SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1nn(C)c2nc(NCC3CCOC3)sc12 | 1504262 | [C][C][=N][N][Branch1][C][C][C][N][=C][Branch1][#Branch2][N][C][C][C][C][O][C][Ring1][Branch1][S][C][Ring1][S][=Ring1][N] | Cc1nn(C)c2nc5sc12.C16CCOC1.N45.C46 |
CCCCn1c(N)c(N(C)C(=O)CCc2ccco2)c(=O)[nH]c1=O | 483767 | [C][C][C][C][N][C][Branch1][C][N][=C][Branch2][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][Ring1][=O] | n15c(N)c4c(=O)[nH]c1=O.C3(=O)CC6.c16ccco1.CCCC5.N34C |
Cc1ccccc1N(C(=O)CCc1nnc(C2CCCC2)o1)C(C)C | 1342896 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][=N][N][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][O][Ring1][#Branch2][C][Branch1][C][C][C] | Cc1ccccc15.c16nnc7o1.C3(=O)CC6.C17CCCC1.N345.C4(C)C |
O=C(OC1CCCC1)c1ccn(-c2cccc(F)c2)n1 | 908983 | [O][=C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][C][C][=C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=Ring1][N] | c16cccc(F)c1.c15ccn6n1.C14CCCC1.O=C35.O34 |
COc1ccc(OC)c(CC(C#N)C(=O)N2CCOCC2)c1 | 713405 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Ring1][C][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c14ccc5c6c1.C6C(C#N)C3=O.N13CCOCC1.CO4.O5C |
Cc1cc(C(=O)N2CCOCC2C2CC2)c2c(C)noc2n1 | 1369834 | [C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][C][Branch1][C][C][=N][O][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | Cc1cc4c2c(C)noc2n1.N13CCOCC15.C34=O.C15CC1 |
CCc1c(C)[nH]c2cc(C3CCN(Cc4cccnc4)C3)nn2c1=O | 307637 | [C][C][C][=C][Branch1][C][C][NH1][C][=C][C][Branch2][Ring1][Ring1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][N][=N][N][Ring1][P][C][Ring2][Ring1][=Branch1][=O] | c16c(C)[nH]c2cc8nn2c1=O.C18CCN5C1.c17cccnc1.CC6.C57 |
CCC(=O)Nc1ccc(C)c(NC(=O)c2scnc2C2CC2)c1 | 1346929 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][C] | c15ccc(C)c6c1.c17scnc18.CCC3=O.C47=O.C18CC1.N35.N46 |
COC1CCCC1OC(=O)CCC(=O)c1ccc(Cl)cc1 | 946400 | [C][O][C][C][C][C][C][Ring1][Branch1][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | C2(=O)CCC5=O.c15ccc(Cl)cc1.C13CCCC14.CO3.O24 |
COc1ccncc1C(=O)Nc1cc(Cl)cc(Cl)c1 | 4121 | [C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] | c14cc(Cl)cc(Cl)c1.c13ccncc15.C25=O.CO3.N24 |
O=C(OCC1CCCCO1)C1CCCCN1C(=O)c1cccs1 | 1544212 | [O][=C][Branch1][O][O][C][C][C][C][C][C][O][Ring1][=Branch1][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | C15CCCCN13.C17CCCCO1.c16cccs1.O=C25.C36=O.O24.C47 |
CC(C)(C#N)NC(=O)c1cc(F)cc(Br)c1 | 521937 | [C][C][Branch1][C][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2] | c14cc(F)cc(Br)c1.CC3(C)C#N.C24=O.N23 |
O=C(CCC(O)c1ccc(F)cc1)NCc1ccccn1 | 709897 | [O][=C][Branch2][Ring1][C][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | O=C2CCC5O.c15ccc(F)cc1.c14ccccn1.N23.C34 |
COc1ccc(C(=O)Nc2nc3c(s2)CN(C)CC3)cn1 | 370545 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][N][Branch1][C][C][C][C][Ring1][Branch2][C][=N][Ring2][Ring1][Ring1] | c16nc2c(s1)CN(C)CC2.c15ccc7cn1.C47=O.CO5.N46 |
CN1CCC2(CCCN(S(=O)(=O)Cc3ccccc3)C2)C1=O | 1514737 | [C][N][C][C][C][Branch2][Ring1][#Branch2][C][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][C][Ring2][Ring1][Ring2][=O] | CN1CCC2(CCCN4C2)C1=O.c15ccccc1.S4(=O)(=O)C5 |
COC1CCCC1OC(=O)c1cccc(-n2cccn2)n1 | 1714344 | [C][O][C][C][C][C][C][Ring1][Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=N][Ring1][O] | c16cccc7n1.C14CCCC15.n17cccn1.C36=O.CO4.O35 |
Cc1ccc(C(=O)CSc2nnc(C(F)(F)F)n2C)cc1 | 1585421 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][Ring2] | Cc1ccc4cc1.c16nnc5n1C.C4(=O)C3.C5(F)(F)F.S36 |
Cc1noc(C)c1Cc1ccc(C(=O)Nc2ccn(CC#N)n2)o1 | 1014637 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][Ring2][C][C][#N][N][=Ring1][Branch2][O][Ring1][S] | Cc1noc(C)c18.c17ccc5o1.c14ccn6n1.C35=O.C6C#N.C78.N34 |
Nc1nc(-c2cc(F)ccc2F)ccc1C(=O)NC1CC1 | 1133247 | [N][C][=N][C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][C][=C][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | Nc1nc6ccc15.c16cc(F)ccc1F.C35=O.C14CC1.N34 |
Cc1ccc(OCCC(=O)Nc2ccc3c(c2)OCCCO3)cc1 | 132019 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][C][=C][Ring2][Ring1][#Branch1] | c17ccc2c(c1)OCCCO2.Cc1ccc6cc1.C5CC4=O.O56.N47 |
Cc1ccc(NC(=O)c2scnc2C2CC2)cc1S(N)(=O)=O | 1375018 | [C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][P][S][Branch1][C][N][=Branch1][C][=O][=O] | Cc1ccc4cc1S(N)(=O)=O.c15scnc16.C35=O.C16CC1.N34 |
N#Cc1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 | 128191 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=C][Ring2][Ring1][Branch1] | N#Cc1cccc(S4(=O)=O)c1.N14CCN5CC1.c15ccccc1 |
COc1ccc(-c2noc(-c3ccnnc3)n2)cc1OC | 1379531 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=N][N][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring1][P][O][C] | c14ccc6cc15.c16noc7n1.c17ccnnc1.CO4.O5C |
CN(C)C(=O)C1CCC(CNC(=O)OC(C)(C)C)CC1 | 1342016 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#C] | C17CCC8CC1.C5(C)(C)C.CN3C.C37=O.C24=O.C68.N46.O25 |
COc1ccc(S(=O)(=O)N(C)CCc2ccccn2)c(C)c1F | 1487466 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring2][F] | c13ccc(S5(=O)=O)c(C)c1F.c16ccccn1.N45C.C4C6.CO3 |
Cc1ccc(OCC(=O)N2CCC(c3nnc(C4CC4)o3)CC2)cc1 | 506546 | [C][C][=C][C][=C][Branch2][Ring1][#C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2][C][C][Ring1][=C][C][=C][Ring2][Ring1][Branch2] | Cc1ccc7cc1.N15CCC8CC1.c18nnc9o1.C6C5=O.C19CC1.O67 |
CC(C)c1cc(NC(=O)c2cnc(C(C)(C)C)s2)[nH]n1 | 671914 | [C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][=Branch2][NH1][N][=Ring1][P] | c16cc4[nH]n1.c15cnc7s1.C7(C)(C)C.CC6C.C35=O.N34 |
O=C(NCc1ccccc1F)c1coc(NC(=O)c2ccco2)n1 | 1866482 | [O][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][O][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][=N] | c19ccccc1F.c17coc6n1.c18ccco1.O=C37.C48=O.N35.C59.N46 |
CC1(C)C(NC(=O)c2ccn(-c3ccccc3F)n2)C2CCOC21 | 1716012 | [C][C][Branch1][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=Ring1][N][C][C][C][O][C][Ring1][Branch1][Ring2][Ring1][#Branch1] | CC1(C)C5C2CCOC21.c17ccccc1F.c16ccn7n1.C46=O.N45 |
COCCNC(=O)N(Cc1cccs1)C1CC1 | 1217462 | [C][O][C][C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][C][Ring1][Ring1] | c18cccs1.C4C5.C23=O.N367.C17CC1.CO4.N25.C68 |
CN(CC(C)(C)O)C(=O)NCc1ccn(-c2c(F)cccc2F)n1 | 1465427 | [C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][=C][N][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][=Ring1][=N] | c18c(F)cccc1F.c17ccn8n1.C5C(C)(C)O.CN35.C34=O.N46.C67 |
Cc1cc(C)cc(NC(=O)NCCc2c(C)nn(C)c2C)c1 | 176860 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | Cc1cc6cc(C)c1.c17c(C)nn(C)c1C.C34=O.C5C7.N36.N45 |
Cc1sc(C(=O)Oc2cccnc2)cc1S(=O)(=O)N(C)C | 1775603 | [C][C][S][C][Branch1][=C][C][=Branch1][C][=O][O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C] | Cc1sc6cc1S5(=O)=O.c14cccnc1.C36=O.N5(C)C.O34 |
CSc1nc2n(n1)C(c1cccs1)C1C(=O)CCCC1=N2 | 1605787 | [C][S][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][=N][Ring1][P] | c13nc2n(n1)C(c1cccs1)C1C(=O)CCCC1=N2.CS3 |
CC(C)(C)c1cc(NC(=O)C2CSc3nccc(=O)n3C2)on1 | 1915991 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][S][C][=N][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring1][O][O][N][=Ring2][Ring1][Ring1] | C16CSc2nccc(=O)n2C1.c17cc5on1.CC7(C)C.C46=O.N45 |
COC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccco1 | 40423 | [C][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][=C][C][=C][O][Ring1][Branch1] | c17nnc8n15.c18ccccc1.c16ccco1.C3(=O)C4.CO3.S47.C56 |
CCNC(=O)c1ccc(NC(=O)C2CC(=O)N(CC)C2)c(C)c1 | 763276 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][Ring1][Branch2][C][Branch1][C][C][=C][Ring2][Ring1][C] | c18ccc6c(C)c1.C17CC(=O)N9C1.C38=O.C47=O.CC5.N35.N46.C9C |
Cc1cc(C(=O)Nc2nnc(-c3ccco3)o2)n(C)n1 | 1781376 | [C][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][#Branch2][N][Branch1][C][C][N][=Ring2][Ring1][Ring1] | Cc1cc6n(C)n1.c15nnc7o1.c17ccco1.C46=O.N45 |
O=C(Oc1ccc(C(F)(F)F)cc1)c1ccoc1 | 791740 | [O][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][=C][O][C][=Ring1][Branch1] | c13ccc5cc1.c14ccoc1.C5(F)(F)F.O=C24.O23 |
COC(=O)CCCN(C)S(=O)(=O)c1ccc(F)c(Cl)c1 | 728408 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | S4(=O)(=O)c1ccc(F)c(Cl)c1.C2(=O)CCC3.N34C.CO2 |
Cc1ccsc1CNC(=O)CNC(=O)NC1CC1 | 673887 | [C][C][C][=C][S][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | Cc1ccsc18.C2(=O)C6.C34=O.C17CC1.C58.N25.N36.N47 |
O=C(NCc1noc2ccccc12)NC1CCCCC1 | 345199 | [O][=C][Branch1][S][N][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][=Branch1] | c17noc2ccccc12.C16CCCCC1.O=C34.N35.C57.N46 |
O=C(Cn1cnnn1)NC1CCCC1Cc1ccccc1 | 1183604 | [O][=C][Branch1][=Branch2][C][N][C][=N][N][=N][Ring1][Branch1][N][C][C][C][C][C][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C13CCCC15.c16ccccc1.n14cnnn1.O=C2C4.N23.C56 |
Cc1cccc(C)c1NC(=O)CSc1nnc(C2CC2)n1C | 100075 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C] | Cc1cccc(C)c15.c16nnc7n1C.C3(=O)C4.C17CC1.N35.S46 |
CCCn1c2c(cc(-c3nnc(NC)s3)c1=O)CCCC2 | 1249772 | [C][C][C][N][C][=C][Branch2][Ring1][Ring2][C][=C][Branch1][N][C][=N][N][=C][Branch1][Ring1][N][C][S][Ring1][#Branch1][C][Ring1][=N][=O][C][C][C][C][Ring1][P] | n15c2c(cc6c1=O)CCCC2.c16nnc4s1.CCC5.N4C |
CCNc1ccnc(N2CCN(CC(=O)Nc3ccccc3)CC2)n1 | 878700 | [C][C][N][C][=C][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][=N][Ring2][Ring1][=Branch1] | c17ccnc8n1.N18CCN6CC1.c19ccccc1.C6C4=O.CC5.N57.N49 |
Cn1c(CS(=O)(=O)c2cccs2)nc2ccccc21 | 1615896 | [C][N][C][Branch1][S][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | Cn1c3nc2ccccc21.C3S(=O)(=O)c1cccs1 |
CC(C)c1ccc(SCC(=O)NCCO)cc1 | 466435 | [C][C][Branch1][C][C][C][=C][C][=C][Branch1][O][S][C][C][=Branch1][C][=O][N][C][C][O][C][=C][Ring1][=C] | c15ccc6cc1.C4C2=O.CC5C.C3CO.S46.N23 |
Cc1cc(C(=O)N2CCCc3ccccc32)c2c(C)nn(C)c2n1 | 1625751 | [C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][C][Branch1][C][C][=N][N][Branch1][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch1] | Cc1cc5c2c(C)nn(C)c2n1.N14CCCc2ccccc21.C45=O |
COc1cccc(NC(=O)COc2ccc(C)cc2OC)c1 | 81309 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][=C][Ring2][Ring1][Ring2] | c16ccc(C)cc17.c15cccc8c1.C3(=O)C4.CO5.N38.O46.O7C |
CSc1nnc(SCC(=O)NC(C)c2ccccc2)s1 | 1596743 | [C][S][C][=N][N][=C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][C] | c17nnc8s1.c16ccccc1.C5C3=O.C46C.CS7.S58.N34 |
CCOC(=O)C(CC)Oc1ccc2c(C)cc(=O)oc2c1C(C)=O | 23872 | [C][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][Branch2][=C][Ring1][N][C][Branch1][C][C][=O] | c16ccc2c(C)cc(=O)oc2c17.C3(=O)C5CC.C7(C)=O.CC4.O34.O56 |
COc1ccnc(C(=O)NC(C(N)=O)C(C)(C)C)c1 | 1300205 | [C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][P] | C4(C(N)=O)C(C)(C)C.c13ccnc5c1.C25=O.CO3.N24 |
CCc1nc(C2CCCN(C(=O)CCc3cn(C)nc3C)C2)no1 | 1880304 | [C][C][C][=N][C][Branch2][Ring1][=N][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][Ring1][P][=N][O][Ring2][Ring1][=Branch1] | C17CCCN4C1.c16cn(C)nc1C.c15nc7no1.C4(=O)CC6.CC5 |
Cc1ccc(NC(=O)c2sccc2C(C)C)cc1S(C)(=O)=O | 1318348 | [C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][Branch1][C][C][C][C][=C][Ring1][P][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1ccc4cc1S(C)(=O)=O.c15sccc16.C35=O.C6(C)C.N34 |
CNC(=O)C1CCC(NC(=O)CCNS(C)(=O)=O)CC1 | 693926 | [C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][S] | C17CCC6CC1.C3(=O)CC4.S5(C)(=O)=O.C27=O.CN2.N36.N45 |
CCCc1c(C(=O)Nc2ccc(CC#N)cc2)[nH]c(C)c1C(=O)OC | 1116641 | [C][C][C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring2][C][C][#N][C][=C][Ring1][=Branch2][NH1][C][Branch1][C][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O][C] | c18c6[nH]c(C)c17.c15ccc9cc1.CCC8.C46=O.C9C#N.C37=O.N45.O3C |
CCC(Nc1cc(C)nc2c(C)c(C)nn12)c1ccnn1C | 1034076 | [C][C][C][Branch2][Ring1][Branch2][N][C][=C][C][Branch1][C][C][=N][C][=C][Branch1][C][C][C][Branch1][C][C][=N][N][Ring1][N][Ring1][#Branch1][C][=C][C][=N][N][Ring1][Branch1][C] | c14cc(C)nc2c(C)c(C)nn12.c15ccnn1C.CCC35.N34 |
CC(C(N)=O)c1cc(Br)c2nncn2c1 | 1532430 | [C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][=C][Branch1][C][Br][C][=N][N][=C][N][Ring1][Branch1][C][=Ring1][#Branch2] | c13cc(Br)c2nncn2c1.CC3C(N)=O |
O=c1c(Cl)c(N2CCCC(CO)C2)cnn1Cc1ccccc1 | 922055 | [O][=C][C][Branch1][C][Cl][=C][Branch1][=N][N][C][C][C][C][Branch1][Ring1][C][O][C][Ring1][Branch2][C][=N][N][Ring1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=c1c(Cl)c3cnn14.N13CCCC5C1.c16ccccc1.C5O.C46 |
CC(O)CNC(=O)c1ccccc1N(C)C(=O)C1CC1 | 1755952 | [C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | c17ccccc15.CC(O)C4.C27=O.N35C.C36=O.C16CC1.N24 |
CNC(=O)c1ccc(OC)c(NCc2nc(-c3ccsc3)no2)c1 | 1581287 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Ring1][N][C][C][=N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][O][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | c18ccc5c7c1.c19nc%10no1.c1%10ccsc1.C48=O.CN4.O5C.N67.C69 |
Cc1cnc(NC(=O)c2cccc3cn[nH]c23)s1 | 1803903 | [C][C][=C][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][S][Ring1][P] | c16cccc2cn[nH]c12.Cc1cnc5s1.C46=O.N45 |
CC(C)COc1ccc(C(O)C(=O)NC2CC2)cc1 | 1115958 | [C][C][Branch1][C][C][C][O][C][=C][C][=C][Branch1][#C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][=C] | c15ccc7cc1.C7(O)C3=O.CC(C)C4.C16CC1.O45.N36 |
COc1ccc(-c2nc(C)cc(=O)[nH]2)cc1Br | 502804 | [C][O][C][=C][C][=C][Branch1][#C][C][=N][C][Branch1][C][C][=C][C][=Branch1][C][=O][NH1][Ring1][Branch2][C][=C][Ring1][=C][Br] | c13ccc4cc1Br.c14nc(C)cc(=O)[nH]1.CO3 |
O=C(Nc1ccc(Sc2nncs2)c(Cl)c1)c1cc[nH]n1 | 932334 | [O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][=Branch2][S][C][=N][N][=C][S][Ring1][Branch1][C][Branch1][C][Cl][=C][Ring1][=N][C][C][=C][NH1][N][=Ring1][Branch1] | c14ccc7c(Cl)c1.c16nncs1.c15cc[nH]n1.O=C35.N34.S67 |
CCc1ccsc1C(=O)OCC(=O)N1CCOCC1 | 865796 | [C][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c16ccsc15.N13CCOCC1.C4C3=O.C25=O.CC6.O24 |
Cc1ccc(CN(C)CCC(=O)OC(C)(C)C)s1 | 1115267 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][P] | Cc1ccc6s1.C5CC2=O.C3(C)(C)C.N45C.C46.O23 |
CCOCCn1c(=NC(C)=O)sc2cccc(F)c21 | 250261 | [C][C][O][C][C][N][C][=Branch1][#Branch1][=N][C][Branch1][C][C][=O][S][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Ring1][=C] | n15c(=NC(C)=O)sc2cccc(F)c21.C4C5.CC3.O34 |
CN(C)C(=O)c1ccc(CNC(=O)NCCCn2cccn2)cc1 | 652833 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] | c18ccc%10cc1.n19cccn1.C7CC9.CN3C.C38=O.C45=O.C6%10.N46.N57 |
O=C(Cn1ncc2cccn2c1=O)NCc1ccco1 | 1028369 | [O][=C][Branch1][S][C][N][N][=C][C][=C][C][=C][N][Ring1][Branch1][C][Ring1][=Branch2][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | n15ncc2cccn2c1=O.c16ccco1.O=C3C5.N34.C46 |
Cc1c(F)cccc1S(=O)(=O)N(C)CC1(O)CCCC1 | 1481816 | [C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1] | Cc1c(F)cccc1S3(=O)=O.C14(O)CCCC1.N23C.C24 |
CC(NC(=O)c1ccco1)C(=O)N1CCN(C(=O)c2ccoc2)CC1 | 380407 | [C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][=N] | N14CCN5CC1.CC6C4=O.c17ccco1.c18ccoc1.C37=O.C58=O.N36 |
COc1cc(C)c(CS(=O)(=O)c2ccccn2)cc1OC | 602263 | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][P][O][C] | C5S(=O)(=O)c1ccccn1.c13cc(C)c5cc14.CO3.O4C |
O=C(c1ccc(-n2cncn2)cc1)N1CCOC2CCCCC21 | 536032 | [O][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][N][C][C][O][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch2] | N13CCOC2CCCCC21.c14ccc5cc1.n15cncn1.O=C34 |
CCNC(=O)C1CC(NC(=O)CCc2cccn2C)CN1C(C)=O | 1505217 | [C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][N][Ring1][Branch1][C][C][N][Ring1][S][C][Branch1][C][C][=O] | C18CC7CN15.c19cccn1C.C4(=O)CC9.C38=O.C5(C)=O.CC6.N36.N47 |
CCOc1ccc(-c2nnc(SC(C)C(=O)N(C)C)n2N)cc1 | 389569 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][N][=C][Branch1][#C][S][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][N][Ring1][=N][N][C][=C][Ring2][Ring1][Ring2] | c15ccc8cc1.c18nnc7n1N.C6(C)C3=O.N3(C)C.CC4.O45.S67 |
COc1ccccc1CN(C)S(=O)(=O)N1CCC(C)CC1 | 361362 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] | N3(C)S(=O)(=O)N1CCC(C)CC1.c12ccccc14.CO2.C34 |
C=CCOC(=O)c1ccc(-c2ccc(N)cc2Cl)o1 | 1054581 | [C][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Cl][O][Ring1][=N] | c16ccc(N)cc1Cl.c15ccc6o1.C=CC4.C35=O.O34 |
O=C(Cn1nnc2ccccc2c1=O)OCC1CCCCO1 | 1691673 | [O][=C][Branch1][P][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][O][C][C][C][C][C][C][O][Ring1][=Branch1] | n15nnc2ccccc2c1=O.C16CCCCO1.O=C3C5.O34.C46 |
Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)NCc1cscn1 | 1664961 | [C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][S][C][=N][Ring1][Branch1] | Cc1ccc(S(C)(=O)=O)cc1S3(=O)=O.c14cscn1.N23.C24 |
CCOCCN(Cc1nc(=O)c2ccccc2[nH]1)C(C)C | 1203899 | [C][C][O][C][C][N][Branch2][Ring1][Ring1][C][C][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O][C][Branch1][C][C][C] | c18nc(=O)c2ccccc2[nH]1.C4C5.N567.C7(C)C.CC3.O34.C68 |
Cc1cc(C(=O)NC2(C)Cc3ccccc3C2)ncn1 | 1433583 | [C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=N][C][=N][Ring2][Ring1][Ring1] | C15(C)Cc2ccccc2C1.Cc1cc6ncn1.C46=O.N45 |
Cc1ccc(CNc2nc(-c3ccco3)n[nH]2)cc1 | 270494 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][NH1][Ring1][#Branch2][C][=C][Ring2][Ring1][C] | Cc1ccc6cc1.c15nc7n[nH]1.c17ccco1.C46.N45 |
CC(C)c1cnc(CNc2c(F)cccc2-n2cccn2)o1 | 1280649 | [C][C][Branch1][C][C][C][=C][N][=C][Branch2][Ring1][Branch1][C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][=C][C][=N][Ring1][Branch1][O][Ring2][Ring1][Ring1] | c14c7cccc1F.c15cnc6o1.n17cccn1.CC5C.C36.N34 |
CCCNC(=O)Cn1nc(CO)cc1-c1ccc(F)cc1 | 1127505 | [C][C][C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][Ring1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | n14nc5cc16.c16ccc(F)cc1.C2(=O)C4.CCC3.N23.C5O |
COC(=O)c1sccc1NC(=O)c1cscn1 | 1850316 | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1] | c15sccc14.c16cscn1.C25=O.C36=O.CO2.N34 |
Cc1nc(N(C)C)nc(C)c1NC(=O)C(C)(C)C | 1502325 | [C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][Branch1][C][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C] | Cc1nc3nc(C)c14.C2(=O)C(C)(C)C.N3(C)C.N24 |
Cc1ccc(Cl)cc1S(=O)(=O)NCCc1ccoc1 | 1488548 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=C][O][C][=Ring1][Branch1] | Cc1ccc(Cl)cc1S3(=O)=O.c14ccoc1.C2C4.N23 |
O=C(CC1c2ccccc2CCc2ccccc21)NCc1ccon1 | 327480 | [O][=C][Branch2][Ring1][#Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][N][C][C][C][=C][O][N][=Ring1][Branch1] | O=C3CC1c2ccccc2CCc2ccccc21.c15ccon1.N34.C45 |
COc1ccc(OC)c(NC(=O)COC(=O)c2cc(C)no2)c1 | 118031 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | c16ccc7c8c1.c19cc(C)no1.C4(=O)C5.C39=O.CO6.O7C.N48.O35 |
Cc1ccc(S(=O)(=O)c2nnn(CC(N)=O)c2N)cc1 | 840368 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][N][=N][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Ring1][=Branch2][N][C][=C][Ring2][Ring1][Ring1] | Cc1ccc(S(=O)(=O)c2nnn3c2N)cc1.C3C(N)=O |
O=C(NCC1(O)CCc2ccccc21)c1cccc(C(F)(F)F)c1 | 1879363 | [O][=C][Branch2][Ring1][Ring1][N][C][C][Branch1][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | C4C1(O)CCc2ccccc21.c15cccc6c1.C6(F)(F)F.O=C35.N34 |
Cc1cc(C(C)NC(=O)NCC(C)CO)c(C)s1 | 748333 | [C][C][=C][C][Branch2][Ring1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][O][=C][Branch1][C][C][S][Ring1][P] | Cc1cc6c(C)s1.C5C(C)CO.C46C.C23=O.N24.N35 |
Cc1cccnc1NC(=O)c1cccc(N2CCCC2=O)c1 | 298902 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N] | Cc1cccnc14.c15cccc6c1.N16CCCC1=O.C35=O.N34 |
Cn1nc(S(C)(=O)=O)n(-c2cccc(F)c2)c1=O | 980532 | [C][N][N][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][S][=O] | Cn1nc(S(C)(=O)=O)n3c1=O.c13cccc(F)c1 |
C#CCN(Cc1ccco1)C(=O)Nc1ccccn1 | 694336 | [C][#C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | c16ccccn1.c17ccco1.C#CC4.N245.C23=O.C57.N36 |
CCCC(=O)NCC1CCN(C(=O)NC(C)(C)C)CC1 | 1649796 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N] | C17CCN3CC1.CCCC2=O.C6(C)(C)C.C34=O.N25.C57.N46 |
O=C(Cn1cnc2ccccc2c1=O)NCc1ccc2c(c1)OCO2 | 6428 | [O][=C][Branch1][P][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | n15cnc2ccccc2c1=O.c16ccc2c(c1)OCO2.O=C3C5.N34.C46 |
CC1CCN(c2cc(NC(=O)c3cc4ccccc4o3)ncn2)CC1 | 1887323 | [C][C][C][C][N][Branch2][Ring1][#C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=N][C][=N][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2] | c18cc2ccccc2o1.CC1CCN6CC1.c16cc7ncn1.C58=O.N57 |
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