SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCCN(C)C(=O)c1c(F)cc(Br)cc1F | 1726510 | [C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][F] | c14c(F)cc(Br)cc1F.CCC3.N23C.C24=O |
COc1ccnc(NC(=O)C2CCC(C(N)=O)CC2)c1 | 1370751 | [C][O][C][=C][C][=N][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][=C][Ring2][Ring1][C] | c14ccnc5c1.C16CCC7CC1.C36=O.C7(N)=O.CO4.N35 |
CCc1ccc(CNC(=O)CNC(=O)c2cc(F)cc(F)c2)s1 | 779950 | [C][C][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][S][Ring2][Ring1][Branch1] | c17cc(F)cc(F)c1.c18ccc9s1.C3(=O)C6.C47=O.CC8.C59.N35.N46 |
COC(=O)c1c(C)[nH]c(-c2csc(C)n2)c1C | 1602422 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch1][O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][=C][Ring1][N][C] | c14c(C)[nH]c5c1C.c15csc(C)n1.C34=O.CO3 |
COc1ccc(NC(=O)N2CCc3sccc3C2)cc1F | 652634 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][F] | N15CCc2sccc2C1.c16ccc7cc1F.C45=O.CO6.N47 |
COc1ccc(N2CC(C(=O)NCc3ncc(C)o3)CC2=O)cc1 | 1022529 | [C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][=N][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][C][Ring1][#C][=O][C][=C][Ring2][Ring1][=Branch1] | c15ccc9cc1.N19CC7CC1=O.c18ncc(C)o1.C47=O.CO5.N46.C68 |
Cc1ccc(CNC(=O)Cn2nc(C)cc2C)cc1 | 290855 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][C] | Cc1ccc6cc1.n15nc(C)cc1C.C3(=O)C5.C46.N34 |
CCCn1c(C2CCN(C(=O)c3ccco3)C2)nc2cccnc21 | 1574535 | [C][C][C][N][C][Branch2][Ring1][Branch1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][N][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | n16c7nc2cccnc21.C17CCN4C1.c15ccco1.CCC6.C45=O |
Cc1csc(CNC(=O)NCc2csc(C)n2)n1 | 607672 | [C][C][=C][S][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][=N][Ring1][P] | Cc1csc7n1.c18csc(C)n1.C34=O.C57.N35.N46.C68 |
COc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1 | 2635 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c18ccc2c(c1)OCO2.c16ccc7cc1.C45=O.CO6.N47.N58 |
COCCn1c2c(ccc1=O)CC(NCc1ccc(F)cc1)CC2 | 1511049 | [C][O][C][C][N][C][=C][Branch1][#Branch1][C][=C][C][Ring1][=Branch1][=O][C][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] | n16c2c(ccc1=O)CC5CC2.c17ccc(F)cc1.C3C6.CO3.N45.C47 |
O=C(NCc1cccc(F)c1)Nc1ccc(C(=O)NC2CC2)cc1 | 587782 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][N] | c1%10cccc(F)c1.c17ccc9cc1.O=C34.C59=O.C18CC1.N36.C6%10.N47.N58 |
Cc1ccc(S(=O)(=O)N2COCC2(C)C)cc1 | 1769952 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][O][C][C][Ring1][Branch1][Branch1][C][C][C][C][=C][Ring1][S] | Cc1ccc(S3(=O)=O)cc1.N13COCC1(C)C |
CCn1c(SCC(=O)N2CCCC2)nnc1-c1ccncc1 | 34993 | [C][C][N][C][Branch1][=C][S][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=N][N][=C][Ring1][=C][C][=C][C][=N][C][=C][Ring1][=Branch1] | n15c6nnc17.c17ccncc1.N13CCCC1.C4C3=O.CC5.S46 |
CC(C(=O)N1CCCC(COc2ccc(F)cc2)C1)n1ccnc1 | 299975 | [C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][#C][N][C][=C][N][=C][Ring1][Branch1] | N13CCCC7C1.c15ccc(F)cc1.CC6C3=O.n16ccnc1.C47.O45 |
CCOc1ccc(OC(=O)Cn2c(C)c(C)sc2=O)cc1 | 895169 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][Branch1][C][C][S][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][C] | n17c(C)c(C)sc1=O.c15ccc6cc1.C3(=O)C7.CC4.O45.O36 |
CC(NC(=O)NCC1CCCO1)c1cccc(OC(F)F)c1 | 633508 | [C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2] | c18cccc4c1.C17CCCO1.O4C(F)F.CC58.C23=O.N25.N36.C67 |
O=C(CCc1ccccc1F)OCCN1CCCC1=O | 825930 | [O][=C][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][C][C][N][C][C][C][C][Ring1][Branch1][=O] | c15ccccc1F.N14CCCC1=O.O=C2CC5.C3C4.O23 |
CCc1cccc(NC(=O)CNC(=O)Nc2cnccc2C)c1 | 1322624 | [C][C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c19cccc7c1.c18cnccc1C.C3(=O)C6.C45=O.CC9.N37.N46.N58 |
CN(Cc1ccccc1Br)C(C(N)=O)c1ccccc1 | 1667679 | [C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc1Br.c15ccccc1.C35C(N)=O.CN23.C24 |
O=C(NCCc1cccnc1)NCc1ccnc(OC2CCC2)c1 | 1341626 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O] | c1%10ccnc5c1.c19cccnc1.C16CCC1.O=C34.C7C9.N37.N48.C8%10.O56 |
CCCC(=O)NCC(=O)N1CCc2cc(Br)ccc21 | 683623 | [C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2] | N14CCc2cc(Br)ccc21.CCCC3=O.C5C4=O.N35 |
COc1cccc(C(=O)N2CCC(CN3CCOCC3)C2)c1F | 1398303 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N][=C][Ring2][Ring1][Ring2][F] | c15cccc7c1F.N14CCC8C1.N16CCOCC1.C47=O.CO5.C68 |
CCCC(=O)N(CCC)Cc1cc2cc(C)ccc2[nH]c1=O | 258982 | [C][C][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][=C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][NH1][C][Ring1][O][=O] | c16cc2cc(C)ccc2[nH]c1=O.CCCC3=O.N345.C4CC.C56 |
Cc1ccc(-n2cnc3sc4c(c3c2=O)CCC4)cc1 | 15549 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | n15cnc2sc3c(c2c1=O)CCC3.Cc1ccc5cc1 |
CSc1ncccc1C(=O)N(C)Cc1cc(C)no1 | 1619356 | [C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1] | c16ncccc14.c15cc(C)no1.C24=O.N23C.CS6.C35 |
O=C(Oc1ccccc1F)C1CCN(c2cc(F)cc(F)c2)C1=O | 896529 | [O][=C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C][N][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][=N][=O] | c16cc(F)cc(F)c1.c14ccccc1F.C15CCN6C1=O.O=C35.O34 |
Cc1ccc(C(=O)Nc2ccccc2OCC(F)(F)F)cn1 | 361570 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring2][Ring1][Branch1] | Cc1ccc7cn1.c16ccccc15.C4C(F)(F)F.C37=O.N36.O45 |
Cc1cccnc1NC(=O)c1ccc(-n2cccc2)cc1 | 196819 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O] | Cc1cccnc14.c15ccc6cc1.n16cccc1.C35=O.N34 |
CC(C)NC(=O)CNc1ncnc2scc(-c3ccccc3)c12 | 1605717 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=N][C][=N][C][S][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=Ring1][O] | c17ncnc2scc8c12.c18ccccc1.C4(=O)C6.CC5C.N45.N67 |
CC(C)(C)C(C#N)NC(=O)Cc1cccc(OCC#N)c1 | 1355995 | [C][C][Branch1][C][C][Branch1][C][C][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Branch1][O][C][C][#N][=C][Ring1][#Branch2] | CC(C)(C)C5C#N.c16cccc4c1.C2(=O)C6.C3C#N.N25.O34 |
C#CCOc1ccc(N(C)C(=O)Cn2cccn2)cc1 | 1270049 | [C][#C][C][O][C][=C][C][=C][Branch1][P][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][S] | c15ccc6cc1.n17cccn1.C3(=O)C7.C#CC4.N36C.O45 |
CCn1c(C)cc(C(=O)NC(C#N)c2ccc(F)cc2F)c1C | 924129 | [C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][Ring2][C] | n16c(C)cc5c1C.c17ccc(F)cc1F.C47C#N.C35=O.CC6.N34 |
Cc1cc(C(F)(F)F)nn1CC(=O)Nc1ccc2c(c1)OCCO2 | 398980 | [C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c14ccc2c(c1)OCCO2.Cc1cc6nn15.C6(F)(F)F.C5C3=O.N34 |
Cn1cc(COC(=O)c2cccc(OCC(F)F)n2)cn1 | 1357509 | [C][N][C][=C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O][C][=N][Ring2][Ring1][Ring2] | c17cccc6n1.Cn1cc8cn1.C5C(F)F.C37=O.C48.O34.O56 |
Cc1ccn2c(=O)c(C(=O)N3CCCC3(C)C)cnc2c1 | 1152881 | [C][C][C][=C][N][C][=Branch1][C][=O][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][Branch1][C][C][C][=C][N][=C][Ring1][S][C][=Ring2][Ring1][Ring2] | Cc1ccn2c(=O)c5cnc2c1.N14CCCC1(C)C.C45=O |
CCC(CC)(c1ccccc1)c1nccc(CO)n1 | 849099 | [C][C][C][Branch1][Ring1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][Branch1][Ring1][C][O][=N][Ring1][Branch2] | c12nccc3n1.CCC24CC.c14ccccc1.C3O |
COc1ccc(CC(=O)Nc2ccc3c(c2)OCO3)cc1C | 260316 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][C] | c16ccc2c(c1)OCO2.c15ccc7cc1C.C7C4=O.CO5.N46 |
NC(=O)c1cncc(Oc2ncnc3sccc23)c1 | 1540418 | [N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][#C][O][C][=N][C][=N][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][=C][Ring1][S] | c14ncnc2sccc12.c16cncc5c1.NC6=O.O45 |
C=CCOC1CCC2C1OCCN2C(=O)c1cccn1C | 1926402 | [C][=C][C][O][C][C][C][C][C][Ring1][Branch1][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C] | C15CCC2C1OCCN23.c16cccn1C.C=CC4.C36=O.O45 |
CC1CS(=O)(=O)N(c2ccc(Br)cc2)C1=O | 558533 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][=C][=O] | CC1CS(=O)(=O)N3C1=O.c13ccc(Br)cc1 |
CC(CCCO)NC(=O)NC1CCC(c2ccccc2)CC1 | 1730210 | [C][C][Branch1][Branch1][C][C][C][O][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | C16CCC7CC1.CC5CCCO.c17ccccc1.C34=O.N35.N46 |
C=CCn1nnnc1SCC(=O)Nc1ccccc1F | 165581 | [C][=C][C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c14ccccc1F.n15nnnc16.C3C2=O.C=CC5.S36.N24 |
N#Cc1ccc(CN2CCN(C(=O)C3(C#N)CCCC3)CC2)cc1 | 424029 | [N][#C][C][=C][C][=C][Branch2][Ring1][O][C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][C][C][C][Ring1][#Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch1] | N#Cc1ccc7cc1.N15CCN4CC1.C16(C#N)CCCC1.C46=O.C57 |
CC(NC(=O)c1ccc2c(c1)OCCCO2)c1nnc2n1CCC2 | 601390 | [C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1] | c15ccc2c(c1)OCCCO2.c16nnc2n1CCC2.CC46.C35=O.N34 |
O=C1COc2ccccc2N1Cc1nc(-c2ccc(Cl)cc2)no1 | 865295 | [O][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][O][Ring1][N] | O=C1COc2ccccc2N1C3.c14ccc(Cl)cc1.c13nc4no1 |
O=C(CSc1nc2ccccc2o1)c1ccccn1 | 1609640 | [O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15nc2ccccc2o1.c14ccccn1.O=C4C3.S35 |
Nc1ccc(S(=O)(=O)NCC(=O)NC2CC2)cc1 | 482876 | [N][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][P] | Nc1ccc(S5(=O)=O)cc1.C4C3=O.C16CC1.N45.N36 |
Cc1ccccc1C1(O)CCN(c2nccc(-c3ncnn3C)n2)C1 | 366775 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][N][Branch2][Ring1][Ring1][C][=N][C][=C][C][Branch1][=Branch2][C][=N][C][=N][N][Ring1][Branch1][C][=N][Ring1][N][C][Ring2][Ring1][C] | Cc1ccccc16.C16(O)CCN4C1.c14nccc5n1.c15ncnn1C |
COCCNC(=O)c1cc(-c2cc(C)oc2C)nc2onc(C)c12 | 1787321 | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][=N][C][O][N][=C][Branch1][C][C][C][Ring1][P][=Ring1][=Branch1] | c16cc7nc2onc(C)c12.c17cc(C)oc1C.C4C5.C36=O.CO4.N35 |
Cc1csc(NC(=O)NC2CC(C)(C)OC2=O)n1 | 1272517 | [C][C][=C][S][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#Branch1][=O][=N][Ring1][P] | C16CC(C)(C)OC1=O.Cc1csc5n1.C34=O.N35.N46 |
Cc1cc(C)c(NC(=O)CCn2c(=O)n(C)c3ccccc32)c(C)c1 | 236534 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] | n16c(=O)n(C)c2ccccc21.Cc1cc(C)c5c(C)c1.C4(=O)CC6.N45 |
CC(C)(O)CNC(=O)c1ccc(-c2cscn2)cc1 | 1904290 | [C][C][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][C][=C][Ring1][O] | c15ccc6cc1.CC(C)(O)C4.c16cscn1.C35=O.N34 |
CCOC(=O)CC(C)CNC(=O)NC1CCc2ccccc21 | 1341596 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N5C1CCc2ccccc21.C3(=O)CC(C)C7.C45=O.CC6.O36.N47 |
CCCNC(=O)c1cc(N2CCCC2)n2nccc2n1 | 872509 | [C][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][N][=C][C][=C][Ring1][Branch1][N][=Ring1][=C] | c16cc5n2nccc2n1.N15CCCC1.CCC4.C36=O.N34 |
CC(=O)NC(C(=O)OC(C)C(=O)Nc1cc(C)on1)C1CCCC1 | 1633396 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1] | c17cc(C)on1.C68C2=O.C5(C)C4=O.C18CCCC1.CC3=O.N36.O25.N47 |
CCCn1cccc(C(N)c2ccc(OC)cc2OC)c1=O | 1249243 | [C][C][C][N][C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][C][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][C][Ring2][Ring1][C][=O] | n15cccc6c1=O.c17ccc3cc14.CCC5.C67N.O3C.O4C |
CC(C)c1nnnn1CC(=O)NCc1csc(=O)[nH]1 | 1333333 | [C][C][Branch1][C][C][C][=N][N][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][=C][S][C][=Branch1][C][=O][NH1][Ring1][=Branch1] | c15nnnn14.c16csc(=O)[nH]1.C4C2=O.CC5C.N23.C36 |
CC(C(=O)OCc1ccccc1C(N)=O)N1CCc2ccccc2C1 | 1369272 | [C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | N15CCc2ccccc2C1.c17ccccc16.CC5C3=O.C6(N)=O.O34.C47 |
CC(OCC(F)(F)F)C(=O)Nc1ccc(N2CCOCC2)nc1 | 419208 | [C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N] | c17ccc6nc1.N16CCOCC1.CC4C3=O.C5C(F)(F)F.O45.N37 |
C#CCN1CCN(CC(=O)NCCc2ccc(C(C)C)cc2)CC1 | 1367702 | [C][#C][C][N][C][C][N][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][Branch1] | N14CCN5CC1.c17ccc8cc1.C5C3=O.C#CC4.C6C7.C8(C)C.N36 |
CC1CCN(C(=O)c2cccc(OCC(F)F)n2)C1C | 1355940 | [C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O][C][Ring2][Ring1][C][C] | CC1CCN3C1C.c16cccc5n1.C4C(F)F.C36=O.O45 |
CCC(C)OC(=O)Cn1nc(C#N)cc1-c1ccccc1 | 1128428 | [C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][Ring1][C][#N][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | n14nc(C#N)cc15.c15ccccc1.CCC3C.C2(=O)C4.O23 |
O=C(Nc1nnc(C(F)(F)F)s1)N1CCc2sccc2C1 | 810226 | [O][=C][Branch2][Ring1][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][=Branch2][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] | N14CCc2sccc2C1.c15nnc6s1.C6(F)(F)F.O=C34.N35 |
O=C(Nc1cccc(F)c1)c1cc2ccccn2n1 | 463670 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c15cc2ccccn2n1.c14cccc(F)c1.O=C35.N34 |
O=C(NC(Cc1ccccc1)C1CC1)c1cccnc1 | 1118808 | [O][=C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][N][=C][Ring1][=Branch1] | c16ccccc1.c14cccnc1.C35C6.O=C24.C15CC1.N23 |
Cc1ocnc1CNC(=O)Nc1ccc(F)cc1Cl | 1744208 | [C][C][O][C][=N][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl] | c15ccc(F)cc1Cl.Cc1ocnc16.C23=O.C46.N24.N35 |
Cc1cc(-c2nnn(Cc3nnc(C4CCC4)o3)n2)ccc1F | 1869972 | [C][C][=C][C][Branch2][Ring1][#Branch2][C][N][=N][N][Branch1][P][C][C][=N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][O][Ring1][=Branch2][N][=Ring1][#C][=C][C][=C][Ring2][Ring1][Branch1][F] | Cc1cc8ccc1F.c18nnn5n1.c16nnc7o1.C17CCC1.C56 |
CC(=O)c1ccc(NCCC(O)c2ccc(F)cc2)cc1 | 709741 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c15ccc4cc1.c16ccc(F)cc1.C3CC6O.CC5=O.N34 |
Cc1nccn1-c1ncccc1NC(=O)CCCc1ccccc1 | 1671206 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ncccc13.Cc1nccn15.C2(=O)CCC4.c14ccccc1.N23 |
Cn1ccnc1S(=O)(=O)Cc1csc(-c2ccsc2)n1 | 1134481 | [C][N][C][=C][N][=C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][S][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][#Branch2] | Cn1ccnc1S(=O)(=O)C3.c13csc4n1.c14ccsc1 |
OC(CNCc1ccc(F)c(F)c1)c1cccs1 | 1837166 | [O][C][Branch2][Ring1][C][C][N][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][C][=C][S][Ring1][Branch1] | c15ccc(F)c(F)c1.c14cccs1.OC4C2.N23.C35 |
O=C(NC1CC1)C1COC(=O)N1Cc1ccccn1 | 1519637 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][C][O][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | C14COC(=O)N15.c16ccccn1.O=C24.C13CC1.N23.C56 |
N#Cc1cccc(OS(=O)(=O)c2ccc(F)cc2F)c1 | 625868 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C] | O3S(=O)(=O)c1ccc(F)cc1F.N#Cc1cccc3c1 |
COc1ccc(NC(=O)c2cc(-c3ccccc3Cl)on2)cn1 | 438988 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][N][=Ring1][N][C][=N][Ring2][Ring1][Branch1] | c15ccc6cn1.c18ccccc1Cl.c17cc8on1.C47=O.CO5.N46 |
Cc1ccc(S(=O)(=O)CC(=O)N(C)CC2CC2)c(C)c1 | 1700364 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Ring1][Ring1][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | Cc1ccc(S(=O)(=O)CC3=O)c(C)c1.N34C.C15CC1.C45 |
Cn1cccc1CNc1ccc(Cn2cncn2)cc1 | 1839379 | [C][N][C][=C][C][=C][Ring1][Branch1][C][N][C][=C][C][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][N] | c14ccc7cc1.Cn1cccc16.n15cncn1.C36.N34.C57 |
CC(C)N(CCC#N)C(=O)CCCc1ccccc1 | 571923 | [C][C][Branch1][C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)CCC5.c15ccccc1.C4CC#N.CC3C.N234 |
CCCn1nccc1NC(=O)CCOc1ccccc1F | 1060462 | [C][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c14ccccc1F.n16nccc15.C2(=O)CC3.CCC6.N25.O34 |
CCC(O)CN1CCN(C(=O)Cc2c[nH]c3cccc(C)c23)CC1 | 992023 | [C][C][C][Branch1][C][O][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] | c16c[nH]c2cccc(C)c12.N15CCN4CC1.CCC(O)C5.C4(=O)C6 |
OCCc1nc2ccccc2n1CC1CC1(Cl)Cl | 181791 | [O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][C][Ring1][Ring1][Branch1][C][Cl][Cl] | c14nc2ccccc2n13.C15CC1(Cl)Cl.OCC4.C35 |
CCCNC(=O)C(C)Sc1cccc(OC)c1 | 806668 | [C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] | c16cccc3c1.C2(=O)C5C.CCC4.N24.S56.O3C |
COc1ccc(OCC(=O)Nc2ccccc2F)c(N)c1 | 304257 | [C][O][C][=C][C][=C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][C][N][=C][Ring2][Ring1][Ring1] | c15ccc6c(N)c1.c17ccccc1F.C4C3=O.CO5.O46.N37 |
Cn1cc(CNC(=O)NCc2cc(Cl)ccc2OC(F)F)cn1 | 1272958 | [C][N][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][Branch1][C][F][F][C][=N][Ring2][Ring1][=Branch1] | c19cc(Cl)ccc15.Cn1cc8cn1.O5C(F)F.C34=O.C68.N36.N47.C79 |
CC1CCN(C(=O)c2ccc(-n3cccn3)nc2)C1 | 890241 | [C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][N][=C][Ring1][O][C][Ring2][Ring1][C] | c15ccc6nc1.CC1CCN4C1.n16cccn1.C45=O |
Cc1nc2scc(-c3ccccc3)c2c(=O)n1CCC#N | 422526 | [C][C][=N][C][S][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][N][Ring1][S][C][C][C][#N] | Cc1nc2scc5c2c(=O)n14.c15ccccc1.C4CC#N |
COc1cccc(CCNC(=O)c2cnc3ccc(C)cn23)c1 | 1383573 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][Branch1][C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][=C][Ring2][Ring1][Branch1] | c17cnc2ccc(C)cn12.c15cccc8c1.C8C6.C47=O.CO5.N46 |
CCC(OC(=O)c1cnn(C)c1)C(=O)Nc1cc(C)on1 | 287648 | [C][C][C][Branch1][S][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1] | CCC4C3=O.c16cnn(C)c1.c15cc(C)on1.C26=O.O24.N35 |
COc1ccccc1C(=O)NCC(c1ccc(C)o1)N1CCOCC1 | 1624580 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c13ccccc16.c17ccc(C)o1.N15CCOCC1.C4C57.C26=O.CO3.N24 |
CC(C)N(CC(F)(F)F)C(=O)c1ncccc1O | 576635 | [C][C][Branch1][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][O] | c15ncccc1O.C4C(F)(F)F.CC3C.N234.C25=O |
CCCN1C(=O)C2(CC(O)=Nc3[nH]ncc32)c2ccccc21 | 1621886 | [C][C][C][N][C][=Branch1][C][=O][C][Branch1][S][C][C][Branch1][C][O][=N][C][NH1][N][=C][C][=Ring1][Branch1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | CCCN1C(=O)C2(CC(O)=Nc3[nH]ncc32)c2ccccc21 |
CC(C)c1cc(N2CC3CCC(C2)N(CC(=O)N(C)C)C3=O)ncn1 | 1746096 | [C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][=N][N][C][C][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][=N][=O][=N][C][=N][Ring2][Ring1][=Branch1] | N15CC2CCC(C1)N6C2=O.c17cc5ncn1.C6C4=O.CC7C.N4(C)C |
O=C(CO)N1CCCC2(CCC(=O)N(Cc3ccccn3)C2)C1 | 1038570 | [O][=C][Branch1][Ring1][C][O][N][C][C][C][C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C][C][Ring2][Ring1][Ring1] | N14CCCC2(CCC(=O)N5C2)C1.c16ccccn1.O=C4CO.C56 |
Cc1nc(C(=O)NCCc2n[nH]c(=O)[nH]2)c(-c2ccccc2)o1 | 1549292 | [C][C][=N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=N][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][=Branch1] | Cc1nc5c7o1.c16n[nH]c(=O)[nH]1.c17ccccc1.C35=O.C4C6.N34 |
O=C(c1cc(C2CC2)nc2onc(-c3ccco3)c12)N1CCCC1 | 626142 | [O][=C][Branch2][Ring1][=C][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][O][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][P][=Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1] | c15cc7nc2onc6c12.c16ccco1.N14CCCC1.O=C45.C17CC1 |
NC(=O)c1cc(OC2CC2)cc(S(N)(=O)=O)n1 | 1475444 | [N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch1][O][C][C][C][Ring1][Ring1][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=N][Ring1][=C] | c15cc4cc(S(N)(=O)=O)n1.NC5=O.C13CC1.O34 |
CCOc1cccc2cc(C(C)NC(=O)c3ccncc3)oc12 | 1216550 | [C][C][O][C][=C][C][=C][C][C][=C][Branch2][Ring1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][O][C][Ring2][Ring1][Ring2][=Ring1][S] | c16cccc2cc9oc12.c18ccncc1.C79C.C48=O.CC5.O56.N47 |
COC(=O)CCn1nnc(-c2ccc(OC)cc2)n1 | 1587575 | [C][O][C][=Branch1][C][=O][C][C][N][N][=N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][Ring1][=N] | c16ccc4cc1.n15nnc6n1.C3(=O)CC5.CO3.O4C |
CCC(=O)NCC(=O)NCCc1cccc(Br)c1OC | 1321940 | [C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][O][C] | c17cccc(Br)c14.CCC2=O.C5C3=O.C6C7.N25.N36.O4C |
COCCC(=O)C(C#N)c1c(F)cccc1Cl | 484658 | [C][O][C][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] | C2CC(=O)C3C#N.c13c(F)cccc1Cl.CO2 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.