SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CNC(=O)CCC(O)c1cc(C)c(OC)cc1C | 703868 | [C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][C] | c14cc(C)c3cc1C.C2(=O)CCC4O.CN2.O3C |
Cn1cnc(CNC(=O)CCn2ccc3ccccc32)n1 | 1415036 | [C][N][C][=N][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N][Ring2][Ring1][Ring2] | n16ccc2ccccc21.Cn1cnc7n1.C4(=O)CC6.C57.N45 |
O=C(NCc1ccccc1Cl)c1n[nH]nc1Nc1ccccc1F | 1859697 | [O][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=N][NH1][N][=C][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c17ccccc1Cl.c15ccccc1F.c16n[nH]nc14.O=C26.N23.C37.N45 |
COc1ccc(C2(C(=O)N3CCOCC3)CCCC2)cc1 | 37893 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c15ccc7cc1.C167CCCC1.N14CCOCC1.C46=O.CO5 |
Cc1ccccc1CN(C)C(=O)c1ccc2cc[nH]c2c1 | 1632241 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2] | c15ccc2cc[nH]c2c1.Cc1ccccc16.N34C.C35=O.C46 |
CC(Sc1nnc2n1CCCCC2)C(=O)N(C)C1CCCCC1 | 791438 | [C][C][Branch1][S][S][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1] | c16nnc2n1CCCCC2.C15CCCCC1.CC4C3=O.N35C.S46 |
CCC(CO)NS(=O)(=O)c1cc(Cl)c(OC)cc1Cl | 213763 | [C][C][C][Branch1][Ring1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][Cl] | S4(=O)(=O)c1cc(Cl)c2cc1Cl.CCC3CO.N34.O2C |
O=C(Nc1ccc(OC(F)F)c2ncccc12)C1CCC1 | 895402 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=N][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][C][C][C][Ring1][Ring2] | c15ccc4c2ncccc12.O4C(F)F.C16CCC1.O=C36.N35 |
O=C(Nc1cccn(Cc2ccccc2)c1=O)c1ccc[nH]1 | 1310109 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][C][=C][C][=C][NH1][Ring1][Branch1] | c14cccn6c1=O.c17ccccc1.c15ccc[nH]1.O=C35.N34.C67 |
COc1ccccc1CC(=O)Nc1cccc(-n2cnnn2)c1 | 1778059 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O] | c14ccccc16.c15cccc7c1.n17cnnn1.C6C3=O.CO4.N35 |
COc1ccc2c(c1)CC(C(=O)NCc1ccccc1)CO2 | 341564 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][Ring1][P] | c14ccc2c(c1)CC6CO2.c17ccccc1.C36=O.CO4.N35.C57 |
O=C(Cc1noc(C2CC=CCC2)n1)NC1CCCC1 | 1040893 | [O][=C][Branch2][Ring1][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][C][C][=C][C][C][Ring1][=Branch1][=N][Ring1][O][N][C][C][C][C][C][Ring1][Branch1] | c15noc6n1.C16CC=CCC1.C14CCCC1.O=C3C5.N34 |
CCOc1ccccc1CNC(=O)c1cnc(-c2cccnc2)nc1 | 1453914 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][N] | c15ccccc18.c17cnc9nc1.c19cccnc1.C37=O.CC4.O45.C68.N36 |
CC(C)n1cc(Br)cc1C(=O)Nc1sccc1C#N | 495324 | [C][C][Branch1][C][C][N][C][=C][Branch1][C][Br][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][S][C][=C][C][=Ring1][Branch1][C][#N] | n15cc(Br)cc14.c13sccc1C#N.CC5C.C24=O.N23 |
CCc1nnsc1C(=O)N1CCOC(c2nc(C(C)C)n[nH]2)C1 | 1211362 | [C][C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][NH1][Ring1][Branch2][C][Ring1][=C] | N13CCOC7C1.c15nnsc14.c17nc6n[nH]1.C34=O.C6(C)C.CC5 |
CCOc1c(Cl)cccc1NC(=O)c1scnc1C | 665193 | [C][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C] | c14c5cccc1Cl.c16scnc1C.C26=O.CC3.O34.N25 |
CC(C)CN(C(=O)CSc1ccc(C#N)cc1)C1CC1 | 1000448 | [C][C][Branch1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][C][Ring1][Ring1] | c16ccc(C#N)cc1.CC(C)C3.C2(=O)C4.N235.C15CC1.S46 |
CCOC(=O)Cc1cc(=O)oc2c(C)c(O)ccc12 | 216984 | [C][C][O][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][=C][Ring1][=N][Ring1][Branch2] | c15cc(=O)oc2c(C)c(O)ccc12.C3(=O)C5.CC4.O34 |
CC(NS(=O)(=O)Cc1ccc(F)cc1)c1nncn1C | 767450 | [C][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][N][=C][N][Ring1][Branch1][C] | c15ccc(F)cc1.c14nncn1C.S3(=O)(=O)C5.CC24.N23 |
COc1ccc(C(N)C(=O)NCc2ncc[nH]2)cc1 | 1263475 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][C][N][C][=Branch1][C][=O][N][C][C][=N][C][=C][NH1][Ring1][Branch1][C][=C][Ring1][P] | c14ccc7cc1.C7(N)C3=O.c16ncc[nH]1.CO4.N35.C56 |
Cc1nsc(NC(=O)c2c(Cl)ccc(Cl)c2Cl)n1 | 1394235 | [C][C][=N][S][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl][=N][Ring1][P] | c15c(Cl)ccc(Cl)c1Cl.Cc1nsc4n1.C35=O.N34 |
COCCN1C(=O)CCC2(CNC(=O)c3ccco3)CCCC12 | 1574432 | [C][O][C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][C][C][Ring2][Ring1][Ring1][Ring1][=C] | N18C(=O)CCC29CCCC12.c17ccco1.C5C8.C47=O.CO5.C69.N46 |
O=C(NCc1ccncc1)NC1CCN(c2ccccc2)C1 | 1015684 | [O][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O] | c18ccncc1.C17CCN6C1.c16ccccc1.O=C34.N35.C58.N47 |
O=C(CCNC(=O)c1cnccn1)NCCc1nnc2ccccn12 | 1469866 | [O][=C][Branch1][S][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c18nnc2ccccn12.c17cnccn1.O=C3CC5.C47=O.C6C8.N45.N36 |
CCc1onc(C)c1NC(=O)NCCOc1ccc(F)cc1F | 1327926 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c15ccc(F)cc1F.c18onc(C)c17.C23=O.C6C4.CC8.N27.N36.O45 |
O=C(NCCC(=O)N1CCCC1)Nc1ccc(Cl)cc1 | 206315 | [O][=C][Branch1][#C][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16ccc(Cl)cc1.C5CC4=O.N14CCCC1.O=C23.N25.N36 |
COc1ccc(OCCCn2ccc3ccn(C)c3c2=O)cc1 | 1546202 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][C][N][C][=C][C][C][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Branch1] | n17ccc2ccn(C)c2c1=O.c15ccc6cc1.C4CC7.CO5.O46 |
O=C(Nc1ccccc1C(F)(F)F)c1ncn(-c2ccccc2)n1 | 100272 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O] | c14ccccc16.c15ncn7n1.c17ccccc1.C6(F)(F)F.O=C35.N34 |
CS(=O)(=O)c1ccc(CN2CC(c3cccnc3)C2)cc1 | 1008070 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][N][C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring1][P] | CS(=O)(=O)c1ccc5cc1.c16cccnc1.N14CC6C1.C45 |
COc1nccnc1N1CCC(NC(=O)NCc2ccco2)C1 | 1855940 | [C][O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][#C] | c15nccnc17.N17CCC8C1.c19ccco1.C34=O.CO5.N38.N46.C69 |
CC(C)CN(C)C(=O)c1ccc(OCC(N)=O)cc1 | 609006 | [C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][C][=C][Ring1][O] | c16ccc4cc1.CC(C)C5.C3C(N)=O.N25C.C26=O.O34 |
CCCC1CN(C(=O)c2ccon2)CCN1C(=O)c1ccon1 | 1367967 | [C][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][N][=Ring1][Branch1][C][C][N][Ring1][=N][C][=Branch1][C][=O][C][C][=C][O][N][=Ring1][Branch1] | C17CN3CCN14.c15ccon1.c16ccon1.CCC7.C35=O.C46=O |
Cc1cc(F)ccc1CCNC(=O)c1cccc(OCC(N)=O)c1 | 1729012 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][=C][Ring1][O] | Cc1cc(F)ccc17.c16cccc4c1.C3C(N)=O.C7C5.C26=O.N25.O34 |
CC1(C)CN(CC(=O)NC2CCCCC2)CCO1 | 1092529 | [C][C][Branch1][C][C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][O][Ring1][P] | CC1(C)CN4CCO1.C15CCCCC1.C4C3=O.N35 |
O=S(=O)(c1ccc(F)cc1)N(CCO)C1CCCCC1 | 118075 | [O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Branch1][Ring2][C][C][O][C][C][C][C][C][C][Ring1][=Branch1] | O=S3(=O)c1ccc(F)cc1.C14CCCCC1.N234.C2CO |
N#CCCSc1ccccc1NC(=O)CCc1cccc(F)c1 | 1198286 | [N][#C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c16ccccc14.c15cccc(F)c1.C2(=O)CC5.N#CCC3.S36.N24 |
CC1COCCN1C(=O)CCOCC1CCCO1 | 1560518 | [C][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][O][C][C][C][C][C][O][Ring1][Branch1] | CC1COCCN12.C2(=O)CC3.C15CCCO1.O34.C45 |
O=C(CCc1nc(-c2ccco2)no1)Nc1ccccc1Cl | 345083 | [O][=C][Branch2][Ring1][Ring1][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][O][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c14ccccc1Cl.c15nc6no1.O=C3CC5.c16ccco1.N34 |
Cn1ncc2c(N3CCN(C(=O)c4ccccc4F)CC3)ncnc21 | 1614761 | [C][N][N][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#C][N][=C][N][=C][Ring2][Ring1][Branch1][Ring2][Ring1][Branch2] | Cn1ncc2c6ncnc21.N16CCN5CC1.c17ccccc1F.C57=O |
CC(C)(C)CC(=O)Nc1ccc(S(C)(=O)=O)cc1 | 596196 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c13ccc(S(C)(=O)=O)cc1.CC(C)(C)CC2=O.N23 |
CCn1c(Cn2nc(COC)oc2=O)nc2c(F)cccc21 | 1466825 | [C][C][N][C][Branch1][#C][C][N][N][=C][Branch1][Ring2][C][O][C][O][C][Ring1][Branch2][=O][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring2] | n14c6nc2c(F)cccc21.n15nc7oc1=O.CC4.C56.C37.O3C |
Cc1ncc(CNC(=O)Nc2ccccc2N2CCCC2=O)s1 | 1580678 | [C][C][=N][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][=O][S][Ring2][Ring1][=Branch1] | c16ccccc18.Cc1ncc7s1.N18CCCC1=O.C34=O.C57.N35.N46 |
Cc1ccc2c(c1)c1nc(C3CC3)nn1c(=O)n2CCC#N | 1477892 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][N][Ring1][Branch2][C][=Branch1][C][=O][N][Ring1][=C][C][C][C][#N] | Cc1ccc2c(c1)c1nc5nn1c(=O)n24.C4CC#N.C15CC1 |
CCc1cccc(NC(=O)c2ccc(=O)n(C)n2)c1 | 127913 | [C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][Branch2][=C][Ring1][P] | c15ccc(=O)n(C)n1.c16cccc4c1.C35=O.CC6.N34 |
COC(=O)c1cccn2cc(COc3ccc(C)cn3)nc12 | 1341227 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][N][C][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][N][=C][Ring2][Ring1][C][Ring1][=C] | c17cccn2cc8nc12.c16ccc(C)cn1.C47=O.CO4.C58.O56 |
Cc1ccc(C)c(OCc2cc(C(=O)N(C)CC(O)CO)no2)c1 | 272914 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][O][O][C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][O][C][O][=N][O][Ring1][=C][=C][Ring2][Ring1][#Branch1] | Cc1ccc(C)c5c1.c18cc7no1.C6C(O)CO.C37=O.N36C.O45.C48 |
Cc1nnc(SCC(=O)N(C)CC2CC2)n(N)c1=O | 738971 | [C][C][=N][N][=C][Branch1][P][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Ring1][Ring1][N][Branch1][C][N][C][Ring1][P][=O] | Cc1nnc7n(N)c1=O.C5C3=O.N34C.C16CC1.S57.C46 |
Cc1ccc(C(=O)N2CCC(c3nnc(C(C)C)o3)CC2)s1 | 511158 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][O][Ring1][Branch2][C][C][Ring1][=C][S][Ring2][Ring1][Branch1] | N14CCC7CC1.Cc1ccc5s1.c17nnc6o1.C45=O.C6(C)C |
CNC(=O)C(C)Nc1c(F)c(F)c(F)c(F)c1F | 572790 | [C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F] | c14c(F)c(F)c(F)c(F)c1F.C2(=O)C3C.CN2.N34 |
COC(=O)C1CC2CCC1N(C(=O)OC(C)(C)C)C2 | 1450218 | [C][O][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N] | C17CC2CCC1N5C2.C6(C)(C)C.C37=O.C45=O.CO3.O46 |
O=C1CC(C(=O)NCCOCc2ccc(Cl)cc2Cl)CCN1 | 1483903 | [O][=C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][N][Ring2][Ring1][Branch1] | c18ccc(Cl)cc1Cl.O=C1CC7CCN1.C37=O.C6C4.N36.O45.C58 |
Cc1cc(N)ccc1NC(=O)COC(C)CC(C)C | 302013 | [C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][Branch1][C][C][C][C][Branch1][C][C][C] | Cc1cc(N)ccc15.C4(C)CC(C)C.C2(=O)C3.N25.O34 |
O=C(Nc1ccc2c(c1)COC2)N1CCC(c2ccn[nH]2)CC1 | 1426335 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][C][Ring1][O] | c15ccc2c(c1)COC2.N14CCC6CC1.c16ccn[nH]1.O=C34.N35 |
CCC(C)C(NC(N)=O)C(=O)NC1CCN(c2ccccc2)CC1 | 746103 | [C][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | CCC(C)C5C4=O.C17CCN6CC1.c16ccccc1.C3(N)=O.N35.N47 |
CCCC(=O)NC(c1ccc(C)cc1)c1cccnc1 | 282593 | [C][C][C][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14ccc(C)cc1.c15cccnc1.CCCC2=O.C345.N23 |
CCC(C)NC(=O)NCc1nc2ccccc2s1 | 631784 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c17nc2ccccc2s1.CCC5C.C34=O.N35.N46.C67 |
CC(C)Oc1cnc(C(=O)N(C)C)cc1OC1CC1 | 1475131 | [C][C][Branch1][C][C][O][C][=C][N][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][O][C][C][C][Ring1][Ring1] | c15cnc7cc16.CC3C.C27=O.N2(C)C.C14CC1.O35.O46 |
CCc1noc(CC)c1CC(=O)Nc1ccc2nc(C)oc2c1 | 1294697 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][C][C][O][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c14ccc2nc(C)oc2c1.c15noc6c17.C7C3=O.CC5.C6C.N34 |
CC(C)Cn1cc(C(=O)N(C)CCO)c(=O)c2c(N)cccc21 | 842778 | [C][C][Branch1][C][C][C][N][C][=C][Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring1] | n16cc5c(=O)c2c(N)cccc21.CC(C)C6.C35=O.N34C.C4CO |
O=C(NCC1CCCO1)Nc1ccnc(Oc2ccccc2)c1 | 1208614 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][N][C][=C][C][=N][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N] | c18ccnc5c1.c16ccccc1.C19CCCO1.O=C34.N37.C79.N48.O56 |
COc1ccc(NC(=O)C(NC(=O)c2ccco2)C(C)C)cc1 | 43628 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1] | c15ccc7cc1.C3(=O)C6C(C)C.c18ccco1.C48=O.CO5.N37.N46 |
CCN(C(=O)Nc1ccc2c(c1)COC2)C1CCCC1 | 1426626 | [C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1] | c16ccc2c(c1)COC2.C17CCCC1.N357.C34=O.CC5.N46 |
Cn1cccc1C1COCCN1C(=O)c1ccccc1O | 1544823 | [C][N][C][=C][C][=C][Ring1][Branch1][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | C14COCCN12.c13ccccc1O.Cn1cccc14.C23=O |
CN1C(=O)CCC(C(=O)NCc2cccnc2)C1c1cccs1 | 1871635 | [C][N][C][=Branch1][C][=O][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][P][C][=C][C][=C][S][Ring1][Branch1] | CN1C(=O)CCC5C17.c16cccnc1.c17cccs1.C35=O.N34.C46 |
Cn1cc(C(=O)Nc2cccc(N3CCCC3=O)c2)ccc1=O | 1225080 | [C][N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N][C][=C][C][Ring2][Ring1][Branch1][=O] | Cn1cc6ccc1=O.c15cccc7c1.N17CCCC1=O.C46=O.N45 |
Cc1nnsc1C(=O)Nc1ccc2c(c1)CC(=O)N2C | 508227 | [C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C] | c14ccc2c(c1)CC(=O)N2C.Cc1nnsc15.C35=O.N34 |
CC1CCCCC1NC(=O)c1cc(S(C)(=O)=O)ccc1Cl | 1625352 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][Cl] | c14cc(S(C)(=O)=O)ccc1Cl.CC1CCCCC13.C24=O.N23 |
O=C(NCCOc1ccccc1)c1ccc(NC(=O)C2CC2)cc1 | 277932 | [O][=C][Branch1][=N][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N] | c1%10ccc8cc1.c16ccccc1.O=C3%10.C7C5.C49=O.C19CC1.N37.O56.N48 |
COc1cc(C)ccc1OC(=O)c1cc(C(C)C)[nH]n1 | 653738 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][NH1][N][=Ring1][Branch2] | c13cc(C)ccc14.c15cc6[nH]n1.C25=O.C6(C)C.CO3.O24 |
Cc1nn(C)c(C)c1CNC(=O)c1cccc(Cn2cccn2)c1 | 399146 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][N] | Cc1nn(C)c(C)c17.c15cccc8c1.n16cccn1.C35=O.C47.N34.C68 |
CCOc1ccc(NS(=O)(=O)c2ccc(F)cc2C)cc1CO | 744041 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][C][C][O] | S5(=O)(=O)c1ccc(F)cc1C.c14ccc6cc17.CC3.O34.N56.C7O |
CC(=O)N1CCCN(C(=O)c2cc(F)ccc2Br)CC1 | 715695 | [C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br][C][C][Ring1][P] | N13CCCN4CC1.c15cc(F)ccc1Br.CC3=O.C45=O |
CN(CC(=O)Oc1ccc(Cl)cc1Cl)C(=O)c1ccccc1 | 1877528 | [C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccc(Cl)cc1Cl.c16ccccc1.C5C2=O.CN35.C36=O.O24 |
COc1ccc(C=Cc2nc(-c3ccc(=O)n(C)c3)no2)cc1 | 1499520 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=N][C][Branch1][#C][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][Branch2][=N][O][Ring1][=N][C][=C][Ring2][Ring1][Branch1] | c14ccc(C=5)cc1.c16ccc(=O)n(C)c1.C=5c1nc6no1.CO4 |
Cc1cc2n(n1)CCC(=O)N2CCCC(=O)NCc1ccccc1C | 339559 | [C][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | Cc1cc2n(n1)CCC(=O)N2CCCC3=O.c15ccccc1C.N34.C45 |
O=C(NC1CC1)C1CCCN1C(=O)c1cc2ccoc2s1 | 1168509 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][C][=C][O][C][=Ring1][Branch1][S][Ring1][Branch2] | c17cc2ccoc2s1.C16CCCN14.O=C36.C15CC1.C47=O.N35 |
C=CCN(Cc1cccc(C#N)c1)C(=O)NCc1nc(C)c(C)s1 | 1878715 | [C][=C][C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1] | c18cccc(C#N)c1.c17nc(C)c(C)s1.C=CC4.N245.C23=O.C58.N36.C67 |
CCc1nc(CNC(=O)Cc2cc(C(C)=O)ccc2OC)cs1 | 993078 | [C][C][C][=N][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][=C][Ring1][=Branch2][O][C][=C][S][Ring2][Ring1][Branch1] | c19cc6ccc14.c17nc8cs1.C3(=O)C9.C6(C)=O.CC7.C58.N35.O4C |
Cc1nc(CC(=O)Nc2ccc3c(c2)CC(=O)N3)cs1 | 1044569 | [C][C][=N][C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][=C][S][Ring2][Ring1][Ring1] | c15ccc2c(c1)CC(=O)N2.Cc1nc6cs1.C6C4=O.N45 |
CC(=O)c1c(C)[nH]c(C(=O)CN2CCN(C(=O)C3CC3)CC2)c1C | 476658 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O][=C][Ring2][Ring1][Ring2][C] | c18c(C)[nH]c6c1C.N15CCN4CC1.C6(=O)C5.CC8=O.C47=O.C17CC1 |
Cn1cc(S(=O)(=O)NCCc2c(F)cccc2F)cn1 | 656272 | [C][N][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=N][Ring2][Ring1][Ring1] | Cn1cc(S4(=O)=O)cn1.c15c(F)cccc1F.C3C5.N34 |
COCCc1ccc(OCc2noc(-c3cccs3)n2)cc1 | 1117760 | [C][O][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=N][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][C] | c18ccc6cc1.c17noc9n1.c19cccs1.C4C8.CO4.O56.C57 |
Cc1ccc(CNC(=O)CCc2ccc3nc[nH]c3c2)cc1 | 1085633 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][N][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | c17ccc2nc[nH]c2c1.Cc1ccc6cc1.C4(=O)CC7.C56.N45 |
COc1cccc(CNC(=O)Cc2cc(-c3ccccc3)on2)c1 | 254124 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O][=C][Ring2][Ring1][=Branch1] | c15cccc8c1.c17cc9on1.c19ccccc1.C4(=O)C7.CO5.C68.N46 |
C=CCn1c(C)nnc1SCc1nc(C)c2ccccc2n1 | 385406 | [C][=C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][S][C][C][=N][C][Branch1][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O] | c15nc(C)c2ccccc2n1.n14c6nnc1C.C=CC4.S36.C35 |
CC(NS(=O)(=O)c1cccs1)c1ccc2c(c1)OCCO2 | 169891 | [C][C][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c15ccc2c(c1)OCCO2.S4(=O)(=O)c1cccs1.CC35.N34 |
O=S(=O)(NCC1(O)CCCC1)c1cccc(Cl)c1 | 469605 | [O][=S][=Branch1][C][=O][Branch1][=N][N][C][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | O=S3(=O)c1cccc(Cl)c1.C14(O)CCCC1.N23.C24 |
CCOC(=O)COc1ccc2c(=O)c(-c3cscn3)c(C)oc2c1 | 33062 | [C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][C][=O][C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][=C][Branch1][C][C][O][C][Ring1][=N][=C][Ring1][P] | c17ccc2c(=O)c8c(C)oc2c1.c18cscn1.C4(=O)C6.CC5.O45.O67 |
Cc1csc(NC(=O)c2cccc(NC(N)=O)c2)n1 | 1652536 | [C][C][=C][S][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][=C][Ring1][#Branch2][=N][Ring2][Ring1][C] | c17cccc6c1.Cc1csc5n1.C37=O.C4(N)=O.N35.N46 |
CCCCN(CC(N)=O)C(=O)c1cc(-c2csc(C)n2)c[nH]1 | 613641 | [C][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][=C][C][Branch1][O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][=C][NH1][Ring1][O] | c16cc7c[nH]1.c17csc(C)n1.CCCC4.C5C(N)=O.N345.C36=O |
CC(C)(CNC(=O)c1ccco1)NS(C)(=O)=O | 923040 | [C][C][Branch1][C][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][N][S][Branch1][C][C][=Branch1][C][=O][=O] | CC3(C)C4.c16ccco1.S5(C)(=O)=O.C26=O.N24.N35 |
COCC(=O)N1CCC(C(=O)NCCc2nc(C)cs2)CC1 | 1452724 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][C][Ring1][P] | N13CCC7CC1.c18nc(C)cs1.C5C3=O.C47=O.C6C8.CO5.N46 |
OCc1cc(-c2cccs2)n(Cc2ccccc2)n1 | 1127723 | [O][C][C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][P] | c14cc6n3n1.c15ccccc1.c16cccs1.OC4.C35 |
Nc1cccc2c(C(=O)NC3(c4ccccc4)CC3)nccc12 | 1530321 | [N][C][=C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][N][=C][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][C] | Nc1cccc2c7nccc12.c18ccccc1.C168CC1.C57=O.N56 |
Cc1cc(NC(=O)C(C)Sc2nncs2)no1 | 161967 | [C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=C][S][Ring1][Branch1][=N][O][Ring1][S] | Cc1cc5no1.C3(=O)C4C.c16nncs1.N35.S46 |
CNC(=O)NCC(=O)Nc1cnn(-c2ccccc2Cl)c1 | 1376497 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N] | c18ccccc1Cl.c17cnn8c1.C6C5=O.C34=O.CN3.N46.N57 |
CCCN(CCO)C(=O)Nc1scnc1-c1ccccc1 | 1924037 | [C][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][S][C][=N][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16scnc17.c17ccccc1.CCC4.N245.C5CO.C23=O.N36 |
Cc1ccc(CNc2nccn(C(C)(C)C)c2=O)s1 | 834277 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=N][C][=C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2][=O][S][Ring2][Ring1][C] | c14nccn5c1=O.Cc1ccc6s1.C5(C)(C)C.C36.N34 |
CCN(CC)C(=O)C(NC(=O)Nc1ccccc1)C(C)C | 901189 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C] | C2(=O)C7C(C)C.c18ccccc1.N256.C34=O.CC5.C6C.N37.N48 |
CNc1nccnc1C1CCN(C(=O)c2ccn(C)n2)CC1 | 1026981 | [C][N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][C][Ring1][=C] | c14nccnc16.C16CCN3CC1.c15ccn(C)n1.C35=O.CN4 |
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