SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(C)Oc1ccc(C2CC(=O)Nc3cc4c(cc32)OCCO4)cc1 | 91991 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][O][O][C][C][O][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1] | c16ccc(C2CC(=O)Nc3cc4c(cc32)OCCO4)cc1.CC5C.O56 |
Cc1cc(N(C)C)cc(C)c1NC(=O)N1CCOCC1C1CC1 | 1362220 | [C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | Cc1cc4cc(C)c15.N13CCOCC16.N4(C)C.C23=O.C16CC1.N25 |
O=C(Cc1ccc[nH]1)N=c1[nH]nc(-c2ccccc2Cl)[nH]1 | 1376869 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][NH1][Ring1][Branch1][N][=C][NH1][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][NH1][Ring1][N] | O=C(C3)N=c1[nH]nc4[nH]1.c14ccccc1Cl.c13ccc[nH]1 |
CN(CC(N)=O)C(=O)c1ccc(C#CCCO)cc1 | 491648 | [C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][#C][C][C][O][C][=C][Ring1][O] | c14ccc(C#CCCO)cc1.C3C(N)=O.CN23.C24=O |
O=C(NCc1ccoc1)Nc1ccc(Oc2ccncc2)cc1 | 1665282 | [O][=C][Branch1][#Branch2][N][C][C][C][=C][O][C][=Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][=N] | c18ccc5cc1.c16ccncc1.c19ccoc1.O=C34.N37.C79.N48.O56 |
COc1ccc(Cl)cc1C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 | 1605303 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c15ccc2[nH]c(=O)[nH]c2c1.c14ccc(Cl)cc16.C36=O.CO4.N35 |
CC(=O)c1c[nH]c(C(=O)N2CCN(c3cnccn3)CC2)c1 | 210809 | [C][C][=Branch1][C][=O][C][=C][NH1][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][=C][Ring2][Ring1][Ring1] | N14CCN5CC1.c17c[nH]c6c1.c15cnccn1.CC7=O.C46=O |
NC(=O)c1cc(NCC2CCCO2)nc2ccccc12 | 600691 | [N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1] | c15cc4nc2ccccc12.C16CCCO1.NC5=O.N34.C36 |
CCCC(=O)Cc1ccc(S(=O)(=O)CC)cc1 | 850161 | [C][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][Ring1][O] | c12ccc(S(=O)(=O)CC)cc1.CCCC(=O)C2 |
COc1ccc(C(C#N)N2CCN(C(=O)CCOC(C)C)CC2)cc1 | 1876524 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][Branch1][Ring1][C][#N][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][O][C][Branch1][C][C][C][C][C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1] | c16ccc8cc1.N17CCN3CC1.C3(=O)CC4.C78C#N.C5(C)C.CO6.O45 |
CC(C)n1ccc2c(NC(=O)c3ccco3)cccc21 | 1470468 | [C][C][Branch1][C][C][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][Ring1][=C][Ring1][P] | n17ccc2c5cccc21.c16ccco1.CC7C.C46=O.N45 |
O=C(CNC(=O)C1CC1)Nc1ccc(F)c(F)c1 | 204863 | [O][=C][Branch1][N][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c15ccc(F)c(F)c1.O=C2C4.C36=O.C16CC1.N34.N25 |
O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc[nH]c1=O | 1617344 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O] | c16ccc5cc1.c17ccc[nH]c1=O.c18ccccc1.O=C37.N36.O45.C48 |
COc1ccccc1CNC(=O)NCCc1cccc(C)c1 | 1002823 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | c14ccccc17.c18cccc(C)c1.C23=O.C6C8.CO4.C57.N25.N36 |
Cc1noc(C)c1S(=O)(=O)NCCN1CCOCC1 | 398871 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1] | Cc1noc(C)c1S4(=O)=O.N13CCOCC1.C2C3.N24 |
Cc1ccc(NC(=O)COC(=O)C2CCC2)cc1Cl | 71689 | [C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][=C][Ring1][P][Cl] | Cc1ccc6cc1Cl.C4(=O)C5.C17CCC1.C37=O.N46.O35 |
CC(C)N(CCC#N)C(=O)CS(=O)(=O)c1ccc(Cl)cc1 | 822068 | [C][C][Branch1][C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | C2(=O)CS(=O)(=O)c1ccc(Cl)cc1.C4CC#N.CC3C.N234 |
O=C(Cc1cc(=O)[nH]c(=O)[nH]1)NCCCc1ccccc1 | 1591314 | [O][=C][Branch1][S][C][C][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][NH1][Ring1][Branch2][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cc(=O)[nH]c(=O)[nH]1.c15ccccc1.O=C2C4.C3CC5.N23 |
CCOC(=O)Cc1ccccc1NC(=O)Cc1c[nH]c2ccccc12 | 968948 | [C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c18c[nH]c2ccccc12.c17ccccc16.C3(=O)C7.C4(=O)C8.CC5.O35.N46 |
CC(=O)Nc1ccc(F)c(C(=O)N(Cc2ccccc2)C(C)C)c1 | 738386 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring2] | c17ccc(F)c8c1.c19ccccc1.CC3=O.C48=O.N456.C6(C)C.N37.C59 |
CNC(=O)c1cccc(OCc2cccc(C)c2)c1 | 1633605 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][Ring1][#C] | c16cccc5c1.c17cccc(C)c1.C36=O.CN3.O45.C47 |
CC(C)Cc1cc(CNC(=O)C2CCCN(C(=O)N(C)C)C2)no1 | 1453593 | [C][C][Branch1][C][C][C][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][O][=N][O][Ring2][Ring1][Ring2] | C17CCCN4C1.c18cc9no1.CC(C)C8.C37=O.C45=O.N5(C)C.C69.N36 |
CCc1n[nH]c(SCC(=O)Nc2nc(-c3ccco3)cs2)n1 | 741243 | [C][C][C][=N][NH1][C][Branch2][Ring1][Branch2][S][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][S][Ring1][#Branch2][=N][Ring2][Ring1][Ring2] | c17n[nH]c8n1.c16nc9cs1.c19ccco1.C5C4=O.CC7.S58.N46 |
CCC(C)NC(=O)CCn1nc(-c2ccc(Cl)cc2)ccc1=O | 15070 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][Ring1][=N][=O] | n15nc6ccc1=O.c16ccc(Cl)cc1.C3(=O)CC5.CCC4C.N34 |
CN(C)C(=O)Cn1cc(NC(=O)c2cnc3ccccc3n2)cn1 | 1858866 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=N][Ring2][Ring1][C] | c17cnc2ccccc2n1.n18cc6cn1.C4(=O)C8.CN4C.C57=O.N56 |
CC(C)NC(=O)CNC(=O)c1ccc(Cl)cc1 | 1617322 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16ccc(Cl)cc1.C2(=O)C5.CC4C.C36=O.N24.N35 |
CN(C)C(=O)c1cc(NC(=O)Nc2cnn(C)c2)ccn1 | 1165009 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][C][=N][Ring1][S] | c18cc6ccn1.c17cnn(C)c1.CN3C.C38=O.C45=O.N46.N57 |
CC=CCC(=O)N(CC)Cc1ccc(Cl)cc1 | 915475 | [C][C][=C][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16ccc(Cl)cc1.C=5CC2=O.N234.CC=5.C3C.C46 |
COc1ccc(C(O)CCC(=O)NCc2ccco2)cc1N | 713407 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][O][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][N] | c14ccc7cc1N.C7(O)CCC3=O.c16ccco1.CO4.N35.C56 |
CCCCC1C(=O)N(C)CCN1C(=O)Cn1ccc(=O)[nH]c1=O | 1154599 | [C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O] | C14C(=O)N(C)CCN12.n13ccc(=O)[nH]c1=O.CCCC4.C2(=O)C3 |
CNC(=O)C(C)NC(c1ccc(F)cc1)C1CC1 | 572689 | [C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1] | c16ccc(F)cc1.C2(=O)C3C.C456.C15CC1.CN2.N34 |
CCC(CC1CCCCC1)C(=O)NCC(=O)OC | 1073884 | [C][C][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C] | CCC(C5)C3=O.C15CCCCC1.C4C2=O.N34.O2C |
O=C(NCC1CC1)c1ccccc1SCC1CCCO1 | 387335 | [O][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][C][C][C][O][Ring1][Branch1] | c15ccccc18.C16CCCO1.O=C25.C17CC1.N23.C37.S48.C46 |
COc1cc(CN(C(=O)Nc2cccc(C#N)c2)C2CC2)ccc1O | 1844825 | [C][O][C][=C][C][Branch2][Ring1][N][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][C][C][Ring1][Ring1][=C][C][=C][Ring2][Ring1][=Branch1][O] | c15cc9ccc1O.c17cccc(C#N)c1.N368.C34=O.C18CC1.CO5.C69.N47 |
CNC(=O)c1ccc(Cl)c(NC(=O)N(C)CCOC)c1 | 656772 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][=C][Ring1][S] | c18ccc(Cl)c7c1.C28=O.C34=O.N46C.C6C5.CN2.N37.O5C |
Cc1ccc2nc3c(c(C(=O)NC(C)C)c2c1)CCC3 | 859276 | [C][C][=C][C][=C][N][=C][C][=Branch2][Ring1][Ring2][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Ring1][N][=C][Ring1][S][C][C][C][Ring1][=C] | Cc1ccc2nc3c(c6c2c1)CCC3.C46=O.C5(C)C.N45 |
O=C(Cc1cccc2cccnc12)Nc1ccc(F)cc1 | 440721 | [O][=C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15cccc2cccnc12.c14ccc(F)cc1.O=C3C5.N34 |
CC(=O)Nc1cccc(NC(=O)CN(C)c2cc(C)ccc2C)c1 | 1227889 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | c18cc(C)ccc1C.c16cccc7c1.C4(=O)C5.CC3=O.N58C.N36.N47 |
CCCCOc1ccc2c(c1)NC(=O)CC2c1cnc(OC)nc1 | 888631 | [C][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Ring1][Branch2][C][=C][N][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2] | c15ccc2c(c1)NC(=O)CC2c1cnc4nc1.CCCC3.O35.O4C |
CC(=O)c1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1C | 1913130 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][C] | c17ccc2cc[nH]c2c1.c16ccc5cc1C.CC6=O.C47=O.N45 |
Cc1cc(NC(=O)c2ccc3cc[nH]c3c2)c2ncccc2c1 | 1411939 | [C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | Cc1cc5c2ncccc2c1.c16ccc2cc[nH]c2c1.C46=O.N45 |
Cc1ccccc1C1CCN(C(=O)c2cccc(CC#N)c2)C1 | 938962 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring2][C][C][#N][=C][Ring1][=Branch2][C][Ring1][S] | Cc1ccccc16.c14cccc5c1.C16CCN3C1.C34=O.C5C#N |
Cc1cc(CNc2ccccc2C(=O)NCc2ccccc2)no1 | 354778 | [C][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring2][Ring1][#Branch1] | c16ccccc17.Cc1cc8no1.c19ccccc1.C37=O.C48.N46.N35.C59 |
COCCN1Cc2c(sc3c2CCCC3)N(C(C)=O)C1 | 318046 | [C][O][C][C][N][C][C][=C][Branch1][N][S][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][S] | N16Cc2c(sc3c2CCCC3)N4C1.C5C6.C4(C)=O.CO5 |
Cc1c(N)cccc1NCC1Cc2ccccc2O1 | 848937 | [C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | C15Cc2ccccc2O1.Cc1c4cccc1N.N34.C35 |
CC(=O)N1CCc2cc(NC(=O)C3CCCCC3)ccc21 | 222314 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][C] | N14CCc2cc6ccc21.C17CCCCC1.CC4=O.C57=O.N56 |
Cn1cc(CCNCc2ccccc2OC2CCCC2)cn1 | 908156 | [C][N][C][=C][Branch2][Ring1][Branch1][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][C][Ring1][Branch1][C][=N][Ring2][Ring1][Branch1] | c18ccccc14.Cn1cc7cn1.C13CCCC1.C7C5.N56.C68.O34 |
COc1ccc(C(=O)N(Cc2ccsc2)Cc2ccco2)cc1 | 593361 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] | c14ccc7cc1.c19ccsc1.c18ccco1.C37=O.N356.CO4.C59.C68 |
CC(C)C(Cn1c(=O)[nH]c2ccccc2c1=O)N1CCOCC1 | 408371 | [C][C][Branch1][C][C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][N][C][C][O][C][C][Ring1][=Branch1] | n14c(=O)[nH]c2ccccc2c1=O.CC(C)C3C4.N13CCOCC1 |
O=C(COc1ccccc1)NCC(=O)N1CCCc2ccccc21 | 555286 | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N14CCCc2ccccc21.c16ccccc1.O=C3C5.C7C4=O.O56.N37 |
Cc1c(C(=O)N2CCCC2)sc2ncnc(N3CCCCC3)c12 | 365209 | [C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][S][C][=N][C][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][Ring1][N] | Cc1c6sc2ncnc5c12.N15CCCCC1.N14CCCC1.C46=O |
CC(=O)Nc1cc(NC(=O)c2ccoc2C)ccc1C | 653425 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][=C][C][=C][Ring1][#C][C] | c15cc6ccc1C.c17ccoc1C.CC3=O.C47=O.N35.N46 |
O=C(NCc1nnc2ccccn12)C1Cc2cc(Cl)ccc2O1 | 1792322 | [O][=C][Branch1][S][N][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2] | C15Cc2cc(Cl)ccc2O1.c16nnc2ccccn12.O=C35.N34.C46 |
COc1ccccc1C1(CNc2ncc(S(N)(=O)=O)s2)CC1 | 938955 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring2][C][N][C][=N][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][Ring1][=Branch2][C][C][Ring1][=C] | c15ncc(S(N)(=O)=O)s1.c13ccccc17.C167CC1.CO3.C46.N45 |
CCN(CC)C(=O)CNc1cc(OC)cc(OC)c1 | 820186 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c18cc3cc4c1.C2(=O)C7.N256.CC5.C6C.N78.O3C.O4C |
CCN(C1CCCC1)S(=O)(=O)c1ccc(C)s1 | 1224656 | [C][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1] | S3(=O)(=O)c1ccc(C)s1.C14CCCC1.N234.CC2 |
CNC(=O)c1cccc(OCc2nccn2C(F)F)c1 | 1892183 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][O][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F][=C][Ring1][S] | c16cccc5c1.c18nccn17.C36=O.C7(F)F.CN3.O45.C48 |
O=C1NC(CC(=O)N2CCN(c3nccs3)CC2)c2ccccc21 | 1571301 | [O][=C][N][C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | O=C1NC(CC4=O)c2ccccc21.N14CCN5CC1.c15nccs1 |
O=C1CCN(C(=O)c2cc(Br)cn2C2CC2)CCN1 | 836708 | [O][=C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][N][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][C][N][Ring2][Ring1][C] | O=C1CCN3CCN1.c14cc(Br)cn15.C34=O.C15CC1 |
CC(=O)c1sc(NC(=O)C2CCN(S(C)(=O)=O)CC2)nc1C | 257653 | [C][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][=N][C][=Ring2][Ring1][C][C] | c16sc5nc1C.C17CCN4CC1.S4(C)(=O)=O.CC6=O.C37=O.N35 |
CCOC(=O)CCCc1ccc2c(c1)CCN2C(C)=O | 1070035 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][=O] | c16ccc2c(c1)CCN24.C3(=O)CCC6.C4(C)=O.CC5.O35 |
CSc1ccc(C(=O)CCC(=O)Nc2cccc(C)n2)cc1 | 439692 | [C][S][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | c16ccc5cc1.C5(=O)CCC3=O.c14cccc(C)n1.CS6.N34 |
CC(C)Oc1nc(N(CC2CC2)C(C)C)ccc1N | 572901 | [C][C][Branch1][C][C][O][C][=N][C][Branch1][#C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Branch1][C][C][C][=C][C][=C][Ring1][=C][N] | c14nc7ccc1N.CC3C.N567.C18CC1.C6(C)C.O34.C58 |
Cc1cc(OCCCn2cc(N)cn2)ccc1Cl | 1116427 | [C][C][=C][C][Branch1][#C][O][C][C][C][N][C][=C][Branch1][C][N][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][S][Cl] | Cc1cc4ccc1Cl.n15cc(N)cn1.C3CC5.O34 |
CC(C)(NC(=O)Nc1ccc(OCC(N)=O)cc1)c1cccc(F)c1 | 1712395 | [C][C][Branch1][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][C][=C][Ring1][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c17ccc5cc1.c18cccc(F)c1.CC68C.C4C(N)=O.C23=O.N26.N37.O45 |
CC1CN(Cc2ccccc2)CCN1C(=O)C1CC1c1cnn(C)c1 | 1864377 | [C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][=N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | CC1CN4CCN13.c16ccccc1.c17cnn(C)c1.C15CC17.C35=O.C46 |
Cc1ccc2sc(NC(=O)c3snnc3C)nc2c1C | 507542 | [C][C][=C][C][=C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][S][N][=N][C][=Ring1][Branch1][C][=N][C][Ring1][=C][=C][Ring2][Ring1][C][C] | Cc1ccc2sc5nc2c1C.c16snnc1C.C46=O.N45 |
Cc1cccc(NC(=O)c2nnn(Cc3cccc(F)c3)c2N)c1C | 101630 | [C][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Ring1][=N][N][=C][Ring2][Ring1][#Branch1][C] | Cc1cccc5c1C.c16nnn7c1N.c18cccc(F)c1.C46=O.N45.C78 |
NC(=O)c1cc(-c2csc(NC(=O)CCCn3cncn3)n2)c[nH]1 | 1830834 | [N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=Branch2][C][=C][S][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][N][C][=N][C][=N][Ring1][Branch1][=N][Ring1][S][=C][NH1][Ring2][Ring1][Branch1] | c16cc8c[nH]1.c18csc5n1.C4(=O)CCC7.n17cncn1.NC6=O.N45 |
Cn1cc(NC(=O)CCCC(=O)Nc2cnn(C)c2)cn1 | 732431 | [C][N][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=N][Ring2][Ring1][Ring2] | C3(=O)CCCC4=O.Cn1cc5cn1.c16cnn(C)c1.N35.N46 |
CCn1nc(C)c(CNC(=O)c2cnccn2)c1C | 395857 | [C][C][N][N][=C][Branch1][C][C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][Ring1][S][C] | n16nc(C)c7c1C.c15cnccn1.C35=O.CC6.C47.N34 |
O=C(Nc1cccnc1)Nc1cccc2cccnc12 | 673742 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1] | c16cccc2cccnc12.c15cccnc1.O=C34.N35.N46 |
COc1ccccc1CC(=O)Oc1ccc(C#N)cc1OC | 1601856 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][O][C] | c14ccc(C#N)cc15.c13ccccc16.C6C2=O.CO3.O24.O5C |
CCC1(CNC(=O)NCCCc2c(C)noc2C)CC1 | 1277495 | [C][C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][C][Ring2][Ring1][C] | c19c(C)noc1C.C178CC1.C6CC9.C34=O.CC7.C58.N35.N46 |
COc1ccc(-c2nnn(-c3ccc(O)cc3)c2N)cc1F | 1086394 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Ring1][N][N][C][=C][Ring2][Ring1][Ring1][F] | c14ccc6cc1F.c16nnn5c1N.c15ccc(O)cc1.CO4 |
COC(=O)c1ccc(S(=O)(=O)NCc2cn[nH]c2)cc1 | 499227 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][Ring1][S] | c16ccc(S5(=O)=O)cc1.c17cn[nH]c1.C36=O.CO3.N45.C47 |
CCC(C)C(=O)Nc1c(C)cccc1C(=O)N1CCCC1 | 1702124 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | c14c5cccc1C.CCC(C)C2=O.N13CCCC1.C35=O.N24 |
COCc1ccc(C(=O)NCC(C)Oc2ccccc2)cc1 | 965897 | [C][O][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c19ccc8cc1.c16ccccc1.C7C5C.C38=O.CO4.C49.N37.O56 |
N#Cc1ccsc1NC(=O)CSc1ncc2ccccn12 | 387985 | [N][#C][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c16ncc2ccccn12.N#Cc1ccsc15.C3(=O)C4.N35.S46 |
CN(C)S(=O)(=O)N1CCC(n2c(=O)n(C)c3cncnc32)C1 | 1935806 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][N][=C][N][=C][Ring1][=Branch1][Ring1][O][C][Ring1][S] | CN(C)S(=O)(=O)N1CCC4C1.n14c(=O)n(C)c2cncnc21 |
CC(C(=O)Nc1ccc(C(N)=O)cc1)N1CCOC(C)(C)C1 | 1807107 | [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][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2] | N13CCOC(C)(C)C1.c14ccc5cc1.CC3C2=O.C5(N)=O.N24 |
CC(CCCO)NC(=O)Nc1ccc(C(N)=O)c(F)c1 | 1310360 | [C][C][Branch1][Branch1][C][C][C][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][F][=C][Ring1][#Branch2] | c15ccc6c(F)c1.CC4CCCO.C23=O.C6(N)=O.N24.N35 |
O=C(CSc1nncs1)N1CCOc2ccccc21 | 655255 | [O][=C][Branch1][#Branch2][C][S][C][=N][N][=C][S][Ring1][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N13CCOc2ccccc21.c15nncs1.O=C3C4.S45 |
O=C(NCCNc1ncccn1)c1ccc(F)cc1F | 477431 | [O][=C][Branch1][=N][N][C][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c16ccc(F)cc1F.c15ncccn1.O=C26.C3C4.N23.N45 |
COCCNC(=O)c1ccc(NCc2cc3ccccc3[nH]2)nc1 | 1217808 | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][=C][Ring1][P] | c1%10cc2ccccc2[nH]1.c19ccc8nc1.C5C6.C49=O.CO5.N46.N78.C7%10 |
Cn1c2ccc(N)cc2n2c(Nc3ccccc3)nnc12 | 1899388 | [C][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring2][Ring1][Ring2][Ring1][N] | Cn1c2ccc(N)cc2n2c4nnc12.c15ccccc1.N45 |
COc1cc(C(=O)OC(C)C(=O)c2ccccc2)cc(OC)c1O | 213693 | [C][O][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1][O] | c15cc7cc6c1O.c18ccccc1.C4(C)C8=O.C37=O.CO5.O34.O6C |
C=CCNC(=O)Nc1cc(OCC)c(OCC)cc1Br | 666469 | [C][=C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring2][O][C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][N][Br] | c19cc6c7cc1Br.C=CC8.C23=O.N28.N39.O46.C4C.O57.C5C |
COCc1oc(-c2cc(F)ccc2OC)cc1CC#N | 1144491 | [C][O][C][C][O][C][Branch1][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=Ring1][=C][C][C][#N] | c17cc(F)ccc14.c15oc7cc16.C6C#N.CO3.C35.O4C |
Cc1ccc(Cl)cc1NC(=O)c1cncc(N)c1 | 1708478 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][N][=C][Ring1][#Branch1] | Cc1ccc(Cl)cc13.c14cncc(N)c1.C24=O.N23 |
CCc1cnc(NC(=O)c2c[nH]c3cccc(F)c23)s1 | 1319472 | [C][C][C][=C][N][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch2][Ring1][#Branch1][S][Ring2][Ring1][C] | c16c[nH]c2cccc(F)c12.c17cnc5s1.C46=O.CC7.N45 |
O=C(NCc1ccccc1)c1csc(COc2ccccc2F)n1 | 1636654 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring1][=C] | c15ccccc1F.c19ccccc1.c17csc8n1.O=C37.N36.C69.C48.O45 |
COC(=O)CN(C(=O)c1cnn(-c2ccccc2C)c1C)C(C)C | 1563998 | [C][O][C][=Branch1][C][=O][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Ring1][N][C][C][Branch1][C][C][C] | c17cnn8c1C.c18ccccc1C.C3(=O)C5.N456.C47=O.C6(C)C.CO3 |
COCCCNC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1 | 1793654 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1] | c16cn7nc18.c17ccccc1.c18cccnc1.C4CC5.C36=O.CO4.N35 |
Cc1onc(-c2ccccc2)c1C(=O)N1CCN(C(=O)CO)CC1 | 1335089 | [C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][Ring1][#Branch2] | Cc1onc6c15.N13CCN4CC1.c16ccccc1.C4(=O)CO.C35=O |
COc1nc2ccn(Cc3cnn(C(C)C)c3)c(=O)c2cc1C#N | 915271 | [C][O][C][=N][C][C][=C][N][Branch1][S][C][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2][C][=Branch1][C][=O][C][=Ring1][S][C][=C][Ring2][Ring1][Ring2][C][#N] | c14nc2ccn5c(=O)c2cc1C#N.c17cnn6c1.C6(C)C.CO4.C57 |
Cc1cccc(OCC(=O)N2CCc3ccccc3C2)c1 | 29969 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | N14CCc2ccccc2C1.Cc1cccc6c1.C5C4=O.O56 |
COCCNC(=O)CNC(=O)NCc1ccc(C)cc1 | 672443 | [C][O][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c19ccc(C)cc1.C2(=O)C7.C5C6.C34=O.CO5.N26.N37.N48.C89 |
Cc1ccc2cc(C(=O)Nc3cccn(C)c3=O)c(C)nc2c1 | 1062594 | [C][C][=C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][Branch1][C][C][=N][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc2cc6c(C)nc2c1.c15cccn(C)c1=O.C46=O.N45 |
CC(=O)Nc1cc(NC2CCCCNC2=O)ccc1F | 409114 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][N][N][C][C][C][C][C][N][C][Ring1][#Branch1][=O][=C][C][=C][Ring1][#C][F] | c14cc5ccc1F.C16CCCCNC1=O.CC3=O.N34.N56 |
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