SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCN(CC)C(=O)Cn1c(-c2ccc(F)cc2)c(C)sc1=O | 601756 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Branch1][C][C][S][C][Ring1][=N][=O] | n16c7c(C)sc1=O.c17ccc(F)cc1.C3(=O)C6.N345.CC4.C5C |
COC(=O)c1ccc2c(c1)[nH]c(=O)n2-c1ccncc1 | 1101229 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | c14ccc2c(c1)[nH]c(=O)n25.c15ccncc1.C34=O.CO3 |
Cc1ccnc2nc(C(=O)OCn3nnc4ccccc4c3=O)nn12 | 172123 | [C][C][=C][C][=N][C][=N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=N][N][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2] | n17nnc2ccccc2c1=O.Cc1ccnc2nc6nn12.C56=O.O5C7 |
Cc1cnn(CC2CN(Cc3cccnc3)CCO2)c1 | 935353 | [C][C][C][=N][N][Branch2][Ring1][Branch1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][O][Ring1][=N][C][=Ring2][Ring1][Ring1] | C16CN4CCO1.Cc1cnn5c1.c17cccnc1.C56.C47 |
O=C(c1cccs1)c1ccc(CNS(=O)(=O)C2CC2)s1 | 1726979 | [O][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][Branch1][#C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][S][Ring1][=N] | c16ccc7s1.S4(=O)(=O)C1CC1.c15cccs1.O=C56.C37.N34 |
CNC(=O)Cc1ccc(NC(=O)c2nc3ccccc3s2)cc1 | 509227 | [C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c17nc2ccccc2s1.c18ccc6cc1.C4(=O)C8.C57=O.CN4.N56 |
CN(CCNC(=O)C1(c2ccccc2F)CC1)S(C)(=O)=O | 881086 | [C][N][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#Branch2][S][Branch1][C][C][=Branch1][C][=O][=O] | c18ccccc1F.C178CC1.S6(C)(=O)=O.CN46.C4C5.C37=O.N35 |
Cc1nc2ccccc2c(=O)n1CCCC(=O)NCC1CCCO1 | 530841 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1] | Cc1nc2ccccc2c(=O)n15.C5CCC3=O.C16CCCO1.N34.C46 |
Cc1nc2ccccc2n(Cc2noc(CC(C)C)n2)c1=O | 1451901 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][P][C][C][=N][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][Ring1][=Branch2][C][Ring2][Ring1][Ring2][=O] | Cc1nc2ccccc2n3c1=O.c14noc5n1.C5C(C)C.C34 |
CC(C)CCOC(C)C(=O)NC1=NC(=O)N(C)CC1 | 678108 | [C][C][Branch1][C][C][C][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][Branch2] | N2C1=NC(=O)N(C)CC1.CC(C)CC3.C4(C)C2=O.O34 |
CCc1nnc(N2CCC(c3ccncc3)CC2)o1 | 1409856 | [C][C][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][N][O][Ring1][P] | N14CCC6CC1.c15nnc4o1.c16ccncc1.CC5 |
CCCN(CC1CC1)C(=O)Nc1cnn(-c2ccccc2F)c1 | 1311410 | [C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N] | c19ccccc1F.c17cnn9c1.CCC5.N356.C18CC1.C34=O.C68.N47 |
O=C(Nc1nc[nH]n1)c1ccc(OC(F)F)cc1 | 363267 | [O][=C][Branch1][=Branch2][N][C][N][=C][NH1][N][=Ring1][Branch1][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c15ccc3cc1.c14nc[nH]n1.O3C(F)F.O=C25.N24 |
CCOc1ccccc1-c1ncc(C(=O)NC(C)C)c(N)n1 | 1132200 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Branch1][C][N][=N][Ring1][=N] | c17ncc6c(N)n1.c14ccccc17.C26=O.C5(C)C.CC3.O34.N25 |
Cc1csc(CNC(=O)c2cc(F)ccc2Br)n1 | 479554 | [C][C][=C][S][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br][=N][Ring1][P] | c15cc(F)ccc1Br.Cc1csc6n1.C35=O.C46.N34 |
CCC(C)(C)NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1 | 817860 | [C][C][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | S3(=O)(=O)c1ccc(S(C)(=O)=O)cc1.CCC2(C)C.N23 |
Cc1cc(Br)ccc1NC(=O)CCNC(N)=O | 638002 | [C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][C][Branch1][C][N][=O] | Cc1cc(Br)ccc15.C2(=O)CC4.C3(N)=O.N25.N34 |
O=C(NC1CCCc2c1cnn2Cc1ccccc1)c1ccon1 | 914467 | [O][=C][Branch2][Ring1][Branch2][N][C][C][C][C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][O][N][=Ring1][Branch1] | N3C1CCCc2c1cnn25.c16ccccc1.c14ccon1.O=C34.C56 |
CC(C)CC(=O)Nc1ccc(NC(=O)c2cccnc2)cc1 | 189568 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#C] | c15ccc6cc1.CC(C)CC3=O.c17cccnc1.C47=O.N35.N46 |
CCCCc1cc(NC(=O)c2cc(C)nc3c2c(C)nn3C)[nH]n1 | 856505 | [C][C][C][C][C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][NH1][N][=Ring2][Ring1][Ring2] | c16cc(C)nc2c1c(C)nn2C.c17cc5[nH]n1.CCCC7.C46=O.N45 |
CCCS(=O)(=O)N1CCCC(C(=O)Oc2ccc(Cl)cc2)C1 | 139814 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][P][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][S] | N15CCCC6C1.c14ccc(Cl)cc1.CCCS5(=O)=O.C36=O.O34 |
CCOC(=O)C1=C(C)C(C(=O)Nc2cccc(C)c2)C(C)=N1 | 852855 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][=N][Ring1][P] | C3(=O)C1=C(C)C7C(C)=N1.c16cccc(C)c1.C47=O.CC5.O35.N46 |
CC(C)n1nccc1NC(=O)c1cc(=O)[nH]c2ccccc12 | 445098 | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | c15cc(=O)[nH]c2ccccc12.n16nccc14.CC6C.C35=O.N34 |
C#Cc1cccc(NC(=O)c2ccc(C(N)=O)nc2)c1 | 688997 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][=C][Ring1][=Branch2][=C][Ring2][Ring1][C] | C#Cc1cccc4c1.c16ccc5nc1.C36=O.C5(N)=O.N34 |
Cc1cc(NC(=O)CN(C)C(=O)c2cc3ccccc3[nH]2)no1 | 738140 | [C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=N][O][Ring2][Ring1][=Branch1] | c18cc2ccccc2[nH]1.Cc1cc7no1.C4(=O)C6.N56C.C58=O.N47 |
CC(C)N(C)c1ccc(NCc2csnn2)cc1F | 484833 | [C][C][Branch1][C][C][N][Branch1][C][C][C][=C][C][=C][Branch1][#Branch2][N][C][C][=C][S][N][=N][Ring1][Branch1][C][=C][Ring1][=N][F] | c15ccc6cc1F.c17csnn1.CC3C.N35C.N46.C47 |
COc1ccc(OC2COCCN(C(C)=O)C2)cc1 | 1887604 | [C][O][C][=C][C][=C][Branch2][Ring1][C][O][C][C][O][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][#Branch2][C][=C][Ring1][P] | C14COCCN3C1.c15ccc6cc1.C3(C)=O.CO5.O46 |
COCCc1noc(CSc2cc(C)c3ccccc3n2)n1 | 1862449 | [C][O][C][C][C][=N][O][C][Branch2][Ring1][Ring2][C][S][C][=C][C][Branch1][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][=N][Ring2][Ring1][C] | c18cc(C)c2ccccc2n1.c16noc7n1.C4C6.CO4.C57.S58 |
COC(=O)c1cc(CNC(=O)Cc2ccsc2)ccc1OC | 167870 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][C][=C][S][C][=Ring1][Branch1][=C][C][=C][Ring1][S][O][C] | c17cc8ccc15.c19ccsc1.C4(=O)C9.C37=O.CO3.C68.N46.O5C |
O=C(CNC(=O)N1CCCC(CO)C1)Nc1ccc(Cl)cc1 | 1555939 | [O][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Ring1][C][O][C][Ring1][Branch2][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | N14CCCC7C1.c16ccc(Cl)cc1.O=C2C5.C34=O.N35.C7O.N26 |
Cc1ncsc1CN1CCC2OCCCC2(COCC2CC2)C1 | 1489257 | [C][C][N][=C][S][C][=Ring1][Branch1][C][N][C][C][C][O][C][C][C][C][Ring1][=Branch1][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][C][Ring1][S] | N15CCC2OCCCC27C1.Cc1ncsc16.C18CC1.C56.C37.O34.C48 |
Cc1ccc(SCCNC(=O)c2ccc3c(c2)OCCCO3)cc1 | 1632931 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][C][=C][Ring2][Ring1][#Branch1] | c17ccc2c(c1)OCCCO2.Cc1ccc8cc1.C6C5.C47=O.S68.N45 |
O=C(CCc1ccsc1)NCc1cnn(Cc2ccccc2)c1 | 622390 | [O][=C][Branch1][#Branch2][C][C][C][C][=C][S][C][=Ring1][Branch1][N][C][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N] | c17cnn5c1.c18ccccc1.O=C3CC6.c16ccsc1.N34.C47.C58 |
Cn1ccc(NC(=O)c2cccc(OCC(F)F)n2)n1 | 1733296 | [C][N][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O][=N][Ring2][Ring1][Ring1] | c17cccc5n1.Cn1ccc6n1.C4C(F)F.C37=O.N36.O45 |
CC(Sc1ccc(O)cc1)C(=O)NCc1ccccc1F | 806804 | [C][C][Branch1][=N][S][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16ccc(O)cc1.c15ccccc1F.CC4C2=O.S46.N23.C35 |
CCC(=O)NCC(=O)NC1CCCOc2c1ccc(Cl)c2Cl | 969639 | [C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][O][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] | N4C1CCCOc2c1ccc(Cl)c2Cl.CCC3=O.C5C4=O.N35 |
COCc1nnc(NC(=O)Cn2cc(N)ccc2=O)s1 | 1808320 | [C][O][C][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][N][C][=C][C][Ring1][#Branch1][=O][S][Ring1][P] | n16cc(N)ccc1=O.c17nnc5s1.C3(=O)C6.CO4.C47.N35 |
O=C(Cn1ccccc1=O)NCc1ccc(Cn2cncn2)cc1 | 529292 | [O][=C][Branch1][O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][N][C][C][=C][C][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][N] | n15ccccc1=O.c17ccc8cc1.n16cncn1.O=C3C5.N34.C47.C68 |
CCNC(=O)c1ccc(CNC(=O)c2cccc(C)c2O)cc1 | 1189940 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][=C][Ring2][Ring1][C] | c18cccc(C)c1O.c17ccc9cc1.C37=O.C48=O.CC5.N35.C69.N46 |
O=C(CCOCC(F)(F)F)N1CCCC1c1noc(C2CC2)n1 | 1725704 | [O][=C][Branch1][=N][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F][N][C][C][C][C][Ring1][Branch1][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2] | N13CCCC16.c16noc7n1.O=C3CC4.C5C(F)(F)F.C17CC1.O45 |
Cc1c(Cl)cccc1NC(=O)Cn1cnc2onc(C)c2c1=O | 864455 | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=N][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][#Branch2][=O] | n15cnc2onc(C)c2c1=O.Cc1c4cccc1Cl.C3(=O)C5.N34 |
CCNc1c(NS(C)(=O)=O)c(=O)oc2ccccc12 | 154663 | [C][C][N][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1] | c15c6c(=O)oc2ccccc12.S4(C)(=O)=O.CC3.N35.N46 |
N#Cc1cccc(NC(=O)c2sc3ncccc3c2-n2cccc2)c1 | 908421 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring2][Ring1][#Branch1] | c16sc2ncccc2c17.N#Cc1cccc5c1.n17cccc1.C46=O.N45 |
CCc1onc(C)c1NC(=O)Nc1ccc(NC2CCOCC2)cc1 | 1327511 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N] | c19onc(C)c15.c16ccc7cc1.C18CCOCC1.C34=O.CC9.N35.N46.N78 |
COC(=O)c1cc(C2CC2)nc2c1c(C)nn2CC(=O)NC1CC1 | 1609986 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][Ring1][=Branch2][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | c16cc8nc2c1c(C)nn27.C7C4=O.C36=O.C18CC1.C15CC1.CO3.N45 |
Cc1ccc(-c2csc(NC(=O)c3cccn3C)n2)cc1 | 1691518 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][=N][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | Cc1ccc7cc1.c17csc5n1.c16cccn1C.C46=O.N45 |
O=S(=O)(NCc1ccccc1F)c1ccc2c(c1)NCCO2 | 560736 | [O][=S][=Branch1][C][=O][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][Ring1][#Branch1] | O=S4(=O)c1ccc2c(c1)NCCO2.c15ccccc1F.N34.C35 |
NC(=O)C1CCC(NC(=O)CC2CCCCC2)CC1 | 1210282 | [N][C][=Branch1][C][=O][C][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][S] | C15CCC4CC1.C16CCCCC1.C3(=O)C6.NC5=O.N34 |
CC(C)Cn1nccc1NC(=O)c1ccc(F)cc1Cl | 477214 | [C][C][Branch1][C][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl] | c14ccc(F)cc1Cl.n15nccc13.CC(C)C5.C24=O.N23 |
CCOc1ccc2c(c1)CN(C(=O)NCCOC)CC2 | 1662315 | [C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][O][C][C][C][Ring1][=C] | c17ccc2c(c1)CN3CC2.C34=O.C8C6.CC5.O57.N48.O6C |
COC(=O)CC1(C(=O)OC)Nc2ccc(Cl)cc2C(=O)O1 | 106957 | [C][O][C][=Branch1][C][=O][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][Ring1][S] | C156Nc2ccc(Cl)cc2C(=O)O1.C3(=O)C6.C45=O.CO3.O4C |
CC(=O)Nc1ccc(C(=O)Cn2nnc3ccccc3c2=O)cc1 | 43567 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Ring2] | n17nnc2ccccc2c1=O.c15ccc6cc1.C6(=O)C7.CC4=O.N45 |
CCOc1ccccc1NC(=O)c1cn(C)nc1C(F)(F)F | 627998 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | c14ccccc15.c16cn(C)nc17.C7(F)(F)F.C26=O.CC3.O34.N25 |
COc1cc(OC)cc(C(=O)NC(CO)C(C)C)c1 | 1619340 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][C][C][C][=C][Ring1][P] | c13cc4cc6c1.C5(CO)C(C)C.C26=O.CO3.O4C.N25 |
COc1ccc(N)cc1CNC(=O)CC(C)CC(C)(C)C | 501727 | [C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C] | C2(=O)CC(C)CC(C)(C)C.c13ccc(N)cc15.CO3.C45.N24 |
Cc1cc(C(=O)NCc2cccnc2Oc2c(C)cccc2C)no1 | 217799 | [C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=N][O][Ring2][Ring1][Branch2] | c15c(C)cccc1C.c18cccnc14.Cc1cc7no1.C37=O.N36.C68.O45 |
Cc1cc(C(=O)N2CC(=O)Nc3ccccc32)sc1C | 1675806 | [C][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][S][C][=Ring2][Ring1][C][C] | N14CC(=O)Nc2ccccc21.Cc1cc5sc1C.C45=O |
CN(Cc1cnn(C)c1)C(=O)Nc1cc(F)ccc1N1CCCCC1 | 990405 | [C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][C][C][C][C][Ring1][=Branch1] | c15cc(F)ccc16.c17cnn(C)c1.N16CCCCC1.CN24.C23=O.C47.N35 |
Cn1c(C(C#N)C(=O)COc2ccc(Cl)cc2)nc2ccccc21 | 235369 | [C][N][C][Branch2][Ring1][#Branch1][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | Cn1c5nc2ccccc21.C5(C#N)C(=O)C3.c14ccc(Cl)cc1.O34 |
Cc1ccc(CC(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)s1 | 780276 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][#C][S][Ring2][Ring1][#Branch1] | c17nc2ccccc2[nH]1.N15CCC7CC1.Cc1ccc6s1.C6C5=O |
CCOc1ccc(CCC(=O)Nc2nnc(C)s2)cc1OC | 547277 | [C][C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][Ring1][P][O][C] | c15ccc8cc16.c17nnc(C)s1.C8CC3=O.CC4.O45.N37.O6C |
COCC(O)CN(C)C(=O)Nc1nc(-c2cccnc2)cs1 | 1935938 | [C][O][C][C][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][S][Ring1][O] | c17nc8cs1.c18cccnc1.C5C(O)C6.N36C.C34=O.CO5.N47 |
CCCOc1ccc(NC(=O)NCCCO)c(C)c1 | 1229003 | [C][C][C][O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][N][C][C][C][O][C][Branch1][C][C][=C][Ring1][#C] | c15ccc7c(C)c1.C6CCO.CCC4.C23=O.O45.N27.N36 |
CC(C)Cn1ncc(C(=O)OCc2cccnc2)c1C1CC1 | 1437838 | [C][C][Branch1][C][C][C][N][N][=C][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][#C][C][C][C][Ring1][Ring1] | n16ncc5c18.c17cccnc1.CC(C)C6.C35=O.C18CC1.O34.C47 |
NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1 | 802258 | [N][C][=Branch1][C][=O][C][S][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16nc2ccsc2c(=O)n14.c15ccccc1.NC(=O)C3.S36.C45 |
CC(C)(O)c1cnn(-c2ccccc2)c1C(F)(F)F | 1249113 | [C][C][Branch1][C][C][Branch1][C][O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][Branch1][C][F][Branch1][C][F][F] | c14cnn5c13.c15ccccc1.CC4(C)O.C3(F)(F)F |
CC(C)(C)c1cc(C(=O)N2CCOCC2C2CC2)no1 | 1369800 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][S] | N13CCOCC16.c15cc4no1.CC5(C)C.C34=O.C16CC1 |
COC(C)(C)CNC(=O)NC1CCOC(C2CC2)C1 | 1550579 | [C][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2] | C17CCOC8C1.C5(C)(C)C6.C34=O.C18CC1.CO5.N36.N47 |
CCc1ncc(CNc2ccc(-n3ccnc3)cc2)s1 | 1906644 | [C][C][C][=N][C][=C][Branch2][Ring1][Ring2][C][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O][S][Ring2][Ring1][C] | c15ccc8cc1.c16ncc7s1.n18ccnc1.CC6.C47.N45 |
Cn1ccnc1C(NC(=O)c1ccsc1)c1ccc(F)cc1 | 232899 | [C][N][C][=C][N][=C][Ring1][Branch1][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccc(F)cc1.Cn1ccnc15.c14ccsc1.C356.C24=O.N23 |
CC(C)(C)c1ncc2c(n1)CN(C(=O)Cn1cncn1)C2 | 915852 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][=C] | c15ncc2c(n1)CN3C2.n14cncn1.CC5(C)C.C3(=O)C4 |
CN(CCOCC1CC1)C(=O)C1CC1c1ccco1 | 1306017 | [C][N][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][O][Ring1][Branch1] | c18ccco1.C16CC18.CN25.C5C3.C17CC1.C26=O.O34.C47 |
COc1ccc(C(=O)Nc2cc(Br)c(=O)n(C)c2)cc1 | 1305297 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][Br][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c15cc(Br)c(=O)n(C)c1.c14ccc6cc1.C36=O.CO4.N35 |
O=C(Nc1nc2c(s1)CCC2)c1cccc(NC(=O)C2CC2)c1 | 385431 | [O][=C][Branch1][S][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring1][N] | c15nc2c(s1)CCC2.c18cccc6c1.O=C38.C47=O.C17CC1.N35.N46 |
Cc1ccc(C(C)NC(=O)c2csc(CC(C)C)n2)o1 | 697472 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][Ring1][=Branch2][O][Ring2][Ring1][Ring1] | Cc1ccc6o1.c15csc7n1.C7C(C)C.C46C.C35=O.N34 |
Cn1c(C2CCCCC2)nc2cc(CC(N)=O)ccc21 | 1248833 | [C][N][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=N][C][=C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][=C][C][=C][Ring1][#Branch2][Ring2][Ring1][Ring1] | Cn1c4nc2cc3ccc21.C14CCCCC1.C3C(N)=O |
CCC(C)N(Cc1ccccc1)C(=O)c1ccc2c(c1)OCC(=O)N2 | 950298 | [C][C][C][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Ring1][Branch2] | c16ccc2c(c1)OCC(=O)N2.c17ccccc1.CCC4C.N345.C36=O.C57 |
COc1ccc(CNC(=O)CCn2sc3ccccc3c2=O)cc1 | 522536 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][N][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][=C][Ring2][Ring1][=Branch1] | n17sc2ccccc2c1=O.c15ccc8cc1.C4(=O)CC7.CO5.C68.N46 |
CCCCN(CC(N)=O)C(=O)c1cc(=O)c2ccccc2o1 | 613624 | [C][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O] | c16cc(=O)c2ccccc2o1.CCCC4.C5C(N)=O.N345.C36=O |
COCCN(CCC#N)S(=O)(=O)c1ccccc1 | 1687913 | [C][O][C][C][N][Branch1][Branch1][C][C][C][#N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S5(=O)(=O)c1ccccc1.C4CC#N.C2C3.N345.CO2 |
COc1cc(OC)cc(C(=O)Nc2nnc(C3CCCCC3)o2)c1 | 209836 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][O][=C][Ring2][Ring1][=Branch1] | c15cc6cc8c1.c17nnc9o1.C19CCCCC1.C48=O.CO5.O6C.N47 |
CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CC(C)C | 208714 | [C][C][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][C][Branch1][C][C][C] | c17ccc8cc1.C4(=O)CC(C)C.C6C2=O.N456.C3(C)=O.CC5.N27.N38 |
O=S(=O)(NCc1cc(Br)cs1)c1cccs1 | 656205 | [O][=S][=Branch1][C][=O][Branch1][=N][N][C][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] | O=S3(=O)c1cccs1.c14cc(Br)cs1.N23.C24 |
CCC1(CC)Oc2cc(N)ccc2N(Cc2ccccc2)C1=O | 796524 | [C][C][C][Branch1][Ring1][C][C][O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=O] | C134Oc2cc(N)ccc2N(C5)C1=O.c15ccccc1.CC3.C4C |
CN(C)C(=O)CN(C)C(=O)c1cc2ccc(Br)cc2[nH]1 | 1062183 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] | c16cc2ccc(Br)cc2[nH]1.C3(=O)C5.CN3C.N45C.C46=O |
CC(c1ccc(S(N)(=O)=O)cc1)N(C)CCc1cccs1 | 1847899 | [C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N][Branch1][C][C][C][C][C][=C][C][=C][S][Ring1][Branch1] | c15ccc(S(N)(=O)=O)cc1.c14cccs1.CC25.N23C.C3C4 |
CCN(CC)S(=O)(=O)c1ccc(N2CCc3ccccc32)nc1 | 134025 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][=C][Ring1][#C] | S6(=O)(=O)c1ccc7nc1.N17CCc2ccccc21.N456.CC4.C5C |
CCNc1ncc(C(=O)N2CCNCC2C(=O)N2CCCC2)cn1 | 1008235 | [C][C][N][C][=N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][Ring2][Ring1][Branch1] | c16ncc8cn1.N13CCNCC17.N14CCCC1.C38=O.C47=O.CC5.N56 |
Nc1c(C(=O)Nc2ccc(Cl)cc2)nnn1Cc1ccc(F)cc1 | 101624 | [N][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=N][N][Ring1][#C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Nc1c5nnn16.c14ccc(Cl)cc1.c17ccc(F)cc1.C35=O.N34.C67 |
CC1CCCN(C(=O)c2cnn(Cc3ccccc3)c2)C1 | 401733 | [C][C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C][Ring2][Ring1][Ring2] | CC1CCCN4C1.c15cnn6c1.c17ccccc1.C45=O.C67 |
CC1CN(C(C)(C)CNc2ncnc3ccc(F)cc23)CC(C)O1 | 1566608 | [C][C][C][N][Branch2][Ring1][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=N][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][O][Ring1][#Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][#Branch1] | c16ncnc2ccc(F)cc12.CC1CN4CC(C)O1.C4(C)(C)C5.N56 |
COc1cc(CO)ccc1OCC(=O)OC(C)C | 1655372 | [C][O][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C] | c15cc7ccc16.C3C2=O.C4(C)C.CO5.C7O.O36.O24 |
CC1CN(C(=O)C2CCC2)c2ccccc2N(C)C1=O | 1457173 | [C][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring1][C][=O] | CC1CN3c2ccccc2N(C)C1=O.C14CCC1.C34=O |
Cc1nnn(C23CC4CC(CC(C(=O)N5CCOCC5)(C4)C2)C3)n1 | 325174 | [C][C][N][=N][N][Branch2][Ring2][Branch1][C][C][C][C][C][Branch2][Ring1][=Branch2][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][Branch1][Ring2][C][Ring1][=C][C][Ring1][P][C][Ring2][Ring1][C][N][=Ring2][Ring1][#Branch1] | C128CC3CC(CC7(C3)C1)C2.Cc1nnn8n1.N16CCOCC1.C67=O |
COCCOC(=O)C1(c2ccc(Br)cc2)CC1 | 923918 | [C][O][C][C][O][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2] | c17ccc(Br)cc1.C167CC1.C4C5.C36=O.CO4.O35 |
COc1ccc(-c2csc(NC(=O)CC(C)C)n2)cc1OC | 1771328 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][S][C][Branch1][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][=N][Ring1][N][C][=C][Ring2][Ring1][C][O][C] | c14ccc7cc15.c17csc6n1.C3(=O)CC(C)C.CO4.N36.O5C |
OCCC(Nc1ccc2nnnn2n1)C1CCCCC1 | 1208425 | [O][C][C][C][Branch1][#C][N][C][C][=C][C][=N][N][=N][N][Ring1][Branch1][N][=Ring1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1] | c14ccc2nnnn2n1.C15CCCCC1.OCCC35.N34 |
COc1cc(C)c(NC(=O)c2cccn2C)cc1OC | 247417 | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][C][=C][Ring1][S][O][C] | c14cc(C)c6cc15.c17cccn1C.C37=O.CO4.N36.O5C |
CC(O)CC(C)CNC(=O)NCC(C)(C)c1ccc(F)cc1 | 1166770 | [C][C][Branch1][C][O][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | CC(O)CC(C)C4.c16ccc(F)cc1.C5C6(C)C.C23=O.N24.N35 |
COCCn1ccc2c(NC(=O)c3cccnc3)cccc21 | 1698328 | [C][O][C][C][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][#C][Ring2][Ring1][C] | n18ccc2c6cccc21.c17cccnc1.C5C8.C47=O.CO5.N46 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.