SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
C=CCCOC(C)C(=O)Nc1ccc(-c2nncn2C)cc1 | 930441 | [C][=C][C][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][=N][N][=C][N][Ring1][Branch1][C][C][=C][Ring1][N] | c16ccc7cc1.c17nncn1C.C5(C)C3=O.C=CCC4.O45.N36 |
COc1ccc(OC)c(N2CCN(CC(=O)NC(C)C)C2=O)c1 | 686330 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Ring1][N][=O][=C][Ring2][Ring1][Branch1] | c14ccc5c8c1.N18CCN7C1=O.C7C3=O.C6(C)C.CO4.O5C.N36 |
COC1CCCC(OC(=O)c2cccc(C#N)c2)C1 | 904865 | [C][O][C][C][C][C][C][Branch2][Ring1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][Ring1][P] | c16cccc(C#N)c1.C14CCCC5C1.C36=O.CO4.O35 |
Cc1cccc(NS(=O)(=O)N2CC(C)OC(C)C2)c1C | 1062292 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][C][C] | N3S(=O)(=O)N1CC(C)OC(C)C1.Cc1cccc3c1C |
CCS(=O)(=O)N1CCC2C(=O)N(c3ccsc3)CCOC2C1 | 1501316 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][C][O][C][Ring1][=N][C][Ring1][P] | N14CCC2C(=O)N5CCOC2C1.CCS4(=O)=O.c15ccsc1 |
C=CCOC(C)C(=O)Nc1nc(CC)c(C)s1 | 799093 | [C][=C][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][Ring1][C][C][=C][Branch1][C][C][S][Ring1][Branch2] | c15nc6c(C)s1.C4(C)C2=O.C=CC3.O34.N25.C6C |
Cc1cc(C(=O)OC(C)C(=O)Nc2sccc2C#N)c(C)o1 | 370922 | [C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][S][C][=C][C][=Ring1][Branch1][C][#N][=C][Branch1][C][C][O][Ring2][Ring1][Branch1] | Cc1cc7c(C)o1.c16sccc1C#N.C5(C)C4=O.C37=O.O35.N46 |
O=C(OCc1ccccn1)c1ccc2c3c(cccc13)CC2 | 361480 | [O][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][=Branch2] | c16ccc2c3c(cccc13)CC2.c17ccccn1.O=C46.O45.C57 |
COC(=O)Cn1ccc(NC(=O)Nc2cccc(OC)c2)n1 | 929415 | [C][O][C][=Branch1][C][=O][C][N][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=N][Ring1][P] | c18cccc6c1.n19ccc7n1.C3(=O)C9.C45=O.CO3.N47.N58.O6C |
NC(=O)C1CN(Cc2cccc3c2OCO3)CCO1 | 1435731 | [N][C][=Branch1][C][=O][C][C][N][Branch1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][C][C][O][Ring1][S] | c16cccc2c1OCO2.C15CN4CCO1.NC5=O.C46 |
O=C(Nc1cccc2ccccc12)NC(CCO)c1ccccc1 | 1159228 | [O][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][Branch1][Ring2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cccc2ccccc12.c17ccccc1.C57CCO.O=C34.N36.N45 |
COc1ccc(-c2nnc3ccc(N)cn23)cc1Br | 736662 | [C][O][C][=C][C][=C][Branch1][P][C][=N][N][=C][C][=C][C][Branch1][C][N][=C][N][Ring1][#Branch2][Ring1][#Branch1][C][=C][Ring1][S][Br] | c15nnc2ccc(N)cn12.c14ccc5cc1Br.CO4 |
COCc1cccc(C(=O)NCc2ccc(C)n2C)c1 | 366732 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][=C][Ring1][P] | c18cccc6c1.c17ccc(C)n1C.C36=O.CO4.C48.N35.C57 |
CC1COCC(C)N1C(=O)c1cn(-c2ccccc2)nn1 | 1115836 | [C][C][C][O][C][C][Branch1][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O] | CC1COCC(C)N13.c14cn5nn1.c15ccccc1.C34=O |
CC(C)Cc1nnc(NC(=O)c2cccc(S(C)(=O)=O)c2)s1 | 1790759 | [C][C][Branch1][C][C][C][C][=N][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][S][Ring2][Ring1][C] | c15cccc(S(C)(=O)=O)c1.c16nnc4s1.CC(C)C6.C35=O.N34 |
CCN(Cc1ccc2c(c1)OCO2)C(=O)Cc1cccc(F)c1F | 1294395 | [C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F] | c16ccc2c(c1)OCO2.c17cccc(F)c1F.C3(=O)C7.N345.CC4.C56 |
CCn1c(=O)n(CC(=O)NC2CCCCNC2=O)c2ccccc21 | 1819933 | [C][C][N][C][=Branch1][C][=O][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][Ring1][#Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | n15c(=O)n6c2ccccc21.C14CCCCNC1=O.C6C3=O.CC5.N34 |
COC(C)(C)c1noc(C2CCCN(C(=O)C(C)(C)C)C2)n1 | 1279888 | [C][O][C][Branch1][C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][#Branch1][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][=N][Ring1][P] | C16CCCN3C1.c15noc6n1.C3(=O)C(C)(C)C.C45(C)C.CO4 |
COC(=O)Cn1cc(NC(=O)Cc2ccc(Cl)cc2)cn1 | 501116 | [C][O][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][Ring1][S] | c17ccc(Cl)cc1.n16cc5cn1.C3(=O)C6.C4(=O)C7.CO3.N45 |
CCOC(=O)N(C)c1ccc(NC(=O)c2ccc(C)s2)cc1 | 746625 | [C][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][Ring1][#C] | c17ccc8cc1.c19ccc(C)s1.C34=O.N47C.C59=O.CC6.O36.N58 |
CCN(CC(=O)NC(C)(C)C)c1ncccc1C#N | 798210 | [C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N] | c16ncccc1C#N.C4C2=O.C5(C)(C)C.N346.CC3.N25 |
Cc1c(C(=O)Nc2ccc(C(N)=O)cc2)oc2c(F)cccc12 | 169468 | [C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][#Branch1] | Cc1c5oc2c(F)cccc12.c14ccc6cc1.C35=O.C6(N)=O.N34 |
N#Cc1cccnc1NCCNC(=O)NC1CCCCNC1=O | 610629 | [N][#C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][Ring1][#Branch1][=O] | N#Cc1cccnc16.C17CCCCNC1=O.C4C5.C23=O.N46.N25.N37 |
Cc1n[nH]c(C(=O)N(C)CC2CCCCO2)c1Br | 662665 | [C][C][=N][NH1][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][S][Br] | Cc1n[nH]c5c1Br.C16CCCCO1.C35=O.N34C.C46 |
CNS(=O)(=O)c1cccc(CNC(=O)N(C)Cc2ccco2)c1 | 415297 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][C] | S7(=O)(=O)c1cccc9c1.c18ccco1.C34=O.N46C.CN7.C59.N35.C68 |
C=C(C)CSc1nnc(C2CCCN2C(=O)OC(C)(C)C)o1 | 88145 | [C][=C][Branch1][C][C][C][S][C][=N][N][=C][Branch2][Ring1][Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][P] | c17nnc8o1.C18CCCN14.C=C(C)C6.C5(C)(C)C.C34=O.S67.O35 |
CCNc1cccc(C(=O)N2CCC(OC)CC2)n1 | 724298 | [C][C][N][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][O][C][C][C][Ring1][Branch2][=N][Ring1][S] | c16cccc7n1.N13CCC4CC1.C37=O.CC5.N56.O4C |
CCC(=O)Nc1cccc(C(=O)N2CCCCC2)c1 | 270124 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=C] | c15cccc6c1.N14CCCCC1.CCC3=O.C46=O.N35 |
CCN(CC)S(=O)(=O)NC1CCSc2ccc(F)cc21 | 365567 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O] | N34S(=O)(=O)NC1CCSc2ccc(F)cc21.CC3.C4C |
Cc1oc(C)c(C(=O)NCC(C)(C)NS(C)(=O)=O)c1C | 924676 | [C][C][O][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Ring2][Ring1][C][C] | Cc1oc(C)c6c1C.C3C4(C)C.S5(C)(=O)=O.C26=O.N23.N45 |
CCN(Cc1cccc(Cl)c1)C(=O)NCCNC(=O)C(C)C | 582949 | [C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C] | c19cccc(Cl)c1.C4(=O)C(C)C.N256.C23=O.C7C8.CC5.C69.N37.N48 |
COc1cc(C(=O)NC(C)CCN2CCOCC2)ccc1F | 1925312 | [C][O][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring1][F] | c14cc7ccc1F.N16CCOCC1.C5(C)CC6.C37=O.CO4.N35 |
C=CCn1c(C)nnc1SCC(=O)Nc1ccc(C)c(C)c1 | 146300 | [C][=C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2] | c14ccc(C)c(C)c1.n15c6nnc1C.C3C2=O.C=CC5.S36.N24 |
Cc1ncc(CNC(=O)NCCCCC(C)C)s1 | 1161376 | [C][C][=N][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][C][S][Ring1][P] | C5CCCC(C)C.Cc1ncc6s1.C23=O.C46.N24.N35 |
COc1ccc(OCC(=O)Nc2cc(C)nc3ccc(F)cc23)cc1 | 432421 | [C][O][C][=C][C][=C][Branch2][Ring1][N][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][N][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1] | c18cc(C)nc2ccc(F)cc12.c16ccc7cc1.C5C4=O.CO6.O57.N48 |
Cc1nc2cc(NC(=O)CSc3nnc(C)s3)ccc2[nH]1 | 188164 | [C][C][=N][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][=C][C][=C][Ring1][P][NH1][Ring2][Ring1][Ring2] | Cc1nc2cc6ccc2[nH]1.c17nnc(C)s1.C4(=O)C5.N46.S57 |
CC1=C(C(=O)OCC(F)(F)F)C(c2ccc(O)cc2)NC(=O)N1 | 1353 | [C][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1] | CC1=C(C3=O)C5NC(=O)N1.c15ccc(O)cc1.C4C(F)(F)F.O34 |
Cc1cc(C(=O)NC2CCc3c(O)cccc32)on1 | 1123992 | [C][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][O][N][=Ring2][Ring1][C] | N4C1CCc2c(O)cccc21.Cc1cc5on1.C45=O |
COC(=O)c1cccc(OC(=O)c2ccn(C)c(=O)c2)c1 | 595699 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][=C][Ring1][P] | c17ccn(C)c(=O)c1.c16cccc5c1.C36=O.C47=O.CO3.O45 |
CSc1cccc(NC(=O)NCCc2ccccn2)c1 | 581272 | [C][S][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][C] | c18cccc6c1.c17ccccn1.C34=O.C5C7.CS8.N36.N45 |
Cc1ccc(NC(=O)N2CCN(C(=O)c3ccoc3C)CC2)s1 | 1083964 | [C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][C][Ring1][=C][S][Ring2][Ring1][=Branch1] | N15CCN6CC1.Cc1ccc7s1.c18ccoc1C.C45=O.C68=O.N47 |
Cc1cc(C(=O)NCC(=O)N(C)Cc2cccc(F)c2)n(C)n1 | 1644467 | [C][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Branch1][C][C][N][=Ring2][Ring1][=Branch1] | Cc1cc7n(C)n1.c18cccc(F)c1.C5C4=O.C37=O.N46C.N35.C68 |
Cc1cc(=O)n(CC(=O)Nc2ccc(C(C)C)cc2)cn1 | 504944 | [C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=N][Ring2][Ring1][Ring2] | Cc1cc(=O)n5cn1.c14ccc6cc1.C5C3=O.C6(C)C.N34 |
CCCCN(CC(N)=O)S(=O)(=O)c1c(F)cccc1Cl | 1551142 | [C][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] | S4(=O)(=O)c1c(F)cccc1Cl.CCCC2.C3C(N)=O.N234 |
COc1cc(NC(=O)C2(C)Oc3ccccc3NC2=O)cc(OC)c1 | 1822694 | [C][O][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][O][=O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1] | C18(C)Oc2ccccc2NC1=O.c15cc6cc7c1.C48=O.CO5.N47.O6C |
CCn1cnnc1CNc1ncnc2scc(-c3ccccc3)c12 | 1656716 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=N][C][=N][C][S][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=Ring1][O] | c15ncnc2scc8c12.n16cnnc17.c18ccccc1.CC6.C47.N45 |
COCC(C)NS(=O)(=O)c1ccc(OC)c(C)c1 | 287261 | [C][O][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][C][=C][Ring1][=Branch2] | S5(=O)(=O)c1ccc3c(C)c1.C2C4C.CO2.N45.O3C |
Cc1ccc(-c2n[nH]cc2CN2CC=C(c3cccs3)CC2)o1 | 1921339 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][NH1][C][=C][Ring1][Branch1][C][N][C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][O][O][Ring2][Ring1][=Branch1] | N14CC=C(c2cccs2)CC1.Cc1ccc6o1.c16n[nH]cc15.C45 |
CC(C)(C)n1cc(C(=O)N(CC2CCCO2)c2ccncc2)cn1 | 1225174 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][Ring2] | n17cc6cn1.c15ccncc1.C18CCCO1.CC7(C)C.C36=O.N345.C48 |
COc1cccc2cc(C(=O)Oc3ccc(-n4cnnn4)cc3)oc12 | 1087173 | [C][O][C][=C][C][=C][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][O][C][Ring2][Ring1][#Branch1][=Ring2][Ring1][Ring1] | c16cccc2cc8oc12.c17ccc9cc1.n19cnnn1.C58=O.CO6.O57 |
Cn1cccc1C(=O)OCC(=O)N1CCc2ccccc2C1 | 94103 | [C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | N14CCc2ccccc2C1.Cn1cccc16.C5C4=O.C36=O.O35 |
CC1CCCCN1C(=O)CCNC(=O)NC1CC=CC1 | 1460012 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][Ring1][Branch1] | CC1CCCCN12.C2(=O)CC5.C16CC=CC1.C34=O.N35.N46 |
O=C(NCc1ccsc1)c1ccc2nccnc2c1 | 1933998 | [O][=C][Branch1][#Branch2][N][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c15ccc2nccnc2c1.c16ccsc1.O=C35.N34.C46 |
CC(=O)N1CCC(C(=O)OC(C)c2c(F)cccc2Cl)CC1 | 1108883 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][Ring2][Ring1][Ring1] | c17c(F)cccc1Cl.N14CCC6CC1.CC4=O.C36=O.C57C.O35 |
CC(C)n1nc(C(=O)NCc2ccccn2)c2ccccc2c1=O | 276890 | [C][C][Branch1][C][C][N][N][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=O] | n16nc5c2ccccc2c1=O.c17ccccn1.CC6C.C35=O.N34.C47 |
Cn1nc(-c2ccc(Cl)cc2)nc2c(=O)n(C)c(=O)nc1-2 | 17572 | [C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][=C][Ring2][Ring1][Ring2][Ring1][=Branch2] | Cn1nc3nc2c(=O)n(C)c(=O)nc1-2.c13ccc(Cl)cc1 |
Cc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)NCC1CCCO1 | 877386 | [C][C][O][C][N][=C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=Ring1][O][C][=Ring1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1] | Cc1oc2ncn6c(=O)c2c15.C17CCCO1.C6C(C)C.C35=O.N34.C47 |
CC(C)CNC(=O)C(C)Nc1cccc(C(N)=O)c1 | 527598 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2] | c15cccc6c1.C2(=O)C4C.CC(C)C3.C6(N)=O.N23.N45 |
COC(=O)Cc1csc(COc2ccc(F)cc2)n1 | 708623 | [C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][=C] | c15ccc(F)cc1.c16csc7n1.C3(=O)C6.CO3.C47.O45 |
CC1CCN(C(=O)Cn2cnc3c(sc4ccccc43)c2=O)CC1 | 785618 | [C][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch1][N][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][=N][=O][C][C][Ring2][Ring1][#Branch1] | n16cnc2c(sc3ccccc32)c1=O.CC1CCN5CC1.C5(=O)C6 |
COc1ccc(NC(=O)c2ccccc2)c2cccnc12 | 282643 | [C][O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring2][Ring1][Ring1][Ring1][=Branch1] | c14ccc5c2cccnc12.c16ccccc1.C36=O.CO4.N35 |
Cc1ccc(S(=O)(=O)NCCC(=O)Nc2nnc(C)s2)cc1 | 72268 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | Cc1ccc(S5(=O)=O)cc1.c16nnc(C)s1.C4CC3=O.N45.N36 |
CCc1nnsc1C(=O)Nc1cc(-c2c(F)cccc2F)[nH]n1 | 1863816 | [C][C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][NH1][N][=Ring1][=N] | c17c(F)cccc1F.c16nnsc15.c14cc7[nH]n1.C35=O.CC6.N34 |
Cc1ccc(C(=O)C(C)n2cc(Br)cn2)cc1C | 503094 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][C][=C][Ring1][S][C] | Cc1ccc3cc1C.n14cc(Br)cn1.C3(=O)C4C |
Cc1ccc(-c2c(N3CCC(C)CC3)c(=O)c2=O)cc1 | 1776876 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][Branch1][N][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][N][=O][C][=C][Ring2][Ring1][Ring1] | Cc1ccc5cc1.c15c4c(=O)c1=O.N14CCC(C)CC1 |
c1cncc(Cc2noc(C3Cc4ccccc4C3)n2)c1 | 1794393 | [C][=C][N][=C][C][Branch2][Ring1][Branch2][C][C][=N][O][C][Branch1][=C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=N][Ring1][=C][=C][Ring2][Ring1][Branch1] | C17Cc2ccccc2C1.c1cncc6c1.c15noc7n1.C56 |
COc1cccnc1N(C)C(=O)Cc1cccc(OCC#N)c1 | 1357622 | [C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Branch1][O][C][C][#N][=C][Ring1][#Branch2] | c14cccnc16.c17cccc5c1.C2(=O)C7.N26C.C3C#N.CO4.O35 |
O=C(COc1ccc(F)cc1Br)NCc1ccccc1 | 81296 | [O][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccc(F)cc1Br.c16ccccc1.O=C2C3.O34.N25.C56 |
NC(=O)N1CCCC1C(=O)N1CCN(c2ccccc2Cl)CC1 | 1235060 | [N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=N] | N14CCN5CC1.c15ccccc1Cl.N13CCCC16.NC3=O.C46=O |
CC(C)(C)NC(=O)Nc1ccc2c(c1)OC(C)(C)O2 | 1565670 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][O][Ring1][Branch2] | c16ccc2c(c1)OC(C)(C)O2.CC5(C)C.C34=O.N35.N46 |
N#Cc1ccsc1NC(=O)c1ccc(Cl)cc1 | 89185 | [N][#C][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | N#Cc1ccsc13.c14ccc(Cl)cc1.C24=O.N23 |
CCCOC(=O)c1ccc(CNc2cn[nH]c(=O)n2)cc1 | 218813 | [C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][N][C][C][=N][NH1][C][=Branch1][C][=O][N][=Ring1][#Branch1][C][=C][Ring1][#C] | c17ccc8cc1.c16cn[nH]c(=O)n1.CCC4.C37=O.O34.C58.N56 |
CCN(CC(=O)OC)C(=O)COc1cccc(C)c1 | 567385 | [C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | c15cccc(C)c1.C7C2=O.C3(=O)C4.N367.CC6.O2C.O45 |
COC(=O)CC(NC(=O)c1ccoc1C)c1ccc(OC)cc1 | 968958 | [C][O][C][=Branch1][C][=O][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c17ccc4cc1.C2(=O)CC57.c16ccoc1C.C36=O.CO2.N35.O4C |
CNC(=O)c1cccc(Cn2cc(Br)ccc2=O)c1 | 1041267 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][C][N][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=O][=C][Ring1][#C] | n15cc(Br)ccc1=O.c14cccc6c1.C34=O.CN3.C56 |
CC(C)OC(=O)C(C)N1C(=O)C(C)Oc2ccc(N)nc21 | 1126589 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][N][N][=C][Ring1][#Branch1][Ring1][=N] | C3(=O)C(C)N1C(=O)C(C)Oc2ccc(N)nc21.CC4C.O34 |
CCN1C(=O)Cc2cc(NC(=O)c3ccccc3OC)ccc21 | 294552 | [C][C][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Ring1][P][Ring2][Ring1][Branch1] | CCN1C(=O)Cc2cc6ccc21.c17ccccc15.C47=O.N46.O5C |
CC(OC(=O)c1cncc(Br)c1)c1ccccn1 | 1052839 | [C][C][Branch1][P][O][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | c14cncc(Br)c1.c15ccccn1.CC35.C24=O.O23 |
Cc1cccc(NC(=O)n2ncc3ccccc32)c1 | 857954 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring2][Ring1][C] | C4(=O)n1ncc2ccccc21.Cc1cccc5c1.N45 |
CC(C)C1OCCCC1CNC(=O)c1ccc(OCC(F)F)nc1 | 1386576 | [C][C][Branch1][C][C][C][O][C][C][C][C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][F][F][N][=C][Ring1][O] | C17OCCCC18.c16ccc4nc1.C3C(F)F.CC7C.C26=O.C58.N25.O34 |
Cc1ccc(CNC(=O)CNC(=O)OC(C)(C)C)cn1 | 1660599 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][Ring2][Ring1][Ring1] | Cc1ccc8cn1.C3(=O)C7.C5(C)(C)C.C24=O.C68.N36.N47.O25 |
NC(=O)C1(CNS(=O)(=O)c2ccccc2F)CCOCC1 | 1668471 | [N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][O][C][C][Ring2][Ring1][C] | S4(=O)(=O)c1ccccc1F.C156CCOCC1.NC5=O.C36.N34 |
CCOc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1Cl | 92783 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][Cl] | c14ccc(S5(=O)=O)cc1Cl.N15CCC6CC1.C6(N)=O.CC3.O34 |
O=C(Nc1cccc(OC(=O)C2CCCC2)c1)C1CC1 | 617588 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][Branch1][=N][O][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][=C][C][C][C][Ring1][Ring1] | c16cccc5c1.C18CCCC1.O=C47.C38=O.C17CC1.N46.O35 |
CC(NC(=O)c1ccc2cn[nH]c2c1)c1ccc(S(C)(=O)=O)cc1 | 1810882 | [C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c16ccc(S(C)(=O)=O)cc1.c15ccc2cn[nH]c2c1.CC46.C35=O.N34 |
Cc1cccc(CN(C2CC2)S(=O)(=O)c2ccc(C#N)cc2)c1 | 746305 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][Ring2][Ring1][=Branch1] | S4(=O)(=O)c1ccc(C#N)cc1.Cc1cccc6c1.N345.C15CC1.C36 |
CCc1ccc(NC(=O)C2CCN(C(=O)N(CC)CC)CC2)cc1 | 822757 | [C][C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][N][Branch1][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][C][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1] | c1%10ccc8cc1.C19CCN4CC1.C39=O.C45=O.N567.CC%10.N38.C6C.C7C |
CCn1cc(C#N)c(=O)n(Cc2ccccc2)c1=O | 209609 | [C][C][N][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=O] | n13cc(C#N)c(=O)n4c1=O.c15ccccc1.CC3.C45 |
CC(NC(=O)c1cccc(Cl)c1Cl)c1nncn1C | 824904 | [C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][=N][N][=C][N][Ring1][Branch1][C] | c14cccc(Cl)c1Cl.c15nncn1C.CC35.C24=O.N23 |
C=CCN1C(=O)C(O)(C(C)C(=O)c2ccccc2)c2ccccc21 | 19024 | [C][=C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][P][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | C=CCN1C(=O)C(O)(C(C)C3=O)c2ccccc21.c13ccccc1 |
Cc1ccc(C(C)NC(=O)C(C)NS(C)(=O)=O)cc1F | 1309930 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][C][F] | Cc1ccc6cc1F.C2(=O)C4C.S5(C)(=O)=O.C36C.N23.N45 |
CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)NCCO | 548502 | [C][C][O][C][=C][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O] | c13cc(C)c6cc1S5(=O)=O.C6(C)C.C4CO.CC2.O23.N45 |
Cc1csc(N2CCN(CC(=O)N3CCCC3)CC2)n1 | 574162 | [C][C][=C][S][C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=C][=N][Ring2][Ring1][Ring1] | N16CCN5CC1.Cc1csc6n1.N14CCCC1.C5C4=O |
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1CC1 | 70045 | [C][C][O][N][=C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Ring1][=N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | c16c(F)cccc1Cl.Cc1onc6c15.C35=O.C14CC1.N34 |
CC(C)C1COC(=O)N1Cc1ccc(C(F)(F)F)cc1 | 1748415 | [C][C][Branch1][C][C][C][C][O][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | C13COC(=O)N12.c14ccc5cc1.C5(F)(F)F.CC3C.C24 |
Cc1nc(CN(C)C(=O)Nc2ccccc2N2CCCC2)cs1 | 1682053 | [C][C][=N][C][Branch2][Ring1][#Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][=C][S][Ring2][Ring1][=Branch1] | c16ccccc17.Cc1nc8cs1.N17CCCC1.N35C.C34=O.C58.N46 |
O=C(C1CCOCC1)N1CCSc2ccc(Cl)cc21 | 818177 | [O][=C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][N][C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][O] | N13CCSc2ccc(Cl)cc21.C14CCOCC1.O=C34 |
CCCS(=O)(=O)NCc1ccc(OC)c(OC)c1 | 565455 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c16ccc2c3c1.CCCS5(=O)=O.N45.C46.O2C.O3C |
CCOc1ccc(CCC(=O)N2CCc3c(nnn3C)C2)cc1 | 1022495 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][#Branch1][N][=N][N][Ring1][Branch1][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | N14CCc2c(nnn2C)C1.c16ccc7cc1.C7CC4=O.CC5.O56 |
CCCCOC(=O)C(C)Sc1nc2nc(C)cc(C)n2n1 | 1568220 | [C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][S][C][N][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Ring1][Branch2][N][=Ring1][O] | c16nc2nc(C)cc(C)n2n1.C3(=O)C5C.CCCC4.O34.S56 |
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