SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1ccccc1-c1noc(CCc2nc(C3CCOC3)no2)n1 | 1508561 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][Branch2][Ring1][Ring1][C][C][C][=N][C][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][=N][O][Ring1][#Branch2][=N][Ring1][P] | c14ccccc18.c18noc5n1.c16nc7no1.C17CCOC1.C5C6.CO4 |
N#Cc1ccc(OCCOC(=O)c2ccco2)cc1 | 208441 | [N][#C][C][=C][C][=C][Branch1][S][O][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][P] | N#Cc1ccc6cc1.c17ccco1.C4C5.C37=O.O46.O35 |
O=C(Cc1nnc(-c2ccccn2)o1)NCc1ccc(Cl)cc1 | 870851 | [O][=C][Branch2][Ring1][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][O][Ring1][O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16ccc(Cl)cc1.c15nnc7o1.c17ccccn1.O=C3C5.N34.C46 |
CCOC(=O)N1CCN(Cc2ncc(C(C)(C)C)o2)CC1 | 562035 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=Branch2][C][C][Ring1][S] | N14CCN6CC1.c17ncc8o1.C8(C)(C)C.C34=O.CC5.O35.C67 |
CCc1c(C)sc(NC(=O)c2cccc(F)c2)c1C(N)=O | 125453 | [C][C][C][=C][Branch1][C][C][S][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][S][C][Branch1][C][N][=O] | c17c(C)sc4c16.c15cccc(F)c1.C35=O.C6(N)=O.CC7.N34 |
Cn1ncc(-c2ccc3c(c2)OCCCO3)c(C#N)c1=O | 1886357 | [C][N][N][=C][C][Branch2][Ring1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][=C][Branch1][Ring1][C][#N][C][Ring2][Ring1][Ring1][=O] | c14ccc2c(c1)OCCCO2.Cn1ncc4c(C#N)c1=O |
COCCC(=O)N1CCc2c(c(-c3nc(C)no3)nn2C)C1 | 1503165 | [C][O][C][C][C][=Branch1][C][=O][N][C][C][C][=C][Branch2][Ring1][Ring1][C][Branch1][O][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][=N][N][Ring1][O][C][C][Ring1][S] | N14CCc2c(c6nn2C)C1.c16nc(C)no1.C5CC4=O.CO5 |
CC(C(=O)NCC1CCCO1)N(C)c1ccc2ccccc2c1 | 1533608 | [C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][N][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c16ccc2ccccc2c1.CC4C3=O.C17CCCO1.N46C.N35.C57 |
Cc1cccc(C(=O)N2CCCC2)c1NC(=O)NCCCO | 1109509 | [C][C][=C][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=N][N][C][=Branch1][C][=O][N][C][C][C][O] | Cc1cccc8c17.N13CCCC1.C6CCO.C38=O.C45=O.N47.N56 |
CC(=O)NC(c1ccccc1)C(O)c1ccccc1 | 1590060 | [C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc1.c15ccccc1.C34C5O.CC2=O.N23 |
Cc1nn(C)cc1C(=O)N1CC(C(=O)NCC2CC2)C1 | 311905 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][Ring1][O] | Cc1nn(C)cc17.N13CC6C1.C37=O.C46=O.C18CC1.N45.C58 |
Cc1c(NC(=O)Cc2c(F)cccc2F)cccc1N1CCOC1=O | 1300316 | [C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][C][=C][Ring2][Ring1][C][N][C][C][O][C][Ring1][Branch1][=O] | Cc1c4cccc16.c15c(F)cccc1F.N16CCOC1=O.C3(=O)C5.N34 |
CCOCC(=O)Nn1cnc2c(cnn2-c2ccc(C)c(C)c2)c1=O | 204300 | [C][C][O][C][C][=Branch1][C][=O][N][N][C][=N][C][=C][Branch2][Ring1][Ring2][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][P][=O] | C4C(=O)Nn1cnc2c(cnn25)c1=O.c15ccc(C)c(C)c1.CC3.O34 |
O=C(Nc1cccc(F)c1)c1sccc1C1CC1 | 620254 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][S][C][=C][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] | c13cccc(F)c1.c14sccc15.O=C24.C15CC1.N23 |
CC(=O)c1csc(NC(=O)C2CC2c2ccco2)n1 | 684532 | [C][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][S] | c15csc4n1.c17ccco1.C16CC17.CC5=O.C36=O.N34 |
COCCn1cc(NC(=O)Nc2ccc(C(C)=O)c(C)c2)cn1 | 1907895 | [C][O][C][C][N][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][C][C][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][Ring1] | c17ccc8c(C)c1.n19cc6cn1.C5C9.C34=O.C8(C)=O.CO5.N36.N47 |
O=C(Nc1ccc(F)cc1F)c1ccc(Cn2cccn2)o1 | 398879 | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][O][Ring1][O] | c14ccc(F)cc1F.c15ccc7o1.n16cccn1.O=C35.N34.C67 |
Cc1ccccc1CNC(=O)c1cnc2c(C)cccn2c1=O | 347358 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][C][=C][C][=C][N][Ring1][#Branch1][C][Ring1][O][=O] | c15cnc2c(C)cccn2c1=O.Cc1ccccc16.C35=O.C46.N34 |
CC(=O)c1cc2ncc(C(=O)N3CCCCCC3)cc2[nH]1 | 1023621 | [C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C][NH1][Ring2][Ring1][C] | c15cc2ncc6cc2[nH]1.N14CCCCCC1.CC5=O.C46=O |
CNC(=O)COC(=O)C(C)(C)c1ccc(Br)cc1 | 621458 | [C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c15ccc(Br)cc1.C2(=O)C5(C)C.C3(=O)C4.CN3.O24 |
NS(=O)(=O)c1ccc(NC(=O)c2ccc3ccccc3c2)c(F)c1 | 1656760 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][=C][Ring2][Ring1][Ring2] | NS(=O)(=O)c1ccc5c(F)c1.c16ccc2ccccc2c1.C46=O.N45 |
COc1ccccc1CN1CC(c2nc(-c3cnccn3)no2)C1 | 697361 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][C][Ring1][#C] | c14ccccc16.c18nc7no1.c17cnccn1.N15CC8C1.CO4.C56 |
CC1COCC(C)N1C(=O)c1ccc(-n2ccnn2)cc1 | 1354973 | [C][C][C][O][C][C][Branch1][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O] | CC1COCC(C)N13.c14ccc5cc1.n15ccnn1.C34=O |
Cc1cc(C(=O)Nc2nnc(-c3ccn(C)n3)o2)nn1C | 505564 | [C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][O][Ring1][O][=N][N][Ring2][Ring1][Ring1][C] | Cc1cc6nn1C.c15nnc7o1.c17ccn(C)n1.C46=O.N45 |
COc1ccc(CCCNS(=O)(=O)N2CC(C)CC(C)C2)cc1 | 1232413 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1] | N4S(=O)(=O)N1CC(C)CC(C)C1.c13ccc5cc1.C5CC4.CO3 |
CCC(=O)Nc1ccc(NCC(=O)N(C)C)cc1C | 680996 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][=N][C] | c15ccc6cc1C.CCC2=O.C4C3=O.N3(C)C.N25.N46 |
CSc1ccc(OC(C)C(=O)NC(C#N)C(C)(C)C)cc1 | 1282669 | [C][S][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1] | c16ccc4cc1.C5(C#N)C(C)(C)C.C3(C)C2=O.CS6.O34.N25 |
COC(=O)C(C)(NS(C)(=O)=O)c1cccc(Br)c1 | 943295 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c15cccc(Br)c1.C2(=O)C35C.S4(C)(=O)=O.CO2.N34 |
O=C(Cc1ccc(Cl)cc1)Nc1cccc(-n2cnnn2)c1 | 1775216 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O] | c15ccc(Cl)cc1.c14cccc6c1.n16cnnn1.O=C3C5.N34 |
Cc1noc(C)c1C(C)NC(=O)c1ccc(Br)c(O)c1 | 1481935 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][O][=C][Ring1][Branch2] | c14ccc(Br)c(O)c1.Cc1noc(C)c15.C35C.C24=O.N23 |
CC(C)Cc1nnc(NCc2cccc3cccnc23)o1 | 1484043 | [C][C][Branch1][C][C][C][C][=N][N][=C][Branch1][P][N][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][O][Ring1][P] | c17cccc2cccnc12.c16nnc5o1.CC(C)C6.N45.C47 |
COc1ccc(C(=O)Nc2ccnn2C2CCCCC2)nn1 | 1177326 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][N][=N][Ring2][Ring1][Ring2] | c14ccc6nn1.c15ccnn17.C17CCCCC1.C36=O.CO4.N35 |
CC(=O)c1cc(C(=O)NCc2cn3c(n2)SCC3)cs1 | 1504140 | [C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][S][C][C][Ring1][=Branch1][=C][S][Ring1][P] | c18cn2c(n1)SCC2.c16cc7cs1.CC6=O.C47=O.N45.C58 |
NC(=O)c1ccc(-c2ccc(Br)cc2N)o1 | 1701664 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][O][Ring1][=N] | c14ccc(Br)cc1N.c13ccc4o1.NC3=O |
Brc1cccc(NCCCc2ccccn2)c1 | 1113463 | [Br][C][=C][C][=C][C][Branch1][=N][N][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][S] | Brc1cccc4c1.c15ccccn1.C3CC5.N34 |
CCCC(C)CS(=O)(=O)N1CCCC1C(=O)N1CCN(C)CC1 | 1154385 | [C][C][C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] | CCCC(C)CS3(=O)=O.N12CCN(C)CC1.N13CCCC14.C24=O |
CC(Oc1ccccc1C(F)(F)F)C(=O)N(C)C(C)CC#N | 1192175 | [C][C][Branch2][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][#N] | c14ccccc16.CC3C2=O.C5(C)CC#N.C6(F)(F)F.N25C.O34 |
O=C(NCc1cccs1)C1CC12CCN(C(=O)N1CCCC1)C2 | 1515124 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][N][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Ring1][N] | C17CC12CCN4C2.c18cccs1.N15CCCC1.O=C37.C45=O.N36.C68 |
CCOCCC1(C(=O)Nc2c(C)noc2CC)CCC1 | 1731930 | [C][C][O][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][C][C][C][Ring1][#C] | c16c(C)noc18.C179CCC1.C5C9.C37=O.CC4.O45.N36.C8C |
O=C(CSc1ccc(O)cc1)Nc1ccnn1C1CCCC1 | 638627 | [O][=C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1] | c16ccc(O)cc1.c14ccnn15.C15CCCC1.O=C2C3.S36.N24 |
O=S(=O)(C1CCCC1)N1CCCC(Cc2ccccn2)C1 | 1030029 | [O][=S][=Branch1][C][=O][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][C][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N] | O=S3(=O)C1CCCC1.N13CCCC5C1.c14ccccn1.C45 |
C=CCNC(=O)NC1CCN(c2ccccc2C(=O)NCCC)CC1 | 490669 | [C][=C][C][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring2][Ring1][C] | C19CCN8CC1.c18ccccc1%10.C=CC6.C34=O.C5%10=O.C7CC.N36.N49.N57 |
CC(C)(C)c1nc(Cn2c(CO)nc3ccccc32)no1 | 1220136 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][Ring1][C][N][C][Branch1][Ring1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=N][O][Ring1][P] | n14c7nc2ccccc21.c15nc6no1.CC5(C)C.C46.C7O |
COc1ccc(Cl)cc1C(=O)Nc1cccc(C)n1 | 126401 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1] | c13ccc(Cl)cc15.c14cccc(C)n1.C25=O.CO3.N24 |
CCCc1cc(C(=O)NC(c2ccccc2)c2ccnn2C)[nH]n1 | 1785174 | [C][C][C][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][N][Ring1][Branch1][C][NH1][N][=Ring2][Ring1][Branch1] | c16cc5[nH]n1.c18ccccc1.c17ccnn1C.CCC6.C35=O.C478.N34 |
CC(Oc1ccccc1Cl)C(=O)NCCCn1ncccc1=O | 506410 | [C][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][C][C][C][N][N][=C][C][=C][C][Ring1][=Branch1][=O] | c14ccccc1Cl.n16ncccc1=O.CC3C2=O.C5CC6.O34.N25 |
CCOC(=O)Cn1nc(C)c(NC(=O)c2ccccc2F)c1C | 47117 | [C][C][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring1][S][C] | n18nc(C)c6c1C.c17ccccc1F.C3(=O)C8.C47=O.CC5.O35.N46 |
COc1ccc(C)cc1NC(=O)N1CCN(C)c2ncccc21 | 863798 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | N14CCN(C)c2ncccc21.c15ccc(C)cc16.C34=O.CO5.N36 |
O=C(NCC1COCCO1)Nc1cccc(F)c1 | 656688 | [O][=C][Branch1][O][N][C][C][C][O][C][C][O][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c15cccc(F)c1.C16COCCO1.O=C23.N24.C46.N35 |
CC(=O)Nc1ccc(Nc2ncnc(N3CCCCCC3)c2N)cc1 | 1820605 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=N][C][=N][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][=N][N][C][=C][Ring2][Ring1][Branch1] | c15ncnc6c1N.c17ccc8cc1.N16CCCCCC1.CC4=O.N47.N58 |
CSc1nc2ccsc2c(=O)n1CC(=O)NC1CCCCC1 | 1846316 | [C][S][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | c16nc2ccsc2c(=O)n15.C14CCCCC1.C5C3=O.CS6.N34 |
Cc1ccc(C(=O)NCC2(O)CCOc3ccccc32)c(C)c1 | 1394325 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | C5C1(O)CCOc2ccccc21.Cc1ccc6c(C)c1.C46=O.N45 |
Cc1ccc2nc(CC(=O)Nc3ccccc3)[nH]c(=O)c2c1 | 1150616 | [C][C][=C][C][=C][N][=C][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=O][C][Ring1][P][=C][Ring2][Ring1][Branch1] | Cc1ccc2nc6[nH]c(=O)c2c1.c15ccccc1.C6C4=O.N45 |
Cc1ccoc1C(=O)N1CCC(n2cc(CO)nn2)CC1 | 365292 | [C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][N][N][C][=C][Branch1][Ring1][C][O][N][=N][Ring1][#Branch1][C][C][Ring1][=N] | N13CCC6CC1.Cc1ccoc14.n16cc5nn1.C34=O.C5O |
CCOc1ccc(S(=O)(=O)NC2CCCCC2)cc1C(N)=O | 290656 | [C][C][O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S][C][Branch1][C][N][=O] | c14ccc(S5(=O)=O)cc17.C16CCCCC1.C7(N)=O.CC3.O34.N56 |
CC(=O)N1CCc2cc(C(=O)OCC(N)=O)ccc21 | 410744 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][N][C][=Branch1][C][=O][O][C][C][Branch1][C][N][=O][=C][C][=C][Ring1][=N][Ring1][S] | N14CCc2cc6ccc21.C5C(N)=O.CC4=O.C36=O.O35 |
CNC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccco2)cc1 | 243678 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] | c19ccc7cc1.C4(=O)CCC6.c18ccco1.C39=O.C58=O.CN3.N47.N56 |
COc1ccc(S(=O)(=O)Oc2cccc(-c3nnco3)c2)cc1 | 411177 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][=C][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c14ccc(S(=O)(=O)O5)cc1.c15cccc6c1.c16nnco1.CO4 |
O=C(c1ccccc1)n1cc(-c2nc3ccccc3o2)cn1 | 66955 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=N][Ring1][=C] | c15nc2ccccc2o1.O=C4n1cc5cn1.c14ccccc1 |
CC(=O)NC(C)(C)c1noc(-c2ccccc2F)n1 | 1040105 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring1][N] | c16ccccc1F.c15noc6n1.C45(C)C.CC3=O.N34 |
O=C(C1CCC1)N(c1ccc(O)cc1)S(=O)(=O)c1ccccc1 | 894501 | [O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S3(=O)(=O)c1ccccc1.c14ccc(O)cc1.C15CCC1.O=C25.N234 |
CC(=O)N1CCOC2CN(S(=O)(=O)c3cccs3)CCC2C1 | 1517359 | [C][C][=Branch1][C][=O][N][C][C][O][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][C][Ring1][=C][C][Ring2][Ring1][Ring1] | N14CCOC2CN5CCC2C1.S5(=O)(=O)c1cccs1.CC4=O |
N#Cc1cccc(CN2C(=O)OCC2C(=O)NC2CCOCC2)c1 | 1515911 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | N#Cc1cccc7c1.N16C(=O)OCC15.C14CCOCC1.C35=O.C67.N34 |
C=CCNC(=O)c1ccccc1NC(=O)c1nsc2ccccc12 | 463227 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c17nsc2ccccc12.c18ccccc16.C=CC5.C38=O.C47=O.N35.N46 |
CCC(NC(=O)Nc1ccc2c(c1)COC2)c1noc(C)n1 | 1426621 | [C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1] | c16ccc2c(c1)COC2.c17noc(C)n1.CCC57.C34=O.N35.N46 |
Cc1ccc(C(=O)Cn2nnn(-c3ccccc3Cl)c2=O)s1 | 420109 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][N][N][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][N][=O][S][Ring2][Ring1][Branch1] | n15nnn6c1=O.c16ccccc1Cl.Cc1ccc4s1.C4(=O)C5 |
O=C(CC1C=CCC1)NC1CCN(c2c(F)cccc2F)C1 | 1904481 | [O][=C][Branch1][=Branch2][C][C][C][=C][C][C][Ring1][Branch1][N][C][C][C][N][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring1][=N] | c14c(F)cccc1F.C15CCN4C1.C16C=CCC1.O=C3C6.N35 |
Cc1ccc(C(=O)NCCOC2CCCCC2C)cn1 | 519183 | [C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][C][C][C][C][C][Ring1][=Branch1][C][C][=N][Ring2][Ring1][Ring1] | Cc1ccc7cn1.C15CCCCC1C.C37=O.C6C4.N36.O45 |
O=C(NCCO)Nc1ccc(-n2cccn2)c(Cl)c1 | 908939 | [O][=C][Branch1][Branch1][N][C][C][O][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Branch1][C][Cl][=C][Ring1][N] | c16ccc7c(Cl)c1.n17cccn1.O=C34.C5CO.N35.N46 |
CN(Cc1nccn1C(F)F)C(=O)c1ccnc(OC2CCC2)c1 | 1732917 | [C][N][Branch1][=C][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O] | c17ccnc4c1.c19nccn18.C15CCC1.CN36.C8(F)F.C37=O.C69.O45 |
O=C(CN1CCN(C(=O)c2ccccc2)CC1)Nc1ccc(F)cc1 | 297945 | [O][=C][Branch2][Ring1][Branch2][C][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | N15CCN4CC1.c16ccc(F)cc1.c17ccccc1.O=C3C5.C47=O.N36 |
CNC(=O)c1ccc(=O)n(CC(=O)NCC(C)C)c1 | 669452 | [C][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=Ring1][#C] | c15ccc(=O)n6c1.C6C3=O.C4C(C)C.C25=O.CN2.N34 |
CC(C)Cc1ccc(C(=O)CN2CCC(=O)CC2)cc1 | 1248266 | [C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][C][N][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][=C][Ring1][S] | c15ccc4cc1.N13CCC(=O)CC1.CC(C)C5.C4(=O)C3 |
O=C(NCC#Cc1ccccc1C(F)(F)F)c1ccncc1 | 1522648 | [O][=C][Branch2][Ring1][Branch1][N][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=N][C][=C][Ring1][=Branch1] | C3C#Cc1ccccc15.c14ccncc1.C5(F)(F)F.O=C24.N23 |
CCc1noc(CNc2cccc(CN(CC)C(C)=O)c2)n1 | 1576245 | [C][C][C][=N][O][C][Branch2][Ring1][Branch2][C][N][C][=C][C][=C][C][Branch1][N][C][N][Branch1][Ring1][C][C][C][Branch1][C][C][=O][=C][Ring1][=N][=N][Ring2][Ring1][Ring2] | c17cccc%10c1.c18noc9n1.N356.C3(C)=O.CC8.C49.N47.C5%10.C6C |
COc1cc(O)cc2c1CCNC2CNC(C)=O | 1094716 | [C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][C][N][C][Ring1][=Branch1][C][N][C][Branch1][C][C][=O] | c14cc(O)cc2c1CCNC2C5.C3(C)=O.CO4.N35 |
Cc1ccoc1C(=O)N1CCC(=O)N(Cc2ccccc2F)CC1 | 218543 | [C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][S] | N13CCC(=O)N5CC1.c16ccccc1F.Cc1ccoc14.C34=O.C56 |
CC(=O)N1CCCc2cc(NC(=O)c3ccc(C)cc3)ccc21 | 113613 | [C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][Ring2] | N14CCCc2cc6ccc21.c17ccc(C)cc1.CC4=O.C57=O.N56 |
CCCCOc1nc(C2CCCCC2)nc(NC)c1N | 1245430 | [C][C][C][C][O][C][=N][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=N][C][Branch1][Ring1][N][C][=C][Ring1][=C][N] | c14nc6nc5c1N.C16CCCCC1.CCCC3.O34.N5C |
COc1cccc(-c2cc(CNc3nnc(C)o3)on2)c1 | 1453698 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][C][=C][Branch1][=N][C][N][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][O][N][=Ring1][=N][=C][Ring2][Ring1][Ring1] | c14cccc8c1.c18cc7on1.c16nnc(C)o1.CO4.C57.N56 |
CC(=O)c1ccc(S(=O)(=O)C2CCCC2)cc1 | 231469 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C] | c13ccc(S(=O)(=O)C2CCCC2)cc1.CC3=O |
CCN(CC)C(=O)CC1CCN(C(=O)OC(C)(C)C)CC1 | 824037 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N] | C18CCN4CC1.C3(=O)C8.C5(C)(C)C.N367.C24=O.CC6.C7C.O25 |
COC(=O)c1ccc2c(=O)[nH]c(Cc3ccc(OC)c(F)c3)nc2c1 | 934223 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][P][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2][=N][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c16ccc2c(=O)[nH]c7nc2c1.c18ccc5c(F)c1.C46=O.CO4.C78.O5C |
NC(=O)c1ccc(F)c(NC(=O)NCCC2CCCO2)c1 | 1827407 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][C] | c17ccc(F)c6c1.C18CCCO1.NC7=O.C34=O.C5C8.N36.N45 |
COc1ccccc1OCc1ncc(C#N)c(N)n1 | 1673152 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][N][=N][Ring1][=Branch2] | c15ncc(C#N)c(N)n1.c13ccccc14.CO3.O24.C25 |
Cc1ccc(Cn2nccc2NC2CCN(C(N)=O)CC2)s1 | 1539640 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][N][=C][C][=C][Ring1][Branch1][N][C][C][C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][S][Ring2][Ring1][Branch1] | C15CCN3CC1.Cc1ccc7s1.n16nccc14.C3(N)=O.C67.N45 |
CC(C)Cn1cc(NCc2cccc3c2OCCCO3)cn1 | 1383058 | [C][C][Branch1][C][C][C][N][C][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][#Branch1][C][=N][Ring2][Ring1][C] | c17cccc2c1OCCCO2.n16cc5cn1.CC(C)C6.N45.C47 |
CC(=O)c1c(C)[nH]c(C(=O)OCc2cc(-c3cccs3)on2)c1C | 196639 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][N][=Ring1][#Branch2][=C][Ring2][Ring1][Ring2][C] | c17c(C)[nH]c6c1C.c18cc9on1.c19cccs1.CC7=O.C46=O.O45.C58 |
O=C1C(NC(=O)N(CCCCO)C2CC2)CCCN1c1ccccc1 | 1313677 | [O][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][C][O][C][C][C][Ring1][Ring1][C][C][C][N][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1C6CCCN18.c18ccccc1.C5CCCO.C34=O.N457.C17CC1.N36 |
COC(=O)c1c(NC(=O)c2ccoc2C)sc2c1CCCCC2 | 23114 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][S][C][=C][Ring1][=C][C][C][C][C][C][Ring1][#Branch1] | c16c5sc2c1CCCCC2.c17ccoc1C.C36=O.C47=O.CO3.N45 |
CC(CC#N)N(C)C(=O)c1ccc(F)c(S(=O)(=O)NC2CC2)c1 | 1195001 | [C][C][Branch1][Ring2][C][C][#N][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][=C] | c17ccc(F)c(S5(=O)=O)c1.CC4CC#N.N34C.C37=O.C16CC1.N56 |
CCc1ccccc1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1 | 1778211 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N] | S3(=O)(=O)c1ccc6cc1.c15ccccc14.N16CCCC1=O.CC5.N34 |
Cc1nn(C)c(C)c1CCNC(=O)NC(C)Cc1ccc(O)cc1 | 1575374 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | Cc1nn(C)c(C)c16.c17ccc(O)cc1.C5(C)C7.C6C4.C23=O.N24.N35 |
Cc1cc(C(=O)Nc2ccc3c(c2)OCO3)sc1C | 369373 | [C][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][S][C][=Ring1][P][C] | c15ccc2c(c1)OCO2.Cc1cc6sc1C.C46=O.N45 |
N#CC1CCN(C(=O)COc2cccc(Cl)c2Cl)CC1 | 1822812 | [N][#C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][C][Ring2][Ring1][C] | N#CC1CCN3CC1.c15cccc(Cl)c1Cl.C3(=O)C4.O45 |
Cc1ccccc1C(O)CNC(=O)NCCc1cccc(C(N)=O)c1 | 1895090 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2] | Cc1ccccc17.c18cccc6c1.C7(O)C4.C23=O.C5C8.C6(N)=O.N24.N35 |
CC(C)NC(=O)c1cc(-c2cccs2)n(-c2ccc(F)cc2)n1 | 239313 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring1][P] | c15cc7n6n1.c16ccc(F)cc1.c17cccs1.CC4C.C35=O.N34 |
O=C(NCCCn1ccnc1)C1CCN(c2ccccc2F)CC1 | 205656 | [O][=C][Branch1][N][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N] | C16CCN5CC1.c15ccccc1F.n17ccnc1.C4CC7.O=C36.N34 |
CN(C)C(=O)CNC(=O)NCc1ccc(Cl)cc1 | 407351 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c17ccc(Cl)cc1.C2(=O)C5.CN2C.C34=O.N35.N46.C67 |
O=C(COc1ccc(Br)cc1)Nc1cn[nH]c1 | 412059 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][C][=N][NH1][C][=Ring1][Branch1] | c14ccc(Br)cc1.c15cn[nH]c1.O=C2C3.O34.N25 |
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