SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(C)(C)C(O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1 | 1145219 | [C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | S3(=O)(=O)c1cccc4c1.CC(C)(C)C(O)CC2.C4(F)(F)F.N23 |
CCC1COC(c2cccn2Cc2ccccc2OC)=N1 | 103246 | [C][C][C][C][O][C][Branch2][Ring1][Ring1][C][=C][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][Ring2][Ring1][Ring1] | C15COC(c2cccn24)=N1.c16ccccc13.CC5.C46.O3C |
CC(=O)NC(C(=O)NC1CCCN(c2ncccn2)C1)C1CCCC1 | 1827363 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][C][C][C][C][C][Ring1][Branch1] | C17CCCN6C1.c16ncccn1.C58C4=O.C18CCCC1.CC3=O.N35.N47 |
Cc1nn(C)cc1S(=O)(=O)N1CCC(O)(c2ccccc2)C1 | 227651 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | Cc1nn(C)cc1S3(=O)=O.N13CCC4(O)C1.c14ccccc1 |
CC1CN(C(=O)CCc2ccncc2)CC1(O)C1CC1 | 1412606 | [C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][#C][Branch1][C][O][C][C][C][Ring1][Ring1] | CC1CN3CC1(O)C1CC1.c14ccncc1.C3(=O)CC4 |
O=C(CCCOc1ccccc1)Nc1ccnc2ccnn12 | 1123074 | [O][=C][Branch1][=N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][C][=C][C][=N][N][Ring1][=Branch2][Ring1][Branch1] | c16ccnc2ccnn12.O=C3CCC4.c15ccccc1.O45.N36 |
CCOCc1ccccc1CNC(=O)c1ccc(O)c(Cl)c1 | 409739 | [C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2] | c16ccc(O)c(Cl)c1.c17ccccc18.C26=O.CC3.O34.C47.C58.N25 |
CCC1CCCC(NC(=O)c2ccc([S+](C)[O-])cc2)C1 | 1146168 | [C][C][C][C][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][=C][Ring1][=Branch2][C][Ring2][Ring1][C] | c15ccc([S+](C)[O-])cc1.C16CCCC4C1.C35=O.CC6.N34 |
CS(=O)(=O)N1CCCC1c1cccc(-n2ccnc2)n1 | 1698859 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=N][Ring1][O] | c15cccc4n1.N13CCCC15.n14ccnc1.CS3(=O)=O |
O=S(=O)(c1ccc2c(c1)OCCO2)N1CCCCCC1 | 1593683 | [O][=S][=Branch1][C][=O][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][C][C][C][C][C][C][Ring1][#Branch1] | O=S3(=O)c1ccc2c(c1)OCCO2.N13CCCCCC1 |
NC(=O)C(NCc1ccccc1)c1ccc(Br)cc1F | 496793 | [N][C][=Branch1][C][=O][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F] | c14ccc(Br)cc1F.c15ccccc1.NC(=O)C24.N23.C35 |
N#Cc1cccc(NC(=O)NCCc2csc(N3CCCC3)n2)c1 | 996768 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][=C][S][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1] | N#Cc1cccc8c1.c19csc7n1.N17CCCC1.C45=O.C6C9.N48.N56 |
O=C(c1cscn1)N1CCCC(c2cc[nH]n2)C1 | 848094 | [O][=C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][N][C][C][C][C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][C][Ring1][O] | N13CCCC5C1.c14cscn1.c15cc[nH]n1.O=C34 |
CC(CNC(=O)c1ccn(C)c(=O)c1)COCc1ccccc1 | 1541708 | [C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccn(C)c(=O)c1.c17ccccc1.CC(C3)C5.C26=O.N25.O34.C47 |
Cc1nn(C)c(C)c1CN(C)C(=O)C1COc2ccccc2C1 | 1471780 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | C15COc2ccccc2C1.Cc1nn(C)c(C)c16.N34C.C35=O.C46 |
Cc1nc2ccccc2n1CCCNC(=O)NC(C)C1CCCO1 | 584848 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][O][Ring1][Branch1] | Cc1nc2ccccc2n17.C18CCCO1.C7CC5.C34=O.C68C.N35.N46 |
COc1ccccc1CNC(=O)Nc1nncs1 | 580748 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1] | c14ccccc17.c16nncs1.C23=O.CO4.C57.N25.N36 |
CN1CC(NC(=O)c2c[nH]nc2-c2ccccc2Cl)CCC1=O | 1301013 | [C][N][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][C][Ring2][Ring1][Branch1][=O] | CN1CC4CCC1=O.c16ccccc1Cl.c15c[nH]nc16.C35=O.N34 |
Cc1noc(NC(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)n1 | 1229761 | [C][C][=N][O][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=N][Ring2][Ring1][=Branch1] | c16ccc2c(c1)C(=O)c1ccccc1-2.Cc1noc5n1.C46=O.N45 |
O=c1c(CO)ccc(-c2ccccc2)n1CC1CCCO1 | 1249868 | [O][=C][C][Branch1][Ring1][C][O][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=C][C][C][C][C][C][O][Ring1][Branch1] | O=c1c5ccc6n13.c16ccccc1.C14CCCO1.C5O.C34 |
O=C(NCc1ccc(F)cc1)Nc1cc(N2CCCC2)ncn1 | 1148904 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=N][Ring1][O] | c18ccc(F)cc1.c16cc7ncn1.N17CCCC1.O=C34.N35.C58.N46 |
CC(=O)c1sc2nc(-c3ccccc3)cn2c1C | 10348 | [C][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring1][O][C][=Ring1][=C][C] | c14sc2nc5cn2c1C.c15ccccc1.CC4=O |
COc1cc(-c2noc(CCn3cncn3)n2)ccn1 | 1203933 | [C][O][C][=C][C][Branch2][Ring1][Ring1][C][=N][O][C][Branch1][#Branch2][C][C][N][C][=N][C][=N][Ring1][Branch1][=N][Ring1][N][=C][C][=N][Ring2][Ring1][C] | c14cc7ccn1.c17noc6n1.n15cncn1.C6C5.CO4 |
CCN(c1ccccc1)S(=O)(=O)CCCC#N | 1620678 | [C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][#N] | S3(=O)(=O)CCCC#N.c14ccccc1.N234.CC2 |
CC(=O)c1c(F)cc(F)cc1OCCn1c(C)csc1=O | 1343906 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][O][C][C][N][C][Branch1][C][C][=C][S][C][Ring1][=Branch1][=O] | c14c3cc(F)cc1F.n15c(C)csc1=O.CC4=O.C2C5.O23 |
CCc1nnc(NC(=O)Cc2coc3cc(C)ccc23)s1 | 116912 | [C][C][C][=N][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][S][Ring2][Ring1][Ring1] | c17coc2cc(C)ccc12.c16nnc5s1.C4(=O)C7.CC6.N45 |
CCc1cccc2c1N(CC(=O)N(CCC#N)CCC#N)CCC2 | 1065677 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][P][C][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][#N][C][C][C][#N][C][C][C][Ring2][Ring1][C] | c17cccc2c1N4CCC2.C4C3=O.C5CC#N.C6CC#N.N356.CC7 |
COc1ccc(-c2ccc(C(C)=O)cc2)cc1OC | 451793 | [C][O][C][=C][C][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][=C][Ring1][#C][O][C] | c13ccc6cc14.c16ccc5cc1.C5(C)=O.CO3.O4C |
Cc1ccc(C(C)(C)C)cc1S(=O)(=O)C(C)C(=O)NC1CC1 | 634495 | [C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | Cc1ccc4cc1S(=O)(=O)C(C)C2=O.C4(C)(C)C.C13CC1.N23 |
O=C1CCN(CC(=O)c2c[nH]c3ncccc23)CC1 | 604963 | [O][=C][C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][C] | c15c[nH]c2ncccc12.O=C1CCN4CC1.C4C5=O |
O=C(CNC(=O)c1cccc(Br)c1)Nc1ccccn1 | 179306 | [O][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | c16cccc(Br)c1.c15ccccn1.O=C2C4.C36=O.N34.N25 |
Cc1nnc(NC(=O)Nc2ccc(Br)cc2)s1 | 822004 | [C][C][=N][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][Ring1][S] | c16ccc(Br)cc1.Cc1nnc5s1.C34=O.N35.N46 |
Cc1cc(C(=O)NC2CCCN(S(C)(=O)=O)C2)no1 | 1660097 | [C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][=N][O][Ring2][Ring1][C] | C15CCCN4C1.Cc1cc6no1.S4(C)(=O)=O.C36=O.N35 |
CNc1nc2c(s1)C(c1ccc(OC(C)C)cc1)CC(=O)N2 | 1851397 | [C][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][C][=Branch1][C][=O][N][Ring2][Ring1][C] | c15nc2c(s1)C(c1ccc4cc1)CC(=O)N2.C3(C)C.CN5.O34 |
CN(C(=O)c1ccc2c(c1)CCC(=O)N2C)c1ccc(Cl)cn1 | 1734322 | [C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] | c15ccc2c(c1)CCC(=O)N2C.c14ccc(Cl)cn1.CN34.C35=O |
N#Cc1ccc(COC(=O)c2ccc3c(c2)NC(=O)CS3)cc1 | 76602 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1] | c16ccc2c(c1)NC(=O)CS2.N#Cc1ccc7cc1.C46=O.C57.O45 |
COc1ncccc1NC(=O)c1cn(-c2ccccc2Cl)nn1 | 806644 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=N][Ring1][N] | c14ncccc15.c17ccccc1Cl.c16cn7nn1.C36=O.CO4.N35 |
Cc1nc(CNC(=O)COc2ccc(Cl)cc2Cl)cs1 | 1657701 | [C][C][=N][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][S][Ring2][Ring1][Ring1] | c15ccc(Cl)cc1Cl.Cc1nc7cs1.C3(=O)C4.C67.N36.O45 |
CNc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Cl)cc1 | 1780869 | [C][N][C][O][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][=Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c13oc4nc1S(=O)(=O)c1ccc(Cl)cc1.c14ccco1.CN3 |
CCS(=O)(=O)NCC(=O)NCc1cccc(-c2n[nH]c(C)n2)c1 | 1373415 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][O][C][=N][NH1][C][Branch1][C][C][=N][Ring1][=Branch1][=C][Ring1][N] | c17cccc8c1.c18n[nH]c(C)n1.CCS6(=O)=O.C4C3=O.N46.N35.C57 |
Cc1cc(C(=O)Nc2ccc(C(=O)OC(C)(C)C)c(C)c2)on1 | 1387108 | [C][C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][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][O][N][=Ring2][Ring1][=Branch1] | c16ccc8c(C)c1.Cc1cc7on1.C5(C)(C)C.C47=O.C38=O.N46.O35 |
CCOC(=O)CN(C(=O)c1ccc(C)c(F)c1)C(C)C | 499891 | [C][C][O][C][=Branch1][C][=O][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][C][C] | c17ccc(C)c(F)c1.C2(=O)C5.N356.C37=O.C6(C)C.CC4.O24 |
Cc1nc2ncnn2c(C)c1CCC(=O)NC1CCCCCC1 | 101719 | [C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][Branch1][C][C][=C][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1] | Cc1nc2ncnn2c(C)c15.C14CCCCCC1.C5CC3=O.N34 |
O=C(CNC(=O)c1cc(F)cc(F)c1)NCc1cc[nH]n1 | 802447 | [O][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][C][C][=C][NH1][N][=Ring1][Branch1] | c16cc(F)cc(F)c1.c17cc[nH]n1.O=C2C4.C36=O.N34.N25.C57 |
Cc1ncsc1C(=O)Nc1ccc(OCc2ccccn2)c(F)c1 | 1214497 | [C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][#C] | c16ccc5c(F)c1.Cc1ncsc17.c18ccccn1.C37=O.N36.O45.C48 |
Cc1noc(C(C)C)c1C(=O)Nc1nncs1 | 342980 | [C][C][=N][O][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1] | Cc1noc5c14.c13nncs1.C5(C)C.C24=O.N23 |
COc1ccc(OC)c(C2CCCN2C(=O)NCc2ccco2)c1 | 1643088 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][=Branch1] | c15ccc6c9c1.C19CCCN13.c18ccco1.C34=O.CO5.O6C.N47.C78 |
CCc1c(C(=O)C(C#N)c2ccccn2)cnn1-c1ccc(F)cc1 | 1822377 | [C][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=N][N][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14c3cnn16.c16ccc(F)cc1.C3(=O)C5C#N.c15ccccn1.CC4 |
Cn1nnc2c(SCC(=O)NCc3ccccc3)ncnc21 | 253438 | [C][N][N][=N][C][=C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | Cn1nnc2c8ncnc21.c17ccccc1.C6C4=O.S68.N45.C57 |
O=C(NCc1ccc(-c2ccsc2)cc1)c1cnn2c1SCC2 | 1890385 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][=C][Ring1][O][C][C][=N][N][C][=Ring1][Branch1][S][C][C][Ring1][Branch1] | c15cnn2c1SCC2.c16ccc7cc1.c17ccsc1.O=C35.N34.C46 |
CC(=O)NC(c1ccc(Cl)cc1)n1nnc2ccccc21 | 22488 | [C][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | n15nnc2ccccc21.c16ccc(Cl)cc1.CC3=O.C456.N34 |
CC(Sc1nnnn1C)C(=O)NCC(F)(F)F | 235762 | [C][C][Branch1][#Branch2][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F] | c15nnnn1C.CC4C2=O.C3C(F)(F)F.S45.N23 |
O=c1ccc(-c2cccs2)nn1Cc1ccccc1F | 103828 | [O][=C][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | O=c1ccc5nn13.c14ccccc1F.c15cccs1.C34 |
Nc1ccccc1C(=O)N1CCCC(c2nc3ccccc3[nH]2)C1 | 546504 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][#C] | c16nc2ccccc2[nH]1.Nc1ccccc15.N14CCCC6C1.C45=O |
COc1cc(CNC(=O)NC(C)c2ccc3ccccc3c2)ccn1 | 387682 | [C][O][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][C][=N][Ring2][Ring1][#Branch1] | c1%10ccc2ccccc2c1.c16cc9ccn1.C45=O.C8%10C.CO6.C79.N47.N58 |
CC(C)C1CN(Cc2ccco2)CCN1C(=O)N1CCOCC1 | 1023748 | [C][C][Branch1][C][C][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][N][Ring1][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | C16CN5CCN13.N14CCOCC1.c17ccco1.CC6C.C34=O.C57 |
COc1cc(C#N)ccc1OC(C)C(=O)Nc1cccc(C)c1C | 345964 | [C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C] | c14cc(C#N)ccc15.c16cccc(C)c1C.C3(C)C2=O.CO4.O35.N26 |
COc1ccc(Cl)cc1-c1nn2c(-c3cnccn3)nnc2s1 | 274516 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][N][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][N][=C][Ring1][O][S][Ring1][=C] | c16nn2c5nnc2s1.c14ccc(Cl)cc16.c15cnccn1.CO4 |
Cc1cc(N)n(CC(=O)NCCn2c(C)cc3ccccc32)n1 | 919255 | [C][C][C][=C][Branch1][C][N][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][N][C][Branch1][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][=Ring2][Ring1][=Branch1] | n17c(C)cc2ccccc21.Cc1cc(N)n6n1.C6C4=O.C5C7.N45 |
CCN(C(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C)C1CCCCC1 | 410996 | [C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1] | c16cnc2c(c1)c(=O)n(C)c(=O)n2C.C15CCCCC1.N345.C36=O.CC4 |
Cc1ccc(C)c(OC(=O)Cn2cnc3ccccc3c2=O)c1 | 918181 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][=Branch1] | n16cnc2ccccc2c1=O.Cc1ccc(C)c5c1.C4(=O)C6.O45 |
CCC(C)NC(=O)c1cccc(NCC(=O)N(C)c2ccccc2)c1 | 897421 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C] | c19cccc7c1.c18ccccc1.CCC5C.C6C4=O.C39=O.N48C.N35.N67 |
Cn1cccc1C(=O)OCc1nc2ncc(Br)cc2[nH]1 | 1456587 | [C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=N][C][=N][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] | c16nc2ncc(Br)cc2[nH]1.Cn1cccc15.C35=O.O34.C46 |
CC1CN(C(=O)Cc2c(F)ccc(Cl)c2F)CCC1(C)O | 1405717 | [C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][F][C][C][C][Ring2][Ring1][C][Branch1][C][C][O] | CC1CN3CCC1(C)O.c14c(F)ccc(Cl)c1F.C3(=O)C4 |
CC(C)(C)c1nnc(Cn2nc(C3CC3)cc(C(F)(F)F)c2=O)o1 | 983545 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][N][C][N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=N][=O][O][Ring2][Ring1][Ring2] | n14nc8cc7c1=O.c15nnc6o1.CC5(C)C.C7(F)(F)F.C18CC1.C46 |
CCN(CC(C)C#N)C(=O)Cn1c(-c2ccccc2)noc1=O | 1853941 | [C][C][N][Branch1][Branch2][C][C][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C][Ring1][O][=O] | n16c7noc1=O.c17ccccc1.C5C(C)C#N.C3(=O)C6.N345.CC4 |
COc1ccc(Cl)cc1-c1csc2nc(N)cn12 | 1582257 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][S][C][=N][C][Branch1][C][N][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c14csc2nc(N)cn12.c13ccc(Cl)cc14.CO3 |
COc1cc(C)ccc1NC(=O)NCc1cccc(C#N)c1 | 774831 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c14cc(C)ccc16.c17cccc(C#N)c1.C23=O.CO4.N26.N35.C57 |
COc1ccc(NC(=O)c2cccc(-c3ccoc3)c2)cc1OC | 1338874 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2][O][C] | c15ccc7cc16.c18cccc9c1.c19ccoc1.C48=O.CO5.N47.O6C |
Cc1nc(NC(=O)CSc2nnc(C3CC3)n2C)sc1C | 26418 | [C][C][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][S][C][=Ring2][Ring1][Ring1][C] | Cc1nc6sc1C.c17nnc8n1C.C4(=O)C5.C18CC1.N46.S57 |
CC(NC(=O)C(C)Oc1ccc(-c2ccccc2)cc1)C(N)=O | 618194 | [C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][Branch1][C][N][=O] | c15ccc7cc1.c17ccccc1.CC6C(N)=O.C3(=O)C4C.N36.O45 |
CC(=O)NCCNC(=O)c1cc(N2CCCC2=O)ccc1Cl | 1338556 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][C][=C][Ring1][N][Cl] | c17cc8ccc1Cl.N18CCCC1=O.CC3=O.C5C6.C47=O.N35.N46 |
CCN1C(=O)c2ccc(C(=O)N3CCCCCC3)cc2S1(=O)=O | 1667871 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C][S][Ring2][Ring1][Ring1][=Branch1][C][=O][=O] | N16C(=O)c2ccc5cc2S1(=O)=O.N14CCCCCC1.C45=O.CC6 |
CC(N)C(=O)c1ccc2c(c1)nc(C1CCCC1)n2C | 1248836 | [C][C][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][Ring1][O][C] | c13ccc2c(c1)nc4n2C.CC(N)C3=O.C14CCCC1 |
Cc1nc(C(=O)Nc2cccc(C(=O)Nc3nccs3)c2C)c[nH]1 | 756775 | [C][C][=N][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][=C][C][=C][NH1][Ring2][Ring1][#Branch1] | c17cccc9c1C.Cc1nc8c[nH]1.c16nccs1.C48=O.C59=O.N47.N56 |
CCN(CC)S(=O)(=O)c1cc(C)c(C)cc1OC | 289157 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][O][C] | S5(=O)(=O)c1cc(C)c(C)cc12.N345.CC3.C4C.O2C |
COc1cccc(OCC(=O)Nc2cc(C)ccc2O)c1 | 339786 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][=C][Ring2][Ring1][Ring1] | c17cc(C)ccc1O.c15cccc6c1.C4C3=O.CO5.O46.N37 |
NC(=O)C(Sc1nnc(-c2cccc(Cl)c2)o1)c1ccccc1 | 205285 | [N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][S][C][=N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cccc(Cl)c1.c15nnc6o1.c14ccccc1.NC(=O)C34.S35 |
Cc1cc(C(=O)Nc2cccc(N3CCCC3)c2)[nH]n1 | 662537 | [C][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O][NH1][N][=Ring2][Ring1][Ring1] | c15cccc6c1.Cc1cc7[nH]n1.N16CCCC1.C47=O.N45 |
CCc1nnc2n1CCN(CC(=O)Nc1cc(C)no1)C2 | 942957 | [C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch1][P][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][Ring1][S] | c16nnc2n1CCN4C2.c15cc(C)no1.C4C3=O.CC6.N35 |
O=C(CNC(=O)NCc1ccco1)NCC(F)(F)F | 1660228 | [O][=C][Branch1][S][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][N][C][C][Branch1][C][F][Branch1][C][F][F] | c18ccco1.C7C(F)(F)F.O=C2C5.C34=O.N35.N46.C68.N27 |
CN(C(=O)C1CC(=O)N(Cc2ccccn2)C1)c1ccc(F)c(F)c1 | 895689 | [C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c14ccc(F)c(F)c1.C15CC(=O)N6C1.c17ccccn1.CN34.C35=O.C67 |
Cc1ccc(CN(CCO)C(=O)C2CC=CC2)cc1 | 1758197 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][C][=C][Ring2][Ring1][C] | Cc1ccc7cc1.C16CC=CC1.N345.C5CO.C36=O.C47 |
COc1ccc(C2CC(=O)c3cnc(N)nc3C2)c(OC)c1OC | 1450388 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][C][Ring1][N][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][O][C] | C17CC(=O)c2cnc(N)nc2C1.c14ccc7c5c16.CO4.O5C.O6C |
CC(NS(=O)(=O)c1cccc(Cl)c1)C1CC1 | 1835482 | [C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1] | S3(=O)(=O)c1cccc(Cl)c1.CC24.C14CC1.N23 |
CC(C)COc1ccccc1NC(=O)c1ccc(S(N)(=O)=O)o1 | 887013 | [C][C][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][O][Ring1][=Branch2] | c16ccc(S(N)(=O)=O)o1.c14ccccc15.CC(C)C3.C26=O.O34.N25 |
Cc1ccc(CN2CCC3C2CC(=O)N3c2cncnc2)s1 | 1516841 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][S][Ring2][Ring1][Branch1] | N14CCC2C1CC(=O)N26.Cc1ccc5s1.c16cncnc1.C45 |
Cc1noc(-c2ccn3c(=O)n(Cc4ccc(F)cc4)nc3c2)n1 | 1081929 | [C][C][=N][O][C][Branch2][Ring1][S][C][C][=C][N][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][=C][C][=Ring2][Ring1][C][=N][Ring2][Ring1][#Branch1] | c17ccn2c(=O)n5nc2c1.c16ccc(F)cc1.Cc1noc7n1.C56 |
CCc1ccccc1NC(=O)C1CC(=O)N(c2ccc(OC)cc2)C1 | 1764968 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][=C] | c17ccccc15.C16CC(=O)N8C1.c18ccc4cc1.C36=O.CC7.N35.O4C |
Cc1c(C(=O)NCC(N)=O)oc2ccc(Br)cc12 | 959876 | [C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][P][Ring1][#Branch1] | Cc1c5oc2ccc(Br)cc12.C4C(N)=O.C35=O.N34 |
Cc1ccc(NC(=O)c2cnns2)cc1Br | 1866519 | [C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][N][=N][S][Ring1][Branch1][C][=C][Ring1][=C][Br] | Cc1ccc4cc1Br.c15cnns1.C35=O.N34 |
Fc1cc(CN2CCOCC23CCC3)ccc1Cl | 1444614 | [F][C][=C][C][Branch1][#C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring2][=C][C][=C][Ring1][S][Cl] | N14CCOCC12CCC2.Fc1cc5ccc1Cl.C45 |
Nc1c(-c2cccc(F)c2)noc1C(=O)Nc1ccccc1 | 1142001 | [N][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][O][C][=Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nc1c6noc15.c16cccc(F)c1.c14ccccc1.C35=O.N34 |
Cc1ccc(S(=O)(=O)NC(=O)c2ccc[nH]2)cc1 | 281451 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][=C][Ring1][P] | Cc1ccc(S4(=O)=O)cc1.c15ccc[nH]1.C35=O.N34 |
Cc1ccc(OCc2ccc(C(=O)OCC(N)=O)o2)c(C)c1 | 902961 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][O][C][C][Branch1][C][N][=O][O][Ring1][N][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | Cc1ccc6c(C)c1.c18ccc7o1.C5C(N)=O.C37=O.O46.C48.O35 |
O=C(NCC(O)c1cc(F)ccc1F)C1CCCCC1 | 708928 | [O][=C][Branch2][Ring1][Ring1][N][C][C][Branch1][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][C][C][C][C][C][Ring1][=Branch1] | c15cc(F)ccc1F.C14CCCCC1.C3C5O.O=C24.N23 |
COC(=O)c1ccc(CN(C)Cc2nc3ccsc3c(=O)[nH]2)cc1 | 1195675 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][Branch1][C][C][C][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | c18nc2ccsc2c(=O)[nH]1.c17ccc9cc1.C47=O.N56C.CO4.C59.C68 |
CC(Oc1ccc(C(=O)c2ccccc2)cc1)C(=O)NC1CC1 | 209354 | [C][C][Branch2][Ring1][Branch2][O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | c15ccc7cc1.c18ccccc1.CC4C3=O.C78=O.C16CC1.O45.N36 |
CC1(C)CCC(CNC(=O)CN2CCCCC2=O)CC1 | 1323618 | [C][C][Branch1][C][C][C][C][C][Branch1][P][C][N][C][=Branch1][C][=O][C][N][C][C][C][C][C][Ring1][=Branch1][=O][C][C][Ring2][Ring1][Ring1] | CC1(C)CCC6CC1.N15CCCCC1=O.C3(=O)C5.C46.N34 |
CC(=O)Nc1ccc(OC(=O)CCC(=O)c2ccc(C)cc2)cc1 | 726696 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | c16ccc5cc1.C3(=O)CCC7=O.c17ccc(C)cc1.CC4=O.N46.O35 |
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