SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1ccc2c(c1)C(C(=O)c1ccccc1)NCC2 | 1900193 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Ring1][#C] | Cc1ccc2c(c1)C(C3=O)NCC2.c13ccccc1 |
COCC(=O)NCC(O)c1ccc2c(c1)CCO2 | 1400329 | [C][O][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1] | c16ccc2c(c1)CCO2.C4C3=O.C5C6O.CO4.N35 |
CCCCOc1ccc(C(=O)NC(C)(C)C#N)cc1OC | 1233199 | [C][C][C][C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][#N][C][=C][Ring1][=C][O][C] | c14ccc7cc15.C6(C)(C)C#N.CCCC3.C27=O.O34.N26.O5C |
N#Cc1cc(F)ccc1NC(=O)NCc1cn(-c2ccccc2)nn1 | 1310639 | [N][#C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O] | N#Cc1cc(F)ccc16.c17cn8nn1.c18ccccc1.C34=O.N36.N45.C57 |
CCOc1cc(F)ccc1NC(=O)NCc1ccc(OC)cc1 | 577302 | [C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c15cc(F)ccc18.c19ccc6cc1.C23=O.CC4.O45.N28.N37.C79.O6C |
CCCn1nccc1NC(=O)Cc1csc(C)n1 | 419822 | [C][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1] | n14nccc13.c15csc(C)n1.C2(=O)C5.CCC4.N23 |
CC1CN(C(=O)Cn2nnc(-c3ccccc3Cl)n2)CC(C)O1 | 97242 | [C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring1][N][C][C][Branch1][C][C][O][Ring2][Ring1][=Branch1] | CC1CN4CC(C)O1.c16ccccc1Cl.n15nnc6n1.C4(=O)C5 |
COC1CCCCC1NC(=O)Cc1cccc(F)c1F | 1728778 | [C][O][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F] | c15cccc(F)c1F.C13CCCCC14.C2(=O)C5.CO3.N24 |
CC1(C(=O)NCCc2cccc(F)c2)Oc2ccccc2NC1=O | 542912 | [C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring2][Ring1][=Branch1][=O] | CC15Oc2ccccc2NC1=O.c16cccc(F)c1.C35=O.C4C6.N34 |
CCN1C(=O)Cc2cc(NC(=O)c3cnoc3C)ccc21 | 1488735 | [C][C][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=N][O][C][=Ring1][Branch1][C][=C][C][=C][Ring1][#C][Ring2][Ring1][Ring1] | CCN1C(=O)Cc2cc5ccc21.c16cnoc1C.C46=O.N45 |
CC(=O)NC(CC(=O)NCC(C)N1CCOCC1)c1cccs1 | 408870 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] | C47CC3=O.N16CCOCC1.c17cccs1.C5C6C.CC2=O.N24.N35 |
Cc1nc(C(=O)N(CCC(N)=O)Cc2ccccc2)cs1 | 986002 | [C][C][=N][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring2][Ring1][Ring2] | Cc1nc6cs1.c17ccccc1.C4CC(N)=O.C36=O.N345.C57 |
CS(=O)(=O)NCCCNC(=O)c1ccc(C#N)cc1 | 415751 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c16ccc(C#N)cc1.CS5(=O)=O.C3CC4.C26=O.N35.N24 |
CCOC(=O)C1=C(CNc2ccccc2CC)NC(=O)NC1C | 1630267 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=N][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][P][C] | C3(=O)C1=C(C5)NC(=O)NC1C.c16ccccc17.CC4.O34.N56.C7C |
Cc1ccc(CCC(=O)N2CCCC2C(N)=O)c(C)c1 | 596025 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | Cc1ccc5c(C)c1.N13CCCC14.C5CC3=O.C4(N)=O |
COc1ccccc1CNC(=O)COC(=O)c1ccc2c(c1)CCO2 | 414683 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1] | c18ccc2c(c1)CCO2.c16ccccc19.C4(=O)C5.C38=O.CO6.C79.N47.O35 |
COc1cccc(CO)c1OCC(=O)Nc1ccc(C)cc1 | 454993 | [C][O][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c14cccc7c15.c16ccc(C)cc1.C3C2=O.CO4.C7O.O35.N26 |
Cc1nc(CN(C)C(=O)NC(C)c2ccc(F)c(F)c2)cs1 | 1016493 | [C][C][=N][C][Branch2][Ring1][=N][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=C][S][Ring2][Ring1][Branch1] | c18ccc(F)c(F)c1.Cc1nc7cs1.N35C.C34=O.C68C.C57.N46 |
Cc1nn(C)c(C)c1CNc1cnn(-c2ccccc2F)c1C | 1749756 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N][C] | Cc1nn(C)c(C)c15.c14cnn6c1C.c16ccccc1F.C35.N34 |
COC(=O)CNc1c(-c2ccc(O)c(OC)c2)nc2cnccn12 | 13387 | [C][O][C][=Branch1][C][=O][C][N][C][=C][Branch1][S][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][N][=C][C][=N][C][=C][N][Ring2][Ring1][C][Ring1][=Branch1] | c16c7nc2cnccn12.c17ccc(O)c4c1.C3(=O)C5.CO3.N56.O4C |
Nc1cccc(C(=O)OCC(=O)c2ccccc2)c1 | 21799 | [N][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C] | Nc1cccc5c1.c16ccccc1.C4C6=O.C35=O.O34 |
CCNC(=O)C(C)OC(=O)Cc1noc2ccccc12 | 370642 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c17noc2ccccc12.C4(=O)C5C.C3(=O)C7.CC6.N46.O35 |
Cc1ccccc1CNC(=O)CCNC(=O)C1CC1C | 443057 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C] | Cc1ccccc17.C2(=O)CC5.C16CC1C.C36=O.C47.N24.N35 |
CCOC(=O)Nc1c(-c2ccccc2)nc2ccccn12 | 391005 | [C][C][O][C][=Branch1][C][=O][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][C][=C][C][=C][N][Ring1][#C][Ring1][=Branch1] | c16c7nc2ccccn12.c17ccccc1.C34=O.CC5.O35.N46 |
O=C(Nc1nnc(-c2ccsc2)o1)C1CCCCC1 | 1836129 | [O][=C][Branch2][Ring1][C][N][C][=N][N][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][O][Ring1][#Branch2][C][C][C][C][C][C][Ring1][=Branch1] | c14nnc6o1.C15CCCCC1.c16ccsc1.O=C35.N34 |
CN(Cc1nc(-c2ccncc2)no1)C(=O)c1ccoc1 | 1160221 | [C][N][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1] | c16nc7no1.c17ccncc1.c15ccoc1.CN34.C35=O.C46 |
Cc1cc(C(=O)Nc2ccc3scnc3c2)n(C(C)C)n1 | 1640676 | [C][C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][S][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][N][Branch1][=Branch1][C][Branch1][C][C][C][N][=Ring2][Ring1][Ring2] | c15ccc2scnc2c1.Cc1cc6n7n1.C46=O.C7(C)C.N45 |
CC1COCC(C)N1CC(=O)N(C(C)C)C1CCCC1 | 1153796 | [C][C][C][O][C][C][Branch1][C][C][N][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C][C][C][Ring1][Branch1] | CC1COCC(C)N13.C15CCCC1.C3C2=O.N245.C4(C)C |
CCOc1ccccc1C1CC(NC(C)=O)CC(C(C)(C)C)O1 | 882053 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=C] | C17CC5CC6O1.c14ccccc17.C6(C)(C)C.C2(C)=O.CC3.O34.N25 |
CCn1nc(C)c(NC(=O)N2CCOC(C)C2C)c1C | 1540754 | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring1][P][C] | n16nc(C)c5c1C.N14CCOC(C)C1C.C34=O.CC6.N35 |
CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)C1 | 1762012 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][=C] | C3(=O)C1=C(C)N5C(=O)C1.c15ccc(C)cc1.CC4.O34 |
COc1ncccc1CNC(=O)NCc1ccnc(OC2CCC2)c1 | 1341634 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O] | c15ncccc1%10.c1%11ccnc6c1.C17CCC1.C34=O.CO5.C8%10.N38.N49.C9%11.O67 |
O=C(COCC1CC1)Nc1ccc(-n2cccn2)cc1C(F)(F)F | 1210341 | [O][=C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][Branch1][C][F][Branch1][C][F][F] | c16ccc9cc18.n19cccn1.O=C3C4.C8(F)(F)F.C17CC1.O45.C57.N36 |
Nc1c(-c2ccccc2F)noc1C(=O)Nc1ccccc1 | 1142000 | [N][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][O][C][=Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nc1c6noc15.c16ccccc1F.c14ccccc1.C35=O.N34 |
CCCn1c(SCC(=O)NCC(C)C)n[nH]c1=O | 157266 | [C][C][C][N][C][Branch1][=C][S][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=N][NH1][C][Ring1][=C][=O] | n15c6n[nH]c1=O.C4C2=O.C3C(C)C.CCC5.S46.N23 |
COCCNC(=O)c1ccccc1NC(=O)c1ccco1 | 64659 | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | c18ccccc16.c17ccco1.C4C5.C28=O.C37=O.CO4.N25.N36 |
CCNC(=O)c1ccc(NC(=O)c2ccn(C)c(=O)c2)c(C)c1 | 763272 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][Branch1][C][C][=C][Ring2][Ring1][C] | c17ccc6c(C)c1.c18ccn(C)c(=O)c1.C37=O.C48=O.CC5.N35.N46 |
CCn1ccc(-c2nc(CCS(=O)(=O)c3ccccc3)no2)n1 | 1853985 | [C][C][N][C][=C][C][Branch2][Ring1][N][C][=N][C][Branch2][Ring1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][S][=N][Ring2][Ring1][Branch1] | C5CS(=O)(=O)c1ccccc1.n14ccc6n1.c16nc5no1.CC4 |
Cc1ccc(N2CCCN(Cc3cccs3)CC2)nn1 | 1441560 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N][N][=N][Ring2][Ring1][Ring1] | N15CCCN4CC1.Cc1ccc5nn1.c16cccs1.C46 |
CC(C)(O)CN1CCN(C(=O)c2ccn(-c3ccccc3)n2)CC1 | 955821 | [C][C][Branch1][C][C][Branch1][C][O][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C][C][Ring2][Ring1][Ring1] | N15CCN4CC1.c16ccn7n1.c17ccccc1.CC(C)(O)C5.C46=O |
COC(=O)CCC(=O)N(C)CC(=O)Nc1cc(C)on1 | 580344 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1] | C2(=O)CCC3=O.c16cc(C)on1.C5C4=O.N35C.CO2.N46 |
Nc1ccc(OCC(=O)NCC2CCCO2)c(F)c1 | 1129240 | [N][C][=C][C][=C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][Branch1][C][F][=C][Ring2][Ring1][C] | Nc1ccc5c(F)c1.C17CCCO1.C4C3=O.O45.N36.C67 |
Cc1cc(NC(=O)N2CCC(Cc3ccccc3)CC2)n(C)n1 | 584321 | [C][C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][N][Branch1][C][C][N][=Ring2][Ring1][=Branch1] | Cc1cc6n(C)n1.N15CCC7CC1.c18ccccc1.C45=O.N46.C78 |
CC(C)N(CCC#N)c1ccc2c(c1)NC(=O)C2=O | 571898 | [C][C][Branch1][C][C][N][Branch1][Branch1][C][C][C][#N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Ring1][#Branch1][=O] | c15ccc2c(c1)NC(=O)C2=O.C4CC#N.CC3C.N345 |
CC(C)OC(=O)Cn1c(CNC(=O)C2CCCO2)nc2ccccc21 | 1818663 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][N][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | n18c9nc2ccccc21.C17CCCO1.C3(=O)C8.CC5C.C47=O.O35.C69.N46 |
CC1=C(c2ccccc2)S(=O)(=O)N=C1NCc1ccccc1C | 338900 | [C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][Ring1][=N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | CC1=C(c2ccccc2)S(=O)(=O)N=C1N3.c14ccccc1C.C34 |
Cc1ccccc1C(=O)c1c(C)[nH]c2ccc(F)cc12 | 554096 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][O][Ring1][#Branch1] | c14c(C)[nH]c2ccc(F)cc12.Cc1ccccc13.C34=O |
CCCCN(C)C(C#N)c1ccc(OC)c(OC)c1 | 553140 | [C][C][C][C][N][Branch1][C][C][C][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c16ccc2c3c1.CCCC4.C56C#N.N45C.O2C.O3C |
Cc1c(Cl)cccc1NC(=O)C(C)S(=O)(=O)c1nccn1C | 639580 | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][N][Ring1][Branch1][C] | C2(=O)C(C)S(=O)(=O)c1nccn1C.Cc1c3cccc1Cl.N23 |
O=C1C(O)CC(c2ccccc2)N1c1ccccc1 | 51701 | [O][=C][C][Branch1][C][O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1C(O)CC4N13.c14ccccc1.c13ccccc1 |
CC(C)(C)c1ncc(NC(=O)C2CC3CCC2O3)cn1 | 963506 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][Branch1][C][=N][Ring1][S] | c17ncc5cn1.C16CC2CCC1O2.CC7(C)C.C46=O.N45 |
Cc1cccc(NC(=O)NCCC(O)C(C)(C)C)c1 | 1080932 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][C] | C4CC(O)C(C)(C)C.Cc1cccc5c1.C23=O.N25.N34 |
CCOC(=O)Oc1cc2occ(-c3cscn3)c(=O)c2cc1C | 43272 | [C][C][O][C][=Branch1][C][=O][O][C][=C][C][O][C][=C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][C][=Branch1][C][=O][C][=Ring1][N][C][=C][Ring1][S][C] | c17cc2occ8c(=O)c2cc1C.c18cscn1.C45=O.CC6.O46.O57 |
O=C(c1ccn(-c2ccccc2)n1)N(CC(F)(F)F)C1CC1 | 933411 | [O][=C][Branch2][Ring1][C][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][C][Ring1][Ring1] | c16ccn7n1.c17ccccc1.C4C(F)(F)F.O=C36.N345.C15CC1 |
CCN(CC)C(=O)c1cc2c(=O)n(C)c(=O)n(C)c2s1 | 1854720 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][#Branch2][S][Ring1][=N] | c16cc2c(=O)n(C)c(=O)n(C)c2s1.N345.C36=O.CC4.C5C |
Cc1cc(C(=O)N2CCCC2c2ccccc2)c(C)o1 | 1611003 | [C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][O][Ring2][Ring1][Ring1] | Cc1cc4c(C)o1.N13CCCC15.c15ccccc1.C34=O |
COc1ccccc1CNC(=O)N(C)Cc1ccccc1 | 1807568 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc17.c18ccccc1.C23=O.N36C.CO4.C57.N25.C68 |
CC(C)(C)CC(=O)NCc1cccc(Cn2ccnc2)c1 | 411998 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][N] | CC(C)(C)CC3=O.c16cccc7c1.n15ccnc1.N34.C46.C57 |
Cc1cc(C(=O)N2CCOCC2c2cccn2C)nn1C(C)(C)C | 1550872 | [C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][N][Ring1][Branch1][C][=N][N][Ring2][Ring1][Ring1][C][Branch1][C][C][Branch1][C][C][C] | Cc1cc4nn15.N13CCOCC16.c16cccn1C.C5(C)(C)C.C34=O |
COCCCN(C)C(=O)Nc1ccc(OC(C)C)cc1 | 683884 | [C][O][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | c18ccc6cc1.C4CC7.N27C.C23=O.C5(C)C.CO4.N38.O56 |
O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCOCC1C1CC1 | 1350730 | [O][=S][=Branch1][C][=O][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | O=S2(=O)c1ccc(Cl)c(Cl)c1.N12CCOCC13.C13CC1 |
Cc1cc(Br)cc(C)c1NC(=O)NCc1ccccn1 | 652813 | [C][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1cc(Br)cc(C)c15.c16ccccn1.C23=O.N25.N34.C46 |
Cc1ccc(C(=O)N(C)C)cc1NC(=O)c1sccc1C(C)C | 1165741 | [C][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][Branch1][C][C][C] | Cc1ccc6cc14.c15sccc17.C26=O.N2(C)C.C35=O.C7(C)C.N34 |
CN(CCc1ccc2c(c1)OCO2)C(=O)CCC#N | 786900 | [C][N][Branch2][Ring1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][#N] | c15ccc2c(c1)OCO2.C3(=O)CCC#N.CN34.C4C5 |
COc1nccnc1N1CCC(NC(=O)Cc2ccsc2)C1 | 1681632 | [C][O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=C] | c14nccnc15.N15CCC6C1.c17ccsc1.C3(=O)C7.CO4.N36 |
C=CCOc1cccc(NC(=O)N(C)Cc2nccn2C(F)F)c1 | 1575389 | [C][=C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F][=C][Ring2][Ring1][Ring2] | c16cccc8c1.c1%10nccn19.C=CC5.C34=O.N47C.C9(F)F.O56.N38.C7%10 |
O=C1CCCCN1c1ccc(S(=O)(=O)Nc2ccccc2)cc1 | 218923 | [O][=C][C][C][C][C][N][Ring1][=Branch1][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] | c15ccc(S3(=O)=O)cc1.O=C1CCCCN15.c14ccccc1.N34 |
Cc1cc(C)n2nc(C(=O)Oc3cccc(C(F)(F)F)c3)nc2n1 | 1828323 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][=C][Ring2][Ring1][C][N][=Ring2][Ring1][#Branch1] | Cc1cc(C)n2nc6nc2n1.c15cccc7c1.C7(F)(F)F.C46=O.O45 |
Cc1ncccc1NCc1sccc1Br | 1750144 | [C][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][C][S][C][=C][C][=Ring1][Branch1][Br] | Cc1ncccc13.c14sccc1Br.N23.C24 |
Cc1ccc(NC(=O)NCc2ccccc2Cl)cc1-n1cnnn1 | 591319 | [C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][C][N][C][=N][N][=N][Ring1][Branch1] | Cc1ccc6cc18.c17ccccc1Cl.n18cnnn1.C34=O.N36.N45.C57 |
CCC(=O)Nc1cccc(C(=O)NCc2snnc2C)c1 | 1843576 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][S][N][=N][C][=Ring1][Branch1][C][=C][Ring1][S] | c16cccc7c1.c18snnc1C.CCC3=O.C47=O.N36.N45.C58 |
COc1ccc(Cc2nc(C(C)=O)cs2)cc1Cl | 975546 | [C][O][C][=C][C][=C][Branch1][S][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][S][Ring1][Branch2][C][=C][Ring1][#C][Cl] | c13ccc6cc1Cl.c15nc4cs1.C4(C)=O.CO3.C56 |
Cc1ccccc1OCC(=O)Oc1cccc(-n2cnnn2)c1 | 175544 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O] | Cc1ccccc15.c16cccc7c1.n17cnnn1.C4C3=O.O45.O36 |
COc1ccccc1NC(=O)COc1ccccc1C#N | 76472 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] | c15ccccc1C#N.c14ccccc16.C2(=O)C3.CO4.N26.O35 |
COc1cc(CNc2nnc(-c3ccco3)o2)cc(OC)c1OC | 1466118 | [C][O][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][#Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][O][C] | c14cc9cc5c16.c18nnc%10o1.c1%10ccco1.CO4.C79.N78.O5C.O6C |
Cc1cc(C(=O)CNC(=O)c2ccc(F)c(F)c2)ccc1F | 713874 | [C][C][=C][C][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][Ring2][Ring1][Ring2][F] | Cc1cc5ccc1F.c16ccc(F)c(F)c1.C5(=O)C4.C36=O.N34 |
CCN(C(=O)CN1C(=O)C(C)Nc2ccccc21)c1ccccc1 | 795197 | [C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | C3(=O)CN1C(=O)C(C)Nc2ccccc21.c15ccccc1.N345.CC4 |
Cc1c(C(=O)Nc2ccc(F)cc2)cnn1-c1ccccn1 | 1604424 | [C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][N][Ring1][#C][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1c5cnn16.c14ccc(F)cc1.c16ccccn1.C35=O.N34 |
COc1nn(C)cc1C(=O)NCc1nn(C)c2c1CCCC2 | 1751313 | [C][O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1] | c17nn(C)c2c1CCCC2.c14nn(C)cc16.C36=O.CO4.N35.C57 |
C=CCNC(=O)Nc1ccc(N2CCOC2=O)cc1 | 656918 | [C][=C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][C][=C][Ring1][N] | c16ccc7cc1.N17CCOC1=O.C=CC5.C34=O.N35.N46 |
Cc1nn(C)c2c1C(c1cccc(Cl)c1)CC(=O)N2 | 1004509 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Ring1][=C] | Cc1nn(C)c2c1C(c1cccc(Cl)c1)CC(=O)N2 |
O=C(Cc1nc2ccc(Cl)cc2c(=O)[nH]1)Nc1ccccc1 | 1150594 | [O][=C][Branch2][Ring1][=Branch1][C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][NH1][Ring1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15nc2ccc(Cl)cc2c(=O)[nH]1.c14ccccc1.O=C3C5.N34 |
O=C(NCCC1=CCCCC1)Nn1cnc2ccccc21 | 204531 | [O][=C][Branch1][N][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | O=C3Nn1cnc2ccccc21.C4CC1=CCCCC1.N34 |
Cn1c(=O)n(CC(=O)N2CCCCC2)c2cccnc21 | 1698826 | [C][N][C][=Branch1][C][=O][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | Cn1c(=O)n4c2cccnc21.N13CCCCC1.C4C3=O |
O=C(Nc1nc(-c2ccccc2F)cs1)C1CC2CCC1O2 | 1866155 | [O][=C][Branch2][Ring1][Ring2][N][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][S][Ring1][N][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][Branch1] | c16ccccc1F.C15CC2CCC1O2.c14nc6cs1.O=C35.N34 |
COCCCNC(=O)CN(C)c1nc(C)nc2[nH]ccc12 | 1345810 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=N][C][Branch1][C][C][=N][C][NH1][C][=C][C][Ring1][#Branch2][=Ring1][Branch1] | c17nc(C)nc2[nH]ccc12.C4CC5.C3(=O)C6.N67C.CO4.N35 |
NC(=O)COc1cccc(COc2ccccc2)c1 | 697658 | [N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C] | c15cccc7c1.c16ccccc1.NC(=O)C3.O35.C47.O46 |
CCN1CC(C(=O)NCc2cccnc2OC)CC1=O | 618471 | [C][C][N][C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][C][Ring1][P][=O] | N17CC6CC1=O.c18cccnc14.C36=O.CC7.N35.C58.O4C |
NC(=O)C1CCCN(C(=O)CCc2ncc(-c3ccccc3F)o2)C1 | 646420 | [N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][=N][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring1][N][C][Ring2][Ring1][=Branch1] | C15CCCN4C1.c17ccccc1F.c16ncc7o1.C4(=O)CC6.NC5=O |
CCc1onc(C)c1NC(=O)CCC(=O)N(CC)CC | 1731814 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C] | c17onc(C)c16.C2(=O)CCC3=O.N345.CC7.N26.C4C.C5C |
C#CCOCCC(=O)Nc1c[nH]cc(Br)c1=O | 1372777 | [C][#C][C][O][C][C][C][=Branch1][C][=O][N][C][=C][NH1][C][=C][Branch1][C][Br][C][Ring1][#Branch1][=O] | c15c[nH]cc(Br)c1=O.C4CC2=O.C#CC3.O34.N25 |
Cc1ncc(CNC(=O)CCn2cnc3ccccc32)s1 | 1571609 | [C][C][=N][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][S][Ring2][Ring1][Ring2] | n16cnc2ccccc21.Cc1ncc7s1.C4(=O)CC6.C57.N45 |
CCCN(C(=O)c1ccc(O)c(Cl)c1)C1CC1 | 486563 | [C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][C][Ring1][Ring1] | c15ccc(O)c(Cl)c1.CCC3.N234.C25=O.C14CC1 |
COC(=O)c1ccccc1Nc1ncnc(NC(C)(C)C)c1N | 536980 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=N][C][Branch1][#Branch2][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O][N] | c14ncnc5c1N.c17ccccc16.C3(C)(C)C.C27=O.CO2.N46.N35 |
CC(Sc1nccc(=O)[nH]1)C(=O)Nc1ccccc1Cl | 1617541 | [C][C][Branch1][=N][S][C][=N][C][=C][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c15nccc(=O)[nH]1.c14ccccc1Cl.CC3C2=O.S35.N24 |
COCCN(Cc1ccc(C)cc1)Cc1nc2ccccc2[nH]1 | 758243 | [C][O][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c17nc2ccccc2[nH]1.c18ccc(C)cc1.C3C4.N456.CO3.C58.C67 |
CSc1ccccc1C(=O)NCCC(O)C1CC1 | 1145022 | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][C][Ring1][Ring1] | c16ccccc14.C3CC5O.C24=O.C15CC1.CS6.N23 |
COc1ccc(OCCc2ncc(CC#N)s2)cc1 | 1242296 | [C][O][C][=C][C][=C][Branch1][S][O][C][C][C][=N][C][=C][Branch1][Ring2][C][C][#N][S][Ring1][Branch2][C][=C][Ring1][P] | c14ccc5cc1.c16ncc7s1.C3C6.C7C#N.CO4.O35 |
CNC(=O)c1cc(NC(=O)N(C)CC(C)C)ccc1Cl | 693174 | [C][N][C][=Branch1][C][=O][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][C][=C][C][=C][Ring1][#C][Cl] | c17cc6ccc1Cl.C5C(C)C.C27=O.C34=O.N45C.CN2.N36 |
Cc1nc(-c2cccc(NC(=O)N3CC(C)CCC3C)c2)n[nH]1 | 1420958 | [C][C][=N][C][Branch2][Ring1][=N][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][P][=N][NH1][Ring2][Ring1][=Branch1] | N15CC(C)CCC1C.c17cccc6c1.Cc1nc7n[nH]1.C45=O.N46 |
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