SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1ccc(-n2c(C)nc3ccccc3c2=O)cc1N | 1248981 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][C][N] | n14c(C)nc2ccccc2c1=O.Cc1ccc4cc1N |
O=C(NCc1cnn2ccccc12)c1ccc2ccccc2c1 | 1148301 | [O][=C][Branch1][S][N][C][C][C][=N][N][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c15ccc2ccccc2c1.c16cnn2ccccc12.O=C35.N34.C46 |
CC(=O)c1ccc(NC(=O)NCC(=O)N2CCCC2)cc1C | 1907829 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][C][C] | c18ccc7cc1C.N15CCCC1.C6C5=O.CC8=O.C34=O.N37.N46 |
O=C(NCCc1ccccn1)Nc1ccc(Oc2cccnc2)nc1 | 1363024 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][=N] | c18ccc5nc1.c19ccccn1.c16cccnc1.O=C34.C7C9.N37.N48.O56 |
CN(C)S(=O)(=O)N1CCCC(C(=O)NCCCc2ccco2)C1 | 1034990 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][P] | CN(C)S(=O)(=O)N1CCCC5C1.c16ccco1.C4CC6.C35=O.N34 |
Cc1cc(NCC(O)c2ccc(F)cc2F)nc(C)n1 | 518626 | [C][C][=C][C][Branch2][Ring1][Ring1][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=N][C][Branch1][C][C][=N][Ring2][Ring1][Ring1] | Cc1cc4nc(C)n1.c15ccc(F)cc1F.C3C5O.N34 |
O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1cccc(F)c1 | 147461 | [O][=C][Branch2][Ring1][Ring2][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c16ccc(Cl)cc1.c15cccc(F)c1.O=C2CCC4.C36=O.N34.N25 |
CC(C)(C)c1ccc2c(c1)CNCC2NC(=O)c1ccncc1 | 1256573 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1] | c15ccc2c(c1)CNCC2N3.c14ccncc1.CC5(C)C.C34=O |
Cc1ccc2nc(C)c(C(=O)NCC(C)(C)N3CCOCC3)cc2c1 | 517287 | [C][C][=C][C][=C][N][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] | Cc1ccc2nc(C)c7cc2c1.N16CCOCC1.C5C6(C)C.C47=O.N45 |
O=C(NC1CCCN(c2ccccc2)C1=O)c1ccc2cc[nH]c2c1 | 1073858 | [O][=C][Branch2][Ring1][Branch1][N][C][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2] | c15ccc2cc[nH]c2c1.C14CCCN6C1=O.c16ccccc1.O=C35.N34 |
O=C(NCc1ccccn1)c1coc(-c2ccccc2)n1 | 1176664 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] | c16ccccn1.c15coc7n1.c17ccccc1.O=C35.N34.C46 |
COc1ccc2[nH]cc(CC(=O)Oc3cccc(C(C)=O)c3)c2c1 | 1216899 | [C][O][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | c15ccc2[nH]cc8c2c1.c16cccc7c1.C8C4=O.C7(C)=O.CO5.O46 |
CC(c1ccc(Cl)cc1Cl)N(C)CC(=O)Nc1nncs1 | 1840466 | [C][C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1] | c16ccc(Cl)cc1Cl.c15nncs1.C4C2=O.CC36.N34C.N25 |
O=C(Cc1c(F)cccc1F)Oc1ccc2ccc(=O)oc2c1 | 1293514 | [O][=C][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O] | c14ccc2ccc(=O)oc2c1.c15c(F)cccc1F.O=C3C5.O34 |
NC(=O)c1ccccc1CSc1ccc(F)cc1N | 487775 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N] | c15ccc(F)cc1N.c13ccccc14.NC3=O.C24.S25 |
CC1Cc2ccccc2N1C(=O)COc1ccc2ccc(=O)oc2c1 | 80957 | [C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O] | c15ccc2ccc(=O)oc2c1.CC1Cc2ccccc2N13.C3(=O)C4.O45 |
CCc1c(C)nn(CCNC(=O)c2cc(-c3ccccc3)on2)c1C | 1238854 | [C][C][C][C][Branch1][C][C][=N][N][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O][C][=Ring2][Ring1][=Branch1][C] | c18c(C)nn7c1C.c16cc9on1.c19ccccc1.C7C5.C46=O.CC8.N45 |
Cc1nn(C)c(C)c1OCC(=O)Nc1ccccc1C(=O)C(C)C | 1320469 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][C][C] | Cc1nn(C)c(C)c14.c15ccccc16.C6(=O)C(C)C.C3C2=O.O34.N25 |
CN(C(=O)COCC1CC1)C1CCc2ccccc2C1 | 1072155 | [C][N][Branch1][=N][C][=Branch1][C][=O][C][O][C][C][C][C][Ring1][Ring1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | C16CCc2ccccc2C1.C3(=O)C4.CN36.C17CC1.O45.C57 |
CC(=O)N1CCCC1C1NCCc2ccc(F)c(F)c21 | 1529696 | [C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][Ring1][N] | N13CCCC1C1NCCc2ccc(F)c(F)c21.CC3=O |
O=C(c1cc(-n2cccn2)ccn1)N(C1CCCC1)C1CCCC1 | 1456708 | [O][=C][Branch2][Ring1][C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][C][=N][Ring1][O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1] | c16cc7ccn1.n17cccn1.C14CCCC1.C15CCCC1.O=C36.N345 |
CN(CC(=O)NCc1ccccc1)c1ccccc1 | 157834 | [C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc1.c15ccccc1.C3C2=O.CN35.N24.C46 |
CC(C)N1C(=O)c2ccccc2NC1c1cccnc1 | 1858540 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1] | N13C(=O)c2ccccc2NC14.c14cccnc1.CC3C |
Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)NC(C)C(C)C)n1 | 206218 | [C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][Ring1][C][#N][C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][C][C][=N][Ring2][Ring1][=Branch1] | Cc1cc5c(C#N)c6n1.C3(C)C(C)C.C5(F)(F)F.C4C2=O.S46.N23 |
Cc1cccc(NC(=O)Nc2cc(N3CCC(C)CC3)ncn2)c1 | 1149008 | [C][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][N][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][=N][Ring1][=N][=C][Ring2][Ring1][#Branch1] | Cc1cccc8c1.c16cc7ncn1.N17CCC(C)CC1.C45=O.N48.N56 |
Cc1cccc(-n2cc(C(=O)Nc3cccc(-c4cn[nH]c4)c3)nn2)c1 | 1914690 | [C][C][=C][C][=C][C][Branch2][Ring2][C][N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=C][Ring1][O][N][=N][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2] | Cc1cccc8c1.c16cccc9c1.n18cc7nn1.c19cn[nH]c1.C57=O.N56 |
CCNS(=O)(=O)c1cc(Cl)ccc1Cl | 115998 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | S3(=O)(=O)c1cc(Cl)ccc1Cl.CC2.N23 |
Cc1nnc2n1CCN(C(=O)c1cc(C(C)C)n(C(C)(C)C)n1)C2 | 938239 | [C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=Ring1][N][C][Ring2][Ring1][Ring2] | Cc1nnc2n1CCN3C2.c14cc6n5n1.C5(C)(C)C.C34=O.C6(C)C |
CCOC(C)c1noc(Cn2c3c(sc2=O)CC(CC)CC3)n1 | 1184051 | [C][C][O][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][=Branch1][C][N][C][=C][Branch1][=Branch1][S][C][Ring1][Branch1][=O][C][C][Branch1][Ring1][C][C][C][C][Ring1][O][=N][Ring2][Ring1][C] | n16c2c(sc1=O)CC9CC2.c17noc8n1.C57C.CC4.O45.C68.C9C |
CCCc1nnc(C(=O)N2CCn3cncc3C2)o1 | 973446 | [C][C][C][C][=N][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][N][C][=N][C][=C][Ring1][Branch1][C][Ring1][=Branch2][O][Ring1][S] | N14CCn2cncc2C1.c16nnc5o1.CCC6.C45=O |
COc1ccc2[nH]cc(CCNc3ncncc3Br)c2c1 | 1220890 | [C][O][C][=C][C][=C][NH1][C][=C][Branch1][=N][C][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][Br][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | c14ccc2[nH]cc7c2c1.c16ncncc1Br.C7C5.CO4.N56 |
CC(C)C(Oc1ccc(F)cc1F)C(=O)NC1CC=CC1 | 1220799 | [C][C][Branch1][C][C][C][Branch1][=C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][N][C][C][C][=C][C][Ring1][Branch1] | c14ccc(F)cc1F.CC(C)C3C2=O.C15CC=CC1.O34.N25 |
CCOCC1CCCN(C(=O)c2coc(-c3ccccc3)n2)C1 | 1182786 | [C][C][O][C][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][Ring2][Ring1][Ring1] | C18CCCN4C1.c17coc9n1.c19ccccc1.C47=O.CC5.O56.C68 |
CCN1CCOc2ccc(NC(=O)c3ccccc3F)cc2C1=O | 199870 | [C][C][N][C][C][O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][S][C][Ring2][Ring1][Branch1][=O] | N17CCOc2ccc5cc2C1=O.c16ccccc1F.C46=O.CC7.N45 |
COCn1nc(C#N)cc1-c1ccc2c(c1)OCO2 | 1884415 | [C][O][C][N][N][=C][Branch1][Ring1][C][#N][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c14ccc2c(c1)OCO2.n13nc(C#N)cc14.COC3 |
CC(C)(C)NC(=O)CSc1nncn1-c1ccccc1 | 76793 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16nncn15.c15ccccc1.CC3(C)C.C2(=O)C4.N23.S46 |
O=C(CCOc1cccc(Cl)c1)N1CCCC(O)C1 | 460608 | [O][=C][Branch1][#C][C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][C][C][Branch1][C][O][C][Ring1][#Branch1] | c14cccc(Cl)c1.N12CCCC(O)C1.O=C2CC3.O34 |
COC(=O)C=C(C)c1sc(C)nc1-c1ccccc1C | 1898677 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | C=3(C)c1sc(C)nc14.c14ccccc1C.C2(=O)C=3.CO2 |
Cn1cc(CNC(=O)N(Cc2ccccc2)Cc2ccco2)cn1 | 750714 | [C][N][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][O][Ring1][Branch1][C][=N][Ring2][Ring1][#Branch1] | Cn1cc9cn1.c1%10ccccc1.c18ccco1.C34=O.N467.C59.N35.C6%10.C78 |
Cc1ccc([S+]([O-])Cc2cccc3ccccc23)nc1 | 1188243 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][S+1][Branch1][C][O-1][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][=C][Ring2][Ring1][Ring1] | Cc1ccc([S+]([O-])C4)nc1.c14cccc2ccccc12 |
O=C(C1CCCN(S(=O)(=O)c2cccs2)C1)N1CCCC1 | 1783604 | [O][=C][Branch2][Ring1][=Branch2][C][C][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][=C][N][C][C][C][C][Ring1][Branch1] | S4(=O)(=O)c1cccs1.C15CCCN4C1.N13CCCC1.O=C35 |
COc1ccc(Cc2nnc(-c3ccc(C)cc3)o2)cc1OC | 101423 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][Ring1][N][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc7cc15.c18ccc(C)cc1.c16nnc8o1.CO4.C67.O5C |
CN(Cc1ccc(O)cc1)C(=O)c1sccc1Br | 654335 | [C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Br] | c15ccc(O)cc1.c14sccc1Br.CN23.C24=O.C35 |
CN(C)C(=O)CN(C)C(=O)C1(c2ccc(Cl)cc2)CCC1 | 1053563 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][O] | c17ccc(Cl)cc1.C167CCC1.C3(=O)C5.CN3C.N45C.C46=O |
CC(C)n1nccc1NC(=O)C1CNc2ccccc2O1 | 307429 | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C15CNc2ccccc2O1.n16nccc14.CC6C.C35=O.N34 |
CCN(CC(=O)NC(C)(C)C)S(=O)(=O)c1ccc(F)cc1F | 928379 | [C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | S6(=O)(=O)c1ccc(F)cc1F.C4C2=O.C5(C)(C)C.N346.CC3.N25 |
CCCCn1c(N)c(N(C)C(=O)Cc2cccs2)c(=O)[nH]c1=O | 270764 | [C][C][C][C][N][C][Branch1][C][N][=C][Branch1][P][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][C][=O] | n15c(N)c4c(=O)[nH]c1=O.c16cccs1.CCCC5.C3(=O)C6.N34C |
CCc1onc(C)c1NC(=O)C(NS(C)(=O)=O)C(C)(C)C | 1326363 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][C][C][Branch1][C][C][C] | C2(=O)C3C(C)(C)C.c16onc(C)c15.S4(C)(=O)=O.CC6.N25.N34 |
Cn1ccn2ncc(C(=O)N3CCCC(C(=O)NCCCO)C3)c12 | 884399 | [C][N][C][=C][N][N][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][C][O][C][Ring1][=N][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2] | Cn1ccn2ncc8c12.N14CCCC7C1.C6CCO.C48=O.C57=O.N56 |
CC(C)CC(=O)Nc1ccc(C(=O)NCC2CCOC2)cc1F | 1210696 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][O][C][Ring1][Branch1][C][=C][Ring1][#C][F] | c16ccc7cc1F.CC(C)CC3=O.C18CCOC1.C47=O.N36.N45.C58 |
Cc1nnc(C(C)OC(=O)c2ccn(-c3ccc(Cl)cc3)n2)o1 | 1481285 | [C][C][=N][N][=C][Branch2][Ring1][=C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=Ring1][N][O][Ring2][Ring1][=Branch1] | c18ccc(Cl)cc1.Cc1nnc7o1.c16ccn8n1.C57C.C46=O.O45 |
CC(C)C1CN(c2ncccc2Cl)CC1NS(C)(=O)=O | 1239539 | [C][C][Branch1][C][C][C][C][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][N][N][S][Branch1][C][C][=Branch1][C][=O][=O] | C16CN4CC15.c14ncccc1Cl.S3(C)(=O)=O.CC6C.N35 |
O=C(c1ccon1)N1CCN(Cc2nc3ccccc3[nH]2)CC1 | 1466295 | [O][=C][Branch1][Branch2][C][C][=C][O][N][=Ring1][Branch1][N][C][C][N][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][S] | c17nc2ccccc2[nH]1.N14CCN5CC1.c16ccon1.O=C46.C57 |
COCCN(Cc1ccc(C#N)cc1)C(=O)c1cc(C)on1 | 1084960 | [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][Branch1][C][C][O][N][=Ring1][=Branch1] | c17ccc(C#N)cc1.c16cc(C)on1.C3C4.N245.C26=O.CO3.C57 |
Cc1cccc(C(O)CN2CCc3ccccc32)c1 | 424914 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][Branch1][C][O][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring2][Ring1][C] | N14CCc2ccccc21.Cc1cccc5c1.C5(O)C4 |
COC(=O)C1CCN(C(=O)CCc2ccccc2Cl)CC1 | 459176 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][P] | C15CCN4CC1.c16ccccc1Cl.C4(=O)CC6.C35=O.CO3 |
CC(NC(=O)NCCCC1CCCC1)c1ccncc1 | 638741 | [C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | c17ccncc1.C16CCCC1.C5CC6.CC47.C23=O.N24.N35 |
COc1cccc(-c2nnn(Cc3nc(C)cs3)n2)c1 | 1312488 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][N][=N][N][Branch1][N][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][N][=Ring1][N][=C][Ring2][Ring1][C] | c14cccc7c1.c17nnn5n1.c16nc(C)cs1.CO4.C56 |
Cc1ccc(NCC(O)COc2cccc(F)c2)cc1 | 425870 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | Cc1ccc6cc1.c14cccc(F)c1.C5C(O)C3.N56.O34 |
CN(Cc1cccc(C(N)=O)c1)C(=O)c1ccc(-c2cnco2)cc1 | 1270013 | [C][N][Branch1][P][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][=C][N][=C][O][Ring1][Branch1][C][=C][Ring1][O] | c17cccc5c1.c16ccc8cc1.c18cnco1.CN34.C5(N)=O.C36=O.C47 |
O=C(N1CCCC1)N1CCC(C(=O)N2CCCC2c2ccc[nH]2)CC1 | 1227212 | [O][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][NH1][Ring1][Branch1][C][C][Ring2][Ring1][C] | N14CCC6CC1.N15CCCC17.N13CCCC1.c17ccc[nH]1.O=C34.C56=O |
Cc1cc(C)c(C(=O)NCCCc2cnn(C)c2)c(C)c1 | 1390676 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | Cc1cc(C)c5c(C)c1.c16cnn(C)c1.C4CC6.C35=O.N34 |
C#CCN1CCN(C(=O)NCCOc2cccnc2)CC1 | 1364504 | [C][#C][C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C] | N17CCN3CC1.c16cccnc1.C#CC7.C34=O.C8C5.N48.O56 |
COc1cccc(C(=O)Nc2ccc3oc(=O)ccc3c2)c1O | 1549052 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][O][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][Ring1][O][=C][Ring2][Ring1][Ring2][O] | c16ccc2oc(=O)ccc2c1.c15cccc7c1O.C47=O.CO5.N46 |
Cc1cc(F)ccc1NC(=O)N1CCCC1C(=O)NCc1ccco1 | 1080093 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | Cc1cc(F)ccc16.N13CCCC17.c18ccco1.C23=O.C47=O.N26.N45.C58 |
CCn1nc(C)c(CNC(=O)NCC(C)Oc2ccccc2)c1C | 1047265 | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1][C] | n19nc(C)c%10c1C.c16ccccc1.C8C5C.C34=O.CC9.C7%10.N37.N48.O56 |
Cc1cc(F)cc2[nH]c(C(=O)NCC(O)c3ccsc3)cc12 | 1107802 | [C][C][=C][C][Branch1][C][F][=C][C][NH1][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][=C][S][C][=Ring1][Branch1][=C][C][Ring2][Ring1][Branch1][=Ring1][S] | Cc1cc(F)cc2[nH]c6cc12.c17ccsc1.C5C7O.C46=O.N45 |
CC(C)(C)n1cc(NC(=O)Nc2ccc(S(C)(=O)=O)cc2)cn1 | 1852394 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][Ring1] | c16ccc(S(C)(=O)=O)cc1.n17cc5cn1.CC7(C)C.C34=O.N35.N46 |
COC1CCCN(Cc2sc(N(C)C)nc2C)C1 | 1410665 | [C][O][C][C][C][C][N][Branch1][P][C][C][S][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][=Ring1][Branch2][C][C][Ring1][S] | C13CCCN4C1.c16sc5nc1C.N5(C)C.CO3.C46 |
CCOCCCNC(=O)c1cc(C2CC2)nc2ccccc12 | 241236 | [C][C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1] | c17cc8nc2ccccc12.C5CC6.C37=O.C18CC1.CC4.O45.N36 |
COc1cc(C(=O)N(C)Cc2nc3ccccc3s2)ccc1C | 241604 | [C][O][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][Ring2][C] | c18nc2ccccc2s1.c15cc7ccc1C.C47=O.N46C.CO5.C68 |
O=C(OCC1CCCO1)c1csc(Cc2ccccc2)n1 | 1095712 | [O][=C][Branch1][#Branch2][O][C][C][C][C][C][O][Ring1][Branch1][C][=C][S][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N] | c15csc7n1.c18ccccc1.C16CCCO1.O=C35.O34.C46.C78 |
CCc1noc(CC)c1CC(=O)N1CCCC1c1ccccc1OC | 1298614 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | c14noc5c16.c17ccccc13.N12CCCC17.C6C2=O.CC4.C5C.O3C |
CCOc1ccc(-c2cc(C)[nH]c(=O)c2C#N)cc1 | 1645798 | [C][C][O][C][=C][C][=C][Branch1][P][C][C][=C][Branch1][C][C][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][C][#N][C][=C][Ring1][S] | c15cc(C)[nH]c(=O)c1C#N.c14ccc5cc1.CC3.O34 |
Cc1nc(CNC(=O)c2cc(-c3ccccc3F)on2)c(C)s1 | 1317473 | [C][C][=N][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][N][=Ring1][N][=C][Branch1][C][C][S][Ring2][Ring1][=Branch1] | Cc1nc7c(C)s1.c18ccccc1F.c16cc8on1.C46=O.C57.N45 |
COC(=O)C(C)Nc1ccc(S(N)(=O)=O)cc1N | 683351 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N] | c14ccc(S(N)(=O)=O)cc1N.C2(=O)C3C.CO2.N34 |
Cc1cc(NCc2ccc(C(F)(F)F)cc2)no1 | 1262347 | [C][C][=C][C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][O][Ring1][P] | c15ccc6cc1.Cc1cc4no1.C6(F)(F)F.N34.C35 |
CCc1noc(C)c1C(=O)Nc1ccc(Br)c(C)c1 | 1788858 | [C][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][C][=C][Ring1][Branch2] | c13ccc(Br)c(C)c1.c15noc(C)c14.C24=O.CC5.N23 |
Cc1ccc(C(=O)Nc2cccnc2N(C)C)cc1F | 678928 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][=C][Ring2][Ring1][C][F] | Cc1ccc6cc1F.c15cccnc14.C36=O.N4(C)C.N35 |
CCOCC(=O)NC(C)C(c1ccccc1)c1ccccc1 | 818091 | [C][C][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc1.c17ccccc1.C5(C)C67.C4C2=O.CC3.O34.N25 |
COC(=O)CC(NC(C)=O)C(Cl)(Cl)Cl | 68192 | [C][O][C][=Branch1][C][=O][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | C1(=O)CC3C(Cl)(Cl)Cl.C2(C)=O.CO1.N23 |
CNC(=O)c1cc(C)ccc1NC(=O)CCSc1ccccn1 | 1299463 | [C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1] | c16cc(C)ccc15.c17ccccn1.C3(=O)CC4.C26=O.CN2.N35.S47 |
Cc1cnn(C2CN(CC=CCN3CC(n4cc(C)cn4)C3)C2)c1 | 1865625 | [C][C][C][=N][N][Branch2][Ring1][P][C][C][N][Branch2][Ring1][#Branch1][C][C][=C][C][N][C][C][Branch1][O][N][C][=C][Branch1][C][C][C][=N][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring2][Ring1][C][C][=Ring2][Ring1][#Branch1] | Cc1cnn8c1.n19cc(C)cn1.C18CN5C1.N16CC9C1.C5C=7.C=7C6 |
C=C(C)CN(CC)C(=O)NCc1cnn(-c2ccccc2)c1 | 608192 | [C][=C][Branch1][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O] | c18cnn9c1.c19ccccc1.C=C(C)C5.N356.C34=O.C6C.N47.C78 |
CCOc1ccc(CCC(=O)N(C)c2nc3ccccc3o2)cc1 | 1578893 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | c17nc2ccccc2o1.c16ccc8cc1.C8CC4=O.N47C.CC5.O56 |
O=C(C1CCCN1C(=O)c1cnn2ncccc12)N1CCCCC1 | 1171465 | [O][=C][Branch2][Ring1][=Branch2][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=N][N][N][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] | c16cnn2ncccc12.C15CCCN14.N13CCCCC1.O=C35.C46=O |
Cc1ccc(C(C)NC(=O)N2CCC(C(=O)N3CCCC3)CC2)cc1 | 1233892 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Branch2] | Cc1ccc9cc1.N15CCC8CC1.N16CCCC1.C79C.C45=O.C68=O.N47 |
CCN(CC)C(=O)CNC(=O)N1CCC(c2ccccc2)C1 | 809242 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O] | N15CCC9C1.c19ccccc1.C3(=O)C8.N367.C45=O.CC6.C7C.N48 |
Cc1ccc(C(=O)NCC(=O)OCc2c(F)cccc2Cl)s1 | 73076 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][S][Ring2][Ring1][Branch1] | c18c(F)cccc1Cl.Cc1ccc7s1.C6C3=O.C47=O.N46.O35.C58 |
Cc1cc(Cn2cc(S(=O)(=O)N(C)C)ccc2=O)on1 | 1611734 | [C][C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][Ring1][N][=O][O][N][=Ring2][Ring1][Ring1] | n14cc(S3(=O)=O)ccc1=O.Cc1cc5on1.N3(C)C.C45 |
CC(NC(=O)CCc1ccsc1)c1cccc(S(N)(=O)=O)c1 | 649930 | [C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2] | c14cccc(S(N)(=O)=O)c1.C2(=O)CC5.c15ccsc1.CC34.N23 |
COc1ccc(C(O)CNCc2cccnc2)cc1C(C)C | 712519 | [C][O][C][=C][C][=C][Branch1][S][C][Branch1][C][O][C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][P][C][Branch1][C][C][C] | c13ccc6cc18.c17cccnc1.C6(O)C4.C8(C)C.CO3.N45.C57 |
Cc1ccc(S(=O)(=O)NCc2ccsc2)cc1C | 258296 | [C][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][Ring1][S][C] | Cc1ccc(S4(=O)=O)cc1C.c15ccsc1.N34.C35 |
CCN1CCN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3)CC1 | 1813141 | [C][C][N][C][C][N][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] | S5(=O)(=O)c1ccc2c(c1)CC(=O)N2.N14CCN5CC1.CC4 |
NC(=O)N1CCCN(Cc2cnc(-c3ccsc3)s2)CC1 | 1436059 | [N][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][C][C][C][=C][N][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][S][Ring1][#Branch2][C][C][Ring2][Ring1][C] | N14CCCN5CC1.c16cnc7s1.c17ccsc1.NC4=O.C56 |
Cc1nc(N2CCCC2)nc(C)c1NC(=O)c1ccncc1 | 1498779 | [C][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][Branch1][C][C][=C][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1nc4nc(C)c15.c16ccncc1.N14CCCC1.C36=O.N35 |
COc1ccc(Nc2nc3ccc(C)cc3n3nnnc23)cc1OC | 146076 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][N][=N][N][=C][Ring1][=C][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1][O][C] | c16nc2ccc(C)cc2n2nnnc12.c14ccc7cc15.CO4.N67.O5C |
Cc1nn(-c2nc3ccccc3[nH]2)c(O)c1CC#N | 270389 | [C][C][=N][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Branch1][C][O][=C][Ring1][#C][C][C][#N] | c15nc2ccccc2[nH]1.Cc1nn5c(O)c14.C4C#N |
CCC(NC(=O)NCCOC)c1ccc(Br)cc1 | 657340 | [C][C][C][Branch1][O][N][C][=Branch1][C][=O][N][C][C][O][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c17ccc(Br)cc1.CCC57.C23=O.C6C4.N25.N36.O4C |
O=C(Nc1ccc(F)cc1OC(F)F)c1nc2ncccn2n1 | 64157 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][Branch1][C][F][F][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c16nc2ncccn2n1.c15ccc(F)cc14.O4C(F)F.O=C36.N35 |
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