SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CN(Cc1ccccc1)C(=O)COc1ccc(C#N)cc1 | 1617381 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c14ccc(C#N)cc1.c16ccccc1.C2(=O)C3.CN25.C56.O34 |
CCOC(=O)c1c(C)[nH]c(C(=O)Nc2c(C)cccc2CC)c1C | 1598545 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][C][C] | c18c(C)[nH]c7c1C.c16c9cccc1C.C38=O.C47=O.CC5.O35.N46.C9C |
Cc1nnc(SCC(=O)N(C)CCC2CCCCO2)s1 | 756999 | [C][C][=N][N][=C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][C][O][Ring1][=Branch1][S][Ring2][Ring1][Ring1] | Cc1nnc7s1.C16CCCCO1.C5C3=O.N34C.C4C6.S57 |
CN(C)c1ccccc1NC(=O)NCc1cn(-c2ccccc2)nn1 | 1309892 | [C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O] | c16ccccc17.c18cn9nn1.c19ccccc1.CN6C.C34=O.N37.N45.C58 |
O=C(NCC1Cn2nnc(-c3cccc(F)c3)c2CO1)c1ccco1 | 1494593 | [O][=C][Branch2][Ring1][=N][N][C][C][C][N][N][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][N][C][O][Ring1][S][C][=C][C][=C][O][Ring1][Branch1] | C17Cn2nnc8c2CO1.c18cccc(F)c1.c16ccco1.O=C46.N45.C57 |
c1ccc(-n2cc(NCCCN3CCOCC3)cn2)cc1 | 1252216 | [C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=C][Branch1][=N][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c1ccc7cc1.n17cc6cn1.N15CCOCC1.C4CC5.N46 |
O=C(c1ccc(Cl)cc1Cl)N1CCOCC1C1CC1 | 1369875 | [O][=C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c13ccc(Cl)cc1Cl.N12CCOCC14.O=C23.C14CC1 |
Nc1cc(C(F)(F)F)ccc1NC(=O)Cn1cccn1 | 354122 | [N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][C][=C][C][=N][Ring1][Branch1] | Nc1cc5ccc13.n14cccn1.C5(F)(F)F.C2(=O)C4.N23 |
CC(NC(N)=O)C(=O)Nc1cccc(Br)c1 | 382621 | [C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c15cccc(Br)c1.CC4C3=O.C2(N)=O.N24.N35 |
O=C(CCc1cc2n(n1)CCN(Cc1ccncc1)C2)N1CCCC1 | 1406632 | [O][=C][Branch2][Ring1][=N][C][C][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][=C][N][C][C][C][C][Ring1][Branch1] | c15cc2n(n1)CCN4C2.c16ccncc1.O=C3CC5.N13CCCC1.C46 |
COc1cc(NC(=O)N(C)C)c(OC)cc1Cl | 65221 | [C][O][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=C][Cl] | c14cc6c5cc1Cl.C23=O.N3(C)C.CO4.N26.O5C |
CCC(C)c1ccccc1N1CC(C(=O)NCc2ccco2)CC1=O | 341235 | [C][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=C][=O] | c17ccccc18.N18CC5CC1=O.c16ccco1.CCC7C.C35=O.N34.C46 |
O=C(c1ccn(C(=O)Nc2ccccc2)n1)N1CCCCC1 | 1635556 | [O][=C][Branch2][Ring1][#Branch1][C][C][=C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=C][N][C][C][C][C][C][Ring1][=Branch1] | c16ccn(C4=O)n1.c15ccccc1.N13CCCCC1.O=C36.N45 |
Cc1cccc(C(N)=O)c1NCC(=O)Nc1ccc(F)cc1F | 1280788 | [C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | Cc1cccc6c14.c15ccc(F)cc1F.C3C2=O.C6(N)=O.N34.N25 |
CN(C)C(=O)CNc1ccccc1S(=O)(=O)N(C)C | 462291 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C] | c15ccccc1S4(=O)=O.C2(=O)C3.CN2C.N4(C)C.N35 |
COCCCNC(=O)Nc1cnn(CC(N)=O)c1 | 636003 | [C][O][C][C][C][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Ring1][=Branch2] | c16cnn7c1.C4CC5.C7C(N)=O.C23=O.CO4.N25.N36 |
Cn1cnc(CNC(=O)NCC2(N3CCOCC3)CCCCC2)n1 | 1425807 | [C][N][C][=N][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][N][=N][Ring2][Ring1][#Branch1] | C18%10CCCCC1.Cn1cnc9n1.N18CCOCC1.C45=O.C69.N46.N57.C7%10 |
CCOc1cc2c(cc1NC(=O)c1cc(C(C)=O)c[nH]1)OC(C)C2 | 404157 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][NH1][Ring1][Branch2][O][C][Branch1][C][C][C][Ring2][Ring1][Ring1] | c15cc2c(cc16)OC(C)C2.c17cc8c[nH]1.C37=O.C8(C)=O.CC4.O45.N36 |
Cc1nnc(SCCc2ccccc2)n1CC(N)=O | 940476 | [C][C][=N][N][=C][Branch1][N][S][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=C][C][C][Branch1][C][N][=O] | Cc1nnc6n14.c15ccccc1.C4C(N)=O.C3C5.S36 |
O=C(Nc1cccc(Cl)c1)Nc1cnn(CCO)c1 | 1835341 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][=N][N][Branch1][Ring2][C][C][O][C][=Ring1][Branch2] | c14cccc(Cl)c1.c15cnn6c1.O=C23.C6CO.N24.N35 |
O=C(C1CCCO1)N1CCc2nnc(CO)n2CC1 | 1496914 | [O][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][N][C][C][C][=N][N][=C][Branch1][Ring1][C][O][N][Ring1][#Branch1][C][C][Ring1][N] | N13CCc2nnc5n2CC1.C14CCCO1.O=C34.C5O |
Cc1ccc(NCC(=O)Nc2ccccc2C(N)=O)cc1C | 427040 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][Ring2][C] | Cc1ccc5cc1C.c16ccccc17.C4C3=O.C7(N)=O.N45.N36 |
O=C(CSc1cc(N2CCCC2)ncn1)NC1CCCC1 | 511486 | [O][=C][Branch2][Ring1][Ring2][C][S][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=N][Ring1][O][N][C][C][C][C][C][Ring1][Branch1] | c17cc5ncn1.N15CCCC1.C16CCCC1.O=C3C4.S47.N36 |
CC1CCN(C(=O)C(C)n2c(=O)oc3ccccc32)CC1 | 245277 | [C][C][C][C][N][Branch2][Ring1][=Branch2][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][Ring2][Ring1][Ring2] | n15c(=O)oc2ccccc21.CC1CCN4CC1.C4(=O)C5C |
CC(C)(C)CCC(=O)Nc1ccc(NC(=O)C2CCCO2)cc1 | 1179211 | [C][C][Branch1][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=C] | CC(C)(C)CCC3=O.c15ccc6cc1.C17CCCO1.C47=O.N35.N46 |
Cc1c(C(=O)NCC2(c3ccc(F)cc3F)CC2)cnn1C | 1914854 | [C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring1][O][C][=N][N][Ring2][Ring1][Ring2][C] | c18ccc(F)cc1F.Cc1c6cnn1C.C178CC1.C46=O.N45.C57 |
O=C(CCNC(=O)c1ccsc1)Nc1cccc(Cl)c1 | 1787117 | [O][=C][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c15cccc(Cl)c1.O=C2CC4.c16ccsc1.C36=O.N34.N25 |
O=C(NCc1cc[nH]n1)Nc1nnc(Cc2ccccc2)s1 | 644948 | [O][=C][Branch1][#Branch2][N][C][C][C][=C][NH1][N][=Ring1][Branch1][N][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N] | c16nnc8s1.c19ccccc1.c17cc[nH]n1.O=C34.N35.C57.N46.C89 |
Cc1cc(SCC(O)c2ccc(N)cc2)n(C)n1 | 1665626 | [C][C][C][=C][Branch2][Ring1][C][S][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][Branch1][C][C][N][=Ring1][P] | Cc1cc5n(C)n1.c14ccc(N)cc1.C3C4O.S35 |
Cc1cc(C(=O)N(C)CCOc2ccc(F)cc2)no1 | 892474 | [C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring2][Ring1][Ring1] | c15ccc(F)cc1.Cc1cc7no1.C37=O.N36C.C6C4.O45 |
CC(=O)Nc1cccc(CNC(=O)NC(C(N)=O)c2ccccc2)c1 | 1851278 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | c18cccc9c1.c1%10ccccc1.C7%10C(N)=O.CC3=O.C45=O.N38.C69.N46.N57 |
CC1CCN(C23Oc4ccc(O)cc4C2CCCNC3=O)CC1 | 229814 | [C][C][C][C][N][Branch2][Ring1][=Branch2][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][#Branch2][C][C][C][N][C][Ring1][#C][=O][C][C][Ring2][Ring1][=Branch1] | C125Oc3ccc(O)cc3C1CCCNC2=O.CC1CCN5CC1 |
N#Cc1ccnc(SCC(O)c2ccccc2)c1 | 1708957 | [N][#C][C][=C][C][=N][C][Branch1][#C][S][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S] | N#Cc1ccnc5c1.c14ccccc1.C3C4O.S35 |
Cc1ccccc1NC(=O)COC(=O)c1cnc(C2CCCO2)s1 | 1359157 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2] | Cc1ccccc16.c17cnc8s1.C18CCCO1.C4(=O)C5.C37=O.N46.O35 |
CC(=O)N1CC(C(=O)N2CCN(c3ccccc3F)CC2)C1 | 964887 | [C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N][C][Ring2][Ring1][Ring1] | N15CCN6CC1.c16ccccc1F.N14CC7C1.CC4=O.C57=O |
Cc1ccc2c(Cn3nnnc3C)cc(=O)oc2c1C | 1925286 | [C][C][=C][C][=C][C][Branch1][#Branch2][C][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=Branch1][C][=O][O][C][Ring1][=C][=C][Ring2][Ring1][C][C] | Cc1ccc2c5cc(=O)oc2c1C.n14nnnc1C.C45 |
CCOc1cccc(-c2nc3ccc(OC(C)=O)cc3c(=O)o2)c1 | 1586324 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][Ring1][#C][=C][Ring2][Ring1][Branch1] | c18nc2ccc7cc2c(=O)o1.c16cccc8c1.C4(C)=O.CC5.O56.O47 |
CCOC(=O)CN(C)C(=O)Cc1csc(C)n1 | 574756 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1] | c16csc(C)n1.C2(=O)C5.C3(=O)C6.N35C.CC4.O24 |
Cc1occc1-c1nn(CC(=O)NC2CCCCC2C)c(=O)o1 | 223335 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=N][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][Ring1][P] | c16nn5c(=O)o1.C14CCCCC1C.Cc1occc16.C5C3=O.N34 |
Cc1cccc(-c2nnc(COC(=O)c3cccc4ncccc34)o2)c1 | 1060323 | [C][C][=C][C][=C][C][Branch2][Ring1][S][C][=N][N][=C][Branch2][Ring1][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][O][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2] | c17cccc2ncccc12.Cc1cccc9c1.c19nnc8o1.C57=O.C68.O56 |
CCCc1noc(CNC2(C(=O)OC)CCCC2)n1 | 1328597 | [C][C][C][C][=N][O][C][Branch2][Ring1][C][C][N][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][=Branch2][=N][Ring1][S] | c17noc8n1.C156CCCC1.CCC7.C36=O.C48.N45.O3C |
Cn1cccc1C(=O)N1CCC2CC(c3ccncn3)OC2C1 | 1491032 | [C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][O][C][Ring1][O][C][Ring1][#C] | N14CCC2CC6OC2C1.Cn1cccc15.c16ccncn1.C45=O |
CCc1ccc(C(=O)N2CCCN(C(=O)c3cccc(C)c3)CC2)o1 | 418477 | [C][C][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring1][S][O][Ring2][Ring1][#Branch1] | N14CCCN5CC1.c17cccc(C)c1.c18ccc6o1.C46=O.C57=O.CC8 |
Nc1c(-c2ccccn2)nsc1C(=O)NC1CCCC1 | 1680843 | [N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][S][C][=Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | Nc1c6nsc15.c16ccccn1.C14CCCC1.C35=O.N34 |
CC1CN(c2ncc3c(n2)CN(c2ccc(F)cc2)C3=O)CC(C)O1 | 616717 | [C][C][C][N][Branch2][Ring1][=C][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N][=O][C][C][Branch1][C][C][O][Ring2][Ring1][Branch2] | c14ncc2c(n1)CN5C2=O.CC1CN4CC(C)O1.c15ccc(F)cc1 |
CCC(C)C(=O)N1Cc2ccccc2CC1C(=O)Nc1cccnc1 | 939811 | [C][C][C][Branch1][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][N][=C][Ring1][=Branch1] | N13Cc2ccccc2CC16.CCC(C)C3=O.c15cccnc1.C46=O.N45 |
Cc1ccc(OCC(=O)Nc2ccc(O)cc2)c(C)c1 | 22434 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | Cc1ccc5c(C)c1.c16ccc(O)cc1.C4C3=O.O45.N36 |
CCC(=O)Nc1cccc(NCC(=O)Nc2c(C)cccc2C)c1 | 897243 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | c18c(C)cccc1C.c16cccc7c1.CCC3=O.C5C4=O.N36.N57.N48 |
COCC(C)OC(=O)C1CC(=O)N(c2ccc(F)cc2F)C1 | 1058948 | [C][O][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring1][=C] | c17ccc(F)cc1F.C16CC(=O)N7C1.C4C5C.C36=O.CO4.O35 |
CCC(=O)c1ccc(OCC(=O)N(C)CC(N)=O)cc1 | 625082 | [C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][N][=O][C][=C][Ring1][S] | c16ccc4cc1.CCC6=O.C3C2=O.C5C(N)=O.N25C.O34 |
Nc1cccc(S(=O)(=O)N(CCO)CCO)c1 | 82511 | [N][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][O][=C][Ring1][S] | Nc1cccc(S4(=O)=O)c1.N234.C2CO.C3CO |
O=C(Cn1ccnn1)Nc1c(N2CCCC2)cccc1N1CCCC1 | 1217265 | [O][=C][Branch1][=Branch2][C][N][C][=C][N][=N][Ring1][Branch1][N][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Ring1][O][N][C][C][C][C][Ring1][Branch1] | c14c5cccc16.n17ccnn1.N15CCCC1.N16CCCC1.O=C3C7.N34 |
COc1cccc(NC(=O)COC(=O)c2ccc(OC)c(N)c2)c1 | 1624574 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][N][=C][Ring1][=Branch2][=C][Ring2][Ring1][=Branch1] | c19ccc7c(N)c1.c16cccc8c1.C4(=O)C5.C39=O.CO6.N48.O35.O7C |
CC(C)c1cc(C(=O)N2CCOCC(CO)C2)c(O)c(C(C)C)c1 | 1153960 | [C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][C][Branch1][Ring1][C][O][C][Ring1][=Branch2][=C][Branch1][C][O][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch1] | c16cc4c(O)c7c1.N13CCOCC5C1.CC6C.C34=O.C7(C)C.C5O |
CC(C)(C)n1ncc(C(=O)N2CCCn3ncnc32)c1C(F)(F)F | 985054 | [C][C][Branch1][C][C][Branch1][C][C][N][N][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][N][N][=C][N][=C][Ring1][Branch1][Ring1][=Branch2][=C][Ring1][S][C][Branch1][C][F][Branch1][C][F][F] | N14CCCn2ncnc21.n16ncc5c17.CC6(C)C.C7(F)(F)F.C45=O |
CC(=O)N1CCN(C(C)c2sc(-c3cccnc3)nc2C)CC1 | 1241263 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch1][C][Branch1][C][C][C][S][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][C][C][Ring2][Ring1][Ring2] | N14CCN5CC1.c16sc7nc1C.c17cccnc1.CC4=O.C56C |
Cc1ccc(C(N)=O)cc1NC(=O)Cn1cncn1 | 700415 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][C][=N][C][=N][Ring1][Branch1] | Cc1ccc4cc13.n15cncn1.C2(=O)C5.C4(N)=O.N23 |
COCc1ccc(CNC(=O)CCNC(N)=O)cc1 | 575556 | [C][O][C][C][=C][C][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][N][C][Branch1][C][N][=O][C][=C][Ring1][S] | c17ccc8cc1.C2(=O)CC6.C3(N)=O.CO4.C47.C58.N25.N36 |
CC(CCCO)NC(=O)NC(c1ccccc1)C1CCC1 | 1730381 | [C][C][Branch1][Branch1][C][C][C][O][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][Ring2] | CC4CCCO.c17ccccc1.C16CCC1.C23=O.C567.N24.N35 |
CCNC(=O)c1cc(NC(C)=O)cc(NC(C)=O)c1 | 236329 | [C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][=C] | c18cc6cc7c1.C28=O.C3(C)=O.C4(C)=O.CC5.N25.N36.N47 |
CC(C)(C)NC(=O)c1onc(-c2ccccn2)c1N | 1133834 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Ring1][O][N] | c15onc6c1N.c16ccccn1.CC4(C)C.C35=O.N34 |
CC1Cc2cccc3c(=O)c(C(=O)NC(C)(C)C)cn1c23 | 460967 | [C][C][C][C][=C][C][=C][C][C][=Branch1][C][=O][C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][N][Ring2][Ring1][Ring1][C][Ring2][Ring1][C][=Ring1][=C] | CC1Cc2cccc3c(=O)c6cn1c23.C5(C)(C)C.C46=O.N45 |
CC(C)CCNC(=O)C1(C)CCC(=O)N1Cc1ccc(F)cc1 | 348041 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C14(C)CCC(=O)N15.c16ccc(F)cc1.CC(C)CC3.C24=O.N23.C56 |
CC(C)c1cc(C(=O)NCCCn2ccnc2)no1 | 252721 | [C][C][Branch1][C][C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1][=N][O][Ring1][S] | c17cc5no1.n16ccnc1.C4CC6.CC7C.C35=O.N34 |
Cc1cc(C)n(CC(C)CNC(=O)N2CCCC2)n1 | 1654093 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][=Ring2][Ring1][C] | Cc1cc(C)n6n1.C6C(C)C5.N14CCCC1.C34=O.N35 |
CC(NC(N)=O)C(=O)NC(C)c1ccc(Cl)c(Cl)c1 | 565724 | [C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c16ccc(Cl)c(Cl)c1.CC4C3=O.C2(N)=O.C56C.N24.N35 |
COc1cc(C(=O)N(C)Cc2nc(-c3ccccn3)no2)ccn1 | 1407265 | [C][O][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][=C][C][=N][Ring2][Ring1][=Branch1] | c15cc7ccn1.c18nc9no1.c19ccccn1.C47=O.N46C.CO5.C68 |
COC(=O)C(C)n1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O | 85404 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=N][C][=C][Branch1][P][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][S][=O] | n14cnc2c(cnn25)c1=O.c15ccc(Cl)cc1.C3(=O)C4C.CO3 |
O=C(c1cnn(-c2cccc(F)c2)c1C(F)(F)F)N1CCCC1 | 466141 | [O][=C][Branch2][Ring1][=N][C][C][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Ring1][N][C][Branch1][C][F][Branch1][C][F][F][N][C][C][C][C][Ring1][Branch1] | c14cnn6c15.c16cccc(F)c1.N13CCCC1.C5(F)(F)F.O=C34 |
C=CCNC(=O)C(C(C)C)n1nnc(-c2ccccc2)n1 | 734450 | [C][=C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] | C3(=O)C5C(C)C.n15nnc6n1.c16ccccc1.C=CC4.N34 |
CCOC(=O)c1noc2ncnc(N(C)c3ccc(C)c(C)c3)c12 | 345459 | [C][C][O][C][=Branch1][C][=O][C][=N][O][C][=N][C][=N][C][Branch2][Ring1][Ring1][N][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring1][Ring1][S] | c18noc2ncnc6c12.c17ccc(C)c(C)c1.C48=O.N67C.CC5.O45 |
O=C(Nc1ccc(F)cc1)c1nc2cc(F)ccc2s1 | 1706787 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | c15nc2cc(F)ccc2s1.c14ccc(F)cc1.O=C35.N34 |
O=C(c1ccc(=O)[nH]c1)N(C1CCCCC1)C1CC1 | 1652199 | [O][=C][Branch1][N][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c15ccc(=O)[nH]c1.C13CCCCC1.O=C25.N234.C14CC1 |
CCN1CC2(CCCCN2C(=O)c2cnn3cccnc23)CC1=O | 1927124 | [C][C][N][C][C][Branch2][Ring1][=Branch2][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=N][N][C][=C][C][=N][C][=Ring1][=Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][=O] | N16CC2(CCCCN24)CC1=O.c15cnn2cccnc12.C45=O.CC6 |
O=C(Cc1ccsc1)N1CCc2c([nH]c3ccnn3c2=O)C1 | 1574118 | [O][=C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][C][C][C][=C][Branch1][=N][NH1][C][=C][C][=N][N][Ring1][Branch1][C][Ring1][=Branch2][=O][C][Ring1][=C] | N14CCc2c([nH]c3ccnn3c2=O)C1.c15ccsc1.O=C4C5 |
COc1cc(CNC(=O)NC2CCCCC2C)ccn1 | 636049 | [C][O][C][=C][C][Branch1][P][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=N][Ring2][Ring1][C] | c15cc8ccn1.C17CCCCC1C.C34=O.CO5.C68.N36.N47 |
COC(=O)c1cc2n(n1)CCN(c1nc(OC)cc(OC)n1)C2 | 881000 | [C][O][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][N][Branch1][P][C][=N][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=N][Ring1][#Branch2][C][Ring1][P] | c17cc2n(n1)CCN6C2.c16nc4cc5n1.C37=O.CO3.O4C.O5C |
Cc1ccc(CN(C(=O)Cn2nc(C)nc2C)C2CC2)cc1 | 1234281 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][Branch1][P][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Branch1] | Cc1ccc7cc1.n16nc(C)nc1C.C3(=O)C6.N345.C15CC1.C47 |
O=C(C(O)c1ccccc1)N1CCc2ccccc2C1 | 787404 | [O][=C][Branch1][=N][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | N13CCc2ccccc2C1.c14ccccc1.O=C3C4O |
COC(=O)c1ccc(Cl)c(S(=O)(=O)NC(C)C(C)C)c1 | 363386 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][C][C][=C][Ring1][S] | c15ccc(Cl)c(S4(=O)=O)c1.C3(C)C(C)C.C25=O.CO2.N34 |
Cc1ccc(C(=O)Nc2ccccc2-c2nc(-c3ccco3)no2)cn1 | 356819 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][O][Ring1][#Branch2][C][=N][Ring2][Ring1][=Branch2] | Cc1ccc6cn1.c15ccccc18.c18nc7no1.c17ccco1.C46=O.N45 |
O=C(Cc1noc(-c2cccc3[nH]ccc23)n1)NC1CCCC1 | 1730703 | [O][=C][Branch2][Ring1][Branch2][C][C][=N][O][C][Branch1][=C][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][=N][Ring1][=C][N][C][C][C][C][C][Ring1][Branch1] | c17cccc2[nH]ccc12.c16noc7n1.C15CCCC1.O=C4C6.N45 |
Cc1nc(-c2ccccn2)sc1C(=O)Cc1ccccc1 | 1259554 | [C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][S][C][=Ring1][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nc5sc13.c15ccccn1.c14ccccc1.C3(=O)C4 |
CC(C)CNC(=O)c1ccccc1NCC(=O)Nc1ccccc1 | 736247 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18ccccc16.c17ccccc1.CC(C)C4.C5C3=O.C28=O.N24.N56.N37 |
COc1cncc(C(=O)Nc2ccccc2C(F)(F)F)c1 | 858246 | [C][O][C][=C][N][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][Ring1] | c14cncc6c1.c15ccccc17.C7(F)(F)F.C36=O.CO4.N35 |
CCN(C(=O)c1ccc(Cn2cc(Br)cn2)o1)C1CC1 | 889270 | [C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][O][Ring1][N][C][C][C][Ring1][Ring1] | c16ccc8o1.n17cc(Br)cn1.N345.C36=O.C15CC1.CC4.C78 |
O=C(Nc1ccccn1)C(Cc1ccccc1)n1cnnn1 | 563824 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1] | O=C2C4C5.c13ccccn1.c15ccccc1.n14cnnn1.N23 |
CCCn1nnnc1COc1ccc(Cl)cc1Cl | 1043691 | [C][C][C][N][N][=N][N][=C][Ring1][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c13ccc(Cl)cc1Cl.n14nnnc15.CCC4.C25.O23 |
CC(=O)NCCCN(C)C(=O)C(C)Cc1ccccc1F | 1183244 | [C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16ccccc1F.C3(=O)C(C)C6.C4CC5.CC2=O.N35C.N24 |
NC(=O)c1nn(CC(O)c2ccc(F)cc2)c(=O)c2ccccc12 | 378375 | [N][C][=Branch1][C][=O][C][=N][N][Branch1][P][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1] | c13nn4c(=O)c2ccccc12.c15ccc(F)cc1.C4C5O.NC3=O |
Cc1cc(C)c(S(=O)(=O)Oc2ccccn2)c(C)c1 | 130662 | [C][C][=C][C][Branch1][C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][C] | Cc1cc(C)c(S(=O)(=O)O3)c(C)c1.c13ccccn1 |
Cc1ccc2oc(C(=O)N3CCNC(=O)CC3)cc2c1 | 823076 | [C][C][=C][C][=C][O][C][Branch1][P][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][Ring1][Branch2][=C][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | Cc1ccc2oc5cc2c1.N14CCNC(=O)CC1.C45=O |
Cc1ccc(-c2nnn(CC(=O)N(C)Cc3ccccn3)n2)cc1 | 1578742 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][N][=N][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=Ring1][P][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc8cc1.c18nnn6n1.c17ccccn1.C6C4=O.N45C.C57 |
O=C(c1ccccc1-n1cccc1)N1CCOC(c2ccccc2)C1 | 336175 | [O][=C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Ring1][Branch1][N][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | c14ccccc15.N13CCOC6C1.c16ccccc1.n15cccc1.O=C34 |
COc1ccc(-c2csc(CCO)n2)cc1OC | 1808889 | [C][O][C][=C][C][=C][Branch1][=N][C][=C][S][C][Branch1][Ring2][C][C][O][=N][Ring1][Branch2][C][=C][Ring1][=C][O][C] | c13ccc6cc14.c16csc5n1.C5CO.CO3.O4C |
Cc1cnc(NC(=O)CN2C(=O)C(C)Oc3ccccc32)s1 | 265486 | [C][C][=C][N][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][S][Ring2][Ring1][Branch1] | C4(=O)CN1C(=O)C(C)Oc2ccccc21.Cc1cnc5s1.N45 |
Cc1nc(C)c(C(=O)OCc2nc3ccccc3o2)s1 | 1622800 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][S][Ring2][Ring1][Ring1] | c17nc2ccccc2o1.Cc1nc(C)c6s1.C46=O.O45.C57 |
CC1(CCc2ccc(O)cc2)Nc2ccccc2C(=O)N1C1CC1 | 563535 | [C][C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C][C][C][Ring1][Ring1] | CC13Nc2ccccc2C(=O)N15.c14ccc(O)cc1.C3C4.C15CC1 |
Cc1ccc(CCN2Cc3nc(N4CCOCC4)ncc3C2=O)cc1 | 1828835 | [C][C][=C][C][=C][Branch2][Ring1][O][C][C][N][C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][Ring1][#C][=O][C][=C][Ring2][Ring1][Branch2] | N16Cc2nc5ncc2C1=O.Cc1ccc7cc1.N15CCOCC1.C7C6 |
CCC(C)c1cc(C(=O)N2CC(=O)Nc3ccccc32)on1 | 1457159 | [C][C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][O][N][=Ring2][Ring1][C] | N14CC(=O)Nc2ccccc21.c16cc5on1.CCC6C.C45=O |
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