SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(Nc1cccc(OC2CCCC2)c1)c1cnn2c1OCCC2 | 1714397 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][N][C][C][=N][N][C][=Ring1][Branch1][O][C][C][C][Ring1][=Branch1] | c17cnn2c1OCCC2.c16cccc5c1.C14CCCC1.O=C37.N36.O45 |
CC(=O)Oc1ccc(NC(=O)c2ccccc2)c2ccccc12 | 50764 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1] | c15ccc6c2ccccc12.c17ccccc1.CC3=O.C47=O.O35.N46 |
COC(=O)c1cccc(C(=O)Nc2cc(C(C)C)n[nH]2)c1 | 850967 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][NH1][Ring1][Branch2][=C][Ring1][P] | c16cccc7c1.c15cc8n[nH]1.C36=O.C47=O.C8(C)C.CO3.N45 |
CCC1CN(C)c2ccccc2CN1C(=O)C1CC1 | 1904627 | [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][Ring1][Ring1] | C15CN(C)c2ccccc2CN13.C34=O.C14CC1.CC5 |
O=C(C1CC1)N1CCN(Cc2ccc(Br)cn2)CC1 | 1201950 | [O][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][C][Ring1][=C] | N13CCN4CC1.c16ccc(Br)cn1.O=C35.C15CC1.C46 |
COc1ncc(C)cc1NC(=O)c1cccc(OCC(F)F)n1 | 1355785 | [C][O][C][=N][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O] | c14ncc(C)cc16.c17cccc5n1.C3C(F)F.C27=O.CO4.N26.O35 |
O=C(NCc1ccc2c(c1)OCO2)c1nc(-c2cnccn2)no1 | 569030 | [O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O] | c16ccc2c(c1)OCO2.c15nc7no1.c17cnccn1.O=C35.N34.C46 |
Cc1cc(C)n2cc(CN3CCN(Cc4ccccn4)CC3)nc2n1 | 885545 | [C][C][C][=C][Branch1][C][C][N][C][=C][Branch2][Ring1][Branch1][C][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][N][=C][Ring2][Ring1][Ring1][N][=Ring2][Ring1][Branch2] | Cc1cc(C)n2cc7nc2n1.N15CCN6CC1.c18ccccn1.C57.C68 |
CCNC(=O)c1cccc(CNC(=O)c2ccc(OC)nn2)c1 | 1179603 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][N][=N][Ring1][Branch2][=C][Ring2][Ring1][C] | c19cccc%10c1.c18ccc5nn1.C39=O.C48=O.CC6.N36.C7%10.N47.O5C |
CCN(Cc1n[nH]c(=O)[nH]1)c1ccc(F)c(F)c1 | 1434512 | [C][C][N][Branch1][N][C][C][=N][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c14ccc(F)c(F)c1.c15n[nH]c(=O)[nH]1.N234.CC2.C35 |
CC(Oc1ccc(C#N)cc1)C(=O)NCC1CN2CCCC2CO1 | 1848644 | [C][C][Branch1][=C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][Ring1][Branch1][C][O][Ring1][=Branch2] | C17CN2CCCC2CO1.c15ccc(C#N)cc1.CC4C3=O.O45.N36.C67 |
CCNC(=O)COC(=O)c1ccc(N(C)C)cc1 | 74655 | [C][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2] | c17ccc6cc1.C3(=O)C4.C27=O.N6(C)C.CC5.N35.O24 |
Cn1c(=O)n(C)c2cc(CNn3nnnc3N)ccc21 | 158094 | [C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][Branch1][O][C][N][N][N][=N][N][=C][Ring1][Branch1][N][=C][C][=C][Ring1][=C][Ring2][Ring1][Ring1] | Cn1c(=O)n(C)c2cc4ccc21.C4Nn1nnnc1N |
CN(Cc1nc2ccccc2s1)S(=O)(=O)c1cnn(C)c1 | 640765 | [C][N][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | c15nc2ccccc2s1.S4(=O)(=O)c1cnn(C)c1.CN34.C35 |
O=C(c1cscn1)N1CCC2C(CCC(=O)N2C2CC2)C1 | 1463094 | [O][=C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][N][C][C][C][C][Branch1][#C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][Ring1][=C] | N13CCC2C(CCC(=O)N25)C1.c14cscn1.O=C34.C15CC1 |
O=C(NCc1ccccn1)c1ccccc1-c1ccccc1 | 38489 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc16.c15ccccn1.c16ccccc1.O=C24.N23.C35 |
CCOc1ccccc1OC1CCN(C(=O)CC(C)C2CC2)CC1 | 812568 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][C][Ring1][Ring1][C][C][Ring1][=C] | c16ccccc17.C15CCN3CC1.C3(=O)CC8C.C18CC1.CC4.O46.O57 |
Cc1ccc2c(c1)CCCN2C(=O)C1CCN(c2cnccn2)CC1 | 1895512 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | Cc1ccc2c(c1)CCCN23.C15CCN4CC1.c14cnccn1.C35=O |
CCn1cc(C(=O)NC(C)C(=O)Nc2ccc(C)cc2F)c(C)n1 | 980191 | [C][C][N][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][F][C][Branch1][C][C][=N][Ring2][Ring1][=Branch1] | c16ccc(C)cc1F.n18cc7c(C)n1.C5(C)C4=O.C37=O.CC8.N35.N46 |
COc1ccccc1OCCN(C)Cc1cnc2ccc(C#N)cn12 | 1415920 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Branch1][C][C][C][C][=C][N][=C][C][=C][C][Branch1][Ring1][C][#N][=C][N][Ring1][O][Ring1][Branch2] | c18cnc2ccc(C#N)cn12.c14ccccc15.C3C6.N67C.CO4.O35.C78 |
COc1ccc(-c2cnc(CNCCc3ccccn3)s2)cc1 | 1260524 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][N][=C][Branch1][=N][C][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c14ccc9cc1.c19cnc7s1.c18ccccn1.C6C8.CO4.C57.N56 |
CCc1nnc2n1CC(NC(=O)C1CCCN1C(C)=O)CC2 | 1554010 | [C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][Branch1][C][C][=O][C][C][Ring1][P] | c17nnc2n1CC5CC2.C16CCCN14.C36=O.C4(C)=O.CC7.N35 |
Cc1cn(CC(=O)N=c2[nH]ccn2CC(C)C)c2ccccc12 | 726869 | [C][C][=C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][=C][NH1][C][=C][N][Ring1][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1] | Cc1cn3c2ccccc12.C3C(=O)N=c1[nH]ccn14.C4C(C)C |
Cc1occc1C(=O)C(C#N)c1nc(N)nc(Nc2ccccc2)n1 | 686443 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=N][C][Branch1][C][N][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C] | c16nc3nc(N)n1.Cc1occc15.C5(=O)C6C#N.c14ccccc1.N34 |
CCOCC(=O)Nc1ccc2c(c1)CN(C(=O)CC)CC2 | 185468 | [C][C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][C][C][C][Ring1][O] | c17ccc2c(c1)CN4CC2.C6C3=O.C4(=O)CC.CC5.O56.N37 |
Cc1cc(C)nc(NCC2CCN(C(=O)OC(C)(C)C)C2)n1 | 1450028 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][=N][Ring2][Ring1][Branch1] | Cc1cc(C)nc7n1.C18CCN4C1.C5(C)(C)C.C34=O.N67.C68.O35 |
COC(C(=O)NCCNC(C)=O)c1ccccc1 | 829994 | [C][O][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][N][C][Branch1][C][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccccc1.C47C2=O.C5C6.C3(C)=O.CO4.N25.N36 |
O=C(Nc1ccc(OC(=O)C2CC3CCC2O3)cc1)c1cccs1 | 1041707 | [O][=C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][P][O][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][Branch1][C][=C][Ring1][S][C][=C][C][=C][S][Ring1][Branch1] | c17ccc6cc1.C19CC2CCC1O2.c18cccs1.O=C58.C49=O.N57.O46 |
Cc1ccc2c(c1)N(C)C(=O)C(C)(C(=O)Nc1ccon1)O2 | 545774 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][=C][O][N][=Ring1][Branch1][O][Ring2][Ring1][C] | Cc1ccc2c(c1)N(C)C(=O)C5(C)O2.c14ccon1.C35=O.N34 |
O=C(CCCc1nc(C2CC2)no1)NC1CC1c1cccc(Cl)c1 | 1349743 | [O][=C][Branch2][Ring1][C][C][C][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c17cccc(Cl)c1.O=C3CCC5.c15nc6no1.C14CC17.C16CC1.N34 |
Nc1ncnc2c1c1c(c(=O)n2-c2ccccc2)CCCC1 | 31646 | [N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=C][Branch1][S][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][#C] | Nc1ncnc2c1c1c(c(=O)n23)CCCC1.c13ccccc1 |
CC(C)Cc1ncc2c(n1)CN(C(=O)Cn1cc3ccccc3n1)C2 | 919136 | [C][C][Branch1][C][C][C][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][Ring2][Ring1][C] | c16ncc2c(n1)CN4C2.n15cc2ccccc2n1.CC(C)C6.C4(=O)C5 |
Cc1ccc(C(=O)CCC(=O)Nc2cccc3cn[nH]c23)s1 | 390726 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][S][Ring2][Ring1][Branch1] | c15cccc2cn[nH]c12.C6(=O)CCC4=O.Cc1ccc6s1.N45 |
COC(=O)CCNc1sc(-c2ccccc2)cc1C(N)=O | 1867791 | [C][O][C][=Branch1][C][=O][C][C][N][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Ring1][O][C][Branch1][C][N][=O] | c15sc7cc16.c17ccccc1.C3(=O)CC4.C6(N)=O.CO3.N45 |
O=C(NCCc1ccc(-n2cccn2)cc1)C1CC=CCC1 | 353609 | [O][=C][Branch2][Ring1][Branch1][N][C][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][C][C][=C][C][C][Ring1][=Branch1] | c16ccc7cc1.C15CC=CCC1.n17cccn1.O=C35.C4C6.N34 |
O=C(Nc1ccc2c(c1)OCCCO2)c1ccc(=O)[nH]c1 | 216904 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1] | c14ccc2c(c1)OCCCO2.c15ccc(=O)[nH]c1.O=C35.N34 |
COc1ccccc1NC(=O)COc1cccc(C(C)O)c1 | 1204471 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][O][=C][Ring1][=Branch2] | c14ccccc16.c15cccc7c1.C2(=O)C3.C7(C)O.CO4.N26.O35 |
COC(=O)c1n[nH]c2ccc(NC(=O)C(C)C)cc12 | 378896 | [C][O][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][#C][Ring1][N] | c16n[nH]c2ccc5cc12.C4(=O)C(C)C.C36=O.CO3.N45 |
Cn1c(C2CC2)nc2cc(NC(=O)Cc3cc(F)ccc3F)ccc21 | 1361367 | [C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch2] | Cn1c7nc2cc5ccc21.c16cc(F)ccc1F.C4(=O)C6.C17CC1.N45 |
CCCNc1nc2c(cc(OC)c3ncccc32)s1 | 1253098 | [C][C][C][N][C][=N][C][=C][Branch1][P][C][=C][Branch1][Ring1][O][C][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][N][S][Ring1][#C] | c16nc2c(cc4c3ncccc32)s1.CCC5.N56.O4C |
O=C(c1ccccc1Cl)N1CCN(C2CC2)CC1c1ccccc1 | 1398136 | [O][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13CCN4CC16.c15ccccc1Cl.c16ccccc1.O=C35.C14CC1 |
COCc1cccc(NC(=O)c2cccc(OCC(F)F)n2)c1 | 1733884 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O][=C][Ring2][Ring1][Ring2] | c19cccc7c1.c18cccc6n1.C5C(F)F.C38=O.CO4.C49.N37.O56 |
Cc1nn(C)c2sc(C(=O)N3CCC(CC(N)=O)CC3)cc12 | 686344 | [C][C][=N][N][Branch1][C][C][C][S][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][Ring1][#Branch2][=C][C][Ring2][Ring1][Branch1][=Ring1][P] | Cc1nn(C)c2sc5cc12.N14CCC6CC1.C6C(N)=O.C45=O |
Cc1c(C(=O)N2CC(=O)N(C)C2)nnn1-c1cccc2cccnc12 | 1469104 | [C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][N][=N][N][Ring1][=C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1] | c15cccc2cccnc12.Cc1c4nnn15.N13CC(=O)N(C)C1.C34=O |
CCOC(=O)C1=C(COC(=O)c2cc(C)oc2C)NC(=O)NC1C | 123874 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][Ring2][Ring1][C][C] | C3(=O)C1=C(C6)NC(=O)NC1C.c17cc(C)oc1C.C47=O.CC5.O35.O46 |
COc1ccccc1NC(=O)CN1CC(C)(C)Oc2ccc(N)cc21 | 312304 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Ring1][=N] | N15CC(C)(C)Oc2ccc(N)cc21.c14ccccc16.C3(=O)C5.CO4.N36 |
Cc1ccc(S(=O)(=O)N2CC(C)N(S(C)(=O)=O)C2)cc1 | 39791 | [C][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | Cc1ccc(S3(=O)=O)cc1.N13CC(C)N4C1.S4(C)(=O)=O |
CCn1c(SCC(=O)c2ccc[nH]2)nnc1-c1cccs1 | 93081 | [C][C][N][C][Branch1][=C][S][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][=N][N][=C][Ring1][=C][C][=C][C][=C][S][Ring1][Branch1] | n15c6nnc17.c14ccc[nH]1.c17cccs1.C3C4=O.CC5.S36 |
CN(CC(O)C1CC1)C(=O)Cc1c(F)cccc1F | 1303863 | [C][N][Branch1][O][C][C][Branch1][C][O][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c15c(F)cccc1F.C3C4O.C2(=O)C5.CN23.C14CC1 |
COc1ccc(CNC(=O)Cc2ccc(F)cc2F)cc1F | 1903370 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][Ring1][F] | c14ccc6cc1F.c17ccc(F)cc1F.C3(=O)C7.CO4.C56.N35 |
NC(=O)CCn1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)n1 | 1207167 | [N][C][=Branch1][C][=O][C][C][N][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][C] | c15ccc7cc1.n16ccc4n1.NC(=O)CC6.C7(F)(F)F.C35=O.N34 |
COc1cc(CN(C(=O)Nc2cnccc2C)C2CC2)ccc1O | 1321594 | [C][O][C][=C][C][Branch2][Ring1][Branch2][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][Ring1][=C][C][=C][Ring2][Ring1][Branch1][O] | c15cc9ccc1O.c17cnccc1C.N368.C34=O.C18CC1.CO5.C69.N47 |
CC(=O)NC(CC(=O)N(C)CC(=O)N(C)C)c1ccc(C)cc1 | 1043968 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c17ccc(C)cc1.C57CC3=O.C6C4=O.CC2=O.N36C.N4(C)C.N25 |
CC(C)N1CCC(NC(=O)Nc2ncco2)C1=O | 1546181 | [C][C][Branch1][C][C][N][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][=N][C][=C][O][Ring1][Branch1][C][Ring1][=C][=O] | N17CCC6C1=O.c15ncco1.CC7C.C34=O.N36.N45 |
CC(CCC(C)(C)C)NC(=O)NCC(=O)Nc1cccnc1 | 1166668 | [C][C][Branch1][O][C][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | CC5CCC(C)(C)C.c17cccnc1.C6C4=O.C23=O.N25.N36.N47 |
Cc1[nH]nc(CCC(=O)N2CCC(Oc3ncccn3)CC2)c1C | 1758571 | [C][C][NH1][N][=C][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][O][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][C][=Ring2][Ring1][=Branch1][C] | Cc1[nH]nc7c1C.N14CCC6CC1.c15ncccn1.C7CC4=O.O56 |
O=C(COc1ccc2ccc(=O)oc2c1)NC1CCC(O)CC1 | 712817 | [O][=C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] | c15ccc2ccc(=O)oc2c1.C16CCC(O)CC1.O=C3C4.O45.N36 |
CCCc1cc(=O)n2c(n1)SCC2CC(=O)Nc1nccs1 | 1613711 | [C][C][C][C][=C][C][=Branch1][C][=O][N][C][=Branch1][Ring2][=N][Ring1][#Branch1][S][C][C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | c15cc(=O)n2c(n1)SCC2CC3=O.c14nccs1.CCC5.N34 |
CC(=O)N1CC(C(=O)NCc2ccccc2)CCC1c1ccccc1 | 490896 | [C][C][=Branch1][C][=O][N][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13CC6CCC18.c17ccccc1.c18ccccc1.CC3=O.C46=O.N45.C57 |
CNc1nc2c(s1)C(c1c(F)cccc1Cl)CC(O)=N2 | 833626 | [C][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][Branch1][C][O][=N][Ring1][S] | c13nc2c(s1)C(c1c(F)cccc1Cl)CC(O)=N2.CN3 |
CC(NC(N)=O)C(=O)NCc1ccnc(OC2CCCC2)c1 | 621610 | [C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][N] | c19ccnc5c1.CC7C4=O.C16CCCC1.C3(N)=O.N37.N48.C89.O56 |
CS(=O)(=O)N1CCn2c(Cn3cncn3)cnc2C1 | 1512570 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][=C][N][=C][Ring1][O][C][Ring1][#C] | N14CCn2c6cnc2C1.n15cncn1.CS4(=O)=O.C56 |
CC(C)(C)C(=O)NCC(=O)Nc1ccc(Cl)cc1F | 650928 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F] | c15ccc(Cl)cc1F.CC(C)(C)C2=O.C4C3=O.N24.N35 |
Cc1ccc(CC(=O)NC(C)CC(C)(C)c2ccccc2)cn1 | 962846 | [C][C][=C][C][=C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][=Branch1] | Cc1ccc5cn1.C4(C)CC6(C)C.c16ccccc1.C5C3=O.N34 |
Cc1nc(S(=O)(=O)Nc2ccc(F)cc2Cl)cn1C | 1615901 | [C][C][=N][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][=C][N][Ring1][P][C] | Cc1nc(S3(=O)=O)cn1C.c14ccc(F)cc1Cl.N34 |
COc1ccccc1NC(=O)COC(=O)Cc1ccc(C)cc1 | 150061 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c15ccccc16.c17ccc(C)cc1.C3(=O)C4.C2(=O)C7.CO5.N36.O24 |
COc1c(CNc2ccc(C(=O)OC(C)(C)C)c(C)c2)c(C)nn1C | 1383476 | [C][O][C][=C][Branch2][Ring1][=N][C][N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][=C][C][Branch1][C][C][=N][N][Ring2][Ring1][=Branch1][C] | c15c9c(C)nn1C.c17ccc8c(C)c1.C4(C)(C)C.C38=O.CO5.C69.N67.O34 |
Cc1ccc(F)c(NC(=O)CCCN(C)C(=O)OC(C)(C)C)c1 | 1002505 | [C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc(F)c7c1.C3(=O)CCC6.C5(C)(C)C.N46C.C24=O.N37.O25 |
CC1CCN(C(=O)Cn2cc(Br)cn2)CC1 | 821861 | [C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][C][C][Ring1][#C] | CC1CCN3CC1.n14cc(Br)cn1.C3(=O)C4 |
Cc1nn2ccccc2c1C(=O)NC(C(=O)NC1CC1)C(C)C | 1172027 | [C][C][=N][N][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][Branch1][C][C][C] | Cc1nn2ccccc2c17.C5(C4=O)C(C)C.C37=O.C16CC1.N35.N46 |
O=C(Nc1ccc2c(c1)OCCO2)C1CN(C(=O)c2cnccn2)C1 | 1866162 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][N] | c15ccc2c(c1)OCCO2.c16cnccn1.C17CN4C1.O=C37.C46=O.N35 |
CC(C)C(C#N)N1CCN(C(=O)CN2CCN(CCO)CC2)CC1 | 1434311 | [C][C][Branch1][C][C][C][Branch1][Ring1][C][#N][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][C][C][Ring2][Ring1][C] | N14CCN3CC1.N15CCN6CC1.CC(C)C4C#N.C3(=O)C5.C6CO |
O=C(CCC1CCCC1)Nc1nc2ccccc2[nH]1 | 123331 | [O][=C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][Branch1][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c14nc2ccccc2[nH]1.O=C3CC5.C15CCCC1.N34 |
Cc1cccc(OCC(=O)N2CCCCC2C2OCCO2)c1 | 935164 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][O][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][Branch1] | N13CCCCC1C1OCCO1.Cc1cccc5c1.C4C3=O.O45 |
COCC(C)NC(=O)Nc1ccccc1S(=O)(=O)NC(C)(C)C | 953649 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | c18ccccc1S7(=O)=O.C4C5C.C6(C)(C)C.C23=O.CO4.N25.N38.N67 |
CC(C)C(NC(=O)c1cccc(-n2cnnc2)c1)c1cccs1 | 223287 | [C][C][Branch1][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=C][Ring1][O][C][=C][C][=C][S][Ring1][Branch1] | c15cccc7c1.CC(C)C46.n17cnnc1.c16cccs1.C35=O.N34 |
CCCCN(CC)C(=O)c1ccc(Cl)c(N)c1 | 304780 | [C][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][N][=C][Ring1][Branch2] | c15ccc(Cl)c(N)c1.CCCC3.N234.C25=O.C4C |
Cc1nn(CC(=O)c2cccn2C)c(C)c1Cl | 720525 | [C][C][=N][N][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][C][Branch1][C][C][=C][Ring1][#C][Cl] | Cc1nn4c(C)c1Cl.c13cccn1C.C4C3=O |
CCC(=O)NC1CC(C(=O)OC)N(Cc2ccccc2F)C1 | 273450 | [C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][P] | C16CC7N5C1.c18ccccc1F.CCC4=O.C37=O.N46.O3C.C58 |
Cc1ccccc1CC(C)Nc1ccc(C#N)cn1 | 680876 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2] | c13ccc(C#N)cn1.Cc1ccccc14.C4C2C.N23 |
CCCOc1ccccc1-c1ccc(CC#N)c(=O)n1CC | 1250118 | [C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring2][C][C][#N][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C] | c16ccc5c(=O)n14.c13ccccc16.CCC2.C5C#N.O23.C4C |
C=CCSc1ccc(Cl)cc1C(=O)N1CCN(C)CC1 | 383715 | [C][=C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] | c15ccc(Cl)cc14.N12CCN(C)CC1.C=CC3.C24=O.S35 |
CC(O)CN1CCN(C(=O)NCc2cccs2)CC1 | 1901834 | [C][C][Branch1][C][O][C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][#C] | N15CCN3CC1.c17cccs1.CC(O)C5.C34=O.N46.C67 |
O=C(COC(=O)c1c2c(nc3ccccc13)CCC2)C1=NC=CC1 | 512910 | [O][=C][Branch2][Ring1][N][C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][Ring1][N][C][=N][C][=C][C][Ring1][Branch1] | c16c2c(nc3ccccc13)CCC2.O=C(C5)C1=NC=CC1.C46=O.O45 |
CC(C)(O)CNc1cc(C(F)(F)F)ccc1Cl | 425463 | [C][C][Branch1][C][C][Branch1][C][O][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Cl] | c13cc4ccc1Cl.CC(C)(O)C2.C4(F)(F)F.N23 |
COc1ccc(CC(=O)N2CCCC(c3nc(C)no3)C2)cc1OC | 813299 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][O][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Branch1][O][C] | c15ccc7cc16.N14CCCC8C1.c18nc(C)no1.C7C4=O.CO5.O6C |
Cc1ccc(NCc2noc(C3CC3)n2)cc1C(=O)N(C)C | 1289984 | [C][C][=C][C][=C][Branch1][P][N][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][=C][Ring1][S][C][=Branch1][C][=O][N][Branch1][C][C][C] | Cc1ccc6cc17.c18noc9n1.C19CC1.C47=O.N4(C)C.N56.C58 |
CCCN1C(=O)COc2ccc(-c3noc(-c4ccccn4)n3)cc21 | 866731 | [C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring1][P][Ring2][Ring1][=Branch1] | CCCN1C(=O)COc2ccc6cc21.c16noc5n1.c15ccccn1 |
CC(C)(C)OC(=O)NCCNC(=O)Nc1ccc(F)c(C(N)=O)c1 | 882091 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][#Branch2] | c19ccc(F)c%10c1.CC6(C)C.C23=O.C7C8.C45=O.C%10(N)=O.O26.N37.N48.N59 |
Cc1nnc(C2CCC3C(CCN3Cc3nccs3)O2)o1 | 1492278 | [C][C][=N][N][=C][Branch2][Ring1][Branch2][C][C][C][C][C][Branch1][=C][C][C][N][Ring1][Branch1][C][C][=N][C][=C][S][Ring1][Branch1][O][Ring1][#C][O][Ring2][Ring1][Ring2] | C16CCC2C(CCN24)O1.Cc1nnc6o1.c15nccs1.C45 |
CNc1ccc(C(=O)N(C)Cc2ccsc2)cc1C | 850276 | [C][N][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][Ring1][S][C] | c15ccc6cc1C.c17ccsc1.C36=O.N34C.CN5.C47 |
Nc1nc2cc[nH]c2c(=O)n1COCc1ccccc1 | 1695735 | [N][C][=N][C][C][=C][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nc1nc2cc[nH]c2c(=O)n14.c15ccccc1.C4O3.C35 |
CNc1cc(C2CN(C(=O)c3cscn3)CCO2)nc(C)n1 | 1030223 | [C][N][C][=C][C][Branch2][Ring1][=Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1][C][C][O][Ring1][=N][=N][C][Branch1][C][C][=N][Ring2][Ring1][Ring2] | c15cc7nc(C)n1.C17CN4CCO1.c16cscn1.C46=O.CN5 |
CC(NC(=O)c1ccc2c(c1)CC(=O)N2C)c1ccccc1 | 702713 | [C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc2c(c1)CC(=O)N2C.c16ccccc1.CC46.C35=O.N34 |
C#CCN1CCN(C(=O)c2cccc(Br)c2)CC1 | 495538 | [C][#C][C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][Ring1][#C] | N14CCN3CC1.c15cccc(Br)c1.C#CC4.C35=O |
CC(=O)Nc1nc2cc(NS(C)(=O)=O)ccc2s1 | 283156 | [C][C][=Branch1][C][=O][N][C][=N][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][O][S][Ring1][=C] | c15nc2cc6ccc2s1.S4(C)(=O)=O.CC3=O.N35.N46 |
Cc1nc2ccccn2c(=O)c1NC(=O)CC(C)(C)C | 1770529 | [C][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][O][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C] | Cc1nc2ccccn2c(=O)c14.C3(=O)CC(C)(C)C.N34 |
Cc1nc(N2CCC(C)CC2)ncc1C(=O)NCc1ccccn1 | 1699798 | [C][C][=N][C][Branch1][N][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1nc5ncc16.N15CCC(C)CC1.c17ccccn1.C36=O.N34.C47 |
O=C(NC1CCCN(Cc2ccccc2)C1=O)N1CCCC1 | 1737789 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][N][C][C][C][C][Ring1][Branch1] | C15CCCN6C1=O.c17ccccc1.N14CCCC1.O=C34.N35.C67 |
CCOC1CC1C(=O)Nc1cnn(CCOC)c1 | 999610 | [C][C][O][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][Branch1][C][C][O][C][C][=Ring1][=Branch2] | c16cnn8c1.C15CC17.C27=O.C8C4.CC3.O35.N26.O4C |
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