SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
NC(=O)C1CCCCN1C(=O)c1scnc1C1CC1 | 1341111 | [N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] | C13CCCCN12.c14scnc15.NC3=O.C24=O.C15CC1 |
COCC(C)NC(=O)Nc1sc(-c2ccccc2)nc1C | 1750020 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C] | c17sc8nc1C.c18ccccc1.C5C6C.C34=O.CO5.N36.N47 |
COc1ccc(C)cc1C(N)c1ccc(C)n(C2CC2)c1=O | 1249520 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][N][C][=C][C][=C][Branch1][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][=O] | c15ccc(C)n6c1=O.c13ccc(C)cc14.C45N.C16CC1.CO3 |
NC(=O)CC1CCN(C(=O)CCCOc2cccc(F)c2)CC1 | 1693861 | [N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] | C16CCN3CC1.c15cccc(F)c1.C3(=O)CCC4.NC(=O)C6.O45 |
O=C(Nc1ccc(Oc2ccc(F)cc2)nc1)N1CCC(CO)CC1 | 832525 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][=C][N][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2] | c17ccc5nc1.c16ccc(F)cc1.N14CCC8CC1.O=C34.N37.O56.C8O |
O=c1[nH]nc(SCc2cc(Br)ccc2F)n1C1CC1 | 684409 | [O][=C][NH1][N][=C][Branch1][#C][S][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F][N][Ring1][#C][C][C][C][Ring1][Ring1] | c14cc(Br)ccc1F.O=c1[nH]nc6n15.C15CC1.S36.C34 |
O=C(Nc1ccc(O)cc1)c1cc(N2CCCC2=O)ccc1Cl | 1347743 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][C][=C][Ring1][N][Cl] | c15cc6ccc1Cl.c14ccc(O)cc1.N16CCCC1=O.O=C35.N34 |
CCOc1ncccc1CNC(=O)c1ccc([S+](C)[O-])cc1 | 410260 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][=C][Ring1][=Branch2] | c16ccc([S+](C)[O-])cc1.c14ncccc17.C26=O.CC3.O34.C57.N25 |
Cc1c(C(=O)Nc2nnc(C(C)C)s2)oc2ccc(F)cc12 | 236416 | [C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][Ring1][Branch2][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring2][Ring1][Branch1][Ring1][#Branch1] | Cc1c5oc2ccc(F)cc12.c14nnc6s1.C35=O.C6(C)C.N34 |
CC(c1cccnc1)N(C(=O)c1cnn(C)c1)C1CC1 | 956935 | [C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][#C][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][C][Ring1][Ring1] | c16cccnc1.c15cnn(C)c1.CC36.N234.C25=O.C14CC1 |
CC(NC(=O)c1ccc(-n2cccn2)nc1)c1ccc(F)cc1 | 687431 | [C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][N][=C][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc7nc1.c16ccc(F)cc1.n17cccn1.CC46.C35=O.N34 |
CCc1cc(C(=O)Nc2ccc(OC)nc2)sc1C | 1778988 | [C][C][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2][S][C][=Ring1][S][C] | c17cc6sc1C.c15ccc4nc1.C36=O.CC7.N35.O4C |
CC(C)CNC(=O)NC(C)c1ccc(OC(F)F)cc1 | 605182 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c17ccc4cc1.CC(C)C5.O4C(F)F.C23=O.C67C.N25.N36 |
CC(C(=O)Nc1ccc(Cl)cc1F)n1cc(Br)cn1 | 398837 | [C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1] | c13ccc(Cl)cc1F.n14cc(Br)cn1.CC4C2=O.N23 |
CC(C)COCCNC(=O)Nc1cc(Cl)ccc1N(C)C | 1158280 | [C][C][Branch1][C][C][C][O][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Branch1][C][C][C] | c17cc(Cl)ccc18.CC(C)C4.C5C6.C23=O.N8(C)C.O45.N26.N37 |
CC(C)c1nc(CC(=O)NC2CCCc3[nH]c(=O)ccc32)cs1 | 579800 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][C][NH1][C][=Branch1][C][=O][C][=C][C][=Ring1][#Branch1][Ring1][O][=C][S][Ring2][Ring1][Ring2] | N4C1CCCc2[nH]c(=O)ccc21.c15nc6cs1.C6C4=O.CC5C |
CCS(=O)(=O)N1CCC(C(=O)NCc2cccc(OC)c2)CC1 | 17237 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][C] | N16CCC7CC1.c18cccc4c1.CCS6(=O)=O.C37=O.N35.C58.O4C |
COc1cc(Cl)ccc1C(=O)N1CCC(O)(C2CC2)C(C)C1 | 1916617 | [C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][C][C][C][Ring1][O] | N13CCC(O)(C2CC2)C(C)C1.c14cc(Cl)ccc15.C35=O.CO4 |
Cc1cnccc1-c1ccc(NCCN2CCOCC2)nc1 | 1504081 | [C][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][#C] | Cc1cnccc16.c16ccc5nc1.N14CCOCC1.C3C4.N35 |
O=C(Cc1ccc(O)cc1)N1CCN(Cc2ccncc2)CC1 | 1578002 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | c15ccc(O)cc1.N13CCN4CC1.c16ccncc1.O=C3C5.C46 |
O=C1c2ccccc2NC2(C(=O)Nc3cc(F)cc(F)c32)N1C1CC1 | 1157375 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][Ring1][N][N][Ring2][Ring1][Branch1][C][C][C][Ring1][Ring1] | O=C1c2ccccc2NC2(C(=O)Nc3cc(F)cc(F)c32)N14.C14CC1 |
O=C(Nc1ccn(CCc2ccccn2)n1)c1ccc2c(c1)COC2 | 1665191 | [O][=C][Branch2][Ring1][Branch1][N][C][C][=C][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=Ring1][=N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1] | c15ccc2c(c1)COC2.c14ccn6n1.c17ccccn1.O=C35.C6C7.N34 |
COc1cc(-c2ccccc2S(=O)(=O)N(C)C)ccc1O | 877881 | [C][O][C][=C][C][Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][C][O] | c15ccccc1S4(=O)=O.c13cc5ccc1O.N4(C)C.CO3 |
COC(=O)Cn1ccc(NS(=O)(=O)c2ccc3c(c2)CCC3)n1 | 919846 | [C][O][C][=Branch1][C][=O][C][N][C][=C][C][Branch2][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][C] | S5(=O)(=O)c1ccc2c(c1)CCC2.n17ccc6n1.C4(=O)C7.CO4.N56 |
O=C(NCc1cc(Cl)cc2c1OCC2)C1CCCOC1 | 1547579 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][Ring1][Branch1][C][C][C][C][O][C][Ring1][=Branch1] | c16cc(Cl)cc2c1OCC2.C15CCCOC1.O=C35.N34.C46 |
COCc1ccccc1C(=O)NCc1c(C)nc2cc(=O)[nH]n2c1C | 1702705 | [C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][=N][C][=C][C][=Branch1][C][=O][NH1][N][Ring1][=Branch1][C][=Ring1][O][C] | c18c(C)nc2cc(=O)[nH]n2c1C.c17ccccc16.C36=O.CO4.C47.N35.C58 |
CCC(NC(=O)NC1CCCOc2ccccc21)c1nc(C)cs1 | 988760 | [C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1] | N4C1CCCOc2ccccc21.c16nc(C)cs1.CCC56.C34=O.N35 |
COC(=O)CNC(=O)NC(C)CN(C)c1ccccc1 | 1661354 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18ccccc1.C2(=O)C5.C6(C)C7.C34=O.N78C.CO2.N35.N46 |
CC(=O)Oc1ccccc1C(=O)Nc1cccc(C)n1 | 112845 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1] | c14ccccc16.c15cccc(C)n1.CC2=O.C36=O.O24.N35 |
Cc1csc(CNC(=O)C2CCCN(C(=O)N3CCCC3)C2)n1 | 1824332 | [C][C][=C][S][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Ring1][=N][=N][Ring2][Ring1][=Branch1] | C18CCCN5C1.Cc1csc9n1.N16CCCC1.C48=O.C56=O.C79.N47 |
COc1ccc(C(=O)NC2CCCNC2=O)c(O)c1 | 698637 | [C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][N][C][Ring1][=Branch1][=O][C][Branch1][C][O][=C][Ring1][P] | c14ccc6c(O)c1.C15CCCNC1=O.C36=O.CO4.N35 |
COc1cc(CCNC(=O)OC(C)(C)C)cc(C(C)=O)n1 | 1475738 | [C][O][C][=C][C][Branch1][P][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=N][Ring2][Ring1][Ring1] | c15cc8cc7n1.C4(C)(C)C.C8C6.C23=O.C7(C)=O.CO5.N36.O24 |
CC(C)Oc1ccc(C(C#N)N2CCOC2=O)cc1 | 1114734 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][=C][C][Branch1][Ring1][C][#N][N][C][C][O][C][Ring1][Branch1][=O][C][=C][Ring1][#C] | c14ccc6cc1.N15CCOC1=O.C56C#N.CC3C.O34 |
Cc1ccc(C)c(NC(=O)Cn2cnc(-c3nc(C)cs3)c2)c1 | 873332 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][O][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][=C][Ring1][O][=C][Ring2][Ring1][=Branch1] | Cc1ccc(C)c5c1.n16cnc7c1.c17nc(C)cs1.C4(=O)C6.N45 |
Cc1ccc(NC(=O)NCC(=O)NCC(C)C)c(Br)c1 | 716954 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][Br][=C][Ring2][Ring1][Ring1] | Cc1ccc7c(Br)c1.C5C4=O.C6C(C)C.C23=O.N27.N35.N46 |
Cc1cc(F)c(C(=O)NCC(Cc2cnn(C)c2)C(N)=O)cc1F | 1467298 | [C][C][=C][C][Branch1][C][F][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][=Branch1][F] | Cc1cc(F)c5cc1F.C4C(C6)C(N)=O.c16cnn(C)c1.C35=O.N34 |
O=C(CC1(C(F)(F)F)OCCO1)Nc1ccccc1 | 1508831 | [O][=C][Branch2][Ring1][Ring1][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][C][C][O][Ring1][=Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | C145OCCO1.c13ccccc1.O=C2C4.C5(F)(F)F.N23 |
COC(=O)CCCC(=O)Nc1ccc2[nH]c(=O)oc2c1 | 1606306 | [C][O][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=Branch1][C][=O][O][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c15ccc2[nH]c(=O)oc2c1.C3(=O)CCCC4=O.CO3.N45 |
O=C(Nc1c(F)cccc1Br)c1ccsc1 | 1725775 | [O][=C][Branch1][=C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Br][C][C][=C][S][C][=Ring1][Branch1] | c13c(F)cccc1Br.c14ccsc1.O=C24.N23 |
COc1ccc(NC(=O)Cc2ccc(OC(F)(F)F)cc2)cn1 | 624118 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][=N][Ring2][Ring1][Branch1] | c14ccc6cn1.c17ccc5cc1.O5C(F)(F)F.C3(=O)C7.CO4.N36 |
CN(C(=O)C1CCCO1)c1cccc(NC(=O)C2CCCO2)c1 | 1163859 | [C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][=C][Ring1][=C] | c15cccc6c1.C17CCCO1.C18CCCO1.CN35.C37=O.C48=O.N46 |
CCNC(=O)C1CCCN(C(=O)NC(C)c2c(C)noc2C)C1 | 1047424 | [C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][Ring2][Ring1][C] | C18CCCN4C1.c19c(C)noc1C.C38=O.C45=O.C79C.CC6.N36.N57 |
O=C(CC1C=CCC1)N1CCC(c2nc3ccccc3s2)CC1 | 165661 | [O][=C][Branch1][=Branch2][C][C][C][=C][C][C][Ring1][Branch1][N][C][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][#C] | c16nc2ccccc2s1.N14CCC6CC1.C15C=CCC1.O=C4C5 |
COc1ccc(CNC(=O)CN2CCCCC2=O)cc1F | 1934076 | [C][O][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][C][N][C][C][C][C][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][C][F] | c14ccc7cc1F.N16CCCCC1=O.C3(=O)C6.CO4.C57.N35 |
Cc1cc(C)c(C#N)c(SCC(=O)NC(C)(C#N)C(C)C)n1 | 204601 | [C][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][Ring1][C][#N][C][Branch1][C][C][C][=N][Ring2][Ring1][Branch1] | Cc1cc(C)c(C#N)c5n1.C3(C)(C#N)C(C)C.C4C2=O.S45.N23 |
CC(=O)c1cc(Cl)ccc1OCC(=O)N1CCc2ccccc2C1 | 76856 | [C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | N13CCc2ccccc2C1.c16cc(Cl)ccc15.C4C3=O.CC6=O.O45 |
CC1C(=O)N(c2ccccc2F)CCN1C(=O)Cc1ccccc1 | 490539 | [C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][N][Ring1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC1C(=O)N5CCN13.c15ccccc1F.c14ccccc1.C3(=O)C4 |
C=CCNC(=O)CCc1cc(OC)c(OC)cc1Br | 57752 | [C][=C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][Br] | c16cc3c4cc1Br.C2(=O)CC6.C=CC5.N25.O3C.O4C |
COCCn1nc(C(=O)Nc2cccc(SC)c2)ccc1=O | 406118 | [C][O][C][C][N][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][S][C][=C][Ring1][Branch2][C][=C][C][Ring1][P][=O] | n17nc6ccc1=O.c15cccc8c1.C4C7.C36=O.CO4.N35.S8C |
COc1cc(CC(=O)OCc2ccoc2C)ccc1C | 1876507 | [C][O][C][=C][C][Branch1][S][C][C][=Branch1][C][=O][O][C][C][C][=C][O][C][=Ring1][Branch1][C][=C][C][=C][Ring1][P][C] | c15cc6ccc1C.c17ccoc1C.C6C3=O.CO5.O34.C47 |
NC(=O)C1CCN(C(=O)c2cc(Cl)ccc2Cl)CC1 | 31570 | [N][C][=Branch1][C][=O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][S] | c15cc(Cl)ccc1Cl.C14CCN3CC1.NC4=O.C35=O |
Cc1ccc(C(=O)NCC(=O)NCc2sccc2C)s1 | 385080 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][S][C][=C][C][=Ring1][Branch1][C][S][Ring2][Ring1][Ring1] | Cc1ccc7s1.c18sccc1C.C5C4=O.C37=O.N35.N46.C68 |
CC(NS(=O)(=O)c1cccc(F)c1)c1ccncc1 | 1634216 | [C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | S3(=O)(=O)c1cccc(F)c1.c14ccncc1.CC24.N23 |
CCCn1nc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1=O | 217447 | [C][C][C][N][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][Ring2][Ring1][Ring1][=O] | n16nc5ccc1=O.c14cccc7c1.C7(F)(F)F.CCC6.C35=O.N34 |
CCN(CC)S(=O)(=O)N1CCCC1c1ccc(OC)cc1OC | 1625135 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C] | N45S(=O)(=O)N1CCCC16.c16ccc2cc13.CC4.C5C.O2C.O3C |
O=C(Nc1ccccn1)c1n[nH]c2c1COc1ccccc1-2 | 1514806 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=N][NH1][C][=C][Ring1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | c15n[nH]c2c1COc1ccccc1-2.c14ccccn1.O=C35.N34 |
C=CCNC(=O)C(C1CCCC1)N1CCN(C(=O)C2CCC2)CC1 | 472834 | [C][=C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][C][Ring1][N] | N16CCN4CC1.C3(=O)C68.C18CCCC1.C17CCC1.C=CC5.C47=O.N35 |
CCOc1ccc(NC(=O)N(C)Cc2cc(C)cc(C)n2)cc1C#N | 1508587 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2][C][#N] | c16ccc8cc1C#N.c19cc(C)cc(C)n1.C34=O.N47C.CC5.O56.N38.C79 |
CC(C)n1ncc2c(C(=O)N(C)c3ccccc3)cc(C3CC3)nc21 | 429977 | [C][C][Branch1][C][C][N][N][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1] | n17ncc2c6cc8nc21.c15ccccc1.CC7C.C46=O.N45C.C18CC1 |
CCC(C)(C)NC(=O)Cc1coc2cc(OC)ccc12 | 79864 | [C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][O][Ring1][Branch2] | c16coc2cc4ccc12.CCC5(C)C.C3(=O)C6.N35.O4C |
CC(C)Oc1ncccc1CNC(=O)NCC1CCOC1 | 645623 | [C][C][Branch1][C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][O][C][Ring1][Branch1] | c15ncccc19.C18CCOC1.CC4C.C23=O.O45.C69.N26.N37.C78 |
C=CCn1cc(-c2cn(C3CCN(S(C)(=O)=O)CC3)nn2)cn1 | 1412250 | [C][=C][C][N][C][=C][Branch2][Ring1][=N][C][=C][N][Branch2][Ring1][Ring1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][N][=N][Ring1][#C][C][=N][Ring2][Ring1][Ring2] | C16CCN4CC1.n15cc7cn1.c17cn6nn1.S4(C)(=O)=O.C=CC5 |
Cc1cc(C(=O)NCCn2ccc(C(F)(F)F)n2)c(C)o1 | 1751301 | [C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][=C][Branch1][C][C][O][Ring2][Ring1][Ring2] | Cc1cc5c(C)o1.n16ccc7n1.C7(F)(F)F.C35=O.C4C6.N34 |
COc1cc(OC)c(NC(=O)C(C)NC(=O)C(C)(C)C)cc1F | 1729187 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring2][F] | c14cc5c7cc1F.C3(=O)C(C)(C)C.C2(=O)C6C.CO4.O5C.N27.N36 |
CCn1nnc2c(SCC(=O)Nc3ccc(C)c(C)c3)ncnc21 | 253492 | [C][C][N][N][=N][C][=C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][N][=C][N][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1] | n17nnc2c8ncnc21.c16ccc(C)c(C)c1.C5C4=O.CC7.S58.N46 |
Cc1cc(NC(=O)c2ccc(N3CCCCC3=O)cc2)[nH]n1 | 1695688 | [C][C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][NH1][N][=Ring2][Ring1][Branch1] | c16ccc7cc1.N17CCCCC1=O.Cc1cc5[nH]n1.C46=O.N45 |
CCc1oc2ccccc2c1CN(C)C(=O)COc1ccccc1O | 1534078 | [C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | c17oc2ccccc2c18.c15ccccc1O.C3(=O)C4.N36C.CC7.C68.O45 |
N#Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1 | 1805081 | [N][#C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1] | N#Cc1cc6nnc15.c16ccccc1.N14CCOCC1.C3C4.N35 |
COc1ccccc1-c1noc(CCNC(=O)c2ccco2)n1 | 452572 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][#C] | c14ccccc18.c18noc7n1.c16ccco1.C7C5.C36=O.CO4.N35 |
CC1(NC(=O)NC(c2nccs2)C2CC2)Cc2ccccc2C1 | 1429248 | [C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1] | CC15Cc2ccccc2C1.c17nccs1.C34=O.C678.C18CC1.N35.N46 |
CCc1onc(C)c1NC(=O)c1scnc1C(C)(C)C | 1326569 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C] | c15onc(C)c13.c14scnc16.C6(C)(C)C.C24=O.CC5.N23 |
COCC(C)NC(=O)c1ccc(CSc2ccccc2)cc1 | 961510 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] | c17ccc8cc1.c19ccccc1.C4C5C.C37=O.CO4.N35.C68.S69 |
CNC(=O)Cc1ccc(NC(=O)NC2CCCCCC2)cc1 | 1109596 | [C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][P] | c18ccc6cc1.C17CCCCCC1.C3(=O)C8.C45=O.CN3.N46.N57 |
COCCn1c(=O)[nH]c(=O)c2c(-c3ccc(C)cc3)ccnc21 | 1607132 | [C][O][C][C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][N][=C][Ring1][=N][Ring2][Ring1][Ring1] | n15c(=O)[nH]c(=O)c2c6ccnc21.c16ccc(C)cc1.C4C5.CO4 |
COC(=O)CCC(=O)NC(c1ccccc1)c1ccc(F)cc1 | 606886 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C2(=O)CCC3=O.c16ccc(F)cc1.c15ccccc1.C456.CO2.N34 |
CC(=O)N1CCc2cc(NC(=O)NC3CCCC(C)C3)ccc21 | 1649668 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][P][Ring2][Ring1][Ring2] | N14CCc2cc7ccc21.C18CCCC(C)C1.CC4=O.C56=O.N57.N68 |
CN1CCN(C(=O)CSc2nccc3ccccc23)CC1 | 454694 | [C][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] | c16nccc2ccccc12.CN1CCN4CC1.C4(=O)C5.S56 |
COc1ccc(C)cc1-c1cc(C#N)c(=O)n(C)n1 | 1243871 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][#Branch2] | c13cc(C#N)c(=O)n(C)n1.c12ccc(C)cc13.CO2 |
Cc1ccc(NC(=O)N2CCC(Oc3ncccn3)CC2)cc1 | 1396480 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][O][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc8cc1.N15CCC7CC1.c16ncccn1.C45=O.N48.O67 |
COc1ccc2nc(SCC(=O)c3cc(C)n(C)c3C)[nH]c2c1 | 1770201 | [C][O][C][=C][C][=C][N][=C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][C][C][C][=Ring1][#Branch1][C][NH1][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c14ccc2nc7[nH]c2c1.c16cc(C)n(C)c1C.C5C6=O.CO4.S57 |
Cc1cc(C)c(C#N)c(N2CCC(NC(=O)c3ccccc3)CC2)n1 | 263869 | [C][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][Branch2][Ring1][Branch2][N][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][=N][Ring2][Ring1][Branch2] | Cc1cc(C)c(C#N)c5n1.N15CCC6CC1.c17ccccc1.C47=O.N46 |
Cc1cc2cc(NC(=O)c3csc(-c4cnn(C)c4)n3)ccc2[nH]1 | 604220 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=N][Ring1][O][=C][C][=C][Ring2][Ring1][Ring2][NH1][Ring2][Ring1][#Branch1] | Cc1cc2cc6ccc2[nH]1.c17csc8n1.c18cnn(C)c1.C57=O.N56 |
CCN(CC)C(=O)c1ccc(NC(=O)CC2CC3CCC2C3)cc1 | 155769 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][C][=C][Ring1][P] | c19ccc8cc1.C1%10CC2CCC1C2.C5(=O)C%10.N467.C49=O.CC6.C7C.N58 |
CC(=O)c1ccccc1NC(=O)COc1cccc(F)c1 | 1602199 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c16ccccc15.c14cccc(F)c1.C2(=O)C3.CC6=O.N25.O34 |
Cc1cc(C(=O)NCC(=O)NCCc2ccc3c(c2)OCO3)n(C)n1 | 540431 | [C][C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][Branch1][C][C][N][=Ring2][Ring1][Branch2] | c19ccc2c(c1)OCO2.Cc1cc8n(C)n1.C6C5=O.C48=O.C7C9.N46.N57 |
CC(C)(CNC(=O)CCc1ccc2c(c1)OCO2)N1CCOCC1 | 598718 | [C][C][Branch1][C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c16ccc2c(c1)OCO2.N14CCOCC1.CC4(C)C5.C3(=O)CC6.N35 |
CC1(C)CN(C(=O)NCc2nc(-c3ccc(F)cc3)n[nH]2)CCO1 | 957969 | [C][C][Branch1][C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][NH1][Ring1][N][C][C][O][Ring2][Ring1][#Branch1] | CC1(C)CN4CCO1.c18ccc(F)cc1.c17nc8n[nH]1.C45=O.N56.C67 |
N#Cc1ccc(NC(=O)Cc2ccc3c(c2)OCCO3)cc1 | 145478 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | c16ccc2c(c1)OCCO2.N#Cc1ccc5cc1.C4(=O)C6.N45 |
CC(C)CN(C(=O)Cc1cccc(F)c1F)C1CC1 | 1294892 | [C][C][Branch1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][C][C][Ring1][Ring1] | c15cccc(F)c1F.CC(C)C3.C2(=O)C5.N234.C14CC1 |
OCc1cnc(N2CCC3(CCCCC3)CC2)s1 | 834550 | [O][C][C][=C][N][=C][Branch2][Ring1][C][N][C][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][O][S][Ring1][S] | N14CCC2(CCCCC2)CC1.c15cnc4s1.OC5 |
NC(=O)CCCNC(=O)CSc1ccccc1Cl | 578850 | [N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c15ccccc1Cl.NC(=O)CCC3.C2(=O)C4.N23.S45 |
CCC(NCc1cccs1)c1cc(F)ccc1F | 1156810 | [C][C][C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c15cc(F)ccc1F.c14cccs1.CCC25.N23.C34 |
COc1cc(Br)ccc1S(=O)(=O)NCc1ccco1 | 548548 | [C][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | c12cc(Br)ccc1S4(=O)=O.c15ccco1.CO2.N34.C35 |
Cc1cc(C)n(-c2ncnc(N3CCCC(C)C3)c2N)n1 | 539193 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch1][C][=N][C][=N][C][Branch1][N][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][=C][Ring1][=N][N][N][=Ring2][Ring1][Ring2] | c15ncnc4c1N.Cc1cc(C)n5n1.N14CCCC(C)C1 |
CCC(CC)c1c(CO)nnn1-c1cccc(C)c1 | 1677604 | [C][C][C][Branch1][Ring1][C][C][C][=C][Branch1][Ring1][C][O][N][=N][N][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | c12c3nnn14.c14cccc(C)c1.CCC2CC.C3O |
CN(CC(N)=O)C(=O)c1ccc(-c2cccc(Cl)c2)s1 | 1834908 | [C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][Ring1][N] | c16cccc(Cl)c1.c15ccc6s1.C4C(N)=O.CN34.C35=O |
CC#CCN1CCN(C(C)C(=O)N2CCCC2)CC1 | 1314054 | [C][C][#C][C][N][C][C][N][Branch1][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][#C] | N14CCN5CC1.C5(C)C3=O.N13CCCC1.CC#CC4 |
CCC(CC)NC(=O)c1cnc(SC)n1-c1ccccc1 | 335812 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Ring1][S][C][N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cnc6n15.c15ccccc1.CCC3CC.C24=O.N23.S6C |
Cc1cc2ncn(CC(=O)Nc3ccccc3C)c2cc1C | 27544 | [C][C][=C][C][N][=C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Ring1][S][C][=C][Ring2][Ring1][Ring2][C] | Cc1cc2ncn6c2cc1C.c15ccccc1C.C6C4=O.N45 |
Cc1nc2n(c(=O)c1C)C(CC(=O)N1CCCC(C)C1)CS2 | 261601 | [C][C][N][=C][N][Branch1][=Branch2][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][S][Ring2][Ring1][Ring1] | Cc1nc2n(c(=O)c1C)C(CC3=O)CS2.N13CCCC(C)C1 |
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