SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCC(CC)C(=O)NC1CC(=O)N(c2cccc(OC)c2)C1 | 92222 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring1][=C] | CCC(CC)C3=O.C15CC(=O)N6C1.c16cccc4c1.N35.O4C |
CC(NC(=O)COc1ccc2c(c1)CCC(=O)N2)C1CCCCC1 | 1120264 | [C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][C][C][C][C][Ring1][=Branch1] | c15ccc2c(c1)CCC(=O)N2.C17CCCCC1.C3(=O)C4.CC67.N36.O45 |
CN(C(=O)c1ccc(CNC(=O)C2CCCC2)cc1)c1nccs1 | 925279 | [C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C][C][=N][C][=C][S][Ring1][Branch1] | c18ccc9cc1.C17CCCC1.c16nccs1.CN36.C38=O.C47=O.C59.N45 |
CCN(CC)S(=O)(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O | 50986 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][C][C][N][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O] | c15c(C)n(C)n6c1=O.N34S(=O)(=O)N5.c16ccccc1.CC3.C4C |
COC(=O)C1=C(C)N(CC2CC2)C(=O)NC1c1ccsc1 | 775144 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][Ring1][N][C][C][=C][S][C][=Ring1][Branch1] | C3(=O)C1=C(C)N4C(=O)NC16.c16ccsc1.C15CC1.CO3.C45 |
COc1cccc(-n2cnnc2SC(C)C#N)c1 | 124276 | [C][O][C][=C][C][=C][C][Branch1][#C][N][C][=N][N][=C][Ring1][Branch1][S][C][Branch1][C][C][C][#N][=C][Ring1][S] | c13cccc5c1.n15cnnc16.C4(C)C#N.CO3.S46 |
CCN(Cc1ccccc1NC(=O)NCc1ccccc1C)C(C)=O | 610883 | [C][C][N][Branch2][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][=O] | c19ccccc18.c1%10ccccc1C.N456.C23=O.C4(C)=O.CC5.C69.N28.N37.C7%10 |
Cc1cc2nnc(SCc3cccc4c3OCCO4)n2c(C)n1 | 1853917 | [C][C][=C][C][=N][N][=C][Branch1][P][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1][N][Ring1][P][C][Branch1][C][C][=N][Ring2][Ring1][=Branch1] | Cc1cc2nnc7n2c(C)n1.c16cccc2c1OCCO2.S57.C56 |
Cc1ccc(S(=O)(=O)N2CCCCC2C(N)=O)c2cccnc12 | 1819618 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][N][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1] | Cc1ccc(S3(=O)=O)c2cccnc12.N13CCCCC14.C4(N)=O |
COc1cccc2c1OCC(NC(=O)c1cc[nH]n1)C2 | 1151964 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][C][Ring1][=C] | c14cccc2c1OCC5C2.c16cc[nH]n1.C36=O.CO4.N35 |
COCCC1(C(=O)NCC2CCOC2C(C)C)CC1 | 1552589 | [C][O][C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][O][C][Ring1][Branch1][C][Branch1][C][C][C][C][C][Ring1][#C] | C19CCOC17.C168CC1.C4C8.C36=O.C7(C)C.CO4.N35.C59 |
Cc1cc(C)cc(CC(C)NC(=O)NCCCO)c1 | 1074497 | [C][C][=C][C][Branch1][C][C][=C][C][Branch1][S][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][O][=C][Ring2][Ring1][C] | Cc1cc6cc(C)c1.C6C4C.C5CCO.C23=O.N24.N35 |
O=C(OCC(=O)N1CCc2ccccc21)C1CCOCC1 | 827821 | [O][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1] | N14CCc2ccccc21.C16CCOCC1.C5C4=O.O=C36.O35 |
CCC(C)NC(=O)NC(C)c1ccc(OC)c(OC)c1 | 577495 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c18ccc4c5c1.CCC6C.C23=O.C78C.N26.N37.O4C.O5C |
Cc1ccc(-n2nc(CSc3nccn3C)cc2O)cc1C | 201248 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][N][=C][Branch1][O][C][S][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][Ring1][=N][O][C][=C][Ring2][Ring1][Ring2][C] | Cc1ccc6cc1C.n16nc5cc1O.c17nccn1C.C45.S47 |
Cc1cccc(COC2CC3CN(Cc4cccs4)CCN3C2)n1 | 1491882 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][O][C][C][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][N][Ring1][N][C][Ring1][#C][=N][Ring2][Ring1][#Branch1] | C16CC2CN7CCN2C1.Cc1cccc8n1.c19cccs1.C58.O56.C79 |
Cc1ccc(CCOC(=O)c2ccnnc2C)cc1 | 1463755 | [C][C][=C][C][=C][Branch1][P][C][C][O][C][=Branch1][C][=O][C][=C][C][=N][N][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][C] | Cc1ccc6cc1.c15ccnnc1C.C6C4.C35=O.O34 |
COc1ccn(C2OC(=O)C(C)(C)C2=O)c(=O)n1 | 120596 | [C][O][C][C][=C][N][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=O][C][=Branch1][C][=O][N][=Ring1][S] | C14OC(=O)C(C)(C)C1=O.c13ccn4c(=O)n1.CO3 |
Cc1cc(C)cc(OCCN2C(=O)Cc3cc(N)ccc32)c1 | 557244 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch1][O][C][C][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Ring1][O][=C][Ring2][Ring1][Branch1] | C4CN1C(=O)Cc2cc(N)ccc21.Cc1cc5cc(C)c1.O45 |
Cc1ccc(-c2cc3c(N4CCOCC4)nccn3n2)c(C)c1 | 908905 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][N][Ring1][N][N][=Ring1][#C][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | c16cc2c5nccn2n1.Cc1ccc6c(C)c1.N15CCOCC1 |
CCCn1c(=O)[nH]c(=O)c2cc(C(=O)NCc3cnn(C)c3)cnc21 | 768887 | [C][C][C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][N][=C][Ring1][S][Ring2][Ring1][=Branch1] | n17c(=O)[nH]c(=O)c2cc6cnc21.c18cnn(C)c1.CCC7.C46=O.N45.C58 |
CN(CC(O)C1CC1)C(=O)CCc1cnn(-c2ccccc2)c1 | 1729252 | [C][N][Branch1][O][C][C][Branch1][C][O][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O] | c16cnn7c1.c17ccccc1.C3(=O)CC6.C4C5O.CN34.C15CC1 |
CC1CCCC(CNC(=O)NCC(=O)NC2CC2)C1 | 1845179 | [C][C][C][C][C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][Ring2][Ring1][C] | CC1CCCC9C1.C7C5=O.C34=O.C18CC1.C69.N36.N47.N58 |
COc1ccccc1N1CCN(c2nc(C)c(CCO)c(=O)[nH]2)CC1 | 254689 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][Ring2][C][=N][C][Branch1][C][C][=C][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][NH1][Ring1][O][C][C][Ring1][P] | c14nc(C)c6c(=O)[nH]1.c13ccccc15.N15CCN4CC1.C6CO.CO3 |
Cc1ccc(CN(C(=O)CSc2ccc(O)cc2)C2CC2)o1 | 1150325 | [C][C][=C][C][=C][Branch2][Ring1][N][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][O][Ring2][Ring1][Branch1] | c18ccc(O)cc1.Cc1ccc7o1.C3(=O)C5.N346.C16CC1.C47.S58 |
O=C(CCNc1ncccn1)NCC1(c2cccs2)CCCC1 | 805408 | [O][=C][Branch1][N][C][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1][N][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch2] | c16ncccn1.C178CCCC1.O=C3CC4.c18cccs1.N46.N35.C57 |
COc1ccccc1N1CCC(NC(=O)N2CCOCC2C2CC2)C1 | 1911976 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][P] | c15ccccc16.N14CCOCC18.N16CCC7C1.C34=O.C18CC1.CO5.N37 |
CCCCC(=O)Nc1ccc(C2(C(=O)NCC)CC2)cc1 | 1679734 | [C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][C][Branch1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch2][C][=C][Ring1][=C] | c16ccc8cc1.CCCCC3=O.C178CC1.C47=O.N36.N45.C5C |
CC1(C)C(NC(=O)NCc2nnc3n2CCCCC3)C2CCOC21 | 1365728 | [C][C][Branch1][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][C][C][O][C][Ring1][Branch1][Ring2][Ring1][#Branch1] | c18nnc2n1CCCCC2.CC1(C)C7C2CCOC21.C45=O.N47.N56.C68 |
CCCOc1ccc(NC(=O)NC(C)CO)c(C)c1 | 1228997 | [C][C][C][O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][O][C][Branch1][C][C][=C][Ring1][#C] | c15ccc7c(C)c1.C6(C)CO.CCC4.C23=O.O45.N27.N36 |
CN(C)C(=O)C(C)(C)Oc1cc(C(F)(F)F)n(C)n1 | 8761 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Branch1][C][C][N][=Ring1][#Branch2] | c14cc5n(C)n1.C2(=O)C3(C)C.C5(F)(F)F.CN2C.O34 |
COc1cc(C)c(NC(=O)c2ccc(C)s2)cc1OC | 118961 | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][Ring1][S][O][C] | c14cc(C)c6cc15.c17ccc(C)s1.C37=O.CO4.N36.O5C |
COc1ccccc1S(=O)(=O)N(CCc1cccs1)C1CC1 | 1147400 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch2][C][C][C][=C][C][=C][S][Ring1][Branch1][C][C][C][Ring1][Ring1] | c12ccccc1S4(=O)=O.c16cccs1.N345.C3C6.C15CC1.CO2 |
NC(=O)CNC(=O)C1(c2ccc(Cl)cc2)CCC1 | 1052044 | [N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][O] | c16ccc(Cl)cc1.C156CCC1.NC(=O)C4.C35=O.N34 |
c1cncc(CN2CCOC3CN(Cc4nccs4)CCC3C2)c1 | 1496441 | [C][=C][N][=C][C][Branch2][Ring1][O][C][N][C][C][O][C][C][N][Branch1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1][C][C][C][Ring1][N][C][Ring1][P][=C][Ring2][Ring1][Branch2] | N15CCOC2CN6CCC2C1.c1cncc8c1.c17nccs1.C58.C67 |
CC(C)c1nnnn1CC(=O)NCc1ccc(F)cc1 | 1232131 | [C][C][Branch1][C][C][C][=N][N][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccc(F)cc1.c15nnnn14.C4C2=O.CC5C.N23.C36 |
O=C1NCC2(CCCN(C(=O)c3ccc4c(c3)CCO4)C2)O1 | 1006173 | [O][=C][N][C][C][Branch2][Ring1][=C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][Ring1][P][O][Ring2][Ring1][Branch1] | O=C1NCC2(CCCN5C2)O1.c16ccc2c(c1)CCO2.C56=O |
Cc1ccc(CN(C)C(=O)c2c[nH]nc2-c2ccc(F)cc2)s1 | 1118838 | [C][C][=C][C][=C][Branch2][Ring1][N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring2][Ring1][=Branch1] | c17ccc(F)cc1.Cc1ccc6s1.c15c[nH]nc17.N34C.C35=O.C46 |
O=S(=O)(NCCc1ccccn1)c1ccc(Br)cc1 | 452808 | [O][=S][=Branch1][C][=O][Branch1][N][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | O=S3(=O)c1ccc(Br)cc1.c14ccccn1.C2C4.N23 |
CCCNC(=O)Nc1cccc(-c2nnnn2CC)c1 | 1708397 | [C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][Ring1][=N] | c16cccc8c1.c18nnnn17.CCC5.C34=O.N35.N46.C7C |
NC(=O)NCc1ccc(C(=O)N(C2CCCCC2)C2CC2)cc1 | 945695 | [N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][C] | c19ccc8cc1.C16CCCCC1.NC3=O.C48=O.N467.C17CC1.N35.C59 |
CC1CC=CCC1COC(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1 | 989380 | [C][C][C][C][=C][C][C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch2][=N][Ring1][=C] | c15ccc2c(=O)n(C)c(=O)n(C)c2n1.CC1CC=CCC16.C35=O.C46.O34 |
CC(C)N(CCC(=O)N1CCNCC1)C(=O)c1ccc(F)cc1 | 614745 | [C][C][Branch1][C][C][N][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccc(F)cc1.N12CCNCC1.C5CC2=O.CC4C.N345.C36=O |
O=C(Nc1ccc2c(c1)C(=O)NCC2)c1ccc(C(F)(F)F)cc1 | 966618 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Ring1][Branch2][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c14ccc2c(c1)C(=O)NCC2.c15ccc6cc1.C6(F)(F)F.O=C35.N34 |
OCCCNc1cc(-c2ccccn2)nc(-c2ccccc2)n1 | 51283 | [O][C][C][C][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C] | c14cc5nc6n1.c15ccccn1.c16ccccc1.OCCC3.N34 |
COc1ccc(CN(C(=O)c2c(O)cc(F)cc2F)C2CC2)cc1 | 896644 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch1] | c17c(O)cc(F)cc1F.c14ccc8cc1.N356.C37=O.C16CC1.CO4.C58 |
Cc1ccc(CNc2nc(C)nc(OCC(C)C)c2N)cc1 | 1244837 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=N][C][Branch1][C][C][=N][C][Branch1][Branch2][O][C][C][Branch1][C][C][C][=C][Ring1][N][N][C][=C][Ring2][Ring1][Branch1] | c16nc(C)nc4c1N.Cc1ccc7cc1.C3C(C)C.C57.N56.O34 |
CCC1CN(C)c2ccccc2CN1C(=O)c1ccnc(F)c1 | 1304496 | [C][C][C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][C][F][=C][Ring1][#Branch1] | C15CN(C)c2ccccc2CN13.c14ccnc(F)c1.C34=O.CC5 |
CC(C)CCCNC(=O)C1CC(=O)N(Cc2ccccn2)C1 | 1096222 | [C][C][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N] | C15CC(=O)N6C1.CC(C)CCC4.c17ccccn1.C35=O.N34.C67 |
Cc1cc(NC(=O)CSc2nnc[nH]2)n(-c2ccc(F)cc2)n1 | 212452 | [C][C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][NH1][Ring1][Branch1][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring2][Ring1][=Branch1] | Cc1cc5n6n1.c16ccc(F)cc1.c17nnc[nH]1.C3(=O)C4.N35.S47 |
COc1ccc(C)cc1NC(=O)CCC(O)c1ccc(C)cc1 | 1838714 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c13ccc(C)cc14.C2(=O)CCC5O.c15ccc(C)cc1.CO3.N24 |
Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)nc2)oc2ccccc12 | 628462 | [C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][N][=C][Ring1][#Branch2][O][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1] | Cc1c5oc2ccccc12.c14ccc(S(C)(=O)=O)nc1.C35=O.N34 |
O=C(c1ccc2c(c1)OCO2)N1CCn2ncnc2C1 | 1031287 | [O][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][N][N][=C][N][=C][Ring1][Branch1][C][Ring1][=Branch2] | c14ccc2c(c1)OCO2.N13CCn2ncnc2C1.O=C34 |
CN(C)C(=O)C1CCCN1C(=O)Cc1ccc(F)cc1F | 1293943 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c15ccc(F)cc1F.C14CCCN13.C3(=O)C5.CN2C.C24=O |
O=C(OCc1ccc2nn[nH]c2c1)c1ccc2ccccc2n1 | 1103147 | [O][=C][Branch1][S][O][C][C][=C][C][=C][N][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] | c15ccc2ccccc2n1.c16ccc2nn[nH]c2c1.O=C35.O34.C46 |
COC(=O)C(NCC(F)(F)F)c1ccccc1Br | 497215 | [C][O][C][=Branch1][C][=O][C][Branch1][O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c15ccccc1Br.C2(=O)C35.C4C(F)(F)F.CO2.N34 |
Cc1ncsc1C(=O)NC(C)COc1ccccc1C(F)(F)F | 761799 | [C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | c14ccccc17.Cc1ncsc16.C5(C)C3.C7(F)(F)F.C26=O.N25.O34 |
CC(NC(=O)N(Cc1ccccc1)CC(C)(C)O)C1CCOC1 | 1483670 | [C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][O][C][C][C][O][C][Ring1][Branch1] | c18ccccc1.C6C(C)(C)O.C17CCOC1.CC47.C23=O.N356.N24.C58 |
O=C(NCCOc1ccccc1F)c1ccccc1F | 1626224 | [O][=C][Branch1][=C][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c14ccccc1F.c16ccccc1F.O=C26.C5C3.N25.O34 |
C=CCNC(=O)c1ccc(F)c(S(=O)(=O)NC(C)C)c1 | 617448 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][Ring1][=C] | c16ccc(F)c(S5(=O)=O)c1.C=CC3.C26=O.C4(C)C.N23.N45 |
Cc1nc(C)c(C(=O)OCc2cccc3cccnc23)s1 | 1783919 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][S][Ring2][Ring1][Ring2] | c17cccc2cccnc12.Cc1nc(C)c6s1.C46=O.O45.C57 |
O=C(c1cc(=O)n(-c2ccccc2)[nH]1)N1CCCC(c2ccn[nH]2)C1 | 914936 | [O][=C][Branch2][Ring1][Branch1][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][N][N][C][C][C][C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][Ring1][O] | c14cc(=O)n5[nH]1.N13CCCC6C1.c15ccccc1.c16ccn[nH]1.O=C34 |
Cc1cc(C(=O)Nc2ccncc2)c2ccc(F)cc2n1 | 435178 | [C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][C][Branch1][C][F][=C][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring2] | Cc1cc5c2ccc(F)cc2n1.c14ccncc1.C35=O.N34 |
O=C(CNC(=O)c1ccc2c(c1)OCO2)NCc1ccco1 | 180737 | [O][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][=C][C][=C][O][Ring1][Branch1] | c17ccc2c(c1)OCO2.c18ccco1.O=C3C5.C47=O.N45.N36.C68 |
OCc1nc2ccccc2n1CC(O)COc1ccc2c(c1)OCO2 | 985325 | [O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16nc2ccccc2n15.c14ccc2c(c1)OCO2.C5C(O)C3.OC6.O34 |
COC(=O)c1nc(NC(=O)c2cc(Cl)ccc2O)n[nH]1 | 600253 | [C][O][C][=Branch1][C][=O][C][=N][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][=N][NH1][Ring1][S] | c17cc(Cl)ccc1O.c16nc5n[nH]1.C36=O.C47=O.CO3.N45 |
CN(C)c1nc(CNC(=O)NC2CCCc3c2cnn3C)cs1 | 1075790 | [C][N][Branch1][C][C][C][=N][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][=C][S][Ring2][Ring1][Ring2] | N5C1CCCc2c1cnn2C.c17nc8cs1.CN7C.C45=O.C68.N46 |
Cc1nc(-c2ccc(NC(=O)C(C)NC(N)=O)cc2)cs1 | 1806211 | [C][C][=N][C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][C][N][=O][C][=C][Ring1][#C][=C][S][Ring2][Ring1][Ring2] | c17ccc6cc1.Cc1nc7cs1.C3(=O)C5C.C4(N)=O.N36.N45 |
CC(C)S(=O)(=O)c1ccc(F)c(C(=O)N=c2sccn2C)c1 | 994240 | [C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][=C][C][=Branch1][C][=O][N][=C][S][C][=C][N][Ring1][Branch1][C][=C][Ring1][S] | CC(C)S(=O)(=O)c1ccc(F)c3c1.C3(=O)N=c1sccn1C |
CC(C)c1c(C(=O)NCCO)nnn1-c1cccc(C(F)(F)F)c1 | 289964 | [C][C][Branch1][C][C][C][=C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][O][N][=N][N][Ring1][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | c15c4nnn17.c17cccc6c1.C6(F)(F)F.CC5C.C24=O.C3CO.N23 |
COC(=O)c1cccnc1N1CCOC(c2ccc(C)o2)C1 | 1550094 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][O][C][Branch1][O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][Ring1][N] | c15cccnc14.N14CCOC6C1.c16ccc(C)o1.C35=O.CO3 |
CC1CN(CCNC(=O)c2ccc3[nH]cnc3c2)CC(C)O1 | 326516 | [C][C][C][N][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][Branch1][C][C][O][Ring2][Ring1][Branch1] | c17ccc2[nH]cnc2c1.CC1CN5CC(C)O1.C5C6.C47=O.N46 |
CC(NC(=O)Cn1ncc2ccccc2c1=O)c1ccncc1 | 1062938 | [C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][C][=N][C][=C][Ring1][=Branch1] | n15ncc2ccccc2c1=O.c16ccncc1.C3(=O)C5.CC46.N34 |
CC(=O)c1cccc(OCC(=O)NCc2nc3ccccc3s2)c1 | 414907 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][Ring2][Ring1][Branch1] | c19nc2ccccc2s1.c18cccc6c1.C5C4=O.CC8=O.O56.N47.C79 |
Cc1nc(NC(=O)C2CC2c2ccccc2)sc1C(=O)N(C)C | 127165 | [C][C][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][P][C][=Branch1][C][=O][N][Branch1][C][C][C] | Cc1nc5sc16.c18ccccc1.C17CC18.C37=O.C46=O.N4(C)C.N35 |
COc1ccccc1NC(=O)c1csc2c1CCCO2 | 1173675 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][S][C][=C][Ring1][Branch1][C][C][C][O][Ring1][=Branch1] | c16csc2c1CCCO2.c14ccccc15.C36=O.CO4.N35 |
COc1ccc(OC)c(-c2ccc(SC)nn2)c1 | 114620 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][S][C][N][=N][Ring1][Branch2][=C][Ring1][S] | c13ccc4c6c1.c16ccc5nn1.CO3.O4C.S5C |
CCOc1c(Cl)cc(C(=O)Nc2ncccc2C)cc1OC | 200066 | [C][C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][P][O][C] | c15c6cc8cc1Cl.c17ncccc1C.C38=O.CC4.O45.N37.O6C |
O=C(NCCSc1cn[nH]n1)c1nc2c(s1)CCCC2 | 915391 | [O][=C][Branch1][N][N][C][C][S][C][C][=N][NH1][N][=Ring1][Branch1][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1] | c16nc2c(s1)CCCC2.c17cn[nH]n1.O=C36.C4C5.N34.S57 |
COc1cccc(CN2CC3COCC3(c3nnc(C)o3)C2)c1 | 1513501 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][C][C][O][C][C][Ring1][Branch1][Branch1][O][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][C][Ring1][=C][=C][Ring2][Ring1][Branch1] | N15CC2COCC27C1.c14cccc6c1.c17nnc(C)o1.CO4.C56 |
Cn1c(NCCO)nc2sc3c(c2c1=O)CCCC3 | 558902 | [C][N][C][Branch1][Branch1][N][C][C][O][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][=N][=O][C][C][C][C][Ring1][=Branch2] | Cn1c5nc2sc3c(c2c1=O)CCCC3.C4CO.N45 |
CC1CCN(C(=O)c2ccc(NC(=O)C3CC(=O)N(C)C3)cc2)CC1 | 1231869 | [C][C][C][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][C][C][Ring2][Ring1][Branch2] | CC1CCN4CC1.c18ccc6cc1.C17CC(=O)N(C)C1.C48=O.C57=O.N56 |
CC(Sc1ncn[nH]1)C(=O)N1CCc2ccccc2C1 | 1826297 | [C][C][Branch1][=Branch2][S][C][=N][C][=N][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | N13CCc2ccccc2C1.CC4C3=O.c15ncn[nH]1.S45 |
COc1ccc(C(=O)C(C)Sc2ccccn2)cc1 | 457168 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][P] | c13ccc5cc1.c16ccccn1.C5(=O)C4C.CO3.S46 |
CCCCCNC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1 | 928721 | [C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O] | c14ccc(Cl)c(S(C)(=O)=O)c1.CCCCC3.C24=O.N23 |
Cc1ncc(C(=O)N2CCOC(c3ccccn3)C2)cn1 | 1030069 | [C][C][=N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][C][=N][Ring2][Ring1][Ring2] | Cc1ncc5cn1.N14CCOC6C1.c16ccccn1.C45=O |
COc1cc(N)cnc1N1CCN(c2cccc(C)c2)CC1 | 1136853 | [C][O][C][=C][C][Branch1][C][N][=C][N][=C][Ring1][#Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | c13cc(N)cnc14.N14CCN5CC1.c15cccc(C)c1.CO3 |
CCN(CC)S(=O)(=O)c1cc(OC)c(C)cc1C | 1591935 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][C][C][=C][Ring1][=Branch2][C] | S5(=O)(=O)c1cc2c(C)cc1C.N345.CC3.C4C.O2C |
COc1ccc(C(=O)N(C)Cc2ccccc2F)c(OC)c1 | 715535 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c14ccc7c5c1.c18ccccc1F.C37=O.N36C.CO4.C68.O5C |
CC1Oc2ccc(C(O)CN3CCOCC3)cc2NC1=O | 843350 | [C][C][O][C][=C][C][=C][Branch1][=C][C][Branch1][C][O][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][N][C][Ring2][Ring1][Ring1][=O] | CC1Oc2ccc5cc2NC1=O.N14CCOCC1.C5(O)C4 |
CC(C)(C)NC(=O)c1nc2ncc(Br)cn2n1 | 895180 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][Branch1][C][Br][=C][N][Ring1][#Branch1][N][=Ring1][#Branch2] | c15nc2ncc(Br)cn2n1.CC4(C)C.C35=O.N34 |
CCOC(=O)C1CC(=O)N(c2cc(C)cc(C)c2)C1 | 614242 | [C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][=C] | c16cc(C)cc(C)c1.C15CC(=O)N6C1.C35=O.CC4.O34 |
Cc1nn2c(CNC(=O)c3cc(F)ccc3Cl)c(C)nc2s1 | 871005 | [C][C][=N][N][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Cl][=C][Branch1][C][C][N][=C][Ring2][Ring1][C][S][Ring2][Ring1][Branch1] | Cc1nn2c7c(C)nc2s1.c16cc(F)ccc1Cl.C46=O.C57.N45 |
C=CCNS(=O)(=O)c1ccc(NC(=O)C(C)(C)C)cc1 | 99833 | [C][=C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=N] | S4(=O)(=O)c1ccc5cc1.C2(=O)C(C)(C)C.C=CC3.N34.N25 |
O=C(NCc1ccc(F)cc1)c1cc(N2CCCC2)n2nccc2n1 | 872519 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][N][=C][C][=C][Ring1][Branch1][N][=Ring1][=C] | c16cc5n2nccc2n1.c17ccc(F)cc1.N15CCCC1.O=C36.N34.C47 |
CN(C)c1ccc(C(=O)Nc2cc(Cl)c(N)c(Cl)c2)cn1 | 631184 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][N][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][=N][Ring2][Ring1][C] | c15cc(Cl)c(N)c(Cl)c1.c14ccc6cn1.CN4C.C36=O.N35 |
COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 | 152078 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][C] | S5(=O)(=O)c1ccc2c(c1)CCC2.C16CCN5CC1.C46=O.CO4 |
CCCCCn1ccc2nc(OC)c(C#N)cc2c1=O | 911199 | [C][C][C][C][C][N][C][=C][C][=N][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][#Branch2][C][Ring1][=C][=O] | n14ccc2nc3c(C#N)cc2c1=O.CCCCC4.O3C |
Cc1c(-c2ccc(OCC3CCCO3)cc2)n[nH]c1CO | 1684289 | [C][C][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=N][=N][NH1][C][=Ring2][Ring1][C][C][O] | Cc1c8n[nH]c17.c18ccc5cc1.C16CCCO1.O45.C46.C7O |
COCC(=O)Nc1cc(OC)c(OC)cc1Br | 768608 | [C][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][Br] | c16cc4c5cc1Br.C3C2=O.CO3.N26.O4C.O5C |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.