SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1ccc(N2CCCC3(CCN(c4cccnc4)C3=O)C2)nn1 | 1514834 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][C][C][C][C][Branch2][Ring1][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][O][=O][C][Ring1][P][N][=N][Ring2][Ring1][#Branch1] | N15CCCC2(CCN6C2=O)C1.Cc1ccc5nn1.c16cccnc1 |
Cc1csc(CNC(=O)c2ccc(-n3nc(C)cc3C)cc2)n1 | 344757 | [C][C][=C][S][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][=N][=N][Ring2][Ring1][=Branch1] | c16ccc8cc1.n18nc(C)cc1C.Cc1csc7n1.C46=O.C57.N45 |
CC(=O)N(Cc1cc2ccc(C)cc2[nH]c1=O)CC1CCCO1 | 287210 | [C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][NH1][C][Ring1][O][=O][C][C][C][C][C][O][Ring1][Branch1] | c17cc2ccc(C)cc2[nH]c1=O.C16CCCO1.CC3=O.N345.C47.C56 |
CN(Cc1ccccc1N1CCOCC1)C(=O)Nc1ccccc1 | 296227 | [C][N][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccccc15.N15CCOCC1.c16ccccc1.CN24.C23=O.C47.N36 |
CCc1cccc(OCCN(C)S(C)(=O)=O)c1 | 1557918 | [C][C][C][=C][C][=C][C][Branch1][S][O][C][C][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#C] | c16cccc3c1.S5(C)(=O)=O.C2C4.N45C.CC6.O23 |
Cn1ccc2c(-c3ccc(C(=O)N4CCCCC4)cn3)ccnc21 | 1032497 | [C][N][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=N][Ring1][=C][C][=C][N][=C][Ring2][Ring1][Ring2][Ring2][Ring1][#Branch1] | Cn1ccc2c7ccnc21.c17ccc6cn1.N15CCCCC1.C56=O |
Fc1ccccc1CN1CC(c2nc(-c3cccnc3)no2)C1 | 697195 | [F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][C][Ring1][#C] | Fc1ccccc15.c16nc7no1.c17cccnc1.N14CC6C1.C45 |
COC(=O)CN(Cc1cccc(-n2cccn2)c1)C1CCCC1 | 1447432 | [C][O][C][=Branch1][C][=O][C][N][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][C][C][C][C][C][Ring1][Branch1] | c17cccc8c1.n18cccn1.C16CCCC1.C3(=O)C4.N456.CO3.C57 |
O=S(=O)(NC1CCC(O)CC1)c1ccc(Cl)cc1F | 458088 | [O][=S][=Branch1][C][=O][Branch1][=N][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F] | O=S2(=O)c1ccc(Cl)cc1F.C13CCC(O)CC1.N23 |
Cn1c(CCOc2ccccc2N)nc2cccnc21 | 1723071 | [C][N][C][Branch1][=N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | Cn1c5nc2cccnc21.c14ccccc1N.C5C3.O34 |
COc1ccccc1N1CC(C(=O)N(C)C)CC1=O | 650758 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][#Branch2][=O] | c13ccccc15.N15CC4CC1=O.C24=O.N2(C)C.CO3 |
CC(C(=O)NC1CCCc2ccccc21)n1ccnc1 | 673810 | [C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][=C][N][=C][Ring1][Branch1] | N3C1CCCc2ccccc21.CC4C3=O.n14ccnc1 |
O=C(Nc1ccc2c(c1)OCO2)C1CC(=O)N(C2CCCC2)C1 | 155394 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][O] | c14ccc2c(c1)OCO2.C15CC(=O)N6C1.C16CCCC1.O=C35.N34 |
O=C(NCc1ccco1)c1nc(-c2ccc3c(c2)OCO3)no1 | 47482 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=N][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][O][Ring1][=C] | c18ccc2c(c1)OCO2.c16nc8no1.c17ccco1.O=C46.N45.C57 |
COc1ccc(C(=O)CNC(=O)c2cccnc2)cc1F | 1663363 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][F] | c14ccc6cc1F.c17cccnc1.C6(=O)C5.C37=O.CO4.N35 |
CC(NC(C(N)=O)c1ccc(F)cc1)c1ccccc1 | 1192324 | [C][C][Branch2][Ring1][Branch1][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc(F)cc1.c14ccccc1.C35C(N)=O.CC24.N23 |
Cc1n[nH]c(C)c1CC(=O)N1CC2(C)CC1CC(C)(C)C2 | 1569957 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2] | N13CC2(C)CC1CC(C)(C)C2.Cc1n[nH]c(C)c14.C4C3=O |
Cc1ccc(CCC(=O)Nc2ccccc2C#N)cc1N | 426157 | [C][C][=C][C][=C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring2][Ring1][Ring1][N] | Cc1ccc5cc1N.c14ccccc1C#N.C5CC3=O.N34 |
Cc1ccc(NC(=O)C2CC(=O)Nc3cc(F)ccc32)c(O)c1 | 246264 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][N][C][Branch1][C][O][=C][Ring2][Ring1][=Branch1] | C4(=O)C1CC(=O)Nc2cc(F)ccc21.Cc1ccc5c(O)c1.N45 |
CN(CCO)C(=O)COc1cccc(N(C)C)c1 | 552071 | [C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2] | c14cccc6c1.C2(=O)C3.CN25.C5CO.N6(C)C.O34 |
CCc1ccc(C(=O)CCC(=O)Nc2ccnn2C(C)C)cc1 | 961706 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1] | c17ccc5cc1.C5(=O)CCC3=O.c14ccnn16.C6(C)C.CC7.N34 |
N#Cc1cnc(N2CCC(c3ccc4c(c3)OCO4)C(O)C2)nc1N | 921766 | [N][#C][C][=C][N][=C][Branch2][Ring1][=N][N][C][C][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][C][O][C][Ring1][S][N][=C][Ring2][Ring1][=Branch1][N] | N#Cc1cnc5nc1N.c16ccc2c(c1)OCO2.N15CCC6C(O)C1 |
CCOC(=O)C1CCN(C(=O)Cn2ncn3cccc3c2=O)CC1 | 1798572 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][N][=C][N][C][=C][C][=C][Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][Ring2][Ring1][Ring1] | n18ncn2cccc2c1=O.C17CCN5CC1.C5(=O)C8.C47=O.CC6.O46 |
CC1CC(C)CN(C(=O)COC(=O)c2cccc(CC#N)c2)C1 | 727334 | [C][C][C][C][Branch1][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring2][C][C][#N][=C][Ring1][=Branch2][C][Ring2][Ring1][=Branch1] | CC1CC(C)CN4C1.c16cccc7c1.C4(=O)C5.C36=O.C7C#N.O35 |
COc1cc(CNc2cnn(-c3ncccn3)c2)cc(OC)c1OC | 1437266 | [C][O][C][=C][C][Branch2][Ring1][Ring2][C][N][C][C][=N][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=Ring1][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1][O][C] | c14cc9cc5c16.c18cnn%10c1.c1%10ncccn1.CO4.C79.N78.O5C.O6C |
Cc1cc(C)n(C2CCN(c3ncccn3)CC2)n1 | 1025754 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][N][=Ring2][Ring1][C] | Cc1cc(C)n5n1.C15CCN4CC1.c14ncccn1 |
CCC1c2cccn2CCN1C(=O)c1ccccc1-n1cncn1 | 1159327 | [C][C][C][C][=C][C][=C][N][Ring1][Branch1][C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=N][Ring1][Branch1] | CCC1c2cccn2CCN13.c14ccccc15.n15cncn1.C34=O |
O=C(Nc1cccc(-c2nnco2)c1)C1CC1c1ccccc1 | 1579929 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][=C][Ring1][O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cccc6c1.c17ccccc1.c16nnco1.C15CC17.O=C35.N34 |
Cc1ccc2c(cnn2CCC(=O)N(C)Cc2cccs2)c1 | 540729 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=N][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][Branch1] | Cc1ccc2c(cnn25)c1.C5CC3=O.c16cccs1.N34C.C46 |
COc1ccc(OC)c(C(O)CCC(=O)NC(C)C)c1 | 708687 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][P][C][Branch1][C][O][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][Ring2][Ring1][C] | c13ccc4c6c1.C6(O)CCC2=O.C5(C)C.CO3.O4C.N25 |
O=C(NC(Cc1ccccc1)c1ccccc1)c1cn2cccnc2n1 | 1654714 | [O][=C][Branch2][Ring1][=Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2] | c15cn2cccnc2n1.c17ccccc1.c16ccccc1.C46C7.O=C35.N34 |
CCS(=O)(=O)N1CCC(O)(Cn2cnc3ccccc32)CC1 | 224879 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch1][#C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring1][P] | n15cnc2ccccc21.N14CCC6(O)CC1.CCS4(=O)=O.C56 |
CCn1ncc(-c2ccccc2OC(C)C)c(CC#N)c1=O | 1711507 | [C][C][N][N][=C][C][Branch1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C][=C][Branch1][Ring2][C][C][#N][C][Ring2][Ring1][Ring1][=O] | n15ncc7c6c1=O.c17ccccc14.C3(C)C.C6C#N.CC5.O34 |
Cc1ccc(CC(=O)Nc2cc(C#N)ccc2C)cn1 | 697885 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][C][C][=N][Ring2][Ring1][Ring1] | c14cc(C#N)ccc1C.Cc1ccc5cn1.C5C3=O.N34 |
CCOC(=O)C(O)Cc1cc(Cl)cc(Cl)c1 | 1707932 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] | c14cc(Cl)cc(Cl)c1.C2(=O)C(O)C4.CC3.O23 |
Cn1ccn2c(C(=O)Nc3cccc(F)c3)nnc12 | 1099856 | [C][N][C][=C][N][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][N][=C][Ring2][Ring1][C][Ring1][#C] | Cn1ccn2c6nnc12.c15cccc(F)c1.C46=O.N45 |
COCCC1(O)CCN(C(=O)Cc2cccc(C)c2)CC1C | 1741562 | [C][O][C][C][C][Branch1][C][O][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring1][P][C] | C15(O)CCN3CC1C.c16cccc(C)c1.C3(=O)C6.C4C5.CO4 |
Cc1cccc(OCC(O)CNC(=O)NCc2ccc(C#N)cc2)c1 | 785323 | [C][C][=C][C][=C][C][Branch2][Ring1][O][O][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][Ring2][Ring1][Branch2] | c19ccc(C#N)cc1.Cc1cccc6c1.C5C(O)C7.C34=O.O56.N37.N48.C89 |
O=C(Nc1cn[nH]c1)c1ccc(OCc2cn3ccccc3n2)cc1 | 407468 | [O][=C][Branch1][=Branch2][N][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][C][=C][Branch1][S][O][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][Ring1][P] | c19cn2ccccc2n1.c18ccc6cc1.c17cn[nH]c1.O=C48.N47.O56.C59 |
CC(C(=O)NC1(C)Cc2ccccc2C1)c1cccnc1 | 1433682 | [C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1] | C14(C)Cc2ccccc2C1.c15cccnc1.CC5C3=O.N34 |
COCc1ccccc1NC(=O)N(C)Cc1ccncc1 | 615714 | [C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | c17ccccc16.c18ccncc1.C23=O.N35C.CO4.C47.N26.C58 |
CCOC(=O)C1(NC(=O)CSc2ccncc2)CCCC1 | 770731 | [C][C][O][C][=Branch1][C][=O][C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][S] | C168CCCC1.c19ccncc1.C4(=O)C7.C38=O.CC5.O35.N46.S79 |
Cc1c(C(=O)NCCCO)cnn1-c1ccc(Br)cc1 | 1553042 | [C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][C][O][C][=N][N][Ring1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | Cc1c4cnn15.c15ccc(Br)cc1.C3CCO.C24=O.N23 |
O=C(CCCn1cncn1)NC(c1ccc(F)cc1)C1CCCC1 | 996002 | [O][=C][Branch1][O][C][C][C][N][C][=N][C][=N][Ring1][Branch1][N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][Branch1] | c16ccc(F)cc1.O=C2CCC4.n14cncn1.C15CCCC1.C356.N23 |
O=C(NCC(=O)N1CCc2nocc2C1)Nc1ccccc1 | 1175049 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=Branch1][C][=O][N][C][C][C][=N][O][C][=C][Ring1][Branch1][C][Ring1][=Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | N15CCc2nocc2C1.c17ccccc1.C6C5=O.O=C34.N36.N47 |
O=C(C1CCC1)N1CCC(C(=O)N2CCC2c2ccccc2)CC1 | 1454031 | [O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C] | N13CCC6CC1.c17ccccc1.N14CCC17.C15CCC1.O=C35.C46=O |
CCC(C)Oc1ccc(-c2cc(N)c(=O)n(CC)n2)cc1 | 1143717 | [C][C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=C][Branch1][C][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][N][=Ring1][#Branch2][C][=C][Ring1][S] | c16cc(N)c(=O)n5n1.c14ccc6cc1.CCC3C.O34.C5C |
Cc1cc(NC(=O)CSc2nc3ccccc3s2)nc(C)n1 | 1675752 | [C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=N][C][Branch1][C][C][=N][Ring2][Ring1][Branch1] | c17nc2ccccc2s1.Cc1cc6nc(C)n1.C4(=O)C5.N46.S57 |
O=C(Cc1ccccc1)N1CCC(O)C1Cc1ccccc1 | 1494682 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][C][O][C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N12CCC(O)C13.c14ccccc1.c15ccccc1.O=C2C4.C35 |
CCCS(=O)(=O)N1CC2CCC(C1)N(Cc1ccccn1)C2=O | 1403088 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C][=O] | N13CC2CCC(C1)N4C2=O.CCCS3(=O)=O.c15ccccn1.C45 |
Cc1cc(C)c(-c2cn3ccc(CO)cc3n2)c(C)c1 | 1705011 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][C][C][=C][N][C][=C][C][Branch1][Ring1][C][O][=C][C][Ring1][Branch2][=N][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | c15cn2ccc4cc2n1.Cc1cc(C)c5c(C)c1.C4O |
COC(=O)CNC(=O)c1ccc(-c2ccc(C)c(C)c2)o1 | 709708 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][O][Ring1][=N] | c17ccc(C)c(C)c1.c16ccc7o1.C3(=O)C5.C46=O.CO3.N45 |
CC12CCC(C(=O)N3CCc4ccccc4C3)(OC1=O)C2(C)C | 11122 | [C][C][C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][Branch1][#Branch1][O][C][Ring2][Ring1][C][=O][C][Ring2][Ring1][Ring2][Branch1][C][C][C] | CC12CCC6(OC1=O)C2(C)C.N15CCc2ccccc2C1.C56=O |
O=C(CCC(=O)N1CCc2ccccc21)c1cccs1 | 196647 | [O][=C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][S][Ring1][Branch1] | N13CCc2ccccc21.O=C4CCC3=O.c14cccs1 |
CNC(=O)C1CCCCN1c1ncccc1Br | 569789 | [C][N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][Br] | C14CCCCN13.c13ncccc1Br.C24=O.CN2 |
O=C(CSc1nncs1)N1CCCc2ccccc21 | 1601421 | [O][=C][Branch1][#Branch2][C][S][C][=N][N][=C][S][Ring1][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N13CCCc2ccccc21.c15nncs1.O=C3C4.S45 |
CCc1n[nH]c(SC2CCN(c3c(F)cccc3F)C2=O)n1 | 1292715 | [C][C][C][=N][NH1][C][Branch2][Ring1][Branch2][S][C][C][C][N][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring1][=N][=O][=N][Ring2][Ring1][Ring2] | c15c(F)cccc1F.C17CCN5C1=O.c14n[nH]c6n1.CC4.S67 |
COCCn1nc(C)c(CNc2ccc3nnnn3n2)c1C | 1551710 | [C][O][C][C][N][N][=C][Branch1][C][C][C][Branch1][S][C][N][C][C][=C][C][=N][N][=N][N][Ring1][Branch1][N][=Ring1][=Branch2][=C][Ring1][P][C] | c16ccc2nnnn2n1.n17nc(C)c8c1C.C4C7.CO4.C58.N56 |
Cc1cc(NC(=O)NCCNS(=O)(=O)c2ccccc2)no1 | 1061551 | [C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring2][Ring1][Branch1] | S7(=O)(=O)c1ccccc1.Cc1cc8no1.C34=O.C5C6.N38.N45.N67 |
COc1nccnc1N1CCCC(CN2CCOCC2)C1 | 1925217 | [C][O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=N] | c13nccnc15.N15CCCC6C1.N14CCOCC1.CO3.C46 |
Cc1ccc(C(=O)N(C)Cc2ccc(C(=O)NC3CC3)cc2)cc1 | 386916 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][N][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc8cc1.c1%10ccc9cc1.C48=O.N46C.C59=O.C17CC1.C6%10.N57 |
Cc1ncsc1CNc1cccc(C(=O)N2CCCC(CO)C2)c1 | 1335971 | [C][C][N][=C][S][C][=Ring1][Branch1][C][N][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Ring1][C][O][C][Ring1][Branch2][=C][Ring1][S] | c15cccc6c1.N13CCCC8C1.Cc1ncsc17.C36=O.C47.N45.C8O |
CN(CC(=O)NC(C)(C)C)C(=O)c1ccc(-n2cccn2)cc1 | 350468 | [C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O] | c17ccc8cc1.n18cccn1.C5C3=O.C6(C)(C)C.CN45.C47=O.N36 |
CC(=O)Nc1ccc(C(=O)OCC(=O)NCc2ccc(C)cc2)cc1 | 209740 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | c18ccc9cc1.c1%10ccc(C)cc1.C6C5=O.CC4=O.C39=O.N48.O36.N57.C7%10 |
Cc1nn(C)cc1-c1ccnc(N(C)Cc2ccccc2Cl)n1 | 1655989 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch1][#C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring1][S] | Cc1nn(C)cc16.c16ccnc4n1.c15ccccc1Cl.N34C.C35 |
CN(C)C(=O)Sc1ccccc1NC(=O)c1csnn1 | 906794 | [C][N][Branch1][C][C][C][=Branch1][C][=O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1] | c16ccccc14.c15csnn1.C2(=O)S6.CN2C.C35=O.N34 |
CC(NC(=O)CN(C)CCC#N)c1ccc(Br)cc1 | 1201392 | [C][C][Branch1][#C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][C][#N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c16ccc(Br)cc1.C2(=O)C4.C5CC#N.CC36.N45C.N23 |
COc1c(C(=O)N2CC(C)CC(C)C2)nnn1Cc1ccccc1 | 1509617 | [C][O][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][Branch2][N][=N][N][Ring1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13CC(C)CC(C)C1.c14c5nnn16.c17ccccc1.C35=O.CO4.C67 |
COc1cc(CNC(=O)C2CCOc3ccccc32)ccn1 | 1126398 | [C][O][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][C][=N][Ring2][Ring1][Ring2] | C4(=O)C1CCOc2ccccc21.c15cc7ccn1.CO5.C67.N46 |
CCN(CC)C(=O)N1CCN(C(=O)c2cc(C)cc3cn[nH]c23)CC1 | 892440 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][C][=N][NH1][C][Ring1][#Branch2][=Ring1][Branch1][C][C][Ring2][Ring1][C] | c19cc(C)cc2cn[nH]c12.N15CCN6CC1.N478.C45=O.C69=O.CC7.C8C |
COc1ccc(NC(=O)CCc2ccncc2)cn1 | 444325 | [C][O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=N][Ring1][P] | c14ccc5cn1.c16ccncc1.C3(=O)CC6.CO4.N35 |
Nc1cccc(NC(=O)COCC(F)(F)C(F)F)c1 | 456963 | [N][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][=C][Ring2][Ring1][C] | Nc1cccc5c1.C4C(F)(F)C(F)F.C2(=O)C3.N25.O34 |
O=C(Nc1nc(-c2ccncc2)ns1)c1cncc(F)c1 | 1544104 | [O][=C][Branch2][Ring1][Ring1][N][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][S][Ring1][O][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c15cncc(F)c1.c14nc6ns1.c16ccncc1.O=C35.N34 |
CCn1ccc2oc(C)c(C(=O)NCCOC)c2c1=O | 871829 | [C][C][N][C][=C][C][O][C][Branch1][C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][O][C][C][=Ring1][=N][C][Ring1][P][=O] | n17ccc2oc(C)c6c2c1=O.C36=O.C5C4.CC7.N35.O4C |
Cn1c(C(C#N)C(=O)c2ccccc2Cl)nc2ccccc21 | 109311 | [C][N][C][Branch2][Ring1][Ring1][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | Cn1c4nc2ccccc21.c13ccccc1Cl.C4(C#N)C3=O |
O=C(CCNC(=O)c1ccco1)Nc1cc(F)c(F)c(F)c1 | 1182996 | [O][=C][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2] | c15cc(F)c(F)c(F)c1.O=C2CC4.c16ccco1.C36=O.N34.N25 |
CCc1ccc(CCNC(=O)N2CCC(NC(C)=O)CC2)cc1 | 1163945 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | c18ccc9cc1.N14CCC7CC1.C9C6.C34=O.C5(C)=O.CC8.N36.N57 |
O=C(Nc1nc2ccccc2nc1N1CCCC1)c1ccco1 | 244243 | [O][=C][Branch2][Ring1][#Branch1][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1] | c14nc2ccccc2nc15.N15CCCC1.c16ccco1.O=C36.N34 |
CCCCc1cc(NC(=O)CCn2c(=O)oc3ccccc32)[nH]n1 | 856488 | [C][C][C][C][C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][NH1][N][=Ring2][Ring1][Ring2] | n16c(=O)oc2ccccc21.c17cc5[nH]n1.C4(=O)CC6.CCCC7.N45 |
CC(C)C(NC(=O)c1ccco1)C(=O)Nc1ccc2c(c1)OCO2 | 111654 | [C][C][Branch1][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.CC(C)C5C4=O.c17ccco1.C37=O.N35.N46 |
Cc1cc(C)n(-c2ccc(C(=O)N3CCNC(=O)C3)cn2)n1 | 531991 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][=N][Ring1][#C][N][=Ring2][Ring1][Branch1] | Cc1cc(C)n6n1.c16ccc5cn1.N14CCNC(=O)C1.C45=O |
O=C(Cc1cc(F)ccc1F)N1CCOc2ccc(F)cc21 | 1308138 | [O][=C][Branch1][=C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O] | N13CCOc2ccc(F)cc21.c14cc(F)ccc1F.O=C3C4 |
CCC(C)NC(=O)NCCCNc1ncccn1 | 699932 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1] | c17ncccn1.CCC4C.C5CC6.C23=O.N24.N35.N67 |
CCOC(=O)CCSc1nnnn1C1CCCC1 | 1814693 | [C][C][O][C][=Branch1][C][=O][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1] | c16nnnn15.C2(=O)CC4.C15CCCC1.CC3.O23.S46 |
CCCCc1nnc(SCC(=O)Nc2cccc(C#N)c2)n1N | 1204427 | [C][C][C][C][C][=N][N][=C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][N][Ring2][Ring1][C][N] | c15cccc(C#N)c1.c16nnc7n1N.CCCC6.C4C3=O.S47.N35 |
NC(=O)c1ccccc1NCC(=O)Nc1ccccc1OC(F)F | 360063 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F] | c17ccccc15.c16ccccc13.C4C2=O.O3C(F)F.NC7=O.N45.N26 |
CCN(Cc1ccccc1)C(=O)Cn1cc(C#N)c2ccccc21 | 726122 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | n16cc(C#N)c2ccccc21.c17ccccc1.C3(=O)C6.N345.CC4.C57 |
CCNC(=O)CNC(=O)C1CCCN(C(=O)c2cccs2)C1 | 436273 | [C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][=N] | C19CCCN5C1.c18cccs1.C3(=O)C7.C49=O.C58=O.CC6.N36.N47 |
CCCCC(=O)Nc1ccc(=O)n(CCOC)c1 | 417990 | [C][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][O][C][C][=Ring1][O] | c14ccc(=O)n5c1.CCCCC2=O.C5C3.N24.O3C |
Cc1cccc(C(=O)NCCc2nc(C(F)(F)F)cs2)n1 | 1212818 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][S][Ring1][=Branch2][=N][Ring2][Ring1][Ring2] | Cc1cccc5n1.c16nc7cs1.C7(F)(F)F.C35=O.C4C6.N34 |
CCC(CC)CS(=O)(=O)N1CCc2cc(F)ccc2C1 | 1432577 | [C][C][C][Branch1][Ring1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O] | N13CCc2cc(F)ccc2C1.CCC(CC)CS3(=O)=O |
O=C(c1cnccn1)N1CCN(C2CC2)CC1c1ccccc1 | 1398154 | [O][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13CCN4CC16.c15cnccn1.c16ccccc1.O=C35.C14CC1 |
CCc1ccc(OCC(=O)C(C#N)c2nc3ccccc3[nH]2)cc1 | 1592385 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1] | c16nc2ccccc2[nH]1.c17ccc5cc1.C4C(=O)C6C#N.CC7.O45 |
c1cncc(CNCCc2ccc3c(c2)OCO3)c1 | 1795591 | [C][=C][N][=C][C][Branch2][Ring1][Ring2][C][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c17ccc2c(c1)OCO2.c1cncc6c1.C5C7.C46.N45 |
COc1ccc2c(c1)N(Cc1cncs1)CCO2 | 1550726 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][C][=C][N][=C][S][Ring1][Branch1][C][C][O][Ring1][=N] | c13ccc2c(c1)N4CCO2.c15cncs1.CO3.C45 |
C#CCN1CCN(CC(=O)Nc2cc(C)ccc2OC)CC1 | 1912415 | [C][#C][C][N][C][C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][C][Ring2][Ring1][Ring1] | c17cc(C)ccc14.N15CCN6CC1.C6C3=O.C#CC5.N37.O4C |
NC(=O)CN(Cc1ccccc1)C(=O)C1CCCO1 | 1202536 | [N][C][=Branch1][C][=O][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1] | c16ccccc1.C15CCCO1.NC(=O)C3.N234.C25=O.C46 |
CCC(=O)N1CCN(c2cc(N3CCCCC3)nc(C)n2)CC1 | 348369 | [C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][Branch1][C][C][=N][Ring1][=N][C][C][Ring2][Ring1][Ring1] | c15cc6nc(C)n1.N14CCN5CC1.N16CCCCC1.CCC4=O |
COCc1cccc(C(=O)NCC(O)c2ccccc2C)c1 | 1217660 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c17cccc6c1.c18ccccc1C.C5C8O.C36=O.CO4.C47.N35 |
CC(C)(CNC(=O)Nc1cccc(C#N)c1)C(N)=O | 999753 | [C][C][Branch1][C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][Branch1][C][N][=O] | c15cccc(C#N)c1.CC(C)(C4)C(N)=O.C23=O.N24.N35 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.