc1ccc(F)c(C(=O)N2CC(C)Oc3ncccc32)c1F | 1357588 | [C][C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][Ring2][Ring1][Ring2][F] | N14CC(C)Oc2ncccc21.c16ccc(F)c7c1F.C47=O.CC5.O56 |
CCOC(=O)CCNC(=O)c1cccc(C(N)=O)c1 | 595398 | [C][C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2] | c16cccc7c1.C2(=O)CC5.C36=O.C7(N)=O.CC4.O24.N35 |
CC(C)CNC(=O)c1cc(-n2ccnc2)ccc1F | 1098691 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][C][=C][Ring1][O][F] | c15cc6ccc1F.n16ccnc1.CC(C)C4.C35=O.N34 |
CC(C)C(=O)c1ccc(S(=O)(=O)CC(N)=O)cc1 | 797133 | [C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][N][=O][C][=C][Ring1][=N] | c12ccc(S(=O)(=O)CC(N)=O)cc1.CC(C)C2=O |
CC(C)(C)NC(=O)c1ccc(NCC(=O)NCc2ccccc2)cc1 | 897440 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c19ccc8cc1.c1%10ccccc1.CC5(C)C.C6C4=O.C39=O.N35.N68.N47.C7%10 |
CC(=O)c1cccc(NCc2nc(C(C)(C)C)no2)c1 | 655564 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=Branch2][=C][Ring1][P] | c15cccc4c1.c16nc7no1.C7(C)(C)C.CC5=O.N34.C36 |
CCCc1nnc(NC(=O)Cc2ccc(C)cc2)s1 | 820977 | [C][C][C][C][=N][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][Ring1][S] | c16ccc(C)cc1.c15nnc4s1.C3(=O)C6.CCC5.N34 |
Cc1cc(C(=O)NC(C)c2ccc(F)cc2Cl)on1 | 1209368 | [C][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][O][N][=Ring2][Ring1][C] | c16ccc(F)cc1Cl.Cc1cc5on1.C35=O.C46C.N34 |
CC1CN(Cc2c(F)cccc2Cl)CC(C)O1 | 309572 | [C][C][C][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][Branch1][C][C][O][Ring1][S] | CC1CN3CC(C)O1.c14c(F)cccc1Cl.C34 |
O=C(CNC(=O)c1cc2ccccc2[nH]1)Nc1nccs1 | 258576 | [O][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1] | c17cc2ccccc2[nH]1.c16nccs1.O=C3C5.C47=O.N45.N36 |
Cc1ccc(NC(=O)N(C)C2CC2)cc1N1CCCS1(=O)=O | 1166274 | [C][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][Ring1][C][=C][Ring1][=C][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O] | Cc1ccc5cc16.N16CCCS1(=O)=O.C34=O.N47C.C17CC1.N35 |
CCS(=O)(=O)N1CCC(NC(=O)CCn2nc(C)cc2C)CC1 | 361148 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][C][Ring2][Ring1][C] | N14CCC5CC1.n16nc(C)cc1C.CCS4(=O)=O.C3(=O)CC6.N35 |
Cc1cnc(-c2cccc(NC(=O)CCCN3CCOC3=O)c2)o1 | 905387 | [C][C][=C][N][=C][Branch2][Ring1][N][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][N][C][C][O][C][Ring1][Branch1][=O][=C][Ring2][Ring1][C][O][Ring2][Ring1][#Branch1] | c17cccc5c1.Cc1cnc7o1.C4(=O)CCC6.N16CCOC1=O.N45 |
CC(C)C(C)(C#N)NC(=O)CSc1cc(F)ccc1F | 160699 | [C][C][Branch1][C][C][C][Branch1][C][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][S][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c15cc(F)ccc1F.CC(C)C3(C)C#N.C2(=O)C4.N23.S45 |
CN(CC(O)COCc1ccccc1)c1ccc(F)c(F)c1 | 1559209 | [C][N][Branch1][P][C][C][Branch1][C][O][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c15ccc(F)c(F)c1.c16ccccc1.C4C(O)C2.CN45.O23.C36 |
CCCNC(=O)Cn1nc(C)n2c(cc3sccc32)c1=O | 221622 | [C][C][C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][N][C][=Branch1][O][=C][C][S][C][=C][C][=Ring1][Branch1][Ring1][Branch2][C][Ring1][=N][=O] | n16nc(C)n2c(cc3sccc32)c1=O.C4(=O)C6.CCC5.N45 |
CCOc1ccc(CC(=O)Nc2cccc(N3CCOC3=O)c2)cc1 | 1631478 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][=C][Ring1][N][C][=C][Ring2][Ring1][=Branch1] | c16ccc8cc1.c17cccc9c1.N19CCOC1=O.C8C4=O.CC5.O56.N47 |
CC(CCc1ccc(O)cc1)NC1=NS(=O)(=O)c2ccccc21 | 1624589 | [C][C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | N3C1=NS(=O)(=O)c2ccccc21.c14ccc(O)cc1.CC3CC4 |
CNc1ccc(C)cc1C(=O)NC1CCCCC1O | 735371 | [C][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][O] | c13ccc(C)cc15.C14CCCCC1O.C25=O.CN3.N24 |
CCC(C)c1ccccc1OCC(=O)N1CCNCC1 | 306762 | [C][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1] | c15ccccc14.N12CCNCC1.CCC5C.C3C2=O.O34 |
COc1cc(N2CC3COCC3(COCc3ccncc3)C2)ncn1 | 1500832 | [C][O][C][=C][C][Branch2][Ring1][#Branch2][N][C][C][C][O][C][C][Ring1][Branch1][Branch1][N][C][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][P][=N][C][=N][Ring2][Ring1][#Branch1] | N17CC2COCC28C1.c16cc7ncn1.c19ccncc1.CO6.C48.O45.C59 |
Cc1csc(NC(=O)NCCOc2ccc3c(c2)CCC(=O)N3)n1 | 1229665 | [C][C][=C][S][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][=N][Ring2][Ring1][#Branch1] | c17ccc2c(c1)CCC(=O)N2.Cc1csc9n1.C45=O.C8C6.N49.N58.O67 |
Cc1ccc2oc(C(=O)N(C)Cc3c(C)nn(C)c3C)c(C)c2c1 | 301156 | [C][C][=C][C][=C][O][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][=C][Branch1][C][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | Cc1ccc2oc6c(C)c2c1.c17c(C)nn(C)c1C.C46=O.N45C.C57 |
CCOC(=O)CCOc1cccc2c1OC(C)(C)C2 | 480079 | [C][C][O][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1] | c16cccc2c1OC(C)(C)C2.C3(=O)CC5.CC4.O34.O56 |
Cn1ccc(NC(=O)c2ccc(Sc3ccccc3Cl)nn2)n1 | 1210603 | [C][N][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=N][Ring1][=C][=N][Ring2][Ring1][=Branch1] | c16ccc7nn1.c18ccccc1Cl.Cn1ccc5n1.C46=O.N45.S78 |
O=C1CC(c2nc(-c3cc4ccccc4o3)no2)c2ccccc2N1 | 1309635 | [O][=C][C][C][Branch2][Ring1][#Branch1][C][=N][C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=N][O][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Branch2] | O=C1CC(c2nc5no2)c2ccccc2N1.c15cc2ccccc2o1 |
COC(=O)c1ccccc1Cc1ccccc1C(=O)OC | 120778 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C] | c14ccccc16.c17ccccc15.C24=O.C35=O.CO2.C67.O3C |
CCn1c(C(=O)NCc2ccccc2)cc2cc(NC(C)=O)ccc21 | 1519989 | [C][C][N][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][Ring2][Ring1][#Branch1] | n18c7cc2cc6ccc21.c19ccccc1.C37=O.C4(C)=O.CC8.N35.C59.N46 |
COCC(C)NC(=O)CCOc1ccccc1C | 801973 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c15ccccc1C.C2(=O)CC4.C3C6C.CO3.N26.O45 |
N#CCOc1cccc(CC(=O)N2CCCC(Cn3cncn3)C2)c1 | 1357374 | [N][#C][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][N][=C][Ring2][Ring1][Branch1] | c16cccc9c1.N14CCCC8C1.n17cncn1.C9C4=O.N#CC5.O56.C78 |
CCN(CC)C(=O)CCC(=O)NC(C)C(C)(C)C | 1298638 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C] | C1(=O)CCC2=O.C5(C)C(C)(C)C.N134.CC3.C4C.N25 |
Cc1ncc(CN(C)C(=O)c2ccc(-c3ccsc3)nc2C)s1 | 946412 | [C][C][=N][C][=C][Branch2][Ring1][N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][N][=C][Ring1][O][C][S][Ring2][Ring1][=Branch1] | c16ccc8nc1C.Cc1ncc7s1.c18ccsc1.N45C.C46=O.C57 |
COCCCC(=O)N1CCN(c2ncccc2C#N)CC1 | 1208736 | [C][O][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][Ring1][=C] | c15ncccc1C#N.N13CCN5CC1.C4CCC3=O.CO4 |
O=C(Nc1cc(C2CCOCC2)[nH]n1)c1cc(F)ccc1O | 1233505 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][NH1][N][=Ring1][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O] | c15cc(F)ccc1O.c14cc6[nH]n1.C16CCOCC1.O=C35.N34 |
COc1ccc(OC)c(CC(=O)NC2CCCCC2C)c1 | 1577934 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c14ccc5c7c1.C16CCCCC1C.C7C3=O.CO4.O5C.N36 |
CC(C)(CC(=O)N1CCN(c2cnccn2)CC1)c1ccccc1 | 986309 | [C][C][Branch1][C][C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC5(C)CC3=O.N13CCN4CC1.c14cnccn1.c15ccccc1 |
CCNC(=O)CN(C)C(=O)Cc1c(Cl)cccc1Cl | 676094 | [C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | c16c(Cl)cccc1Cl.C2(=O)C5.C3(=O)C6.N35C.CC4.N24 |
CN(Cc1cc(=O)[nH]c2ccccc12)C(=O)Nc1ccccc1 | 1789539 | [C][N][Branch2][Ring1][Ring1][C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17cc(=O)[nH]c2ccccc12.c16ccccc1.CN35.C34=O.C57.N46 |
CN(CC1CCOC1)C(=O)Cn1c(=O)ccc2ccccc21 | 1473841 | [C][N][Branch1][=Branch2][C][C][C][C][O][C][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | n15c(=O)ccc2ccccc21.C16CCOC1.C3(=O)C5.CN34.C46 |
CN(C)C(=O)COc1ccc(NC(=O)CC2CCCC2)cc1 | 437778 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C] | c16ccc7cc1.C18CCCC1.C3(=O)C5.C4(=O)C8.CN3C.O56.N47 |
CCn1c(=O)c2c(nc3n2CCN3c2ccc(F)cc2)n(C)c1=O | 66706 | [C][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=O] | n15c(=O)c2c(nc3n2CCN34)n(C)c1=O.c14ccc(F)cc1.CC5 |
Cc1nnc2n1CCN(C(=O)c1cnc(-c3ccco3)s1)C2 | 953758 | [C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][S][Ring1][#Branch2][C][Ring2][Ring1][C] | Cc1nnc2n1CCN4C2.c15cnc6s1.c16ccco1.C45=O |
CCCOc1ccc(OC(=O)Cn2ccc(=O)n(C)c2=O)cc1 | 1634394 | [C][C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][=O][C][=C][Ring2][Ring1][Ring1] | n17ccc(=O)n(C)c1=O.c15ccc6cc1.C3(=O)C7.CCC4.O45.O36 |
COc1cc(CO)cc(Br)c1OCC(N)=O | 32542 | [C][O][C][=C][C][Branch1][Ring1][C][O][=C][C][Branch1][C][Br][=C][Ring1][=Branch2][O][C][C][Branch1][C][N][=O] | c13cc5cc(Br)c14.C2C(N)=O.CO3.C5O.O24 |
CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccs1 | 1603745 | [C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c15cccc(F)c1.c16cccs1.C4C2=O.CN34.C36=O.N25 |
NC(=O)N1CCC(Nc2ccc3sccc3c2)CC1 | 488452 | [N][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][N][C][=C][C][=C][S][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][Ring1][S] | c15ccc2sccc2c1.N14CCC6CC1.NC4=O.N56 |
O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)Nc1ccccn1 | 186030 | [O][=C][Branch2][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | n15c(=O)[nH]c2ccccc2c1=O.O=C3CCC5.c14ccccn1.N34 |
O=C(NC(Cc1ccccc1)C(=O)NC1CC1)c1cccs1 | 123245 | [O][=C][Branch2][Ring1][Branch2][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][C][=C][S][Ring1][Branch1] | C4(C7)C3=O.c17ccccc1.c16cccs1.O=C26.C15CC1.N24.N35 |
Cc1nc(CCC(=O)Nc2ccc(C(=O)NCC(N)=O)cc2)cs1 | 995933 | [C][C][=N][C][Branch2][Ring1][=N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O][C][=C][Ring1][=N][=C][S][Ring2][Ring1][#Branch1] | c16ccc7cc1.Cc1nc8cs1.C8CC3=O.C5C(N)=O.C47=O.N36.N45 |
COCCN1CCN(Cc2csc(Cc3ccccc3)n2)CC1=O | 1413125 | [C][O][C][C][N][C][C][N][Branch2][Ring1][Ring2][C][C][=C][S][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N][C][C][Ring2][Ring1][Ring1][=O] | N16CCN5CC1=O.c17csc8n1.c19ccccc1.C4C6.CO4.C57.C89 |
Cc1cccnc1CNC(=O)Nc1c(C)cnn1CC1CC1 | 1925226 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=N][N][Ring1][=Branch1][C][C][C][C][Ring1][Ring1] | Cc1cccnc17.c15c(C)cnn16.C23=O.C18CC1.C47.N24.N35.C68 |
Cn1c(SCCCOc2cccc3ccccc23)n[nH]c1=O | 1231576 | [C][N][C][Branch2][Ring1][Ring2][S][C][C][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][NH1][C][Ring2][Ring1][Ring2][=O] | c15cccc2ccccc12.Cn1c7n[nH]c1=O.C6CC4.S67.O45 |
Cc1cc2c(=O)n(CCC(=O)N3CCCC3C)cnc2s1 | 1337931 | [C][C][=C][C][C][=Branch1][C][=O][N][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][=N][C][=Ring1][P][S][Ring2][Ring1][Ring2] | Cc1cc2c(=O)n5cnc2s1.N14CCCC1C.C5CC4=O |
NC(=O)NCc1ccc(C(=O)OCC2CCCCC2)cc1 | 344704 | [N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S] | c19ccc7cc1.C18CCCCC1.NC4=O.C37=O.N46.C69.O35.C58 |
CCN(CC)C(=O)Nc1cc(NC(C)=O)ccc1F | 1195896 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][F] | c17cc8ccc1F.N256.C23=O.C4(C)=O.CC5.C6C.N37.N48 |
CCn1c(C)nc2cc(NC(=O)CC3CCCCO3)ccc21 | 309750 | [C][C][N][C][Branch1][C][C][=N][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][C][O][Ring1][=Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][Ring2] | n16c(C)nc2cc5ccc21.C17CCCCO1.C4(=O)C7.CC6.N45 |
Cc1nc2cc(NC(=O)c3cccc(NS(C)(=O)=O)c3)ccc2o1 | 1610353 | [C][C][=N][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O][=C][C][=C][Ring2][Ring1][Ring2][O][Ring2][Ring1][#Branch1] | Cc1nc2cc6ccc2o1.c18cccc7c1.S5(C)(=O)=O.C48=O.N46.N57 |
CN(C)C(C(=O)NCC(=O)NC1CC1)c1ccccc1F | 1403966 | [C][N][Branch1][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c17ccccc1F.C47C2=O.C5C3=O.CN4C.C16CC1.N25.N36 |
Cc1cccc(-n2cc(C(=O)Nc3cccc(-n4cnnc4)c3)nn2)c1 | 1342575 | [C][C][=C][C][=C][C][Branch2][Ring2][C][N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=C][Ring1][O][N][=N][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2] | Cc1cccc8c1.c16cccc9c1.n18cc7nn1.n19cnnc1.C57=O.N56 |
CC(C)NC(=O)CCCC(=O)c1cc(F)ccc1F | 706422 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | C2(=O)CCCC4=O.c14cc(F)ccc1F.CC3C.N23 |
COc1ccccc1OCC(=O)Nc1ccc(F)cc1C | 127270 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C] | c16ccc(F)cc1C.c14ccccc15.C3C2=O.CO4.O35.N26 |
COC(=O)CCNC(=O)Cn1cnc(C2CCC2)cc1=O | 1344080 | [C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=C][C][Ring1][#Branch2][=O] | n16cnc7cc1=O.C3(=O)CC5.C4(=O)C6.C17CCC1.CO3.N45 |
Cc1ccc(C)c(NC(=O)C2CC(=O)N(C3CCCC3)C2)c1 | 155403 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][O][=C][Ring2][Ring1][Branch1] | Cc1ccc(C)c5c1.C16CC(=O)N7C1.C17CCCC1.C46=O.N45 |
CCOC(=O)c1ccn(-c2ccc(NC(=O)c3cc(C)n[nH]3)cc2)n1 | 1844549 | [C][C][O][C][=Branch1][C][=O][C][C][=C][N][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][NH1][Ring1][=Branch1][C][=C][Ring1][#C][N][=Ring2][Ring1][Ring2] | c1%10ccc7cc1.c18ccn%10n1.c19cc(C)n[nH]1.C48=O.C59=O.CC6.O46.N57 |
NC(=O)COCCNC(=O)C1CC1c1ccc(Br)cc1 | 1350952 | [N][C][=Branch1][C][=O][C][O][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c17ccc(Br)cc1.NC(=O)C3.C16CC17.C4C5.C26=O.O34.N25 |
O=C(Nc1ccc(OC(=O)C2CCC2)cc1)c1ccco1 | 724131 | [O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][=C][Ring1][=N][C][=C][C][=C][O][Ring1][Branch1] | c16ccc5cc1.c17ccco1.C18CCC1.O=C47.C38=O.N46.O35 |
Cc1cc(C(=O)OCC(=O)NC2CCCCC2C)on1 | 118038 | [C][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][O][N][=Ring2][Ring1][Ring1] | C16CCCCC1C.Cc1cc7on1.C5C4=O.C37=O.O35.N46 |
C=CCNC(=O)CC1CC(=O)Oc2cccc(Cl)c21 | 1235906 | [C][=C][C][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Ring1][N] | C3(=O)CC1CC(=O)Oc2cccc(Cl)c21.C=CC4.N34 |
CNC(=O)NCC(=O)NCCc1ccc(C)c(OC)c1 | 1337391 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2] | c18ccc(C)c5c1.C6C4=O.C23=O.C7C8.CN2.N36.N47.O5C |
CCc1ncncc1C(=O)NCCNc1ncc(Cl)cc1Cl | 882298 | [C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c15ncc(Cl)cc1Cl.c17ncncc16.C26=O.C3C4.CC7.N23.N45 |
Cc1cc(C(=O)OC(C)C(=O)Nc2cc(C)on2)c2ccccc2n1 | 150872 | [C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2] | Cc1cc7c2ccccc2n1.c16cc(C)on1.C5(C)C4=O.C37=O.O35.N46 |
COc1ccc(F)cc1NC(=O)NCc1ncccc1F | 1424906 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][Ring1][=Branch1][F] | c14ccc(F)cc16.c17ncccc1F.C23=O.CO4.N26.N35.C57 |
N#Cc1cccc(NC(=O)CCCSc2ccccc2)c1 | 200272 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | N#Cc1cccc5c1.C3(=O)CCC4.c16ccccc1.N35.S46 |
CCN(CC)C(=O)c1ccc(NC(=O)CCc2ccc(F)cc2)cc1 | 1213761 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c18ccc7cc1.c19ccc(F)cc1.C4(=O)CC9.N356.C38=O.CC5.C6C.N47 |
CCC(=O)C(C)Sc1nnc(-c2ccco2)n1C | 1233697 | [C][C][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][#Branch2][C] | c14nnc5n1C.CCC(=O)C3C.c15ccco1.S34 |
Cc1nc(CC(=O)N(C)Cc2cc(C(C)(C)C)n[nH]2)c(C)s1 | 914283 | [C][C][=N][C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][NH1][Ring1][=Branch2][=C][Branch1][C][C][S][Ring2][Ring1][Branch1] | Cc1nc5c(C)s1.c16cc7n[nH]1.C5C3=O.C7(C)(C)C.N34C.C46 |
COCCN1CC(C(=O)N2CCCCCC2)CC1=O | 607293 | [C][O][C][C][N][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][C][Ring1][=C][=O] | N16CC5CC1=O.N13CCCCCC1.C4C6.C35=O.CO4 |
CCCCc1nnc(NC(=O)N(C)Cc2ccc(C)s2)s1 | 1708979 | [C][C][C][C][C][=N][N][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][S][Ring1][P] | c17nnc6s1.c18ccc(C)s1.CCCC7.C34=O.N45C.N36.C58 |
CC(=O)N1CCN(C(=O)C2CCCN(C(=O)NC3CC3)C2)CC1 | 594696 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][C][N][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][Ring1][N][C][C][Ring2][Ring1][Ring2] | N14CCN5CC1.C19CCCN6C1.CC4=O.C59=O.C67=O.C18CC1.N78 |
CC(Cn1cccn1)NC(=O)c1cc(C(C)C)n(C(C)(C)C)n1 | 732507 | [C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=Ring1][N] | c14cc7n6n1.n15cccn1.CC3C5.C6(C)(C)C.C24=O.C7(C)C.N23 |
CCCC1CN(C(=O)CCOc2cccc(C(N)=O)c2)CCO1 | 1331636 | [C][C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][C][O][Ring2][Ring1][Ring2] | C17CN3CCO1.c15cccc6c1.C3(=O)CC4.CCC7.C6(N)=O.O45 |
CCCOc1cc(CNC(=O)Nc2cccc3cnccc23)ccn1 | 1747910 | [C][C][C][O][C][=C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][C][=N][Ring2][Ring1][Branch1] | c19cccc2cnccc12.c17cc%10ccn1.CCC6.C45=O.O67.C8%10.N48.N59 |
CCOc1ncccc1C(=O)NC(C)c1ccccc1Cl | 284316 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c14ncccc16.c17ccccc1Cl.C26=O.C57C.CC3.O34.N25 |
O=C(CC1CCOCC1)NC1(c2ccc(F)cc2F)CCOCC1 | 1360435 | [O][=C][Branch1][#Branch2][C][C][C][C][O][C][C][Ring1][=Branch1][N][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][O][C][C][Ring1][=C] | c16ccc(F)cc1F.C146CCOCC1.C15CCOCC1.O=C3C5.N34 |
Cc1noc(C)c1C(C)NC(=O)N(C)Cc1ccc(F)cc1 | 1047362 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1noc(C)c16.c17ccc(F)cc1.C46C.C23=O.N35C.N24.C57 |
Cc1ccc(-c2ccc(C(=O)N(C)CCNC(=O)C(C)C)s2)o1 | 1542828 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][S][Ring1][P][O][Ring2][Ring1][=Branch1] | Cc1ccc8o1.c18ccc7s1.C4(=O)C(C)C.C37=O.N35C.C5C6.N46 |
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