SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCn1c(C)cc(C(=O)NCc2ncc(C)c(OC)c2C)c1C | 722875 | [C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=N][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2][C] | c18ncc(C)c4c1C.n17c(C)cc6c1C.C36=O.CC7.N35.C58.O4C |
O=C1c2cnc(N3CCCCCC3)nc2CN1CCN1CCOCC1 | 616722 | [O][=C][C][=C][N][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][N][=C][Ring1][=N][C][N][Ring1][S][C][C][N][C][C][O][C][C][Ring1][=Branch1] | O=C1c2cnc5nc2CN16.N15CCCCCC1.N14CCOCC1.C6C4 |
COc1ccc(S(=O)(=O)N(C)Cc2ccoc2C)cc1C | 1575919 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][O][C][=Ring1][Branch1][C][C][=C][Ring2][Ring1][C][C] | c13ccc(S5(=O)=O)cc1C.c16ccoc1C.N45C.CO3.C46 |
CC(C)CC(=O)N1Cc2ccccc2CC1C(=O)NCC1CCCO1 | 886575 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1] | N13Cc2ccccc2CC16.CC(C)CC3=O.C17CCCO1.C46=O.N45.C57 |
N#CCn1c(-c2cccc(Br)c2)noc1=O | 1848150 | [N][#C][C][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=N][O][C][Ring1][N][=O] | n13c4noc1=O.c14cccc(Br)c1.N#CC3 |
CCOC(CC)C(=O)NCc1nc(-c2ccncc2)no1 | 1578554 | [C][C][O][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | C5(CC)C3=O.c17nc8no1.c18ccncc1.CC4.O45.N36.C67 |
Cn1ccnc1SCC(=O)Nc1ccc(Br)cc1 | 1701 | [C][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c14ccc(Br)cc1.Cn1ccnc15.C3C2=O.S35.N24 |
CC(C)n1ncc2cc(C(=O)NC3CCCCCC3)cnc21 | 389424 | [C][C][Branch1][C][C][N][N][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][=C][N][=C][Ring1][S][Ring2][Ring1][Ring1] | n17ncc2cc6cnc21.C15CCCCCC1.CC7C.C46=O.N45 |
COc1cc(C#N)ccc1OCC(=O)Nc1ccc(F)cc1Cl | 119250 | [C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl] | c14cc(C#N)ccc15.c16ccc(F)cc1Cl.C3C2=O.CO4.O35.N26 |
CCOc1ccccc1OCCCC(=O)N1CC(C)OC(C)C1 | 1838994 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2] | N12CC(C)OC(C)C1.c15ccccc16.C4CCC2=O.CC3.O35.O46 |
CCc1nnsc1C(=O)NC(C)c1cnn(-c2ccccc2)c1C | 1688389 | [C][C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C] | c17cnn8c1C.c16nnsc15.c18ccccc1.C35=O.C47C.CC6.N34 |
CC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)CCC(F)(F)F)c1 | 1575985 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][C] | c15ccc(C)c(S4(=O)=O)c1.C3CC(F)(F)F.CC2=O.N34C.N25 |
CC(CC#N)N(C)C(=O)Nc1ccc(OCC(F)(F)F)c(C#N)c1 | 1290419 | [C][C][Branch1][Ring2][C][C][#N][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][Ring1][C][#N][=C][Ring1][=C] | c17ccc5c(C#N)c1.CC6CC#N.C4C(F)(F)F.N26C.C23=O.N37.O45 |
Nc1ccccc1S(=O)(=O)N(CCO)C1CC1 | 469950 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][C][Ring1][Ring1] | Nc1ccccc1S3(=O)=O.N234.C2CO.C14CC1 |
CCC1c2ccsc2CCN1C(=O)Cn1nnc2ccccc21 | 375721 | [C][C][C][C][C][=C][S][C][=Ring1][Branch1][C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | CCC1c2ccsc2CCN13.n14nnc2ccccc21.C3(=O)C4 |
CC1CC(C)CN(S(=O)(=O)NCc2cc3ccccc3[nH]2)C1 | 813666 | [C][C][C][C][Branch1][C][C][C][N][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring2][Ring1][Branch1] | CC1CC(C)CN(S(=O)(=O)N4)C1.c15cc2ccccc2[nH]1.C45 |
CC(CO)NC(=O)c1ccc(-c2cc(Cl)cc(Cl)c2)o1 | 1663934 | [C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O][Ring1][=N] | c16cc(Cl)cc(Cl)c1.c15ccc6o1.CC4CO.C35=O.N34 |
CCOc1ccccc1OCC(=O)Nc1ccccc1C(C)=O | 158851 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=O] | c15ccccc16.c17ccccc18.C4C2=O.C8(C)=O.CC3.O35.O46.N27 |
O=C(Cn1cccc(C(F)(F)F)c1=O)NCc1cccs1 | 373674 | [O][=C][Branch2][Ring1][Branch1][C][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][=O][N][C][C][=C][C][=C][S][Ring1][Branch1] | n14cccc6c1=O.c15cccs1.O=C2C4.C6(F)(F)F.N23.C35 |
CC(Cc1ccco1)NC(=O)CN1C(=O)COc2ccccc21 | 449661 | [C][C][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | C3(=O)CN1C(=O)COc2ccccc21.c15ccco1.CC4C5.N34 |
CC(NC(=O)N1CCCC1c1ccc(F)cc1)c1ccncc1 | 581552 | [C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | c16ccc(F)cc1.N13CCCC16.c15ccncc1.CC45.C23=O.N24 |
COCCn1nc(C(=O)NC2CC3CCC2(C)C3(C)C)ccc1=O | 732082 | [C][O][C][C][N][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][Ring1][=Branch1][Branch1][C][C][C][C][=C][C][Ring2][Ring1][Ring1][=O] | C16CC2CCC1(C)C2(C)C.n18nc7ccc1=O.C5C8.C47=O.CO5.N46 |
CCOc1ccccc1NC(=O)N(C)CCOC | 1659660 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C] | c16ccccc18.C23=O.N37C.C7C5.CC4.O46.N28.O5C |
Cc1ccc(C2CN(C(=O)c3ccco3)CCO2)cc1 | 550779 | [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 |
O=C(Nc1cnc(C2CC2)nc1)N1CCN(Cc2ccccn2)CC1 | 1563697 | [O][=C][Branch1][P][N][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring1][=Branch2][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N] | c16cnc8nc1.N14CCN5CC1.c17ccccn1.O=C34.C18CC1.N36.C57 |
CC(C)N1C(=O)CCC1C(=O)NCCC1=CCCCC1 | 95395 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1] | C3CC1=CCCCC1.N15C(=O)CCC14.CC5C.C24=O.N23 |
CN1CC(c2ccccc2)C2(CCN(C(=O)N3CCOCC3)C2)C1=O | 1493447 | [C][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=N][C][Ring2][Ring1][#Branch1][=O] | CN1CC6C2(CCN4C2)C1=O.c16ccccc1.N15CCOCC1.C45=O |
CC(C)(C)C(=O)NCCNC(=O)c1ccn2ccsc12 | 1171192 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][=C][N][C][=C][S][C][=Ring1][Branch2][Ring1][Branch1] | c17ccn2ccsc12.CC(C)(C)C3=O.C5C6.C47=O.N35.N46 |
CCc1ccccc1NC(=O)COc1ccc(N)cc1F | 1129212 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][F] | c14ccc(N)cc1F.c16ccccc15.C2(=O)C3.CC6.N25.O34 |
CN1CCN(C(=O)CCC(=O)c2ccc3c(c2)CCC3)CC1 | 712517 | [C][N][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1] | c15ccc2c(c1)CCC2.CN1CCN4CC1.C4(=O)CCC5=O |
Cc1cc(C)c2c(c1)cc(C)c1nn(CC(=O)N(C)C)c(=O)n12 | 223909 | [C][C][=C][C][Branch1][C][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=C][Branch1][C][C][C][=N][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring1][N][Ring2][Ring1][C] | Cc1cc(C)c2c(c1)cc(C)c1nn4c(=O)n12.C4C3=O.N3(C)C |
O=C(Cn1ccc2ccccc21)NCCc1cccs1 | 505057 | [O][=C][Branch1][#C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][C][=C][C][=C][S][Ring1][Branch1] | n15ccc2ccccc21.c16cccs1.O=C3C5.C4C6.N34 |
CC(=O)c1cccc(OC(=O)C2CCN(C(=O)c3ccoc3)CC2)c1 | 596132 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][O][O][C][=Branch1][C][=O][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][=Branch1] | c18cccc6c1.C17CCN5CC1.c19ccoc1.CC8=O.C47=O.C59=O.O46 |
Cc1cc(S(=O)(=O)Nc2ccc(C(=O)N(C)C)cc2)ccc1F | 475048 | [C][C][=C][C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][=C][C][=C][Ring2][Ring1][Branch1][F] | Cc1cc(S4(=O)=O)ccc1F.c15ccc6cc1.C36=O.N3(C)C.N45 |
CC(NC(=O)C(C)n1c(=O)oc2ccccc21)c1ccc(F)cc1 | 377996 | [C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | n15c(=O)oc2ccccc21.c16ccc(F)cc1.C3(=O)C5C.CC46.N34 |
COc1ccc(CNC(=O)Cc2ccc(Cl)cc2F)cc1 | 1867377 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][Ring1] | c17ccc(Cl)cc1F.c14ccc6cc1.C3(=O)C7.CO4.C56.N35 |
O=C1CN(C(=O)Nc2ccc(Br)cc2)CCN1 | 652801 | [O][=C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][N][Ring1][S] | O=C1CN3CCN1.c15ccc(Br)cc1.C34=O.N45 |
CCCOc1cccn(Cc2ccc(C#N)cc2)c1=O | 793443 | [C][C][C][O][C][=C][C][=C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][Ring1][#C][=O] | c14cccn5c1=O.c16ccc(C#N)cc1.CCC3.O34.C56 |
O=C(NCCc1ccncc1)Nc1cc(-c2ccccc2)on1 | 1359747 | [O][=C][Branch1][N][N][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O] | c17ccncc1.c16cc8on1.c18ccccc1.O=C34.C5C7.N35.N46 |
O=S(=O)(NCC(O)C1CC1)c1ccc(Cl)cc1F | 971939 | [O][=S][=Branch1][C][=O][Branch1][N][N][C][C][Branch1][C][O][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F] | O=S3(=O)c1ccc(Cl)cc1F.C2C4O.C14CC1.N23 |
CCNC(=O)C(C)NC(=O)c1ccc(S(N)(=O)=O)o1 | 665796 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][O][Ring1][=Branch2] | c16ccc(S(N)(=O)=O)o1.C2(=O)C5C.C36=O.CC4.N24.N35 |
O=C(NCc1ccc(Cl)cc1)c1cnc2sccn2c1=O | 85413 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][N][=C][S][C][=C][N][Ring1][Branch1][C][Ring1][=Branch2][=O] | c15cnc2sccn2c1=O.c16ccc(Cl)cc1.O=C35.N34.C46 |
O=C(c1cnccn1)N1CCC2(CC1)CC(c1cccs1)=CO2 | 303679 | [O][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][O][Ring1][N] | N13CCC2(CC1)CC(c1cccs1)=CO2.c14cnccn1.O=C34 |
O=C(CCn1cncn1)N1CCC(OCc2ccccc2)CC1 | 564251 | [O][=C][Branch1][#Branch2][C][C][N][C][=N][C][=N][Ring1][Branch1][N][C][C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] | N13CCC5CC1.c17ccccc1.O=C3CC6.n16cncn1.O45.C47 |
CCCC(=O)Nc1ccc(C(=O)NC(C)(C)CC)cc1 | 762343 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][C][=C][Ring1][=C] | c15ccc6cc1.CCCC2=O.C4(C)(C)CC.C36=O.N25.N34 |
CCOC(=O)CC(C)CNC(=O)c1cc(C)nn1C | 1372952 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C] | C2(=O)CC(C)C5.c16cc(C)nn1C.C36=O.CC4.O24.N35 |
Nc1ccc2nc(CC(=O)Nc3cccc(F)c3)oc2c1 | 1142169 | [N][C][=C][C][=C][N][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][C][Ring1][S][=C][Ring2][Ring1][Ring2] | Nc1ccc2nc6oc2c1.c15cccc(F)c1.C6C4=O.N45 |
O=C(NCC(O)c1ccc2c(c1)CCO2)NC1CCCCC1 | 1400421 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][=Branch1] | c17ccc2c(c1)CCO2.C16CCCCC1.C5C7O.O=C34.N35.N46 |
CCC(C)C(=O)NCC(=O)Nc1ccc(F)cc1F | 667531 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c15ccc(F)cc1F.CCC(C)C2=O.C4C3=O.N24.N35 |
CNC(=O)C(C)CN(C)Cc1cc(F)cc(C(F)(F)F)c1 | 1448440 | [C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][N][Branch1][C][C][C][C][=C][C][Branch1][C][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O] | c15cc6cc(F)c1.C2(=O)C(C)C3.C6(F)(F)F.N34C.CN2.C45 |
Cc1c(C(=O)Nc2ccccc2)cnc2ccnn12 | 510660 | [C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=N][N][Ring2][Ring1][C][Ring1][Branch1] | Cc1c5cnc2ccnn12.c14ccccc1.C35=O.N34 |
CCNC(=O)c1ccc(OC(C)C(=O)Nc2ccc(C)cc2F)cc1 | 1206441 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][Ring2] | c18ccc(C)cc1F.c19ccc6cc1.C5(C)C4=O.C39=O.CC7.N37.O56.N48 |
CCCC1COC(Cn2cncn2)(c2ccc(C)cc2)O1 | 2093 | [C][C][C][C][C][O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][Ring2][Ring1][C] | C14COC56O1.c16ccc(C)cc1.n13cncn1.CCC4.C35 |
COC(=O)CCN(Cc1ccccc1)C(=O)c1cccs1 | 759635 | [C][O][C][=Branch1][C][=O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c17ccccc1.C2(=O)CC4.c16cccs1.N345.C36=O.CO2.C57 |
O=C(Nc1nc(-c2ccccn2)cs1)c1ccc2c(c1)OCCO2 | 85633 | [O][=C][Branch2][Ring1][Ring1][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][S][Ring1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c15ccc2c(c1)OCCO2.c14nc6cs1.c16ccccn1.O=C35.N34 |
CCc1sc(C(=O)NCC(F)(F)F)cc1C | 1213085 | [C][C][C][S][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][=C][C][=Ring1][=N][C] | c15sc4cc1C.C3C(F)(F)F.C24=O.CC5.N23 |
CCCCn1nnnc1NC(=O)NCc1c(C)cc(C)nc1OC | 365503 | [C][C][C][C][N][N][=N][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][C][=C][Branch1][C][C][N][=C][Ring1][Branch2][O][C] | c18c(C)cc(C)nc14.n17nnnc16.CCCC7.C23=O.N26.N35.C58.O4C |
CCc1cc(NC(=O)c2cc(C)n(C(C)C)c2C)[nH]n1 | 1117962 | [C][C][C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][NH1][N][=Ring2][Ring1][C] | c15cc(C)n6c1C.c17cc4[nH]n1.C35=O.C6(C)C.CC7.N34 |
CN(CCOc1ccc(Cl)cc1)C(=O)Cn1ccccc1=O | 595063 | [C][N][Branch1][#C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O] | c14ccc(Cl)cc1.n16ccccc1=O.C2(=O)C6.CN25.C5C3.O34 |
COc1ncccc1CNC(=O)NCCC1CCCCC1 | 624070 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][=Branch1] | c14ncccc18.C17CCCCC1.C23=O.C6C7.CO4.C58.N25.N36 |
Cc1ccc(N2CCCC(N(C)CCOCC(F)(F)F)C2)nn1 | 952662 | [C][C][=C][C][=C][Branch2][Ring1][O][N][C][C][C][C][Branch1][P][N][Branch1][C][C][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][S][N][=N][Ring2][Ring1][=Branch1] | Cc1ccc6nn1.N16CCCC7C1.C4C(F)(F)F.N57C.C5C3.O34 |
COc1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1 | 1033011 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring1][S] | c14ccc(S(N)(=O)=O)cc1.c13ccc4cc1.CO3 |
COc1ccc(C)cc1CC(=O)NC1CCCc2[nH]c(=O)ccc21 | 1824744 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][C][NH1][C][=Branch1][C][=O][C][=C][C][=Ring1][#Branch1][Ring1][O] | N3C1CCCc2[nH]c(=O)ccc21.c14ccc(C)cc15.C5C3=O.CO4 |
COc1ccc(-c2ccc(CNS(C)(=O)=O)cc2)cc1 | 1021882 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][N][C][=C][Ring2][Ring1][C] | c13ccc7cc1.c17ccc6cc1.S5(C)(=O)=O.CO3.C46.N45 |
CCc1noc(CC)c1CC(=O)NC(CC)c1cccc(Cl)c1 | 1294965 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c14noc5c16.c17cccc(Cl)c1.C6C2=O.C37CC.CC4.C5C.N23 |
CCC(=O)Nc1ccc(O)c(C(=O)N2CCCCC2CCO)c1 | 1381999 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][O][=C][Ring2][Ring1][C] | c15ccc(O)c6c1.N14CCCCC17.CCC3=O.C46=O.C7CO.N35 |
O=C(NCCCNC(=O)c1cnccn1)c1cccnc1 | 103728 | [O][=C][Branch2][Ring1][C][N][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | c16cnccn1.c17cccnc1.C4CC5.O=C27.C36=O.N24.N35 |
O=C(CCn1cccn1)N1CCC(c2c[nH]c3ncccc23)CC1 | 1759168 | [O][=C][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C][C][Branch1][=C][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C] | c16c[nH]c2ncccc12.N14CCC6CC1.O=C4CC5.n15cccn1 |
CCc1cccc(C)c1NC(=O)N1CCCCC1CN1CCOCC1 | 999149 | [C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][N][C][C][O][C][C][Ring1][=Branch1] | c17cccc(C)c15.N13CCCCC16.N14CCOCC1.C23=O.CC7.N25.C46 |
O=C(Cn1ccnc1)Nc1ccc2c(c1)OC(F)(F)O2 | 209305 | [O][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][O][Ring1][Branch2] | c14ccc2c(c1)OC(F)(F)O2.n15ccnc1.O=C3C5.N34 |
CC(C)(C(=O)NCC(=O)NCCO)c1cccc(C(F)(F)F)c1 | 1273323 | [C][C][Branch1][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | c16cccc7c1.CC6(C)C2=O.C4C3=O.C7(F)(F)F.C5CO.N24.N35 |
CCn1cc(CN2CCC(CN3CCOCC3)C2)cn1 | 1446922 | [C][C][N][C][=C][Branch2][Ring1][Ring2][C][N][C][C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N][C][=N][Ring2][Ring1][C] | n16cc8cn1.N14CCC7C1.N15CCOCC1.CC6.C48.C57 |
COc1ccccc1C(N)C(=O)NCCC(C)C | 1261351 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C] | c13ccccc15.C5(N)C2=O.C4CC(C)C.CO3.N24 |
CCCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1 | 401001 | [C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][=N] | c15ccc(Cl)c(S4(=O)=O)c1.CCCC3.C25=O.N4(C)C.N23 |
Cc1cc(C(=O)N(C)Cc2cccs2)c(C)n1-c1nccs1 | 1934130 | [C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1][=C][Branch1][C][C][N][Ring1][S][C][=N][C][=C][S][Ring1][Branch1] | Cc1cc5c(C)n17.c16cccs1.c17nccs1.C35=O.N34C.C46 |
CNC(=O)CCN(C)C(=O)c1cc(Br)ccc1OC | 413083 | [C][N][C][=Branch1][C][=O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C] | c16cc(Br)ccc14.C2(=O)CC5.N35C.C36=O.CN2.O4C |
O=S(=O)(Nc1ccc2[nH]ncc2c1)c1ccc2c(c1)CCO2 | 1040789 | [O][=S][=Branch1][C][=O][Branch1][#C][N][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1] | O=S3(=O)c1ccc2c(c1)CCO2.c14ccc2[nH]ncc2c1.N34 |
CC(=O)Nc1cc(C(=O)NCCc2ccc(Cl)cc2)ccc1C | 1621300 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][C][C] | c16cc7ccc1C.c18ccc(Cl)cc1.CC3=O.C47=O.C5C8.N36.N45 |
Cc1ccc(CNC(=O)COc2nnc3ccccn23)cc1 | 278203 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][O][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c16nnc2ccccn12.Cc1ccc8cc1.C4(=O)C5.C78.N47.O56 |
CN(C)C(=O)c1ccc(CNC(=O)Nc2ccc(C#N)cc2)cc1 | 605103 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | c17ccc(C#N)cc1.c18ccc9cc1.CN3C.C38=O.C45=O.C69.N46.N57 |
Cc1noc(C)c1CCC(=O)OCC1COc2ccccc2O1 | 590800 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C15COc2ccccc2O1.Cc1noc(C)c16.C6CC3=O.O34.C45 |
Nc1cncc(S(=O)(=O)NCCN2CCOCC2)c1 | 845423 | [N][C][=C][N][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C] | Nc1cncc(S5(=O)=O)c1.N14CCOCC1.C3C4.N35 |
CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)NCCO)cc1 | 1533524 | [C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][O][C][=C][Ring1][N] | S4(=O)(=O)c1ccc6cc1.C15CCCCC1.CN45.C26=O.C3CO.N23 |
N#Cc1cccc(C(=O)N2CCCC2c2nc3ccccc3s2)c1 | 243456 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][Ring2][Ring1][=Branch1] | c16nc2ccccc2s1.N#Cc1cccc5c1.N14CCCC16.C45=O |
COc1cc(NCCS(=O)(=O)N2CCCC2)ncn1 | 886360 | [C][O][C][=C][C][Branch2][Ring1][C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=N][C][=N][Ring1][P] | c13cc6ncn1.C4CS5(=O)=O.N15CCCC1.CO3.N46 |
Cc1ccc(C(=O)OC(C(N)=O)c2ccccc2)s1 | 262001 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][C] | Cc1ccc5s1.c16ccccc1.C46C(N)=O.C35=O.O34 |
CCNC(=O)c1ccc(CNC(=O)c2cc(C)n(C(C)C)c2C)cc1 | 627234 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][C][=C][Ring2][Ring1][Ring2] | c18cc(C)n9c1C.c17ccc%10cc1.C37=O.C48=O.C9(C)C.CC5.N35.C6%10.N46 |
COc1ccccc1CNC(=O)Nc1ccc2c(c1)OCO2 | 139158 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c17ccc2c(c1)OCO2.c15ccccc18.C34=O.CO5.C68.N36.N47 |
Cc1ccc(S(=O)(=O)n2c(C)cc(C)nc2=O)cc1 | 353659 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][C][Ring1][Branch2][=O][C][=C][Ring2][Ring1][C] | Cc1ccc(S(=O)(=O)n2c(C)cc(C)nc2=O)cc1 |
Cc1ccc(-c2ccc(C(=O)NC(C(N)=O)C(C)C)s2)o1 | 1542676 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][C][S][Ring1][#C][O][Ring2][Ring1][Ring2] | C4(C(N)=O)C(C)C.Cc1ccc6o1.c16ccc5s1.C35=O.N34 |
CCC(C)C(=O)CSc1nnc(-c2cccs2)n1C | 1342347 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][#Branch2][C] | CCC(C)C(=O)C3.c14nnc5n1C.c15cccs1.S34 |
CCC(C#N)NC(=O)c1ccn(-c2ccccc2)n1 | 948400 | [C][C][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O] | c15ccn6n1.c16ccccc1.CCC4C#N.C35=O.N34 |
O=C(Nc1c(F)cccc1F)C1(c2ccccc2)CCOCC1 | 972376 | [O][=C][Branch1][=C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][Ring1][N] | c14c(F)cccc1F.C156CCOCC1.c16ccccc1.O=C35.N34 |
CC(C)Oc1ccc2c(C(=O)Nc3ccon3)cc(=O)oc2c1 | 1646821 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][=C][O][N][=Ring1][Branch1][=C][C][=Branch1][C][=O][O][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | c16ccc2c8cc(=O)oc2c1.c17ccon1.CC5C.C48=O.O56.N47 |
CCN(CC)C(=O)c1ccc(NC(=O)c2nc[nH]n2)cc1 | 122431 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][N][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][=C] | c19ccc7cc1.c18nc[nH]n1.N356.C39=O.C48=O.CC5.C6C.N47 |
CCCOC(=O)Cn1nc(CO)cc1-c1ccc(C)cc1 | 1127407 | [C][C][C][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][Ring1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | n14nc5cc16.c16ccc(C)cc1.C2(=O)C4.CCC3.O23.C5O |
CCC(C)(O)CNC(=O)Nc1ccc(F)c(C(N)=O)c1 | 899540 | [C][C][C][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][#Branch2] | c15ccc(F)c6c1.CCC(C)(O)C4.C23=O.C6(N)=O.N24.N35 |
CC(=O)NCc1ccc(C(=O)N(C2CCC(C)CC2)C2CC2)cc1 | 608486 | [C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring1] | c19ccc8cc1.C16CCC(C)CC1.CC3=O.C48=O.N467.C17CC1.N35.C59 |
Cn1ccnc(NC(=O)CCCOc2cccnc2)c1=O | 1285596 | [C][N][C][=C][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O] | Cn1ccnc6c1=O.C3(=O)CCC4.c15cccnc1.N36.O45 |
Cc1cc(C(=O)NCc2ccc(N3CCCCC3=O)cc2)n(C)n1 | 1541260 | [C][C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][N][Branch1][C][C][N][=Ring2][Ring1][#Branch1] | Cc1cc6n(C)n1.c17ccc8cc1.N18CCCCC1=O.C46=O.N45.C57 |
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