SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COC(=O)c1cc(NCc2cccnc2)ccc1C | 1262480 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][=C][C] | c16cc5ccc1C.c17cccnc1.C36=O.CO3.N45.C47 |
CCNS(=O)(=O)c1ccc2c(c1)N(C(C)=O)CC(C(C)C)O2 | 1071070 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Branch1][=Branch1][C][Branch1][C][C][C][O][Ring1][=N] | S5(=O)(=O)c1ccc2c(c1)N3CC6O2.C3(C)=O.C6(C)C.CC4.N45 |
Cc1cnc(NC(=O)NCC(C)(O)c2ccsc2)s1 | 1020355 | [C][C][=C][N][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][O][C][C][=C][S][C][=Ring1][Branch1][S][Ring2][Ring1][C] | Cc1cnc6s1.C5C7(C)O.c17ccsc1.C34=O.N36.N45 |
CCNC(=O)CS(=O)(=O)c1nnc(-c2ccccc2C)n1CC | 1232765 | [C][C][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][N][C][C] | C3(=O)CS(=O)(=O)c1nnc6n15.c16ccccc1C.CC4.N34.C5C |
NC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1 | 106128 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][O][Ring1][#C] | c15cccc4c1.c13ccc5o1.C4(F)(F)F.NC3=O |
Cc1cc(C(=O)N2CCCC2C(F)(F)F)c(=O)[nH]c1C | 1404462 | [C][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][NH1][C][=Ring2][Ring1][C][C] | Cc1cc4c(=O)[nH]c1C.N13CCCC15.C5(F)(F)F.C34=O |
CCc1cc(C)c(C(=O)N2CCc3cc(F)ccc3C2)o1 | 1419702 | [C][C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O][O][Ring2][Ring1][Ring1] | N14CCc2cc(F)ccc2C1.c16cc(C)c5o1.C45=O.CC6 |
Cc1nc(C)c(COC(=O)C(c2ccccc2)N2CCCC2)s1 | 1450830 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][S][Ring2][Ring1][=Branch1] | Cc1nc(C)c6s1.c17ccccc1.C3(=O)C57.N15CCCC1.C46.O34 |
Cc1nc(-c2cccc(Cl)c2)sc1C(=O)N(C)CC(N)=O | 625143 | [C][C][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][C][=Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][N][=O] | Cc1nc6sc15.c16cccc(Cl)c1.C4C(N)=O.C35=O.N34C |
Cc1ccc(CC(=O)N(Cc2ccncc2)Cc2cccnc2)s1 | 1695233 | [C][C][=C][C][=C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring2][Ring1][#Branch1] | Cc1ccc6s1.c17ccncc1.c18cccnc1.C6C3=O.N345.C47.C58 |
Cc1cc2n(n1)CCC(=O)N2C(C)C(=O)NCCC(C)C | 280353 | [C][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C] | Cc1cc2n(n1)CCC(=O)N2C(C)C3=O.C4CC(C)C.N34 |
COC(=O)Nc1ccc(NC(=O)NC(C)c2ccncc2)cc1 | 1223391 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c18ccc9cc1.c1%10ccncc1.C34=O.C56=O.C7%10C.CO3.N48.N59.N67 |
CCc1sc(C(=O)N(CC)CCC(=O)OC)cc1C | 1640104 | [C][C][C][S][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][C][=Branch1][C][=O][O][C][=C][C][=Ring1][S][C] | c17sc6cc1C.C5CC2=O.C36=O.N345.CC7.C4C.O2C |
N#Cc1nnn(-c2cccc3c(O)cccc23)c1C1CCCO1 | 839222 | [N][#C][C][N][=N][N][Branch2][Ring1][C][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][O][Ring1][#Branch1][C][=Ring1][S][C][C][C][C][O][Ring1][Branch1] | c14cccc2c(O)cccc12.N#Cc1nnn4c15.C15CCCO1 |
O=C(Cn1ncc(=O)c2ccccc21)N1CCCC(n2cccn2)C1 | 892941 | [O][=C][Branch2][Ring1][Ring1][C][N][N][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][C][C][C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][O] | n14ncc(=O)c2ccccc21.N13CCCC5C1.n15cccn1.O=C3C4 |
O=C1CC2(CCN(C(=O)CCCc3ccc(F)cc3)CC2)CN1 | 889302 | [O][=C][C][C][Branch2][Ring1][=C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C][C][N][Ring2][Ring1][=Branch1] | O=C1CC2(CCN4CC2)CN1.c15ccc(F)cc1.C4(=O)CCC5 |
CCCc1n[nH]c(C2CN(C(=O)c3ccc(=O)n(C)c3)CCO2)n1 | 1105211 | [C][C][C][C][=N][NH1][C][Branch2][Ring1][=C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][Branch2][C][C][O][Ring1][S][=N][Ring2][Ring1][Branch1] | c15ccc(=O)n(C)c1.C17CN4CCO1.c16n[nH]c7n1.CCC6.C45=O |
CN(C(=O)c1cncc(Br)c1)c1ccc(F)c(F)c1 | 668223 | [C][N][Branch1][S][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c13ccc(F)c(F)c1.c14cncc(Br)c1.CN23.C24=O |
Cc1nc(-c2cccs2)sc1CNC(=O)c1ccc(=O)n(C)n1 | 1521491 | [C][C][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][S][C][=Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][Branch2] | c15ccc(=O)n(C)n1.Cc1nc7sc16.c17cccs1.C35=O.C46.N34 |
Cc1ccc(CN(C)C(=O)C2CC(=O)N(Cc3cccnc3)C2)s1 | 1472607 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=N][S][Ring2][Ring1][#Branch1] | C16CC(=O)N7C1.Cc1ccc8s1.c19cccnc1.N45C.C46=O.C58.C79 |
CC(=O)c1cc2c(Br)cccc2n1C | 1124121 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C] | c13cc2c(Br)cccc2n1C.CC3=O |
Cc1cc(C)n(-c2cc(Oc3ccccc3)ncn2)n1 | 24101 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring2][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=N][Ring1][=N][N][=Ring2][Ring1][Ring1] | Cc1cc(C)n6n1.c16cc4ncn1.c15ccccc1.O45 |
Cc1cc(C)cc(C(=O)NCc2cc3ccccn3n2)c1 | 1524390 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][=C][Ring2][Ring1][Ring2] | c17cc2ccccn2n1.Cc1cc6cc(C)c1.C46=O.N45.C57 |
NC(=O)c1cccc(NC(=O)c2csc(-c3ccccc3)n2)c1 | 200606 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][=C][Ring2][Ring1][Ring2] | c17cccc5c1.c16csc8n1.c18ccccc1.NC7=O.C46=O.N45 |
COCCN(Cc1ccc(C#N)cc1)C(=O)c1ccc(OC)cc1 | 1070391 | [C][O][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c18ccc(C#N)cc1.c17ccc4cc1.C3C5.N256.C27=O.CO3.C68.O4C |
CCC(=O)N(CC)CC(=O)Nc1cccc(OC)c1 | 471216 | [C][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] | c17cccc4c1.CCC2=O.C6C3=O.N256.C5C.N37.O4C |
CN1CCN(S(=O)(=O)c2ccc3c(c2)NCC(C)(C)O3)CC1 | 560839 | [C][N][C][C][N][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][C][C][Ring2][Ring1][Branch1] | S4(=O)(=O)c1ccc2c(c1)NCC(C)(C)O2.CN1CCN4CC1 |
O=C(COc1ccc(F)cc1)Nc1ccc(CN2CCCC2=O)cc1 | 1223798 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][=N] | c15ccc(F)cc1.c16ccc8cc1.N17CCCC1=O.O=C3C4.O45.N36.C78 |
Cc1cc(C)nc(NCC(c2ccc(C)o2)N2CCOCC2)n1 | 1544448 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Branch2][N][C][C][Branch1][O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | Cc1cc(C)nc5n1.c16ccc(C)o1.N14CCOCC1.C3C46.N35 |
COC(=O)NC(C)(C)C(=O)N1CC=C(c2ccccc2Cl)CC1 | 1744092 | [C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=N] | N15CC=C(c2ccccc2Cl)CC1.C6(C)(C)C5=O.C34=O.CO3.N46 |
CC(=O)c1cnc2c(-c3ccc(C)cc3)c(C)nn2c1C | 1800890 | [C][C][=Branch1][C][=O][C][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][=N][N][Ring1][=N][C][=Ring1][P][C] | c14cnc2c5c(C)nn2c1C.c15ccc(C)cc1.CC4=O |
CC(=O)NC(C)C(=O)Nc1ccccc1OCC(F)(F)F | 1050490 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F] | c17ccccc15.C6(C)C3=O.C4C(F)(F)F.CC2=O.N26.N37.O45 |
CC(OC(=O)c1ccc(COc2ccccc2)cc1)C(N)=O | 112111 | [C][C][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][Branch1][C][N][=O] | c17ccc8cc1.c16ccccc1.CC4C(N)=O.C37=O.O34.C58.O56 |
CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1C | 1587348 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][Branch1][C][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][=C][Ring1][=N][C] | c16c(C)nc(C)c7c1C.C26=O.C37=O.CC4.O24.O35.C5C |
COc1cc(CNc2nnc(C)s2)ccc1O | 1261515 | [C][O][C][=C][C][Branch1][=N][C][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][=C][C][=C][Ring1][=C][O] | c13cc6ccc1O.c15nnc(C)s1.CO3.C46.N45 |
O=C(CCc1nc2ncccc2[nH]1)Nc1ccc2nccnc2c1 | 1227532 | [O][=C][Branch1][S][C][C][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c14ccc2nccnc2c1.c15nc2ncccc2[nH]1.O=C3CC5.N34 |
COC(=O)N1CCN(C(=O)c2cccc(C)c2C)CC1 | 682869 | [C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][Ring1][S] | c16cccc(C)c1C.N14CCN5CC1.C34=O.C56=O.CO3 |
CC(C)Cn1cncc1CNC(=O)c1cc(-c2ccccc2O)n[nH]1 | 1406107 | [C][C][Branch1][C][C][C][N][C][=N][C][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=N][NH1][Ring1][N] | c18ccccc1O.n16cncc17.c15cc8n[nH]1.CC(C)C6.C35=O.C47.N34 |
CCN(CC)C(=O)CCn1c(-c2ccc(C)nc2)cc2cccnc21 | 307839 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][N][C][Branch1][N][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][S] | n16c7cc2cccnc21.c17ccc(C)nc1.C3(=O)CC6.N345.CC4.C5C |
CNC(=O)c1cc(NC(=O)NC2CCCC2)ccc1Cl | 637181 | [C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][#C][Cl] | c18cc6ccc1Cl.C17CCCC1.C38=O.C45=O.CN3.N46.N57 |
O=C(c1scnc1C1CC1)N1CCC(c2ccc(O)cc2)CC1 | 1341476 | [O][=C][Branch1][=N][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][N][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | N13CCC6CC1.c16ccc(O)cc1.c14scnc15.O=C34.C15CC1 |
NC(=O)C1Cc2ccccc2CN1C(=O)CCC(=O)c1cccs1 | 1718167 | [N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | C14Cc2ccccc2CN13.C3(=O)CCC5=O.c15cccs1.NC4=O |
COCC(=O)NCCN1CCN(C(=O)c2ccsc2)CC1 | 593992 | [C][O][C][C][=Branch1][C][=O][N][C][C][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][=N] | N17CCN4CC1.c18ccsc1.C5C3=O.C6C7.C48=O.CO5.N36 |
CC(C)(C)c1ccc(SCC(=O)N2CCCS2(=O)=O)cc1 | 948610 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][C][=C][Ring1][P] | c15ccc6cc1.N13CCCS1(=O)=O.CC5(C)C.C4C3=O.S46 |
O=C(Nc1ccc(-n2ccnc2)nc1)c1ccc(F)cc1F | 397806 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c15ccc(F)cc1F.c14ccc6nc1.n16ccnc1.O=C35.N34 |
CC(O)(c1cncc(F)c1)c1ccccc1Cl | 701958 | [C][C][Branch1][C][O][Branch1][N][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c12cncc(F)c1.c13ccccc1Cl.CC23O |
N#CC1CN(C(=O)Nc2ccc3c(c2)COC3)CCO1 | 1426782 | [N][#C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][C][C][O][Ring2][Ring1][C] | c16ccc2c(c1)COC2.N#CC1CN4CCO1.C45=O.N56 |
CC(=O)c1ccc(C(=O)N2CCOCC2C#N)cc1 | 1238393 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][#N][C][=C][Ring1][S] | N13CCOCC1C#N.c14ccc5cc1.CC4=O.C35=O |
O=C(NC1c2ccccc2CC1O)c1cccc(Cl)c1Cl | 565902 | [O][=C][Branch1][S][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] | N3C1c2ccccc2CC1O.c14cccc(Cl)c1Cl.O=C34 |
Cn1nnc2c(SCC(=O)N3CCOCC3)ncnc21 | 253427 | [C][N][N][=N][C][=C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][N][=C][N][=C][Ring1][S][Ring2][Ring1][Ring1] | Cn1nnc2c6ncnc21.N14CCOCC1.C5C4=O.S56 |
CC(C)C(NC(=O)CCC(=O)N1CCOCC1)c1ccccc1 | 587043 | [C][C][Branch1][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)CCC3=O.N13CCOCC1.c15ccccc1.CC(C)C45.N24 |
CCn1cc(NC(=O)c2ccc(Br)cn2)ccc1=O | 834823 | [C][C][N][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][=C][C][Ring1][S][=O] | n16cc4ccc1=O.c15ccc(Br)cn1.C35=O.CC6.N34 |
COc1ccc(C(=O)CNc2nnc(C)s2)cc1OC | 1096442 | [C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][C][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][Ring1][S][O][C] | c13ccc7cc14.c16nnc(C)s1.C7(=O)C5.CO3.N56.O4C |
CN(CCc1ccc(F)cc1)C(=O)c1cccc(N(C)C)c1 | 894508 | [C][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2] | c16ccc(F)cc1.c15cccc4c1.CN23.C3C6.C25=O.N4(C)C |
COc1ccc(OCCC(=O)NCc2ccc(C)s2)cc1 | 1834593 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c15ccc6cc1.c18ccc(C)s1.C4CC3=O.CO5.O46.N37.C78 |
Cn1cc(Br)cc1C(=O)NCCc1nc2ccccc2[nH]1 | 1635389 | [C][N][C][=C][Branch1][C][Br][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c16nc2ccccc2[nH]1.Cn1cc(Br)cc15.C35=O.C4C6.N34 |
COCCN1CC(C(=O)Nc2ccc(Cl)c(F)c2)CC1=O | 675375 | [C][O][C][C][N][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring1][S][=O] | c15ccc(Cl)c(F)c1.N17CC6CC1=O.C4C7.C36=O.CO4.N35 |
COc1ccc(OCCCNC(=O)c2ccc(=O)n(C)c2)cc1 | 1575811 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][Branch2][C][=C][Ring2][Ring1][Branch1] | c18ccc(=O)n(C)c1.c15ccc6cc1.C4CC7.C38=O.CO5.O46.N37 |
CCCN1CCCC2(CCN(C(=O)c3c(C)cc(=O)[nH]c3C)C2)C1=O | 1405166 | [C][C][C][N][C][C][C][C][Branch2][Ring1][=N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][Branch1][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][Branch2][C][C][Ring1][S][C][Ring2][Ring1][Branch1][=O] | N16CCCC2(CCN4C2)C1=O.c15c(C)cc(=O)[nH]c1C.CCC6.C45=O |
N#Cc1cccc(OCc2ccoc2C(=O)C(C#N)c2ccccn2)c1 | 988588 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][O][O][C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Branch2] | N#Cc1cccc4c1.c17ccoc15.C5(=O)C6C#N.c16ccccn1.O34.C37 |
CCc1ccc(NC(=O)C2CC(=O)N(C(C)C)C2)cc1 | 39767 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c17ccc4cc1.C15CC(=O)N6C1.C35=O.C6(C)C.CC7.N34 |
CC(=O)c1c(C)nn(-c2ccc(OC(C)C(N)=O)cc2)c1C | 888755 | [C][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][Branch1][C][C][C][Branch1][C][N][=O][C][=C][Ring1][N][C][=Ring2][Ring1][C][C] | c15c(C)nn6c1C.c16ccc4cc1.C3(C)C(N)=O.CC5=O.O34 |
Cc1ccc(C(=O)NC(C)COC2CCOC2)c(O)c1 | 1219077 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][O][C][C][C][O][C][Ring1][Branch1][C][Branch1][C][O][=C][Ring2][Ring1][Ring1] | Cc1ccc7c(O)c1.C15CCOC1.C6(C)C4.C37=O.N36.O45 |
O=C1CN(C(=O)COCCOc2ccccc2)CCN1 | 603012 | [O][=C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring2][Ring1][Ring1] | O=C1CN3CCN1.c17ccccc1.C3(=O)C4.C5C6.O45.O67 |
COc1ccc2nc(Nc3nc(=O)c4ccccc4[nH]3)nc(C)c2c1 | 1793886 | [C][O][C][=C][C][=C][N][=C][Branch2][Ring1][Ring1][N][C][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O][N][=C][Branch1][C][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | c15ccc2nc6nc(C)c2c1.c17nc(=O)c2ccccc2[nH]1.CO5.N67 |
Cc1cc(C2CCCN2C(=O)CCCNc2ncccn2)no1 | 702668 | [C][C][=C][C][Branch2][Ring1][Branch2][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring2][Ring1][=Branch1] | Cc1cc6no1.C16CCCN13.C3(=O)CCC4.c15ncccn1.N45 |
Cc1cc(NC(=O)c2ccco2)nc2c1c(=O)oc1ccccc12 | 1763811 | [C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=N][C][=C][Ring1][=C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | Cc1cc4nc2c1c(=O)oc1ccccc12.c15ccco1.C35=O.N34 |
COCC(C)NC(=O)Nc1cccc(OCC(F)(F)F)c1C | 946969 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N][C] | c18cccc6c1C.C5C(F)(F)F.C4C7C.C23=O.CO4.N27.N38.O56 |
O=C(CCn1nc(-c2cccs2)oc1=O)Nc1nccs1 | 242526 | [O][=C][Branch2][Ring1][Ring2][C][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][C][Ring1][#Branch2][=O][N][C][=N][C][=C][S][Ring1][Branch1] | n15nc6oc1=O.O=C3CC5.c16cccs1.c14nccs1.N34 |
COCCn1cc(NC(=O)C2CCCC2)ccc1=O | 530957 | [C][O][C][C][N][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=C][C][Ring1][=C][=O] | n17cc5ccc1=O.C16CCCC1.C4C7.C36=O.CO4.N35 |
Cc1ccc(N2CCN(C(=O)CCC3CCCCC3)CC2)nn1 | 912266 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][S][N][=N][Ring2][Ring1][=Branch1] | Cc1ccc5nn1.N15CCN4CC1.C16CCCCC1.C4(=O)CC6 |
CC(=O)c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1 | 58126 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c17ccc5cc1.c16ccc(F)cc1.C4C3=O.CC7=O.O45.N36 |
CCOC(=O)c1nc2sc(-c3ccc(F)cc3)nn2c1CO | 844723 | [C][C][O][C][=Branch1][C][=O][C][N][=C][S][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][N][Ring1][N][C][=Ring1][#C][C][O] | c16nc2sc8nn2c17.c18ccc(F)cc1.C46=O.CC5.O45.C7O |
CN(Cc1ccncc1)C(=O)C1CC(=O)N(CCc2ccccc2)C1 | 616043 | [C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C] | C15CC(=O)N6C1.c17ccncc1.c18ccccc1.CN34.C35=O.C6C8.C47 |
CCNC(=O)Cc1c(C)nc2nc(SC)nn2c1C | 637848 | [C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][C][=N][C][Branch1][Ring1][S][C][=N][N][Ring1][#Branch1][C][=Ring1][N][C] | c15c(C)nc2nc6nn2c1C.C3(=O)C5.CC4.N34.S6C |
COc1ccc(NC(=O)CNc2ccccc2)cc1OC | 1630180 | [C][O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][O][C] | c14ccc7cc15.c18ccccc1.C3(=O)C6.CO4.N37.N68.O5C |
O=S(=O)(NCc1ccco1)c1ccc(Cl)cc1C(F)(F)F | 128185 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F] | O=S3(=O)c1ccc(Cl)cc15.c14ccco1.C5(F)(F)F.N23.C24 |
O=C(CSc1ccccc1F)Nc1ccc(Cl)cn1 | 77390 | [O][=C][Branch1][N][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] | c15ccccc1F.c14ccc(Cl)cn1.O=C2C3.S35.N24 |
Cc1cc(=O)c2cccc(F)c2n1CC(=O)Nc1ccc(F)cc1F | 516039 | [C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Ring1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | Cc1cc(=O)c2cccc(F)c2n15.c14ccc(F)cc1F.C5C3=O.N34 |
Cc1ccc(NC(=O)N(C)CCOCC2CC2)cc1F | 1309385 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][C][F] | Cc1ccc8cc1F.C34=O.N47C.C7C5.C19CC1.N38.O56.C69 |
Cc1cccc(NC(=O)c2cnc(-c3ccco3)nc2N)n1 | 1140483 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][=C][Ring1][O][N][=N][Ring2][Ring1][Branch1] | c16cnc7nc1N.Cc1cccc5n1.c17ccco1.C46=O.N45 |
O=C(Cc1ccc(Cl)cc1)c1ccc(O)cc1O | 2957 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O] | c12ccc(O)cc1O.c13ccc(Cl)cc1.O=C2C3 |
C=CCn1nc(C(=O)N(C)C)c2c1CCC(NCc1ccc(C)o1)C2 | 333883 | [C][=C][C][N][N][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][C][C][Branch1][=N][N][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][Ring1][=C] | n17nc6c2c1CCC5C2.c18ccc(C)o1.C=CC7.C36=O.N3(C)C.N45.C48 |
COc1ccccc1S(=O)(=O)CC(=O)Nc1c(C)cccc1C | 888016 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C] | c13ccccc1S(=O)(=O)CC2=O.c14c(C)cccc1C.CO3.N24 |
COc1ccc(C(=O)Nc2cnc3c(cnn3C(C)C)c2)cc1 | 245251 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][N][=C][C][Branch1][O][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][=C][Ring1][N][C][=C][Ring2][Ring1][Branch1] | c16cnc2c(cnn28)c1.c15ccc7cc1.C47=O.C8(C)C.CO5.N46 |
CCC(CC)NC(=O)CSc1nc(C)c(C)c(C)c1C#N | 108571 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][=Branch2][C][#N] | c15nc(C)c(C)c(C)c1C#N.CCC3CC.C2(=O)C4.N23.S45 |
CC(C)CNC(=O)N1CCCC(CC(=O)N2C(C)COCC2C)C1 | 1182852 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][O][C][C][Ring1][#Branch1][C][C][Ring1][P] | N15C(C)COCC1C.N14CCCC7C1.CC(C)C6.C7C5=O.C34=O.N36 |
NC(=O)CC1CCN(C(=O)c2csc(-c3ccsc3)n2)CC1 | 686724 | [N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][S][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][#Branch2][C][C][Ring2][Ring1][C] | C16CCN4CC1.c15csc7n1.c17ccsc1.NC(=O)C6.C45=O |
COCCn1cc(NC(=O)c2cc(Cl)cc3cccnc23)cn1 | 1163525 | [C][O][C][C][N][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1][C][=N][Ring2][Ring1][Ring1] | c17cc(Cl)cc2cccnc12.n18cc6cn1.C5C8.C47=O.CO5.N46 |
CC(C)(C)OC(=O)N1CCCC(CNC(=O)c2ccsc2)C1 | 1921859 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][#C] | N14CCCC9C1.c18ccsc1.CC6(C)C.C34=O.C58=O.O36.C79.N57 |
COC(=O)c1ccc(NC(=O)Cc2ccc(C)s2)cc1 | 667515 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][Ring1][S] | c16ccc5cc1.c17ccc(C)s1.C4(=O)C7.C36=O.CO3.N45 |
Cc1[nH]c(C(=O)NC2CC2)c(C)c1S(=O)(=O)N1CCC(C)CC1 | 1083408 | [C][C][NH1][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Branch1][C][C][C][=Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] | Cc1[nH]c6c(C)c1S4(=O)=O.N14CCC(C)CC1.C36=O.C15CC1.N35 |
COc1cc(C)ccc1OC(=O)c1cccc(N2CCCC2=O)c1 | 1793980 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N] | c14cc(C)ccc15.c16cccc7c1.N17CCCC1=O.C36=O.CO4.O35 |
CC(CNC(=O)c1cc(Cl)ccn1)COCc1ccccc1 | 1541701 | [C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cc(Cl)ccn1.c17ccccc1.CC(C3)C5.C26=O.N25.O34.C47 |
CCn1c(SCC(=O)OC)nnc1-c1ccc(O)cc1 | 28013 | [C][C][N][C][Branch1][=Branch2][S][C][C][=Branch1][C][=O][O][C][=N][N][=C][Ring1][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | n14c5nnc16.c16ccc(O)cc1.C3C2=O.CC4.S35.O2C |
CCNc1ncnc2sc(C(=O)N3CCCCC3C)c(C)c12 | 272399 | [C][C][N][C][=N][C][=N][C][S][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Branch1][C][C][C][Ring2][Ring1][Ring1][=Ring1][#C] | c16ncnc2sc7c(C)c12.N14CCCCC1C.C47=O.CC5.N56 |
Cn1cnc(CNS(=O)(=O)c2cccc(Br)c2)n1 | 1428576 | [C][N][C][=N][C][Branch2][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=N][Ring1][P] | S4(=O)(=O)c1cccc(Br)c1.Cn1cnc5n1.C35.N34 |
O=C(Nc1ccccc1SCC(F)(F)F)c1cn[nH]n1 | 660408 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][Branch1][C][F][Branch1][C][F][F][C][C][=N][NH1][N][=Ring1][Branch1] | c14ccccc16.C3C(F)(F)F.c15cn[nH]n1.O=C25.N24.S36 |
COCCCC(=O)Nc1nnc(-c2ccccc2Cl)s1 | 668256 | [C][O][C][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][S][Ring1][N] | c16ccccc1Cl.C4CCC3=O.c15nnc6s1.CO4.N35 |
CCn1nnc2cc(C(=O)Oc3ccc4c(c3)CCC(=O)N4)ccc21 | 1843192 | [C][C][N][N][=N][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][=C][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][#Branch1] | c16ccc2c(c1)CCC(=O)N2.n18nnc2cc7ccc21.C57=O.CC8.O56 |
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