SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(CCc1ccccc1)N(CC(F)(F)F)C1CCOCC1 | 1704847 | [O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][C][O][C][C][Ring1][=Branch1] | c15ccccc1.C14CCOCC1.O=C2CC5.C3C(F)(F)F.N234 |
CC(C)(O)CCc1ccc(C(=O)NC2CCOCC2)cc1 | 1037056 | [C][C][Branch1][C][C][Branch1][C][O][C][C][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C] | c16ccc5cc1.CC(C)(O)CC6.C14CCOCC1.C35=O.N34 |
O=S(=O)(c1ccc2c(c1)nc1n2CCC1)N1CCOCC1 | 55001 | [O][=S][=Branch1][C][=O][Branch2][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C][C][C][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1] | O=S3(=O)c1ccc2c(c1)nc1n2CCC1.N13CCOCC1 |
COc1cccc(C2CCCN2C(=O)CN2CCCS2(=O)=O)c1 | 948204 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring1][Branch1] | c14cccc6c1.N15CCCS1(=O)=O.C16CCCN13.C3(=O)C5.CO4 |
COc1ccccc1CCNC(=O)NCc1nnc2n1CCCCC2 | 609878 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1] | c18nnc2n1CCCCC2.c15ccccc19.C9C6.C34=O.CO5.N36.N47.C78 |
CC(C)(C(=O)c1c(N)oc2cccnc12)c1ccccc1 | 1111866 | [C][C][Branch1][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][N][O][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13c(N)oc2cccnc12.CC4(C)C3=O.c14ccccc1 |
CCc1cnccc1C(=O)NC(C(N)=O)c1ccc(F)cc1 | 1551230 | [C][C][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15cnccc14.c16ccc(F)cc1.C36C(N)=O.C24=O.CC5.N23 |
COc1ccc(NC(=O)C2(C)Oc3ccccc3NC2=O)cc1 | 1821068 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][O][=O][C][=C][Ring2][Ring1][Branch1] | C17(C)Oc2ccccc2NC1=O.c15ccc6cc1.C47=O.CO5.N46 |
O=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)C1CCCO1 | 400431 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][=N][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][=N][C][C][C][C][O][Ring1][Branch1] | c17ccc(Cl)cc1.c14cnn6c1.C15CCCO1.O=C35.N34.C67 |
COc1cccc(-c2nc(-c3cnn4c(C)cc(C)nc34)no2)c1F | 1379607 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=C][C][=N][C][Branch2][Ring1][Ring2][C][C][=N][N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][C][=Ring1][O][Ring1][Branch2][=N][O][Ring1][S][=C][Ring2][Ring1][=Branch1][F] | c17cnn2c(C)cc(C)nc12.c15cccc6c1F.c16nc7no1.CO5 |
COc1ccc(S(=O)(=O)N(CCO)C2CC2)cc1 | 469888 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][C][Ring1][Ring1][C][=C][Ring1][S] | c13ccc(S5(=O)=O)cc1.N456.C4CO.C16CC1.CO3 |
NC(=O)c1cccc(CNC(=O)c2ccc(-c3ccc(F)cc3)o2)c1 | 1806396 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][N][=C][Ring2][Ring1][=Branch1] | c17cccc8c1.c19ccc(F)cc1.c16ccc9o1.NC7=O.C46=O.C58.N45 |
Cc1ccc(OCC(=O)N2CCC(C#N)CC2)cc1 | 1808813 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][C][#N][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][C] | N13CCC(C#N)CC1.Cc1ccc5cc1.C4C3=O.O45 |
CC(=O)Nc1ccc(OC(=O)CCOC(C)C)cc1 | 1088225 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][O][C][=Branch1][C][=O][C][C][O][C][Branch1][C][C][C][C][=C][Ring1][#C] | c17ccc6cc1.C2(=O)CC4.CC3=O.C5(C)C.N37.O26.O45 |
COc1ccc(CSc2nccnc2-n2nc(C)cc2C)cc1F | 1055430 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][S][C][=N][C][=C][N][=C][Ring1][=Branch1][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Branch1][F] | c13ccc5cc1F.c17nccnc16.n16nc(C)cc1C.CO3.C45.S47 |
C=CCn1cnnc1SCC(=O)Nc1ccc(CC#N)cc1 | 162117 | [C][=C][C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring2][C][C][#N][C][=C][Ring1][=Branch2] | c14ccc6cc1.n15cnnc17.C3C2=O.C=CC5.C6C#N.S37.N24 |
CC(c1ccco1)N(C)C(=O)C1CCCN(CC(F)(F)F)C1 | 1562332 | [C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O] | C15CCCN4C1.c16ccco1.C4C(F)(F)F.CC36.N23C.C25=O |
O=C(CCC(=O)c1cccs1)Nc1cccnc1 | 151145 | [O][=C][Branch1][=C][C][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | O=C2CCC4=O.c13cccnc1.c14cccs1.N23 |
CC(Oc1cccc(Cl)c1)C(=O)Nc1ccccc1N | 354112 | [C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N] | c14cccc(Cl)c1.c15ccccc1N.CC3C2=O.O34.N25 |
COc1cccc(CNC2COc3c(cccc3OC)C2)c1 | 1155445 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][N][C][C][O][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][N][=C][Ring2][Ring1][Ring2] | C17COc2c5cccc2C1.c14cccc8c1.CO4.C68.N67.O5C |
COc1cc(C)c(Cl)c(C)c1C(=O)Cn1cc(N)cn1 | 1121155 | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][N][C][=N][Ring1][=Branch1] | c12cc(C)c(Cl)c(C)c13.n14cc(N)cn1.C3(=O)C4.CO2 |
COc1ccc(CC(=O)NCCCc2nnc3ccccn23)cc1 | 1924252 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | c17nnc2ccccn12.c15ccc8cc1.C8C4=O.C6CC7.CO5.N46 |
O=C1NCCN(C(=O)c2ccc[nH]2)C1c1ccccc1C(F)(F)F | 1542850 | [O][=C][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | O=C1NCCN3C16.c16ccccc15.c14ccc[nH]1.C5(F)(F)F.C34=O |
CCSc1cc(C(=O)N(CC(F)F)C(C)C)ccn1 | 1276521 | [C][C][S][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][Branch1][C][C][C][=C][C][=N][Ring1][S] | c17cc6ccn1.C3C(F)F.C26=O.N234.C4(C)C.CC5.S57 |
COc1cc(CNCc2c(C)nn(C)c2Oc2ccccc2)ccn1 | 1848838 | [C][O][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=N][Ring2][Ring1][#Branch1] | c19c(C)nn(C)c14.c13cc8ccn1.c15ccccc1.CO3.C68.N67.C79.O45 |
CC(C)OCCC(=O)Nc1ccc(C(=O)N2CCOCC2)cc1 | 1720403 | [C][C][Branch1][C][C][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C] | c17ccc8cc1.N14CCOCC1.C6CC3=O.CC5C.C48=O.O56.N37 |
CC(=O)Nc1ccc(SCC(=O)N2CC(C)CC(C)C2)cc1 | 71353 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][C] | N14CC(C)CC(C)C1.c16ccc7cc1.C5C4=O.CC3=O.N36.S57 |
COC(=O)c1cc(N(C)Cc2cccc3ncccc23)ncn1 | 1155619 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring2][N][Branch1][C][C][C][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][C][=N][Ring2][Ring1][Ring1] | c18cccc2ncccc12.c17cc6ncn1.C47=O.N56C.CO4.C58 |
COc1ccccc1C(=O)Nc1cnn(CC(F)F)c1 | 1206743 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Ring1][=Branch2] | c13ccccc15.c14cnn6c1.C6C(F)F.C25=O.CO3.N24 |
Cc1cccc(CC(=O)NCc2cccc(NC(=O)NC3CC3)c2)c1 | 951029 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][N][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][=N][=C][Ring2][Ring1][Branch2] | Cc1cccc%10c1.c1%11cccc8c1.C%10C4=O.C56=O.C19CC1.N47.C7%11.N58.N69 |
CCc1ccc(N)cc1S(=O)(=O)N(C)CCCOC | 836514 | [C][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][O][C] | c15ccc(N)cc1S4(=O)=O.C3CC2.N34C.CC5.O2C |
CC(Sc1nnnn1C(C)(C)C)C(=O)NC1CCCC1 | 189435 | [C][C][Branch1][P][S][C][=N][N][=N][N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | c16nnnn15.CC3C2=O.C14CCCC1.C5(C)(C)C.S36.N24 |
Cc1ccc(NC(=O)c2snc(C#N)c2N)c(C)c1 | 1142214 | [C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][N][=C][Branch1][Ring1][C][#N][C][=Ring1][#Branch1][N][C][Branch1][C][C][=C][Ring2][Ring1][C] | Cc1ccc4c(C)c1.c15snc(C#N)c1N.C35=O.N34 |
COc1cc(OC)c(C(=O)N2CCC(=O)CC2)c(OC)c1 | 1583179 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c14cc5c7c6c1.N13CCC(=O)CC1.C37=O.CO4.O5C.O6C |
O=C(Cc1c[nH]c2ccccc12)N1CCc2[nH]ncc2C1 | 333519 | [O][=C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][NH1][N][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] | c14c[nH]c2ccccc12.N13CCc2[nH]ncc2C1.O=C3C4 |
CC(=O)Nc1nc(C)c(-c2ccccc2C(F)(F)F)s1 | 796300 | [C][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][S] | c14nc(C)c6s1.c16ccccc15.C5(F)(F)F.CC3=O.N34 |
COC(=O)CC1Nc2cc3c(cc2NC1=O)CCCC3 | 837060 | [C][O][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][C][C][C][C][Ring1][O] | C15Nc2cc3c(cc2NC1=O)CCCC3.C4(=O)C5.CO4 |
O=C(NCCc1ccccn1)c1cccc(Cl)c1 | 1598267 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c14cccc(Cl)c1.c15ccccn1.O=C24.C3C5.N23 |
O=C(CCc1nc2ccccc2s1)Nc1nncs1 | 1798986 | [O][=C][Branch1][S][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][C][=N][N][=C][S][Ring1][Branch1] | c15nc2ccccc2s1.O=C3CC5.c14nncs1.N34 |
O=C(Nn1ccc2c(cnc3ncnn32)c1=O)c1ccncc1 | 189869 | [O][=C][Branch2][Ring1][Branch2][N][N][C][=C][C][=C][Branch1][N][C][=N][C][=N][C][=N][N][Ring1][Branch1][Ring1][=Branch2][C][Ring1][=N][=O][C][=C][C][=N][C][=C][Ring1][=Branch1] | O=C4Nn1ccc2c(cnc3ncnn32)c1=O.c14ccncc1 |
Cc1ccc(CCC(=O)Nc2ccccc2N)cc1 | 1621159 | [C][C][=C][C][=C][Branch1][P][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring2][Ring1][C] | Cc1ccc5cc1.c14ccccc1N.C5CC3=O.N34 |
CCC(CCO)NC(=O)NC1CCN(C(=O)C2CCCCC2)CC1 | 1889593 | [C][C][C][Branch1][Ring2][C][C][O][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=C] | C17CCN5CC1.CCC6CCO.C18CCCCC1.C34=O.C58=O.N36.N47 |
CCCc1[nH]nc(C(=O)NC(C)C(=O)OC)c1N | 718567 | [C][C][C][C][NH1][N][=C][Branch1][S][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=Ring1][=C][N] | c16[nH]nc5c1N.C4(C)C2=O.CCC6.C35=O.N34.O2C |
COc1ccccc1CNC(=O)c1ccc(Cl)cc1F | 276859 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F] | c15ccc(Cl)cc1F.c13ccccc16.C25=O.CO3.C46.N24 |
Cc1ccc(C(=O)NCCn2nc(-c3cccs3)n(C)c2=O)cc1 | 506727 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][C][C][C][Ring1][O][=O][C][=C][Ring2][Ring1][#Branch1] | n17nc8n(C)c1=O.Cc1ccc6cc1.c18cccs1.C46=O.C5C7.N45 |
CCC(C)(CO)NC(=O)c1cc(C)c(F)c(C)c1 | 1542823 | [C][C][C][Branch1][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][=Branch2] | c14cc(C)c(F)c(C)c1.CCC3(C)CO.C24=O.N23 |
NC(=O)CC1CCCN(C(=O)c2cnc(C3CCCO3)s2)C1 | 1359012 | [N][C][=Branch1][C][=O][C][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2][C][Ring2][Ring1][C] | C16CCCN4C1.c15cnc7s1.C17CCCO1.NC(=O)C6.C45=O |
Cc1nc(COc2ccccc2C(=O)NCC(F)(F)F)no1 | 1831674 | [C][C][=N][C][Branch2][Ring1][=Branch2][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][=N][O][Ring2][Ring1][Branch1] | c15ccccc17.Cc1nc8no1.C6C(F)(F)F.C37=O.C48.O45.N36 |
Cc1nc2ccccc2n(CCC(=O)Nc2cccc(F)c2)c1=O | 446210 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring2][Ring1][=Branch1][=O] | Cc1nc2ccccc2n5c1=O.c14cccc(F)c1.C5CC3=O.N34 |
CCC(C)NC(=O)c1onc(-c2ccccc2OC)c1N | 1133793 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][N][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Ring1][=N][N] | c16onc7c1N.c17ccccc14.CCC5C.C36=O.N35.O4C |
CC(Cn1cccn1)NC(=O)c1ccc(Cl)c(N2CCCC2=O)c1 | 417000 | [C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][=N] | c15ccc(Cl)c7c1.N17CCCC1=O.n16cccn1.CC4C6.C35=O.N34 |
COc1cccc(CC(=O)Nc2ccc(Oc3cccnc3)nc2)c1 | 1910373 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][=N][=C][Ring2][Ring1][#Branch1] | c16cccc9c1.c18ccc5nc1.c17cccnc1.C9C4=O.CO6.N48.O57 |
CC(C)(C)C1CCCN(C(=O)Cc2ccc[nH]2)CC1 | 1376863 | [C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][C][Ring1][#C] | C15CCCN3CC1.c14ccc[nH]1.CC5(C)C.C3(=O)C4 |
Cc1n[nH]cc1NC(=O)Cc1cccc(C(F)(F)F)c1 | 695407 | [C][C][=N][NH1][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | c14cccc5c1.Cc1n[nH]cc13.C2(=O)C4.C5(F)(F)F.N23 |
O=C(CC(c1ccco1)n1cccc1)Nc1cc(F)ccc1F | 340273 | [O][=C][Branch2][Ring1][Ring1][C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][=C][C][=C][Ring1][Branch1][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c13cc(F)ccc1F.O=C2CC45.c15ccco1.n14cccc1.N23 |
N#Cc1ccccc1-c1ccccc1C(=O)NCCS(N)(=O)=O | 742054 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][S][Branch1][C][N][=Branch1][C][=O][=O] | N#Cc1ccccc15.c15ccccc14.C3CS(N)(=O)=O.C24=O.N23 |
Nc1cccc2ccnc(C(=O)Nc3cccc(Cl)c3)c12 | 1530457 | [N][C][=C][C][=C][C][=C][C][=N][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2][Ring1][S] | Nc1cccc2ccnc6c12.c15cccc(Cl)c1.C46=O.N45 |
CCS(=O)(=O)Nc1ccc(Br)c(C)c1 | 130884 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][C][=C][Ring1][Branch2] | c13ccc(Br)c(C)c1.CCS2(=O)=O.N23 |
CCc1nnc2n1CC(NC(=O)c1cccnc1N(C)C)CC2 | 1553905 | [C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][C][Ring2][Ring1][C] | c17nnc2n1CC5CC2.c16cccnc14.C36=O.N4(C)C.CC7.N35 |
Cc1cc(C)n(C(=O)CNC(=O)c2cccc(F)c2)n1 | 100047 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=Ring2][Ring1][Ring1] | Cc1cc(C)n(C(=O)C4)n1.c15cccc(F)c1.C35=O.N34 |
COC(=O)N(C)c1ccc(NC(=O)CC(C)(C)C)cc1 | 665935 | [C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=C] | c15ccc6cc1.C4(=O)CC(C)(C)C.C23=O.N35C.CO2.N46 |
CNC(=O)NCC(=O)N(Cc1ccc(F)cc1)C1CC1 | 1335680 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1] | c18ccc(F)cc1.C5C4=O.C23=O.N467.C17CC1.CN2.N35.C68 |
CSc1nc(C2CC2)cc(C(=O)Nc2nncs2)c1C#N | 745917 | [C][S][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][=C][Ring1][P][C][#N] | c16nc7cc5c1C#N.c14nncs1.C17CC1.C35=O.CS6.N34 |
Cc1occc1C(=O)NCC1Cn2nnc(-c3cnn(C)c3)c2CO1 | 1494561 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][N][=N][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][Ring1][O][C][O][Ring1][#C] | C17Cn2nnc8c2CO1.Cc1occc16.c18cnn(C)c1.C46=O.N45.C57 |
CC(NC(=O)c1cc(Cl)ccc1O)c1nncn1C | 719604 | [C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=N][N][=C][N][Ring1][Branch1][C] | c14cc(Cl)ccc1O.c15nncn1C.CC35.C24=O.N23 |
COc1ccc(-n2nc3c(C)nnc(C)c3c2C)c(OC)c1 | 229416 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][N][=C][C][Branch1][C][C][=N][N][=C][Branch1][C][C][C][Ring1][Branch2][=C][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | n16nc2c(C)nnc(C)c2c1C.c14ccc6c5c1.CO4.O5C |
CCc1ccc(NC(=O)CCC(O)c2cccs2)cc1 | 1663400 | [C][C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][C] | c16ccc4cc1.C3(=O)CCC5O.c15cccs1.CC6.N34 |
C=CCNC(=O)CSc1nnc(C2CC2)n1C1CC1 | 248640 | [C][=C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][C][C][Ring1][Ring1] | c17nnc8n16.C3(=O)C5.C=CC4.C18CC1.C16CC1.N34.S57 |
COC(=O)c1c(NC(=O)c2noc(C)c2C)sc2c1CCC2 | 255449 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][S][C][=C][Ring1][#C][C][C][C][Ring1][Branch1] | c17c5sc2c1CCC2.c16noc(C)c1C.C37=O.C46=O.CO3.N45 |
COc1ccc(C(=O)NCCCc2cnn(C)c2)c(O)c1 | 805519 | [C][O][C][=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][O][=C][Ring2][Ring1][Ring1] | c14ccc6c(O)c1.c17cnn(C)c1.C5CC7.C36=O.CO4.N35 |
O=C(Cc1cccs1)N1CC(c2nc(-c3ccncc3)no2)C1 | 1661934 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][Ring1][#C] | c16nc7no1.c17ccncc1.c15cccs1.N14CC6C1.O=C4C5 |
CCOC(=O)C(N)Cc1cc(-n2ccnc2)ccc1F | 1110243 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][N][C][C][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][C][=C][Ring1][O][F] | c15cc6ccc1F.C3(=O)C(N)C5.n16ccnc1.CC4.O34 |
CC(=O)c1ccc(OCC(=O)Nc2ccc(OCC#N)cc2)cc1 | 363417 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][O][C][C][#N][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | c19ccc6cc1.c18ccc7cc1.C4C3=O.CC9=O.C5C#N.O46.N38.O57 |
Cc1ccc(C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)cn1 | 356405 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][=C][C][=N][Ring2][Ring1][Branch2] | Cc1ccc8cn1.c19ccc5cc1.c16ccc(F)cc1.C48=O.N47.C79.O56 |
O=C(Nc1cccnc1-n1cccn1)c1ccc(C(F)(F)F)nc1 | 422793 | [O][=C][Branch1][P][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2] | c13cccnc16.c14ccc5nc1.n16cccn1.C5(F)(F)F.O=C24.N23 |
CC1CN(C(=O)COC(=O)c2ccc3c(c2)OCCCO3)CCO1 | 440271 | [C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][C][C][O][Ring2][Ring1][#Branch1] | c17ccc2c(c1)OCCCO2.CC1CN5CCO1.C5(=O)C6.C47=O.O46 |
CCNC(=O)N1CCc2ccc(NC(=O)c3cc(F)cc(F)c3)cc21 | 1080068 | [C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring1][P][Ring2][Ring1][Ring2] | N15CCc2ccc8cc21.c19cc(F)cc(F)c1.C45=O.C69=O.CC7.N47.N68 |
CCc1ncnc2c1CCN(C(=O)N1CCOCC1)CC2 | 1518331 | [C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][#C] | c15ncnc2c1CCN3CC2.N14CCOCC1.C34=O.CC5 |
COc1cc(-c2cc(C(N)=O)on2)ccc1OCc1ccccc1 | 17447 | [C][O][C][=C][C][Branch1][#C][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][O][N][=Ring1][Branch2][=C][C][=C][Ring1][=C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cc8ccc15.c18cc6on1.c17ccccc1.C6(N)=O.CO4.O35.C37 |
Cc1ccc(S(=O)(=O)N(C)Cc2ccnn2C)cc1C | 334592 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=N][N][Ring1][Branch1][C][C][=C][Ring2][Ring1][C][C] | Cc1ccc(S4(=O)=O)cc1C.c15ccnn1C.N34C.C35 |
Cn1c(=O)oc2ccc(NC(=O)NC3CCCc4ccccc43)cc21 | 988532 | [C][N][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][Branch2] | Cn1c(=O)oc2ccc7cc21.N6C1CCCc2ccccc21.C56=O.N57 |
COCC(C)N1CCN(C(=O)c2cncc(Br)c2)CC1 | 1205096 | [C][O][C][C][Branch1][C][C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][Ring1][#C] | N15CCN3CC1.c16cncc(Br)c1.C4C5C.C36=O.CO4 |
COc1ccc2c(c1)nc(C(C)O)n2-c1ccccc1F | 1882052 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][=Branch1][C][Branch1][C][C][O][N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c13ccc2c(c1)nc4n25.c15ccccc1F.C4(C)O.CO3 |
CNC(=O)c1ccccc1Sc1ncnc2sc(C)c(C)c12 | 606143 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=N][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][Ring1][O][=Ring1][#Branch1] | c15ncnc2sc(C)c(C)c12.c14ccccc16.C34=O.CN3.S56 |
CC(C)Sc1nnc(Cc2cccs2)n1C1CC1 | 651390 | [C][C][Branch1][C][C][S][C][=N][N][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][O][C][C][C][Ring1][Ring1] | c17nnc4n16.c15cccs1.CC3C.C16CC1.S37.C45 |
CC(CO)NC(=O)Cc1cnn(-c2ccccc2)c1 | 1757428 | [C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O] | c15cnn6c1.c16ccccc1.CC4CO.C3(=O)C5.N34 |
CCc1noc(CC)c1CNC(=O)N1CCN(CC(F)F)CC1 | 1296878 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][C][Ring1][#Branch2] | c16noc7c18.N13CCN5CC1.C5C(F)F.C23=O.CC6.C7C.C48.N24 |
Cc1nc(-c2ccc(NC(=O)c3ccc(=O)n(C)c3)cc2Cl)n[nH]1 | 1483618 | [C][C][=N][C][Branch2][Ring1][S][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][Branch2][C][=C][Ring1][P][Cl][=N][NH1][Ring2][Ring1][#Branch1] | c17ccc5cc1Cl.c16ccc(=O)n(C)c1.Cc1nc7n[nH]1.C46=O.N45 |
Cc1occc1CN(C)C(=O)Cn1c(=O)[nH]c2ccccc2c1=O | 759982 | [C][C][O][C][=C][C][=Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O] | n15c(=O)[nH]c2ccccc2c1=O.Cc1occc16.C3(=O)C5.N34C.C46 |
C=C(C)COc1cccc(NC(=O)NCCC(=O)N(C)C)c1 | 1004175 | [C][=C][Branch1][C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][P] | c16cccc8c1.C7CC4=O.C=C(C)C5.C23=O.N4(C)C.O56.N28.N37 |
O=C(Cn1ccc2c(=O)[nH]ccc21)Nc1cc(F)ccc1F | 449194 | [O][=C][Branch2][Ring1][C][C][N][C][=C][C][C][=Branch1][C][=O][NH1][C][=C][C][=Ring1][#Branch1][Ring1][#Branch2][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | n15ccc2c(=O)[nH]ccc21.c14cc(F)ccc1F.O=C3C5.N34 |
CNC(=O)c1cc(NC(=O)N(C)C(C)c2ccccc2)ccc1F | 717263 | [C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring1][F] | c18cc7ccc1F.c19ccccc1.C38=O.C45=O.N56C.C69C.CN3.N47 |
O=C(Nc1ccc(OCC2CC2)cc1)c1cc2cccnn2n1 | 1890135 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][=C][Ring1][O][C][C][=C][C][=C][C][=N][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c17cc2cccnn2n1.c16ccc5cc1.O=C37.C18CC1.N36.O45.C48 |
Cc1ccc(C)c(C(=O)Nc2ccnn2C(C)C)c1 | 928294 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][C] | Cc1ccc(C)c5c1.c14ccnn16.C35=O.C6(C)C.N34 |
CC(=O)Nc1ccc(S(=O)(=O)NC(C)c2ccc(C)o2)cc1 | 342686 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c16ccc(S5(=O)=O)cc1.c17ccc(C)o1.CC3=O.C47C.N36.N45 |
Cn1cc(CCC(=O)N2CCN(Cc3ccncc3)CC2)cn1 | 750908 | [C][N][C][=C][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=N][Ring2][Ring1][=Branch1] | N14CCN5CC1.Cn1cc6cn1.c17ccncc1.C6CC4=O.C57 |
Cc1ccc(C(=O)N2CCSc3ccc(N)cc32)cc1 | 502596 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][S][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1] | N14CCSc2ccc(N)cc21.Cc1ccc5cc1.C45=O |
O=C(Nc1cccc(CN2CCCC2=O)c1)c1sccc1C1CC1 | 890095 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][=N][C][S][C][=C][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] | c14cccc7c1.N16CCCC1=O.c15sccc18.O=C35.C18CC1.N34.C67 |
NC(=O)CSc1ccccc1NCc1nc(C2CC2)no1 | 764276 | [N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2] | c17ccccc15.c16nc8no1.NC(=O)C4.C18CC1.S47.N35.C36 |
NC(=O)C1CCN(C(=O)NCc2ccnc(-n3cccn3)c2)C1 | 888850 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][C][Ring2][Ring1][Ring2] | c18ccnc9c1.C17CCN4C1.n19cccn1.NC7=O.C45=O.N56.C68 |
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