SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
NC(=O)c1cccc(NC(=O)CCSc2ccc(F)cc2)c1 | 482587 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1] | c16cccc5c1.c17ccc(F)cc1.C3(=O)CC4.NC6=O.N35.S47 |
CCN(C(=O)CS(=O)(=O)c1cccc(OC)c1)c1ccccc1 | 1655003 | [C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)CS(=O)(=O)c1cccc3c1.c15ccccc1.N245.CC4.O3C |
COc1ncc(C)cc1NC(=O)c1cn(C)nc1C(C)(C)C | 1920462 | [C][O][C][=N][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] | c13ncc(C)cc14.c15cn(C)nc16.C6(C)(C)C.C25=O.CO3.N24 |
CC(=O)Nc1cccc(NC(=O)c2ccc3[nH]cnc3c2)c1 | 289763 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][Ring2][Ring1][C] | c18ccc2[nH]cnc2c1.c16cccc7c1.CC4=O.C58=O.N46.N57 |
CCOc1ccc(C(=O)Nc2ccc(CC)cc2)nn1 | 835800 | [C][C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2][N][=N][Ring1][P] | c15ccc7nn1.c16ccc8cc1.C37=O.CC4.O45.N36.C8C |
COCCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(O)cc12 | 1780816 | [C][O][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring2][Ring1][C][Ring1][#Branch1] | c16c(C)n7c2ccc(O)cc12.c18ccccc1.C4C5.C36=O.CO4.O35.C78 |
N#CC1CCCN(C(=O)c2ccc(F)c(F)c2)C1 | 1671842 | [N][#C][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][S] | N#CC1CCCN3C1.c14ccc(F)c(F)c1.C34=O |
Cc1ccc(C(=O)N(C)C2CCCc3ccccc32)cn1 | 366042 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=N][Ring2][Ring1][Ring2] | N4(C)C1CCCc2ccccc21.Cc1ccc5cn1.C45=O |
CCN(C(=O)CN1CC(C)Oc2ccc(N)cc21)c1cccc(C)c1 | 312399 | [C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][N][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Ring1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | N15CC(C)Oc2ccc(N)cc21.c16cccc(C)c1.C3(=O)C5.N346.CC4 |
O=C(c1ccccc1Br)N1CCCCCC1 | 16990 | [O][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][C][C][C][C][Ring1][#Branch1] | c13ccccc1Br.N12CCCCCC1.O=C23 |
COCC(=O)N1CCc2onc(CNc3ncccn3)c2C1 | 1751094 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][O][N][=C][Branch1][O][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=Ring1][=N][C][Ring1][P] | N14CCc2onc8c2C1.c17ncccn1.C5C4=O.CO5.C68.N67 |
COC(=O)C(CC(C)C)NC(=O)Cc1c[nH]c2c(C)cccc12 | 1179835 | [C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1] | c16c[nH]c2c(C)cccc12.C3(=O)C5CC(C)C.C4(=O)C6.CO3.N45 |
CCOC(=O)c1nccn1Cc1nc(-c2cccs2)no1 | 1004732 | [C][C][O][C][=Branch1][C][=O][C][=N][C][=C][N][Ring1][Branch1][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2] | c15nccn16.c17nc8no1.c18cccs1.C35=O.CC4.O34.C67 |
O=C(Nc1ccccc1O)c1cccc(OCc2cscn2)c1 | 1187607 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][Branch1][#Branch2][O][C][C][=C][S][C][=N][Ring1][Branch1][=C][Ring1][=N] | c16ccccc1O.c17cccc5c1.c18cscn1.O=C37.N36.O45.C48 |
CC(=O)Nc1ccccc1OC(C)C(=O)N1CCNCC1 | 306496 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1] | c16ccccc15.N13CCNCC1.C4(C)C3=O.CC2=O.N26.O45 |
Cc1ncccc1CN1CCC(Oc2cccnc2)C1 | 1447215 | [C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][N] | Cc1ncccc16.N15CCC3C1.c14cccnc1.C56.O34 |
Cc1ccc(C2CN(C(=O)C3CCCO3)CCO2)cc1 | 550778 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][C][O][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | Cc1ccc6cc1.C16CN4CCO1.C15CCCO1.C45=O |
CC(C)c1cc(C(=O)NCC2CCN(c3cnn(C)c(=O)c3)C2)no1 | 1713289 | [C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][#C][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][Ring1][=N][=N][O][Ring2][Ring1][=Branch1] | c16cnn(C)c(=O)c1.c18cc7no1.C19CCN6C1.CC8C.C47=O.N45.C59 |
CCc1cccc(NC(=O)CCc2c(C)noc2C)c1 | 1777662 | [C][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c15cccc4c1.c16c(C)noc1C.C3(=O)CC6.CC5.N34 |
Cc1nn(C(=O)OC(C)(C)C)cc1Br | 1681997 | [C][C][=N][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][N][Br] | Cc1nn(C2=O)cc1Br.C3(C)(C)C.O23 |
CNC(=O)CN(C)S(=O)(=O)c1cc(C)c(C)cc1N | 488303 | [C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][N] | S4(=O)(=O)c1cc(C)c(C)cc1N.C2(=O)C3.N34C.CN2 |
CCn1cc(C2CCN(C(=O)c3cccc(OC)c3F)CC2)cn1 | 1395794 | [C][C][N][C][=C][Branch2][Ring1][=N][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][F][C][C][Ring1][P][C][=N][Ring2][Ring1][=Branch1] | c16cccc5c1F.C18CCN4CC1.n17cc8cn1.C46=O.CC7.O5C |
Cc1nn(C)c(C)c1CCC(=O)Nc1nc(C2CC2)cs1 | 383832 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][S][Ring1][Branch2] | Cc1nn(C)c(C)c15.c14nc6cs1.C5CC3=O.C16CC1.N34 |
CCc1[nH]nc(C(=O)N(C)CC(C)C(=O)OC)c1N | 718404 | [C][C][C][NH1][N][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=Ring1][S][N] | c16[nH]nc5c1N.C4C(C)C2=O.C35=O.N34C.CC6.O2C |
CCNC(=O)c1cc(=O)c2cc(C(C)C)cc(N)c2o1 | 1132610 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch2][O][Ring1][#C] | c15cc(=O)c2cc6cc(N)c2o1.C35=O.C6(C)C.CC4.N34 |
CCOc1cccc(C(=O)Nc2cccc3cccnc23)c1 | 36121 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c17cccc2cccnc12.c16cccc8c1.C48=O.CC5.O56.N47 |
COCC(C)NC(=O)Cc1nc(-c2ccccc2)oc1C | 441740 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][O][C] | c16nc7oc1C.c17ccccc1.C4C5C.C3(=O)C6.CO4.N35 |
Cc1cc(C)c(NC(=O)c2sc(-c3cccnc3)nc2C)c(C)c1 | 289259 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][S][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | Cc1cc(C)c5c(C)c1.c16sc7nc1C.c17cccnc1.C46=O.N45 |
O=c1[nH]cc(NS(=O)(=O)c2ccccc2)c(=O)[nH]1 | 1589108 | [O][=C][NH1][C][=C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][P] | S3(=O)(=O)c1ccccc1.O=c1[nH]cc4c(=O)[nH]1.N34 |
COc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1F | 267728 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Branch1][F] | c15ccc7cc1F.N14CCN6CC1.c16ncccn1.C7C4=O.CO5 |
O=C1CCC2(CCCO2)CCN1Cc1ccc(F)c(F)c1F | 1004748 | [O][=C][C][C][C][Branch1][#Branch1][C][C][C][O][Ring1][Branch1][C][C][N][Ring1][O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F] | O=C1CCC2(CCCO2)CCN13.c14ccc(F)c(F)c1F.C34 |
CCC1C(=O)NCCN1CCS(=O)(=O)c1ccccc1 | 1117522 | [C][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2CS(=O)(=O)c1ccccc1.C13C(=O)NCCN12.CC3 |
CCCn1nnc2cc(C(=O)Nc3ccccc3OC)ccc21 | 862465 | [C][C][C][N][N][=N][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Ring1][P][Ring2][Ring1][Ring2] | n18nnc2cc7ccc21.c16ccccc15.CCC8.C47=O.N46.O5C |
CC(=O)N1CCC(c2cncc(NCC3(C)COC3)n2)CC1 | 1027289 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][C][=C][N][=C][C][Branch1][N][N][C][C][Branch1][C][C][C][O][C][Ring1][Branch1][=N][Ring1][=N][C][C][Ring2][Ring1][Ring1] | N14CCC8CC1.c18cncc6n1.C17(C)COC1.CC4=O.N56.C57 |
O=C(Nn1cnc2ccccc2c1=O)c1ccc(F)cc1 | 3584 | [O][=C][Branch1][P][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=C3Nn1cnc2ccccc2c1=O.c13ccc(F)cc1 |
O=C(C1CC1)N1CCc2c(ncnc2NC2CC=CC2)C1 | 977934 | [O][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][C][=C][Branch1][#C][N][=C][N][=C][Ring1][=Branch1][N][C][C][C][=C][C][Ring1][Branch1][C][Ring1][S] | N13CCc2c4ncnc2C1.C15CC=CC1.O=C36.C16CC1.N45 |
O=C(NCC1Cn2nnc(-c3ccncc3)c2CO1)c1ccc[nH]1 | 1750841 | [O][=C][Branch2][Ring1][#Branch2][N][C][C][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][O][C][O][Ring1][#C][C][=C][C][=C][NH1][Ring1][Branch1] | C17Cn2nnc8c2CO1.c18ccncc1.c16ccc[nH]1.O=C46.N45.C57 |
CSc1ccc(CNC(C)C(=O)Nc2ccccc2)cc1 | 901972 | [C][S][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c18ccc7cc1.c16ccccc1.C5(C)C3=O.CS8.C47.N45.N36 |
CNc1nc(C)cc(N2CCC3(CC2)Nc2ccccc2NC3=O)n1 | 1240079 | [C][N][C][=N][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][N][=O][=N][Ring2][Ring1][#Branch1] | N15CCC2(CC1)Nc1ccccc1NC2=O.c14nc5cc(C)n1.CN4 |
CC1CCN(C(=O)C(C)Sc2ccc3c(c2)NC(=O)CO3)CC1 | 441489 | [C][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1] | c16ccc2c(c1)NC(=O)CO2.CC1CCN4CC1.C4(=O)C5C.S56 |
CCNC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O | 254166 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c16ccc2c(c1)CCCN25.S5(C)(=O)=O.C36=O.CC4.N34 |
CCOc1ccc(C2=CCN(C(=O)CCn3cc(C)cn3)CC2)cc1 | 1416842 | [C][C][O][C][=C][C][=C][Branch2][Ring1][O][C][=C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][N][C][=C][Branch1][C][C][C][=N][Ring1][=Branch1][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c16ccc(C2=CCN4CC2)cc1.n17cc(C)cn1.C4(=O)CC7.CC5.O56 |
Cc1ccncc1NC(=O)N(CCc1cccc(F)c1)C1CC1 | 1322414 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][=C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1] | Cc1ccncc15.c17cccc(F)c1.C23=O.N346.C4C7.C16CC1.N25 |
COC(=O)NCC(=O)Nc1ccc(OC(F)(F)F)cc1 | 1657852 | [C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | c17ccc5cc1.O5C(F)(F)F.C6C4=O.C23=O.CO2.N36.N47 |
CNC(=O)C(C)Nc1ccc2scnc2c1N | 572632 | [C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][C][=C][S][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][N] | c15ccc2scnc2c1N.C3(=O)C4C.CN3.N45 |
CNC(=O)CN1CCN(C(=O)Nc2cccc(C#N)c2)CC1 | 1565517 | [C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][C][Ring1][P] | c17cccc(C#N)c1.N16CCN4CC1.C3(=O)C6.C45=O.CN3.N57 |
COC(=O)c1cc(F)c(Br)c(F)c1 | 1541263 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][=Branch2] | c13cc(F)c(Br)c(F)c1.C23=O.CO2 |
CN(Cc1ccc(C#N)cc1)C(=O)C1CCN(C(=O)OC(C)(C)C)C1 | 1165639 | [C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N] | c18ccc(C#N)cc1.C17CCN4C1.C5(C)(C)C.CN36.C37=O.C24=O.C68.O25 |
Cc1ccc(CN(C)C(=O)C(C)NC(=O)c2ccc(Cl)cc2)o1 | 923338 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring2][Ring1][=Branch1] | c17ccc(Cl)cc1.Cc1ccc8o1.C3(=O)C6C.N35C.C47=O.C58.N46 |
COc1ccc(CN2CC(C(=O)OCc3ccoc3C)CC2=O)cc1 | 1876520 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][C][=C][O][C][=Ring1][Branch1][C][C][C][Ring1][#C][=O][C][=C][Ring2][Ring1][#Branch1] | c16ccc9cc1.N18CC7CC1=O.c1%10ccoc1C.C47=O.CO6.C89.O45.C5%10 |
COCC(=O)N1CC2(CCN(S(C)(=O)=O)C2)C1 | 1512848 | [C][O][C][C][=Branch1][C][=O][N][C][C][Branch1][P][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][=Branch2][C][Ring1][N] | N13CC2(CCN5C2)C1.C4C3=O.S5(C)(=O)=O.CO4 |
CNC(=O)c1cccc(NCC(=O)N2CCc3sccc3C2)c1C | 1576473 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][=C][Ring2][Ring1][Ring1][C] | N15CCc2sccc2C1.c18cccc7c1C.C6C5=O.C48=O.CN4.N67 |
Cc1cc(NC(=O)COc2ccc(F)cc2)n(Cc2ccccc2)n1 | 96827 | [C][C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][Branch2] | Cc1cc6n7n1.c15ccc(F)cc1.c18ccccc1.C3(=O)C4.N36.O45.C78 |
CC1CCC(C)(NC(=O)CCCNC(=O)OC(C)(C)C)CC1 | 1002964 | [C][C][C][C][C][Branch1][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Branch1] | CC1CCC6(C)CC1.C3(=O)CCC7.C5(C)(C)C.C24=O.N36.N47.O25 |
Cc1c(C(=O)C(C#N)c2ccccn2)oc2ccc(Cl)cc12 | 557338 | [C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=N][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][Branch1][Ring1][#Branch1] | Cc1c3oc2ccc(Cl)cc12.C3(=O)C4C#N.c14ccccn1 |
CCCc1ccc(S(=O)(=O)Oc2ccccc2NC(C)=O)cc1 | 285155 | [C][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][Ring2] | c16ccc(S(=O)(=O)O4)cc1.c14ccccc15.CCC6.C3(C)=O.N35 |
Cc1cc(Cl)ccc1OCCN1CCCS1(=O)=O | 789050 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O] | Cc1cc(Cl)ccc13.N14CCCS1(=O)=O.C2C4.O23 |
CCS(=O)(=O)N1CCC(C(=O)OCc2ccc(F)cc2)CC1 | 831268 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P] | N15CCC6CC1.c17ccc(F)cc1.CCS5(=O)=O.C36=O.O34.C47 |
CCc1n[nH]c(SCC(=O)NCc2ccc3c(c2)OCO3)n1 | 1627586 | [C][C][C][=N][NH1][C][Branch2][Ring1][Branch2][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] | c18ccc2c(c1)OCO2.c17n[nH]c9n1.C6C4=O.CC7.S69.N45.C58 |
O=S(=O)(CCc1ccccn1)NCC1CCCC1 | 669946 | [O][=S][=Branch1][C][=O][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][Branch1] | O=S3(=O)CC4.c14ccccn1.C15CCCC1.N23.C25 |
CC1CCCCC1N(C)c1nc2sccn2c1CO | 573296 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][Branch1][C][C][C][N][=C][S][C][=C][N][Ring1][Branch1][C][=Ring1][Branch2][C][O] | c13nc2sccn2c15.CC1CCCCC14.N34C.C5O |
CCNC(=O)c1oc2c(c1C)C(O)CC(C)(C)C2 | 196370 | [C][C][N][C][=Branch1][C][=O][C][O][C][=C][Branch1][Branch1][C][=Ring1][Branch1][C][C][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][O] | c15oc2c(c1C)C(O)CC(C)(C)C2.C35=O.CC4.N34 |
Cc1cccc(-c2nnc(CSc3nnc(C)n3N)o2)c1 | 154116 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=N][N][=C][Branch1][=C][C][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][N][O][Ring1][=C][=C][Ring2][Ring1][Ring2] | Cc1cccc7c1.c16nnc(C)n1N.c17nnc5o1.C45.S46 |
COc1ccccc1C(NC(=O)c1ccc(C)s1)c1nccn1C | 232840 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][=N][C][=C][N][Ring1][Branch1][C] | c13ccccc17.c15ccc(C)s1.c16nccn1C.C467.C25=O.CO3.N24 |
CC(C)(C)CN1CC(NC(=O)c2cccc(F)c2)CC1=O | 231227 | [C][C][Branch1][C][C][Branch1][C][C][C][N][C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][#C][=O] | N16CC4CC1=O.c15cccc(F)c1.CC(C)(C)C6.C35=O.N34 |
Cc1noc(C)c1S(=O)(=O)NC1CCOc2ccccc21 | 377199 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N3C1CCOc2ccccc21.Cc1noc(C)c1S3(=O)=O |
O=C(NC1CC1)c1nnc(Cc2c(F)cccc2Cl)o1 | 54053 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=N][N][=C][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][O][Ring1][=C] | c17c(F)cccc1Cl.c15nnc6o1.O=C35.C14CC1.N34.C67 |
CCN(CC)c1ccc(C(=O)N2CC(C)OC(C)C2)cc1 | 922986 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring1][S] | N13CC(C)OC(C)C1.c16ccc7cc1.N456.C37=O.CC4.C5C |
COc1cccc2sc(NC(=O)Cc3ccc[nH]3)nc12 | 1376345 | [C][O][C][=C][C][=C][C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][=N][C][Ring2][Ring1][C][=Ring1][=C] | c15cccc2sc6nc12.c17ccc[nH]1.C4(=O)C7.CO5.N46 |
CN(Cc1ccccc1)C(=O)COc1ncnc2ccccc12 | 79218 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c15ncnc2ccccc12.c17ccccc1.C3(=O)C4.CN36.C67.O45 |
CC(C)CCC(=O)NCC(c1cccc(F)c1)N1CCOCC1 | 932824 | [C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1] | CC(C)CCC2=O.c15cccc(F)c1.N14CCOCC1.C3C45.N23 |
CC1CCc2c(sc(NC(=O)CC3CCCC3)c2C(N)=O)C1 | 267193 | [C][C][C][C][C][=C][Branch2][Ring1][#Branch2][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][=C][Ring1][=C][C][Branch1][C][N][=O][C][Ring2][Ring1][Branch1] | CC1CCc2c(sc5c26)C1.C17CCCC1.C4(=O)C7.C6(N)=O.N45 |
CC(=O)Nc1cc(C(=O)Nc2ccccc2)nn1-c1ccccc1 | 539669 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cc7nn18.c16ccccc1.c18ccccc1.CC3=O.C47=O.N35.N46 |
CC(C)CNC(=O)COC(=O)c1cc(Br)ccc1O | 78841 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O] | c16cc(Br)ccc1O.CC(C)C5.C3(=O)C4.C26=O.N35.O24 |
Cc1nc(C2CCCCCN2C(=O)Nc2ccccn2)no1 | 1925971 | [C][C][=N][C][Branch2][Ring1][#Branch1][C][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring2][Ring1][Branch1] | C16CCCCCN13.Cc1nc6no1.c15ccccn1.C34=O.N45 |
COC(=O)Cc1csc(COc2cccc3cccnc23)n1 | 1663952 | [C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][P][C][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][=N][Ring1][P] | c16cccc2cccnc12.c17csc8n1.C4(=O)C7.CO4.C58.O56 |
N#Cc1nc(COc2ccccc2)oc1NCC1CCCO1 | 434480 | [N][#C][C][N][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][=N][N][C][C][C][C][C][O][Ring1][Branch1] | N#Cc1nc8oc16.c14ccccc1.C17CCCO1.C38.O34.N56.C57 |
CCN(C)C(=O)COC1CCN(C(=O)OC(C)(C)C)CC1 | 227591 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N] | C17CCN4CC1.C3(=O)C5.C6(C)(C)C.N38C.C24=O.CC8.O57.O26 |
CC(=O)Nc1ccc(NC(=O)Cc2cc(-c3cccs3)on2)cc1 | 1787580 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][N][=Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | c16ccc7cc1.c18cc9on1.c19cccs1.C5(=O)C8.CC4=O.N46.N57 |
CN(CCN1CCCC1=O)C(=O)c1cccc(Cl)c1 | 1202798 | [C][N][Branch1][O][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c14cccc(Cl)c1.N15CCCC1=O.CN23.C3C5.C24=O |
Cc1occc1C(=O)Nc1nc2c(s1)CC(C)CC2 | 1587014 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2] | c14nc2c(s1)CC(C)CC2.Cc1occc15.C35=O.N34 |
COc1cc(C)sc1C(=O)Nc1ccc2ncccc2c1 | 963251 | [C][O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c15ccc2ncccc2c1.c14cc(C)sc16.C36=O.CO4.N35 |
CS(=O)(=O)c1ccc(Sc2ccc(O)cc2)cc1 | 503725 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring1][=C] | CS(=O)(=O)c1ccc3cc1.c14ccc(O)cc1.S34 |
Cc1c(C(=O)NCc2ccccn2)nnn1-c1ccc(Cl)cc1 | 726091 | [C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=N][N][Ring1][#C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cc1c5nnn17.c17ccc(Cl)cc1.c16ccccn1.C35=O.N34.C46 |
Cc1oc(-c2ccco2)nc1Cn1cccc(C)c1=O | 944439 | [C][C][O][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][=Ring1][#Branch2][C][N][C][=C][C][=C][Branch1][C][C][C][Ring1][#Branch1][=O] | n13cccc(C)c1=O.Cc1oc5nc14.c15ccco1.C34 |
Cc1ccc(NC(=O)NCc2ncc[nH]2)cc1-c1ncco1 | 1423423 | [C][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][=N][C][=C][NH1][Ring1][Branch1][C][=C][Ring1][S][C][=N][C][=C][O][Ring1][Branch1] | Cc1ccc6cc18.c17ncc[nH]1.c18ncco1.C34=O.N36.N45.C57 |
Cn1nnnc1-c1cccc(NC(=O)c2nccnc2N)c1 | 247066 | [C][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][S] | c16cccc4c1.c15nccnc1N.Cn1nnnc16.C35=O.N34 |
O=C(NCc1cccs1)N(Cc1ccsc1)Cc1ccco1 | 593386 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][C][=C][C][=C][O][Ring1][Branch1] | c17cccs1.c19ccsc1.c18ccco1.O=C23.N356.N24.C47.C59.C68 |
CCCC(C)N(C)S(=O)(=O)c1ccc(C#N)cc1 | 410853 | [C][C][C][C][Branch1][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | S3(=O)(=O)c1ccc(C#N)cc1.CCCC2C.N23C |
CCCCn1c2nc3ccccc3nc2c2c(N)ncnc21 | 51725 | [C][C][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][C] | n14c2nc3ccccc3nc2c2c(N)ncnc21.CCCC4 |
O=C(NCc1nc(Cc2ccccc2)no1)NC1CC1 | 678653 | [O][=C][Branch2][Ring1][Branch1][N][C][C][=N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][N][N][C][C][C][Ring1][Ring1] | c17nc8no1.c19ccccc1.O=C34.C16CC1.N35.C57.C89.N46 |
Cc1sc2ncnc(NCc3ccc4c(c3)OCO4)c2c1C | 9492 | [C][C][S][C][=N][C][=N][C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring1][P][C][=Ring2][Ring1][Ring2][C] | Cc1sc2ncnc6c2c1C.c17ccc2c(c1)OCO2.N56.C57 |
COc1ccccc1-c1nc(NC(=O)c2cnc3n2CCCC3)n[nH]1 | 1331878 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][=N][NH1][Ring1][P] | c17cnc2n1CCCC2.c15ccccc18.c18nc6n[nH]1.C47=O.CO5.N46 |
O=C(Nn1cnc2ccccc21)c1ccc2c(c1)OCO2 | 1806930 | [O][=C][Branch1][#C][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | O=C3Nn1cnc2ccccc21.c13ccc2c(c1)OCO2 |
Cc1cccc(NC(=O)c2ccc(OCC3CCCO3)cc2)n1 | 394197 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=N][=N][Ring2][Ring1][=Branch1] | Cc1cccc7n1.c18ccc6cc1.C19CCCO1.C48=O.N47.O56.C59 |
COc1cc(C2NC(=O)c3cc(Cl)ccc3N2)cc2c1OCO2 | 1679166 | [C][O][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][N][=C][C][=C][Ring2][Ring1][C][O][C][O][Ring1][Branch1] | C15NC(=O)c2cc(Cl)ccc2N1.c14cc5cc2c1OCO2.CO4 |
Cc1ccc(OC(C)C(=O)NCC(C)O)c(Br)c1 | 1564450 | [C][C][=C][C][=C][Branch1][P][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][Br][=C][Ring1][P] | Cc1ccc4c(Br)c1.C3(C)C2=O.C5C(C)O.O34.N25 |
Cn1ncc2ccc(NC(=O)c3cc4n(n3)CCCO4)cc21 | 1394552 | [C][N][N][=C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | Cn1ncc2ccc6cc21.c17cc2n(n1)CCCO2.C57=O.N56 |
CCNC(=O)CN1C(=O)COc2ccc(C(=O)N3CCCC3)cc21 | 463058 | [C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][Ring2][Ring1][C] | C4(=O)CN1C(=O)COc2ccc7cc21.N15CCCC1.C57=O.CC6.N46 |
CNC(=O)c1ccc(S(=O)(=O)NCCNC(C)=O)cc1 | 647027 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][Branch1][C][C][=O][C][=C][Ring1][S] | c17ccc(S6(=O)=O)cc1.C27=O.C4C5.C3(C)=O.CN2.N46.N35 |
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