SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Nc1cc(Cl)ccc1NC(=O)CCn1ccnc1 | 354066 | [N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][C][=C][N][=C][Ring1][Branch1] | Nc1cc(Cl)ccc13.C2(=O)CC4.n14ccnc1.N23 |
O=C(Cc1csc(-n2cccc2)n1)NCc1cccc(Cl)c1 | 833360 | [O][=C][Branch2][Ring1][C][C][C][=C][S][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=N][Ring1][#Branch2][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c16cccc(Cl)c1.c15csc7n1.n17cccc1.O=C3C5.N34.C46 |
Cc1cc(F)ccc1C(O)CN1CCOCC1C1CC1 | 1374395 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Branch1][C][O][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | Cc1cc(F)ccc13.N12CCOCC14.C3(O)C2.C14CC1 |
COc1ccc(C(=O)N(C)C2(C#N)CCC2)cc1OC | 913931 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][Ring1][C][#N][C][C][C][Ring1][=Branch1][C][=C][Ring1][S][O][C] | c14ccc7cc15.C16(C#N)CCC1.C37=O.N36C.CO4.O5C |
CC1CCCCN1c1ncnc(Nc2ccc3c(c2)OCO3)c1N | 537180 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=N][C][=N][C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring1][S][N] | c16ccc2c(c1)OCO2.c14ncnc5c1N.CC1CCCCN14.N56 |
CCN1C(=O)CCc2cc(NC(=O)c3ccco3)ccc21 | 182015 | [C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][=C][Ring2][Ring1][Ring1] | CCN1C(=O)CCc2cc5ccc21.c16ccco1.C46=O.N45 |
CCc1nnc2n1CCN(C(=O)C1CC=CCC1)C2 | 944174 | [C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][=Branch1][C][Ring1][=C] | c15nnc2n1CCN3C2.C14CC=CCC1.C34=O.CC5 |
Cc1nc2ccc(Cl)cc2cc1C(=O)N1CCC(C(N)=O)CC1 | 407426 | [C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2] | Cc1nc2ccc(Cl)cc2cc15.N13CCC4CC1.C35=O.C4(N)=O |
NC(=O)c1cc(C(=O)NCC(F)(F)F)ccc1F | 1098893 | [N][C][=Branch1][C][=O][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][=C][F] | c14cc5ccc1F.C3C(F)(F)F.NC4=O.C25=O.N23 |
CCCN(CC(=O)OCC)C(=O)c1cscn1 | 1678076 | [C][C][C][N][Branch1][=Branch2][C][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1] | c17cscn1.C6C2=O.CCC5.N356.C37=O.O24.C4C |
CC1Cc2ccccc2N1C(=O)NC(c1nccs1)C1CC1 | 1703960 | [C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][C][Ring1][Ring1] | CC1Cc2ccccc2N13.c16nccs1.C34=O.C567.C17CC1.N45 |
CCc1csc(CC(=O)Nc2ccc(C)cc2)n1 | 999023 | [C][C][C][=C][S][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][Ring1][S] | c14ccc(C)cc1.c15csc6n1.C6C3=O.CC5.N34 |
COC(=O)c1ccoc1Cn1c(=O)sc2ccccc21 | 1237567 | [C][O][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | n15c(=O)sc2ccccc21.c14ccoc16.C34=O.CO3.C56 |
CN(C)S(=O)(=O)NC(Cc1ccccc1)c1ccccc1 | 396734 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | CN(C)S(=O)(=O)N2.c14ccccc1.c13ccccc1.C23C4 |
Cc1ccccc1OCC(=O)NCc1ccnc(OC2CCC2)c1 | 1368539 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O] | Cc1ccccc17.c19ccnc5c1.C4C3=O.C16CCC1.O47.N38.C89.O56 |
CC(C)(C)NC(=O)C1CN(C(=O)c2c[nH]c3ccccc23)C1 | 1866235 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][#C] | c18c[nH]c2ccccc12.C17CN5C1.CC6(C)C.C47=O.C58=O.N46 |
N#CC(Cc1ccccc1)C(=O)N1CCCCCC1 | 597150 | [N][#C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1] | N#CC(C3)C2=O.N12CCCCCC1.c13ccccc1 |
COCCC(=O)c1cc2c(cc1Cl)OCCO2 | 471166 | [C][O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][O][C][C][O][Ring1][=Branch2] | c14cc2c(cc1Cl)OCCO2.C3CC4=O.CO3 |
CC(=O)N1CCC(CN(C)C(=O)c2cccc(OCC(F)F)n2)C1 | 1357700 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O][C][Ring2][Ring1][Branch1] | c18cccc6n1.N13CCC9C1.C5C(F)F.CC3=O.N47C.C48=O.C79.O56 |
Cc1nc2scc(C)n2c1CNc1ccc(F)cc1 | 487913 | [C][C][N][=C][S][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1nc2scc(C)n2c15.c14ccc(F)cc1.C35.N34 |
C=CCCCN(C)C(=O)C(C)c1ccc2c(c1)OCCO2 | 1708929 | [C][=C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c15ccc2c(c1)OCCO2.C=CCCC4.C3(=O)C5C.N34C |
CNC(=O)c1cccc(NCc2ccc(C#N)s2)n1 | 1545826 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][Ring1][C][#N][S][Ring1][#Branch1][=N][Ring1][#C] | c16cccc5n1.c17ccc(C#N)s1.C36=O.CN3.N45.C47 |
Cc1cnc(NC(=O)c2cc(N)ccc2Cl)s1 | 353119 | [C][C][=C][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Cl][S][Ring1][S] | c15cc(N)ccc1Cl.Cc1cnc4s1.C35=O.N34 |
CC1(c2ccccc2)CCC(=O)N(Cc2nc3ccc(F)cc3[nH]2)C1 | 1409898 | [C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][Ring2][Ring1][Branch2] | c15nc2ccc(F)cc2[nH]1.CC16CCC(=O)N4C1.c16ccccc1.C45 |
CC(=O)Nc1ccc(NC(=O)Cc2coc3cc(C)c(C)cc23)cc1 | 128565 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][O][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1] | c18coc2cc(C)c(C)cc12.c16ccc7cc1.C5(=O)C8.CC4=O.N46.N57 |
CCC(C(=O)OC)N(C(=O)C1CC1c1cccnc1)c1ccccc1 | 1018890 | [C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | CCC4C2=O.c17cccnc1.c15ccccc1.C16CC17.N345.C36=O.O2C |
CCN(C(=O)CNc1ccccc1OC)C1CCCCC1 | 1198208 | [C][C][N][Branch1][P][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][C][C][C][Ring1][=Branch1] | c16ccccc13.C17CCCCC1.C2(=O)C5.N247.CC4.N56.O3C |
CC(C)c1cc(CNC(=O)CCNC(=O)c2ccccc2F)no1 | 1843005 | [C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][O][Ring2][Ring1][Branch1] | c17ccccc1F.c18cc9no1.C3(=O)CC6.CC8C.C47=O.C59.N35.N46 |
CC1(C(=O)N=c2[nH]c3ccccc3[nH]2)Sc2ccccc2NC1=O | 562001 | [C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring2][Ring1][=Branch1][=O] | CC14Sc2ccccc2NC1=O.C4(=O)N=c1[nH]c2ccccc2[nH]1 |
Fc1cccc(Cl)c1CN1CCOCC1C1CC1 | 1374450 | [F][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | Fc1cccc(Cl)c13.N12CCOCC14.C14CC1.C23 |
Cc1noc(C2CC3OCCC3N(C(=O)c3ccnnc3)C2)n1 | 1492342 | [C][C][=N][O][C][Branch2][Ring1][N][C][C][C][O][C][C][C][Ring1][Branch1][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][N][=C][Ring1][=Branch1][C][Ring1][P][=N][Ring2][Ring1][=Branch1] | C16CC2OCCC2N4C1.Cc1noc6n1.c15ccnnc1.C45=O |
CCNC(=O)c1ccc(CNC(=O)Nc2ccc(C)cn2)cc1 | 1758247 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c19ccc%10cc1.c18ccc(C)cn1.C39=O.C45=O.CC6.N36.C7%10.N47.N58 |
CCC1CN(C)c2ccccc2CN1C(=O)NCc1cnc(C)s1 | 1312507 | [C][C][C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][N][=C][Branch1][C][C][S][Ring1][=Branch1] | C16CN(C)c2ccccc2CN13.c17cnc(C)s1.C34=O.CC6.N45.C57 |
O=C(Cn1cnc2cc3c(cc21)OCCO3)Nc1ccccc1Cl | 862135 | [O][=C][Branch2][Ring1][#Branch1][C][N][C][=N][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][=Branch2][O][C][C][O][Ring1][Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | n16cnc2cc3c(cc21)OCCO3.c15ccccc1Cl.O=C4C6.N45 |
CCN(CC(C)C)C(=O)CNC(=O)NCc1ccco1 | 671718 | [C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | c19ccco1.C6C(C)C.C2(=O)C7.N256.C34=O.CC5.N37.N48.C89 |
COc1ccnc(NC(=O)c2cc3cc(C)c(C)cc3o2)c1 | 1371264 | [C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][O][Ring1][O][=C][Ring2][Ring1][Ring2] | c17cc2cc(C)c(C)cc2o1.c15ccnc6c1.C47=O.CO5.N46 |
Cc1ccc(NC(=O)c2ccc(N3CCCCC3)nn2)cc1F | 1082542 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][=N][Ring1][N][C][=C][Ring2][Ring1][Branch1][F] | Cc1ccc6cc1F.c17ccc5nn1.N15CCCCC1.C47=O.N46 |
CC(=O)N1CCCC1c1cc(Nc2ncc(C)s2)nc(C)n1 | 1026357 | [C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][Branch1][N][N][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][=N][C][Branch1][C][C][=N][Ring1][=C] | c16cc4nc(C)n1.N13CCCC16.c15ncc(C)s1.CC3=O.N45 |
CC(=O)Nc1ccc(NC(=O)c2cc3ccc(F)cc3n2C)cc1 | 544404 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][=C][Ring2][Ring1][Ring2] | c18cc2ccc(F)cc2n1C.c16ccc7cc1.CC4=O.C58=O.N46.N57 |
Cc1cccc(OCC(=O)N2CCN(Cc3ccsc3)CC2)c1 | 687876 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][N][=C][Ring2][Ring1][=Branch1] | Cc1cccc6c1.N14CCN7CC1.c18ccsc1.C5C4=O.O56.C78 |
CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NC1CCC(C)CC1 | 1621662 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch1][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] | c16c(C)[nH]c(C)c1S4(=O)=O.C15CCC(C)CC1.C26=O.CC3.O23.N45 |
Cc1cc(NC(=O)c2n[nH]c3c2COc2ccccc2-3)nn1C | 1753108 | [C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][N][Ring2][Ring1][Branch1][C] | c16n[nH]c2c1COc1ccccc1-2.Cc1cc5nn1C.C46=O.N45 |
CC(=O)Nc1ccc(SCc2cnn(-c3ccccc3)c2)cc1 | 212111 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][S][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=C][Ring2][Ring1][Ring1] | c16ccc9cc1.c17cnn8c1.c18ccccc1.CC4=O.N46.S59.C57 |
O=C(c1ccn(-c2ccc(F)cc2)n1)N(CCO)Cc1cccnc1 | 1352215 | [O][=C][Branch2][Ring1][Branch1][C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring1][N][N][Branch1][Ring2][C][C][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c18ccc(F)cc1.c16ccn8n1.c17cccnc1.O=C36.N345.C4CO.C57 |
Cc1noc(CCC(=O)Oc2ccc(Br)cc2)n1 | 1198016 | [C][C][=N][O][C][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][Ring1][P] | c14ccc(Br)cc1.Cc1noc5n1.C5CC3=O.O34 |
O=C(NCCn1nc(-c2ccco2)ccc1=O)c1ccc(F)cc1F | 183986 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][Ring1][O][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | n16nc7ccc1=O.c15ccc(F)cc1F.c17ccco1.O=C35.C4C6.N34 |
CCOc1ccc(N2CCN(C(C)=O)C(C)C2=O)cc1 | 490544 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][C][C][C][Ring1][#Branch2][=O][C][=C][Ring1][P] | N16CCN3C(C)C1=O.c15ccc6cc1.C3(C)=O.CC4.O45 |
CC(=O)NCCCCCC(=O)N1CCC(C)CC1 | 778610 | [C][C][=Branch1][C][=O][N][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] | C4CCCCC3=O.N13CCC(C)CC1.CC2=O.N24 |
COc1ccc(NC(=O)CNc2ccccc2C)cc1OC | 274649 | [C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][C][O][C] | c14ccc7cc15.c18ccccc1C.C3(=O)C6.CO4.N37.N68.O5C |
COCCNC(=O)c1onc(-c2cccc(Cl)c2)c1N | 1133754 | [C][O][C][C][N][C][=Branch1][C][=O][C][O][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Ring1][N][N] | c16onc7c1N.c17cccc(Cl)c1.C4C5.C36=O.CO4.N35 |
CCCCCNC(=O)c1ccc(CN2CCCC2=O)cc1 | 357495 | [C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][=N] | c15ccc7cc1.N16CCCC1=O.CCCCC4.C35=O.N34.C67 |
O=C(Nc1cccnc1)c1cc2c(=O)[nH]c3ccccc3c2s1 | 1763853 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][S][Ring1][=C] | c16cc2c(=O)[nH]c3ccccc3c2s1.c15cccnc1.O=C46.N45 |
COc1ccccc1NC(=O)c1cc2c(s1)SCC2 | 1172504 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][S][C][C][Ring1][=Branch1] | c16cc2c(s1)SCC2.c14ccccc15.C36=O.CO4.N35 |
Cc1cccc(OCC(=O)NCCn2c(C)nc3ccccc32)c1 | 168851 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][O][C][C][=Branch1][C][=O][N][C][C][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][#Branch1] | n18c(C)nc2ccccc21.Cc1cccc6c1.C5C4=O.C7C8.O56.N47 |
Cn1ncc(-c2ccc(F)cc2F)c(CC#N)c1=O | 1142779 | [C][N][N][=C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Branch1][Ring2][C][C][#N][C][Ring1][P][=O] | Cn1ncc4c3c1=O.c14ccc(F)cc1F.C3C#N |
COCCNC(=O)NCC(O)c1ccc(SC)cc1 | 1499741 | [C][O][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2] | c17ccc8cc1.C6C7O.C4C5.C23=O.CO4.N25.N36.S8C |
N#CCCNC(=O)COc1ccc(C(=O)c2ccc(Cl)cc2)cc1 | 153593 | [N][#C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][#C] | c15ccc7cc1.c18ccc(Cl)cc1.N#CCC6.C3(=O)C4.C78=O.N36.O45 |
CCCC(C)NC(=O)COc1ccc(N)c(Cl)c1 | 719930 | [C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][N][C][Branch1][C][Cl][=C][Ring1][Branch2] | c14ccc(N)c(Cl)c1.CCCC5C.C2(=O)C3.N25.O34 |
O=S(=O)(NCc1cc2ccccn2n1)c1ccc(Cl)cc1 | 1524507 | [O][=S][=Branch1][C][=O][Branch1][S][N][C][C][C][=C][C][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | O=S4(=O)c1ccc(Cl)cc1.c15cc2ccccn2n1.N34.C35 |
CCOC(=O)CNC(=O)COc1ccc(Cl)cc1Cl | 52885 | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c16ccc(Cl)cc1Cl.C2(=O)C7.C3(=O)C5.CC4.O24.N37.O56 |
COc1ccc(Br)c(CN2CCOC(C(N)=O)C2)c1 | 1435751 | [C][O][C][=C][C][=C][Branch1][C][Br][C][Branch1][P][C][N][C][C][O][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][=C][Ring1][P] | c13ccc(Br)c6c1.N14CCOC5C1.C5(N)=O.CO3.C46 |
CSc1ccc(C(O)CNC(=O)CCc2ccccc2)cc1 | 1524880 | [C][S][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c17ccc5cc1.c16ccccc1.C3(=O)CC6.C5(O)C4.CS7.N34 |
Fc1ccc2sc(NCC3CCOC3)nc2c1 | 831043 | [F][C][=C][C][=C][S][C][Branch1][#Branch2][N][C][C][C][C][O][C][Ring1][Branch1][=N][C][Ring1][N][=C][Ring1][S] | Fc1ccc2sc5nc2c1.C16CCOC1.N45.C46 |
O=C1OC(C(=O)NCC2COc3ccccc3O2)Cc2ccccc21 | 243938 | [O][=C][O][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2] | O=C1OC6Cc2ccccc21.C17COc2ccccc2O1.C46=O.N45.C57 |
N#Cc1cccc(Cn2c(CCO)nc3ccccc32)c1 | 1102831 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][Branch1][Ring2][C][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][=C][Ring2][Ring1][Ring1] | n14c5nc2ccccc21.N#Cc1cccc6c1.C5CO.C46 |
Cc1ccnc(NC(=O)CC2CSc3nc(C)cc(=O)n32)c1 | 237295 | [C][C][=C][C][=N][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][S][C][=N][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][Ring1][Branch2][Ring1][O][=C][Ring2][Ring1][Branch1] | C4(=O)CC1CSc2nc(C)cc(=O)n21.Cc1ccnc5c1.N45 |
Cc1ccc(C(=O)OCC(=O)Nc2nccs2)s1 | 1024620 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][S][Ring1][P] | Cc1ccc7s1.c16nccs1.C5C4=O.C37=O.O35.N46 |
O=C(Oc1ccccc1-c1nc2ccccc2s1)C1COCCO1 | 1823086 | [O][=C][Branch2][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][O][C][C][O][Ring1][=Branch1] | c16nc2ccccc2s1.c14ccccc16.C15COCCO1.O=C35.O34 |
COc1cc(COC(=O)CC2C=CCC2)ccc1C | 1174316 | [C][O][C][=C][C][Branch1][#C][C][O][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][Branch1][=C][C][=C][Ring1][S][C] | c15cc7ccc1C.C16C=CCC1.C3(=O)C6.CO5.C47.O34 |
Cc1c(C(=O)N(C)CC(=O)N(C)C)sc2ccc(F)cc12 | 735383 | [C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring2][Ring1][Ring2][Ring1][#Branch1] | Cc1c6sc2ccc(F)cc12.C5C4=O.C36=O.N35C.N4(C)C |
CC(OC(=O)C(NC(=O)c1ccccc1Cl)C(C)C)C(N)=O | 134508 | [C][C][Branch2][Ring1][N][O][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][C][C][C][Branch1][C][N][=O] | C2(=O)C5C(C)C.c16ccccc1Cl.CC4C(N)=O.C36=O.O24.N35 |
CCC(=O)Nc1ccc(OCC(=O)NC2CCCCNC2=O)cc1 | 753023 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][Ring1] | C18CCCCNC1=O.c17ccc6cc1.CCC3=O.C5C4=O.N37.O56.N48 |
Cc1cc(C(=O)NCCN2CCOCC2)nc(N(C)C)n1 | 1012285 | [C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring2][Ring1][Ring2] | Cc1cc7nc6n1.N15CCOCC1.C37=O.C4C5.N6(C)C.N34 |
Cn1c(CNC(=O)c2ccccc2)cc(=O)n(C)c1=O | 1599482 | [C][N][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][C][=O] | Cn1c6cc(=O)n(C)c1=O.c15ccccc1.C35=O.C46.N34 |
Cc1ccn(-c2ccc(C(=O)Nc3nc[nH]n3)cc2)n1 | 477308 | [C][C][C][=C][N][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][N][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][=C][N][=Ring2][Ring1][Ring1] | c17ccc6cc1.Cc1ccn7n1.c15nc[nH]n1.C46=O.N45 |
CCOCCOc1c(C)cc(S(N)(=O)=O)c(C)c1C | 462357 | [C][C][O][C][C][O][C][=C][Branch1][C][C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][Branch1][C][C][=C][Ring1][N][C] | c15c(C)cc(S(N)(=O)=O)c(C)c1C.C3C4.CC2.O23.O45 |
CCc1nsc(N2CCN(Cc3ccc(NC(C)=O)cc3)CC2)n1 | 1446457 | [C][C][C][=N][S][C][Branch2][Ring1][=N][N][C][C][N][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][C][Ring1][P][=N][Ring2][Ring1][=Branch1] | N16CCN5CC1.c19ccc7cc1.c18nsc6n1.C4(C)=O.CC8.C59.N47 |
CCOC(C)C(=O)NC1CCN(C(=O)c2ccco2)CC1 | 1892006 | [C][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N] | C17CCN4CC1.C6(C)C3=O.c18ccco1.C48=O.CC5.O56.N37 |
O=C(NCc1ccc(Cl)cc1)C1CCN(c2cn[nH]c(=O)c2)CC1 | 876821 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][N][Branch1][N][C][C][=N][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][C][Ring1][=N] | c17ccc(Cl)cc1.C16CCN5CC1.c15cn[nH]c(=O)c1.O=C36.N34.C47 |
CC(=O)c1ccc(NC(=O)CCCc2cccs2)cc1 | 1611951 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][P] | c15ccc4cc1.C3(=O)CCC6.c16cccs1.CC5=O.N34 |
CCn1cc(Br)cc1C(=O)N1C(C)COCC1C | 1872631 | [C][C][N][C][=C][Branch1][C][Br][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][O][C][C][Ring1][#Branch1][C] | N12C(C)COCC1C.n14cc(Br)cc13.C23=O.CC4 |
Cc1nc(-c2cccc(NC(=O)c3c(C)nn4cccnc34)c2)n[nH]1 | 1578764 | [C][C][=N][C][Branch2][Ring2][C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][C][=C][C][=N][C][=Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][=N][NH1][Ring2][Ring1][Branch2] | c17c(C)nn2cccnc12.c18cccc6c1.Cc1nc8n[nH]1.C57=O.N56 |
Cc1ccc(CNC(=O)C(Cc2ccccc2)NC(N)=O)s1 | 1149988 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][N][=O][S][Ring2][Ring1][Branch1] | Cc1ccc7s1.C3(=O)C6C8.c18ccccc1.C4(N)=O.C57.N35.N46 |
CCOc1ncccc1CNc1cnn(C)c(=O)c1Br | 995836 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][Br] | c15cnn(C)c(=O)c1Br.c13ncccc16.CC2.O23.C46.N45 |
Cc1ccc(-c2ccc3nnc(SCC(N)=O)n3n2)cc1 | 90282 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=C][C][=N][N][=C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][N][Ring1][#Branch2][N][=Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c16ccc2nnc5n2n1.Cc1ccc6cc1.C4C(N)=O.S45 |
CC(C)(C)NC(=O)CCc1ncc(C(F)(F)F)cc1Cl | 44870 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl] | c14ncc5cc1Cl.C2(=O)CC4.CC3(C)C.C5(F)(F)F.N23 |
CN(C(=O)CCNC(=O)c1cccs1)c1ccc(F)c(F)c1 | 1844485 | [C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c15ccc(F)c(F)c1.C2(=O)CC4.c16cccs1.CN25.C36=O.N34 |
COc1ccc(NC(=O)CC(C#N)CC(C)C)cc1 | 1123776 | [C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][Branch1][Ring1][C][#N][C][C][Branch1][C][C][C][C][=C][Ring1][P] | C2(=O)CC(C#N)CC(C)C.c13ccc4cc1.CO3.N24 |
CCN(CC)C(=O)c1cc2c(C)snc2s1 | 1168144 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][S][N][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c16cc2c(C)snc2s1.N345.C36=O.CC4.C5C |
COc1ccccc1-c1noc(CCC(=O)NC2CCCC2)n1 | 54735 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=N][Ring1][#C] | c14ccccc17.c17noc6n1.C6CC3=O.C15CCCC1.CO4.N35 |
CSc1nc(C2CC2)cc(C(=O)N(C)Cc2cnn(C)c2)c1C#N | 372359 | [C][S][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][Ring2][Ring1][Ring2][C][#N] | c17nc8cc5c1C#N.c16cnn(C)c1.C18CC1.C35=O.N34C.CS7.C46 |
O=C(NCCNC(=O)c1nc(C2CC2)no1)c1ccc(F)cc1 | 274481 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][N][C][=Branch1][C][=O][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c18ccc(F)cc1.c17nc9no1.O=C38.C5C6.C47=O.C19CC1.N35.N46 |
O=C(Cc1nc2ncccn2n1)N1CCCC(n2cncn2)C1 | 1016057 | [O][=C][Branch1][#C][C][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][N][C][C][C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][O] | c14nc2ncccn2n1.N13CCCC5C1.n15cncn1.O=C3C4 |
Cc1ccc(C#N)c(=O)n1CC(=O)N(C)CCC#N | 561201 | [C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N] | Cc1ccc(C#N)c(=O)n14.C4C2=O.C3CC#N.N23C |
O=C(NCCCOc1ccccc1)N1CCCCC1c1cn[nH]c1 | 1540812 | [O][=C][Branch1][=C][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][C][=N][NH1][C][=Ring1][Branch1] | N13CCCCC17.c15ccccc1.c17cn[nH]c1.C6CC4.O=C23.N26.O45 |
CCC(=O)c1cc2c(cc1Br)CCN2C(C)=O | 457157 | [C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Br][C][C][N][Ring1][Branch2][C][Branch1][C][C][=O] | c14cc2c(cc1Br)CCN23.CCC4=O.C3(C)=O |
CC(C)(CO)N(CCO)S(=O)(=O)c1cccs1 | 555611 | [C][C][Branch1][C][C][Branch1][Ring1][C][O][N][Branch1][Ring2][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | S4(=O)(=O)c1cccs1.CC2(C)CO.N234.C3CO |
CC(=O)Nc1cccc(OCC#CCNC(=O)c2ccc(=O)oc2)c1 | 1399701 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=Branch1][O][C][C][#C][C][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][#Branch1][=C][Ring2][Ring1][Branch1] | c18cccc6c1.c19ccc(=O)oc1.C5C#CC7.CC3=O.C49=O.N38.O56.N47 |
CC(C)(C)c1ccc(C(=O)NCCC(=O)NCc2ccncc2)cc1 | 294067 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c18ccc7cc1.c19ccncc1.C5CC4=O.CC8(C)C.C37=O.N35.N46.C69 |
CCC1c2ccsc2CCN1C(=O)CCC(=O)N(CC)CC | 1295607 | [C][C][C][C][C][=C][S][C][=Ring1][Branch1][C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C] | CCC1c2ccsc2CCN13.C3(=O)CCC4=O.N456.C5C.C6C |
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