SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1cc(N2CCOCC2)nc(N2CCOCC2)c1C#N | 419764 | [C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C][C][#N] | Cc1cc3nc4c1C#N.N13CCOCC1.N14CCOCC1 |
CC(=O)N1CCc2nc3scc(C)c3c(=O)n2CC1 | 301605 | [C][C][=Branch1][C][=O][N][C][C][C][=N][C][S][C][=C][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][Ring1][S] | N14CCc2nc3scc(C)c3c(=O)n2CC1.CC4=O |
Cc1csc(S(=O)(=O)CC(=O)N(C)Cc2cccs2)n1 | 639525 | [C][C][=C][S][C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1][=N][Ring2][Ring1][Ring1] | Cc1csc(S(=O)(=O)CC3=O)n1.c15cccs1.N34C.C45 |
O=S(=O)(NCCNc1ncccn1)c1cccs1 | 998002 | [O][=S][=Branch1][C][=O][Branch1][=N][N][C][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] | O=S4(=O)c1cccs1.c15ncccn1.C2C3.N24.N35 |
CC(=O)c1ccccc1NC(=O)CNc1cc(Cl)ccc1C(N)=O | 385292 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O] | c15cc(Cl)ccc17.c16ccccc14.C2(=O)C3.CC6=O.C7(N)=O.N24.N35 |
Nc1cc(F)ccc1NC(=O)CCOc1ccc(F)cc1 | 1800405 | [N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Nc1cc(F)ccc15.c14ccc(F)cc1.C2(=O)CC3.N25.O34 |
O=C(CCn1nc2ccccn2c1=O)Oc1ccc2cn[nH]c2c1 | 1727381 | [O][=C][Branch1][P][C][C][N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O][O][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2] | n15nc2ccccn2c1=O.c14ccc2cn[nH]c2c1.O=C3CC5.O34 |
CCc1nnc(NC(=O)C2CCCN2C(=O)c2ccccc2O)s1 | 442935 | [C][C][C][=N][N][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][S][Ring2][Ring1][=Branch1] | c17ccccc1O.c18nnc5s1.C16CCCN14.C36=O.C47=O.CC8.N35 |
CC(Oc1ccc(N)cc1F)C(=O)OC1CCCCC1 | 1129247 | [C][C][Branch1][=C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][=Branch1] | c15ccc(N)cc1F.C14CCCCC1.CC3C2=O.O35.O24 |
CC(=O)OC(C(=O)Nn1nnnc1N)c1ccccc1 | 1765181 | [C][C][=Branch1][C][=O][O][C][Branch1][=C][C][=Branch1][C][=O][N][N][N][=N][N][=C][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | C34C(=O)Nn1nnnc1N.c14ccccc1.CC2=O.O23 |
COc1cccc(S(=O)(=O)CC(=O)NCCc2ccccc2)c1 | 635003 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | c14cccc(S(=O)(=O)CC3=O)c1.c16ccccc1.C5C6.CO4.N35 |
CCCCOC(C)C(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1 | 1373231 | [C][C][C][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][N][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][Branch2][=C][Ring1][N] | c16ccc2[nH]nc7c2c1.C5(C)C3=O.CCCC4.C7(N)=O.O45.N36 |
Cc1cccc(NS(=O)(=O)c2ccc(C(N)=O)cc2)c1C | 290888 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring1][C] | S3(=O)(=O)c1ccc5cc1.Cc1cccc4c1C.C5(N)=O.N34 |
CCCCN1CCN(C(=O)C(c2ccccc2C)N(C)C)CC1=O | 1453611 | [C][C][C][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][C][C][Ring2][Ring1][Ring1][=O] | N15CCN3CC1=O.c16ccccc1C.C3(=O)C46.CCCC5.N4(C)C |
CC(NC(=O)NCc1ccnc(OC2CCC2)c1)C1CCOCC1 | 1344040 | [C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O][C][C][C][O][C][C][Ring1][=Branch1] | c1%10ccnc5c1.C19CCOCC1.C16CCC1.CC79.C34=O.N37.N48.C8%10.O56 |
CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2 | 82775 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1] | S5(=O)(=O)c1ccc2c(c1)CCN2.N345.CC3.C4C |
O=C(c1cnc2sccn2c1=O)N1CCN(CC(F)(F)F)CC1 | 1842298 | [O][=C][Branch1][#C][C][=C][N][=C][S][C][=C][N][Ring1][Branch1][C][Ring1][=Branch2][=O][N][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O] | c15cnc2sccn2c1=O.N13CCN4CC1.C4C(F)(F)F.O=C35 |
CCCNC(=O)NC1CCc2cc(Cl)ccc21 | 677004 | [C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2] | N4C1CCc2cc(Cl)ccc21.CCC5.C34=O.N35 |
O=C(Nc1ccc2c(c1)OCO2)c1c[nH]c2cccc(F)c12 | 1377912 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][NH1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch2][Ring1][#Branch1] | c15c[nH]c2cccc(F)c12.c14ccc2c(c1)OCO2.O=C35.N34 |
CCN1CC2CN(C(=O)Cc3cccc(F)c3)CC(C1)O2 | 1753334 | [C][C][N][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][Branch1][C][Ring2][Ring1][C][O][Ring1][P] | N15CC2CN4CC(C1)O2.c16cccc(F)c1.C4(=O)C6.CC5 |
COC(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1 | 6905 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][Ring2][Ring1][C] | N5C1=NS(=O)(=O)c2ccccc21.c16ccc5cc1.C46=O.CO4 |
Cc1ccc(NC(=O)CCCS(=O)(=O)c2ccc(F)cc2)cc1 | 201045 | [C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1] | C3(=O)CCCS(=O)(=O)c1ccc(F)cc1.Cc1ccc4cc1.N34 |
O=C(NCC(O)c1ccc(F)cc1)c1c(F)cccc1Cl | 714789 | [O][=C][Branch2][Ring1][C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] | c14c(F)cccc1Cl.c15ccc(F)cc1.C3C5O.O=C24.N23 |
CC(C(=O)N(C)CCc1cccc2ccccc12)n1ccnc1 | 942755 | [C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1] | c16cccc2ccccc12.CC5C3=O.n15ccnc1.N34C.C4C6 |
N#Cc1cc(NC(=O)CCCOCc2ccccc2)ccc1F | 1194082 | [N][#C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][F] | N#Cc1cc6ccc1F.C3(=O)CCC4.c17ccccc1.N36.O45.C57 |
CCCCOCC(=O)Nc1cc(Cl)ccc1N | 486488 | [C][C][C][C][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N] | c15cc(Cl)ccc1N.CCCC3.C4C2=O.O34.N25 |
CCCN(C(=O)C1CC(=O)N(C)C1)C1CCc2ccccc2C1 | 895968 | [C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | C15CCc2ccccc2C1.C16CC(=O)N(C)C1.CCC4.N345.C36=O |
O=C(CSc1n[nH]c(=O)n1CC1CCCO1)c1ccccc1 | 1777619 | [O][=C][Branch2][Ring1][Branch1][C][S][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16n[nH]c(=O)n14.c13ccccc1.C15CCCO1.O=C3C2.S26.C45 |
CCOC(=O)C1CCN(Cc2nccn2CC)CC1 | 730913 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][O][C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=C] | C16CCN5CC1.c18nccn17.C36=O.CC4.O34.C58.C7C |
CN(C(=O)CNC(=O)c1ccc(F)c(F)c1)c1ccc2c(c1)CCO2 | 1552052 | [C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1] | c16ccc2c(c1)CCO2.c17ccc(F)c(F)c1.C3(=O)C5.CN36.C47=O.N45 |
CCCCC(NC(N)=O)C(=O)N(C)Cc1cccc(C#N)c1 | 891360 | [C][C][C][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | CCCCC4C3=O.c16cccc(C#N)c1.C2(N)=O.N35C.N24.C56 |
CCOC(=O)c1[nH]c(C)c(C(=O)N(CC)c2ccccc2)c1C | 142576 | [C][C][O][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][P][C] | c18[nH]c(C)c9c1C.c17ccccc1.C38=O.C49=O.N467.CC5.O35.C6C |
COc1ccc(-c2cc(C(=O)OC(C)C)no2)cc1 | 1258849 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=N][O][Ring1][O][C][=C][Ring1][P] | c15ccc7cc1.c17cc6no1.C36=O.C4(C)C.CO5.O34 |
CCCNC(=O)c1cnc(COc2ccc(F)cc2)nc1N | 1131924 | [C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][#C][N] | c17cnc8nc1N.c15ccc(F)cc1.CCC6.C37=O.N36.C48.O45 |
CCNC(=O)CCS(=O)(=O)c1nnc(-c2ccccc2C)n1C | 1721453 | [C][C][N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][N][C] | C3(=O)CCS(=O)(=O)c1nnc5n1C.c15ccccc1C.CC4.N34 |
Cc1ccc2nc(NC(=O)CN(C)S(C)(=O)=O)sc2c1 | 1637785 | [C][C][=C][C][=C][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][S][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | Cc1ccc2nc6sc2c1.C3(=O)C4.S5(C)(=O)=O.N45C.N36 |
C#CCNC(=O)c1ccc(CSc2ccccc2)cc1 | 359748 | [C][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] | c16ccc7cc1.c18ccccc1.C#CC4.C36=O.N34.C57.S58 |
O=C(Nc1ccc(Cl)cc1)C1(S(=O)(=O)c2ccccc2)CC1 | 67915 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | C15(S(=O)(=O)c2ccccc2)CC1.c14ccc(Cl)cc1.O=C35.N34 |
O=C(NCc1ccon1)c1cc(C(F)(F)F)n[nH]1 | 1573358 | [O][=C][Branch1][#Branch2][N][C][C][C][=C][O][N][=Ring1][Branch1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][NH1][Ring1][=Branch2] | c14cc6n[nH]1.c15ccon1.C6(F)(F)F.O=C24.N23.C35 |
CCCCCSc1nc(=O)[nH]c(C)c1C(=O)OC | 1170318 | [C][C][C][C][C][S][C][=N][C][=Branch1][C][=O][NH1][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C] | c15nc(=O)[nH]c(C)c14.CCCCC3.C24=O.S35.O2C |
O=C(Nc1cnn(CC(F)F)c1)N(Cc1ccncc1)C1CC1 | 1177673 | [O][=C][Branch1][P][N][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Ring1][=Branch2][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c15cnn7c1.c18ccncc1.C7C(F)F.O=C23.N346.C16CC1.N25.C48 |
CCc1csc(CNC(=O)C(C)c2n[nH]c(=O)c3ccccc23)n1 | 918520 | [C][C][C][=C][S][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | c18n[nH]c(=O)c2ccccc12.c16csc7n1.C4(=O)C8C.CC6.C57.N45 |
CCOC(=O)c1cccnc1-c1ccc(C)c2ncccc12 | 889096 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | c16ccc(C)c2ncccc12.c15cccnc16.C35=O.CC4.O34 |
CS(=O)(=O)NC1CCCN(C(=O)CCc2ccc(Cl)cc2)C1 | 564943 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][P] | C15CCCN3C1.c16ccc(Cl)cc1.C3(=O)CC6.CS4(=O)=O.N45 |
O=C(CC1CC2CCC1C2)N1CCc2sccc2C1 | 440944 | [O][=C][Branch1][=N][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] | N13CCc2sccc2C1.C14CC2CCC1C2.O=C3C4 |
CCN(CC)C(=O)CCC(=O)C(C#N)c1nc(C)cc(C)n1 | 1315757 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2] | C2(=O)CCC(=O)C5C#N.c15nc(C)cc(C)n1.N234.CC3.C4C |
O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1F | 1180838 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=C][C][=C][C][=N][C][=C][Ring1][=Branch1][F] | c15cccc7c1.c16ccncc1F.N14CCCCC1.O=C36.C47=O.N35 |
CCOC(=O)c1nnn(-c2ccc3c(c2)OCC(=O)N3C)c1N | 845198 | [C][C][O][C][=Branch1][C][=O][C][N][=N][N][Branch2][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=Ring1][P][N] | c17ccc2c(c1)OCC(=O)N2C.c16nnn7c1N.C46=O.CC5.O45 |
Cc1nccn1-c1cc(CNC(=O)N2CCOCC2C)ccn1 | 617310 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][Branch1][S][C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=N][Ring1][P] | c17cc6ccn1.N14CCOCC1C.Cc1nccn17.C34=O.C56.N35 |
CCc1noc(C)c1C(=O)NCc1ccc(Cl)cc1Cl | 168088 | [C][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c16ccc(Cl)cc1Cl.c15noc(C)c14.C24=O.CC5.N23.C36 |
Cc1nn(-c2ccccc2)nc1C(=O)OCC(=O)NC(C)(C)C | 153571 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | Cc1nn8nc17.c18ccccc1.C5C4=O.C6(C)(C)C.C37=O.O35.N46 |
COc1ccc(C)cc1Nc1nc(C(=O)NC2CC2)cs1 | 465381 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=N][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][S][Ring1][O] | c14ccc(C)cc16.c15nc8cs1.C38=O.C17CC1.CO4.N56.N37 |
COc1ccc(CNC(=O)C2(C)CCCN(C(=O)C3CC3)C2)cc1 | 1854962 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][N][C][=C][Ring2][Ring1][=Branch1] | C18(C)CCCN5C1.c16ccc%10cc1.C48=O.C59=O.C19CC1.CO6.C7%10.N47 |
CCN(CCC(=O)OC)C(=O)c1cc(Cl)cn1C1CC1 | 500618 | [C][C][N][Branch1][=Branch2][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][N][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c16cc(Cl)cn17.C5CC2=O.N345.C36=O.C17CC1.CC4.O2C |
O=c1oc(-c2ccc(F)cc2)nn1Cc1cccc(F)c1 | 286276 | [O][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][N][Ring1][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | O=c1oc5nn13.c15ccc(F)cc1.c14cccc(F)c1.C34 |
O=C(CNc1cccnc1-c1ccco1)Nc1ccc(F)cc1 | 1468529 | [O][=C][Branch2][Ring1][C][C][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14cccnc16.c15ccc(F)cc1.c16ccco1.O=C2C3.N34.N25 |
CCN(CCO)C(=O)CC(NC(C)=O)c1ccc(C)cc1 | 1553443 | [C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c17ccc(C)cc1.C2(=O)CC67.N245.C5CO.C3(C)=O.CC4.N36 |
CCOC(=O)N1CCN(C(=O)Cn2cc3c(n2)CCC(C)C3)CC1 | 344999 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][C][C][Branch1][C][C][C][Ring1][Branch2][C][C][Ring2][Ring1][Ring1] | n18cc2c(n1)CCC(C)C2.N15CCN6CC1.C6(=O)C8.C45=O.CC7.O47 |
CN(Cc1cccc(C#N)c1)C(=O)Cn1nc2n(c1=O)CCCCC2 | 1068754 | [C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=Branch1][C][=O][C][N][N][=C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C][C][C][C][Ring1][=Branch2] | n15nc2n(c1=O)CCCCC2.c16cccc(C#N)c1.C3(=O)C5.CN34.C46 |
CC(C#N)CN(C)C(=O)COc1ccccc1C#N | 570139 | [C][C][Branch1][Ring1][C][#N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] | c14ccccc1C#N.CC(C#N)C5.C2(=O)C3.N25C.O34 |
Cn1cc(C(=O)N2CCN3C(=O)NCC3C2)c(C(C)(C)C)n1 | 1428137 | [C][N][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][C][Ring1][=Branch1][C][Ring1][#Branch2][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][Branch1] | N14CCN2C(=O)NCC2C1.Cn1cc5c6n1.C6(C)(C)C.C45=O |
O=C(COc1ccc(F)cc1F)N1CCC(n2cncn2)CC1 | 1674533 | [O][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][C][Ring1][O] | c15ccc(F)cc1F.N13CCC6CC1.n16cncn1.O=C3C4.O45 |
N#Cc1ccc(OC2CCN(C(=O)Cc3ccccc3)CC2)nc1 | 1283424 | [N][#C][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][N][=C][Ring2][Ring1][=Branch1] | N#Cc1ccc5nc1.C16CCN4CC1.c17ccccc1.C4(=O)C7.O56 |
Cc1cc(=O)c(OCC(=O)N2CCc3ccccc3C2)c[nH]1 | 1470153 | [C][C][=C][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][NH1][Ring2][Ring1][Branch1] | N14CCc2ccccc2C1.Cc1cc(=O)c6c[nH]1.C5C4=O.O56 |
CC(Sc1nc2c(n1-c1ccccc1)CCCC2)C(=O)NC1CC1 | 1772696 | [C][C][Branch2][Ring1][=Branch2][S][C][=N][C][=C][Branch1][N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | c17nc2c(n16)CCCC2.c16ccccc1.CC4C3=O.C15CC1.S47.N35 |
N#Cc1cccc(NCC(=O)NC2CCCCC2)c1 | 1615193 | [N][#C][C][=C][C][=C][C][Branch1][S][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][P] | N#Cc1cccc5c1.C16CCCCC1.C4C3=O.N45.N36 |
COC(=O)CC(C)(C)NC(=O)c1cnn(-c2ccccc2F)c1C | 1020489 | [C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N][C] | C3(=O)CC5(C)C.c16cnn7c1C.c17ccccc1F.C46=O.CO3.N45 |
COc1ccc(-c2nc(C3CCOC3)no2)c(F)c1 | 1505844 | [C][O][C][=C][C][=C][Branch1][P][C][=N][C][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][=N][O][Ring1][#Branch2][C][Branch1][C][F][=C][Ring1][P] | c14ccc6c(F)c1.c16nc5no1.C15CCOC1.CO4 |
COc1cc2cnc3c(c(C)nn3-c3ccccc3)c2cc1OC | 67712 | [C][O][C][=C][C][=C][N][=C][C][Branch1][P][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][C][=C][Ring2][Ring1][Ring2][O][C] | c14cc2cnc3c(c(C)nn36)c2cc15.c16ccccc1.CO4.O5C |
COc1ccc(OC)c(NC(=O)N(C)C(C)c2ccccn2)c1 | 924706 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | c15ccc6c8c1.c19ccccn1.C34=O.N47C.C79C.CO5.O6C.N38 |
CCc1nnc(NC(=O)COc2cccc(Cl)c2)s1 | 1773876 | [C][C][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][Ring1][P] | c15cccc(Cl)c1.c17nnc6s1.C3(=O)C4.CC7.N36.O45 |
CCn1cc(CN(C)C(=O)C2(C)Sc3ccccc3NC2=O)cn1 | 561999 | [C][C][N][C][=C][Branch2][Ring1][N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][O][=O][C][=N][Ring2][Ring1][=Branch1] | C16(C)Sc2ccccc2NC1=O.n17cc8cn1.N45C.C46=O.CC7.C58 |
CSc1nnc2nc3[nH]c4ccccc4c3nn12 | 822432 | [C][S][C][=N][N][=C][N][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=N][N][Ring1][S][Ring1][=N] | c15nnc2nc3[nH]c4ccccc4c3nn12.CS5 |
CCCS(=O)(=O)NCC(O)c1cc(Cl)ccc1OC | 714072 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C] | c15cc(Cl)ccc12.CCCS4(=O)=O.C3C5O.N34.O2C |
O=C(NC(CN1CCOCC1)c1ccccc1)C1CCCC1 | 411286 | [O][=C][Branch2][Ring1][=Branch1][N][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1] | N14CCOCC1.c16ccccc1.C15CCCC1.C36C4.O=C25.N23 |
Cc1n[nH]c(C(=O)NC2=NC(=O)N(C)CC2)c1Br | 1833631 | [C][C][=N][NH1][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][Branch2][=C][Ring1][S][Br] | N3C1=NC(=O)N(C)CC1.Cc1n[nH]c4c1Br.C34=O |
CC1CCCCN1C(=O)Cn1cnc2ccccc2c1=O | 175235 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | n14cnc2ccccc2c1=O.CC1CCCCN13.C3(=O)C4 |
COc1ccc(Cl)cc1NC(=O)CCNC(=O)c1ccc[nH]1 | 1215287 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1] | c14ccc(Cl)cc16.C2(=O)CC5.c17ccc[nH]1.C37=O.CO4.N26.N35 |
O=C(NCc1ccccc1)NCc1ccc(OCC(F)(F)F)nc1 | 633478 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][N] | c19ccc5nc1.c18ccccc1.C4C(F)(F)F.O=C23.N26.C68.N37.C79.O45 |
CC(C)(C)OC(=O)N1CCN(C(=O)Cn2nnc3ccccc32)CC1 | 611670 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring2][Ring1][C] | n18nnc2ccccc21.N15CCN6CC1.CC7(C)C.C6(=O)C8.C45=O.O47 |
O=C(NCC1CN2CCCCC2CO1)c1cc2ccccc2oc1=O | 1388049 | [O][=C][Branch1][P][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][O][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O] | c15cc2ccccc2oc1=O.C16CN2CCCCC2CO1.O=C35.N34.C46 |
COc1ccc(-c2ccc(=O)n(CC(=O)NCC(C)C)n2)c(F)c1 | 598947 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][=C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][N][=Ring1][#C][C][Branch1][C][F][=C][Ring2][Ring1][=Branch1] | c14ccc7c(F)c1.c17ccc(=O)n6n1.C6C3=O.C5C(C)C.CO4.N35 |
O=C1CN(C(=O)CCCNC(=O)c2ccc(F)cc2)CCN1 | 753984 | [O][=C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][N][Ring2][Ring1][Branch1] | O=C1CN3CCN1.c16ccc(F)cc1.C3(=O)CCC5.C46=O.N45 |
COCc1ccccc1C(=O)N1CC(c2ccc(OC)cc2)CC1C | 1185497 | [C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring1][=N][C] | c17ccccc16.N13CC8CC1C.c18ccc5cc1.C36=O.CO4.C47.O5C |
Cn1cc(C(N)=O)cc1C(=O)Nc1ccc(C(F)(F)F)cc1 | 1293668 | [C][N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | Cn1cc5cc14.c13ccc6cc1.C6(F)(F)F.C5(N)=O.C24=O.N23 |
Cc1cnn(CC(=O)NC2CCCOc3ccccc32)c1 | 937911 | [C][C][C][=N][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=Ring2][Ring1][Ring2] | N4C1CCCOc2ccccc21.Cc1cnn5c1.C5C4=O |
CC(C)NC(=O)NCC(=O)N(C)CCc1ccccn1 | 906739 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c18ccccn1.C6C4=O.CC5C.C23=O.N47C.C7C8.N25.N36 |
CCOc1cc(C(=O)Nc2cc(OC)ccn2)ccn1 | 1372125 | [C][C][O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][C][=N][Ring1][Branch2][=C][C][=N][Ring1][P] | c15cc8ccn1.c17cc6ccn1.C38=O.CC4.O45.N37.O6C |
N#Cc1cccc(OCC(=O)c2ccc3c(c2)CCCC(=O)N3)c1 | 806223 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][O][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][=C][Ring2][Ring1][=Branch1] | c16ccc2c(c1)CCCC(=O)N2.N#Cc1cccc5c1.C4C6=O.O45 |
CCCS(=O)(=O)NC(C)c1ccc2c(c1)OCO2 | 666613 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15ccc2c(c1)OCO2.CCCS4(=O)=O.C35C.N34 |
Cn1cc(NC(=O)NCc2ccnc(OC3CCCC3)c2)cn1 | 1881848 | [C][N][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][N][C][=N][Ring2][Ring1][=Branch1] | c1%10ccnc6c1.Cn1cc9cn1.C17CCCC1.C45=O.N49.N58.C8%10.O67 |
C=C(C)CN(CC)C(=O)CN(C)S(=O)(=O)c1ccccc1 | 1758969 | [C][=C][Branch1][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S6(=O)(=O)c1ccccc1.C=C(C)C3.C2(=O)C5.N234.N56C.C4C |
CCn1c(C)cc(C(=O)Nc2ccc(N3CCCCC3)cn2)c1C | 1570467 | [C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=N][Ring1][N][=C][Ring2][Ring1][Branch1][C] | n18c(C)cc7c1C.c15ccc6cn1.N16CCCCC1.C47=O.CC8.N45 |
Cc1ccc(O)c(NCc2cnn3ccccc23)c1 | 1724582 | [C][C][=C][C][=C][Branch1][C][O][C][Branch1][S][N][C][C][C][=N][N][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][C] | c16cnn2ccccc12.Cc1ccc(O)c5c1.N45.C46 |
Cc1ccccc1NS(=O)(=O)c1cccc(S(N)(=O)=O)c1 | 365431 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2] | S2(=O)(=O)c1cccc(S(N)(=O)=O)c1.Cc1ccccc13.N23 |
Cc1c(C(=O)N(CCO)C(C)C)oc2ccccc12 | 483078 | [C][C][=C][Branch1][S][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1] | Cc1c6oc2ccccc12.C36=O.N345.C4CO.C5(C)C |
COC(=O)c1ccc(C(=O)Nc2cccc(-c3cc[nH]n3)c2)cc1 | 482521 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c17ccc8cc1.c16cccc9c1.c19cc[nH]n1.C47=O.C58=O.CO4.N56 |
COc1ccc(F)cc1NC(=O)NC1CCc2ccccc21 | 1424397 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N4C1CCc2ccccc21.c15ccc(F)cc16.C34=O.CO5.N36 |
CCCC(C)NC(=O)c1nn(-c2ccccc2)nc1C | 249067 | [C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C] | c15nn6nc1C.c16ccccc1.CCCC4C.C35=O.N34 |
O=c1ccccn1CCCCNS(=O)(=O)N1CCCCCC1 | 1859875 | [O][=C][C][=C][C][=C][N][Ring1][=Branch1][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1] | N2S(=O)(=O)N1CCCCCC1.O=c1ccccn13.C3CCC2 |
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