SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1ccnc(NC(=O)c2cc(CC(C)C)n[nH]2)c1 | 1001907 | [C][C][=C][C][=N][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][NH1][Ring1][=Branch2][=C][Ring2][Ring1][C] | Cc1ccnc4c1.c15cc6n[nH]1.C6C(C)C.C35=O.N34 |
CC(C)c1[nH]ncc1C(=O)OCC(=O)c1ccc2c(c1)CCC2 | 562447 | [C][C][Branch1][C][C][C][NH1][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c16ccc2c(c1)CCC2.c17[nH]ncc15.C4C6=O.CC7C.C35=O.O34 |
COc1ccccc1OC(=O)C1CCN(c2ccc(Cl)cc2)C1=O | 736677 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][N][=O] | c14ccccc15.C16CCN7C1=O.c17ccc(Cl)cc1.C36=O.CO4.O35 |
CC(C)(CNC(=O)c1cnn[nH]1)c1ccc(F)cc1Cl | 1218767 | [C][C][Branch1][C][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][N][=N][NH1][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl] | c15ccc(F)cc1Cl.CC5(C)C3.c14cnn[nH]1.C24=O.N23 |
CC(C)OC(=O)CSc1nnc(-c2ccc[nH]2)o1 | 1617776 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][O][Ring1][#Branch2] | c16nnc7o1.c17ccc[nH]1.C3(=O)C5.CC4C.O34.S56 |
CC(C(=O)NCc1cccs1)S(=O)(=O)c1ccc(F)c(F)c1 | 635595 | [C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | CC(C2=O)S(=O)(=O)c1ccc(F)c(F)c1.c14cccs1.N23.C34 |
CC(Nc1cnn(C)c(=O)c1Cl)c1ccccc1Cl | 574287 | [C][C][Branch1][P][N][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c13cnn(C)c(=O)c1Cl.c14ccccc1Cl.CC24.N23 |
COc1cccc(-c2cn3c(C)c(C(C)=O)sc3n2)c1 | 1645257 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=C][N][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][S][C][Ring1][=Branch2][=N][Ring1][N][=C][Ring2][Ring1][C] | c16cn2c(C)c5sc2n1.c14cccc6c1.C5(C)=O.CO4 |
COc1cc(OC)c(-c2ccc(CC#N)c(C)n2)c(OC)c1 | 1244453 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][P][C][=C][C][=C][Branch1][Ring2][C][C][#N][C][Branch1][C][C][=N][Ring1][#Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c13cc4c7c5c1.c17ccc6c(C)n1.C6C#N.CO3.O4C.O5C |
CN(CCCc1ccccc1)Cc1cc(=O)n2nccc2[nH]1 | 902697 | [C][N][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=Branch1][C][=O][N][N][=C][C][=C][Ring1][Branch1][NH1][Ring1][#Branch2] | c15cc(=O)n2nccc2[nH]1.c16ccccc1.C3CC6.CN34.C45 |
CCC(=O)N1CCCCC1C(=O)C(C#N)c1ccccn1 | 1047777 | [C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=N][Ring1][=Branch1] | N12CCCCC13.C3(=O)C4C#N.c14ccccn1.CCC2=O |
CCC(NC(=O)c1ccc(Cl)c(N)c1)C(C)C | 572983 | [C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][N][=C][Ring1][Branch2][C][Branch1][C][C][C] | c14ccc(Cl)c(N)c1.CCC3C(C)C.C24=O.N23 |
Cc1n[nH]cc1NC(=O)CSc1ccc2c(c1)CCC2 | 695448 | [C][C][=N][NH1][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c16ccc2c(c1)CCC2.Cc1n[nH]cc15.C3(=O)C4.N35.S46 |
CC(=O)c1c(-c2cc(Cl)ccc2C)cnn(C)c1=O | 1142828 | [C][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][C][=N][N][Branch1][C][C][C][Ring1][#C][=O] | c13c4cnn(C)c1=O.c14cc(Cl)ccc1C.CC3=O |
Cc1cccc(C)c1OCCn1c(=O)oc2ccc(N)cc21 | 557586 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Ring1][O] | n15c(=O)oc2ccc(N)cc21.Cc1cccc(C)c14.C3C5.O34 |
CCOC(=O)CN1CC(C)Oc2ccc(C(C)=O)cc21 | 312679 | [C][C][O][C][=Branch1][C][=O][C][N][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][Ring1][=C] | N15CC(C)Oc2ccc6cc21.C3(=O)C5.C6(C)=O.CC4.O34 |
Cc1oncc1C(=O)N1CCC(C(=O)NCc2ccco2)CC1 | 340189 | [C][C][O][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][#C] | N13CCC6CC1.Cc1oncc17.c18ccco1.C37=O.C46=O.N45.C58 |
CN(C(=O)C1CC(=O)Nc2ccccc21)c1cccc2ccccc12 | 769034 | [C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | C3(=O)C1CC(=O)Nc2ccccc21.c14cccc2ccccc12.CN34 |
Cc1cc(NC(=O)c2c(C)oc3ncn(C)c(=O)c23)no1 | 334082 | [C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][N][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][N][=Ring1][Branch2][=N][O][Ring2][Ring1][Ring2] | c16c(C)oc2ncn(C)c(=O)c12.Cc1cc5no1.C46=O.N45 |
CCN(CCC#N)Cc1cc(Cl)ccc1OC | 570116 | [C][C][N][Branch1][Branch1][C][C][C][#N][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C] | c16cc(Cl)ccc12.C4CC#N.N345.CC3.C56.O2C |
CC(CCCO)NC(=O)NC(C)(C)c1ccc2c(c1)OCCO2 | 1313496 | [C][C][Branch1][Branch1][C][C][C][O][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c17ccc2c(c1)OCCO2.CC5CCCO.C67(C)C.C34=O.N35.N46 |
CC(C)C(NC(=O)c1cccs1)C(=O)Nc1cccc(F)c1 | 150945 | [C][C][Branch1][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | CC(C)C4C3=O.c15cccc(F)c1.c16cccs1.C26=O.N24.N35 |
N#Cc1ccc(NC(=O)c2ccc(-n3cnnc3)cc2)cc1 | 136971 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | N#Cc1ccc5cc1.c16ccc7cc1.n17cnnc1.C46=O.N45 |
COc1cccc(COC(=O)c2cc(C(N)=O)cn2C)c1 | 1315819 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][N][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | c15cccc8c1.c16cc7cn1C.C36=O.C7(N)=O.CO5.C48.O34 |
O=C(c1ccc(S(=O)(=O)Cc2ccccc2)cc1)N1CCC(O)C1 | 1281638 | [O][=C][Branch2][Ring1][O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][N][C][C][C][Branch1][C][O][C][Ring1][=Branch1] | c14ccc(S(=O)(=O)C5)cc1.c15ccccc1.N13CCC(O)C1.O=C34 |
CNS(=O)(=O)c1cnc(NC2CC2)c(Cl)c1 | 1247419 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][Branch1][C][Cl][=C][Ring1][O] | S3(=O)(=O)c1cnc4c(Cl)c1.C15CC1.CN3.N45 |
CCNC(=O)CC(C#N)c1ccc(OC(C)C)cc1 | 1123759 | [C][C][N][C][=Branch1][C][=O][C][C][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | C2(=O)CC6C#N.c16ccc4cc1.C3(C)C.CC5.N25.O34 |
NC(=O)c1cccc(OC(=O)C2COc3ccc(F)cc3C2)c1 | 1390128 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O][=C][Ring2][Ring1][Ring2] | C16COc2ccc(F)cc2C1.c17cccc5c1.NC7=O.C46=O.O45 |
Cc1cc(C)n(C2CN(Cc3csc(CC(=O)N(C)C)n3)C2)n1 | 991895 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=C][C][C][N][Branch2][Ring1][Branch1][C][C][=C][S][C][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][Ring1][O][C][Ring1][S][N][=Ring2][Ring1][=Branch1] | Cc1cc(C)n8n1.c16csc7n1.C18CN5C1.C7C4=O.N4(C)C.C56 |
CCCn1cnc2c1c(=O)n(CCCCC(C)O)c(=O)n2C | 453630 | [C][C][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Ring1][#C][C] | n13cnc2c1c(=O)n4c(=O)n2C.C4CCCC(C)O.CCC3 |
COc1ccnc(N2CCN(c3cc(C)nc(C(C)C)n3)CC2)n1 | 1791440 | [C][O][C][=C][C][=N][C][Branch2][Ring1][=C][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][Branch1][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][#Branch2][C][C][Ring1][S][=N][Ring2][Ring1][=Branch1] | c16cc(C)nc7n1.c14ccnc5n1.N15CCN6CC1.C7(C)C.CO4 |
O=C(c1cnn(C(=O)C2CC2)c1)c1cc(F)ccc1O | 1790617 | [O][=C][Branch2][Ring1][Ring1][C][C][=N][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=Ring1][#Branch2][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O] | c14cnn(C3=O)c1.c15cc(F)ccc1O.O=C45.C13CC1 |
Cc1nnc(CN2CCN(C(=O)Cc3ccccc3C)CC2)o1 | 1703992 | [C][C][=N][N][=C][Branch2][Ring1][#Branch2][C][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][S][O][Ring2][Ring1][=Branch1] | N15CCN4CC1.c17ccccc1C.Cc1nnc6o1.C4(=O)C7.C56 |
Cn1c(=O)[nH]c(=O)c2c1ncn2CC(=O)c1ccc2c(c1)OCCO2 | 1616886 | [C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][Ring1][Branch2][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | Cn1c(=O)[nH]c(=O)c2c1ncn24.c13ccc2c(c1)OCCO2.C4C3=O |
CCNC(=O)CN(C)C(=O)CN(C)c1ccccc1 | 691760 | [C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccccc1.C2(=O)C5.C3(=O)C6.N35C.N67C.CC4.N24 |
O=C1CSc2ccc(NC(=O)c3ccc4c(c3)CCCC4)cc2N1 | 371300 | [O][=C][C][S][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][N][Ring2][Ring1][#Branch1] | O=C1CSc2ccc6cc2N1.c17ccc2c(c1)CCCC2.C57=O.N56 |
COC(=O)c1ccc(F)c(NC(=O)NCCO)c1 | 577947 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch2][N][C][=Branch1][C][=O][N][C][C][O][=C][Ring1][=C] | c17ccc(F)c6c1.C27=O.C34=O.C5CO.CO2.N36.N45 |
Cn1c(SCC(=O)c2ccc(F)cc2)nnc1C1CC1 | 25926 | [C][N][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][N][=C][Ring1][S][C][C][C][Ring1][Ring1] | Cn1c5nnc16.c14ccc(F)cc1.C3C4=O.C16CC1.S35 |
N#Cc1ccc(S(=O)(=O)NCCCN2CCCC2=O)cc1 | 262712 | [N][#C][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring2][Ring1][Ring1] | N#Cc1ccc(S4(=O)=O)cc1.N15CCCC1=O.C3CC5.N34 |
Cn1c(C2CC2)nnc1S(=O)(=O)CC1CCCCC1 | 1871964 | [C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][N][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1] | Cn1c4nnc1S(=O)(=O)C3.C13CCCCC1.C14CC1 |
O=C(Nc1ccccc1Cl)C1CC(=O)N(c2ccccc2)C1 | 1764266 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | c14ccccc1Cl.C15CC(=O)N6C1.c16ccccc1.O=C35.N34 |
CN(C(=O)CC1(O)CCCCC1)C1CCN(CC(F)(F)F)C1=O | 1701612 | [C][N][Branch1][P][C][=Branch1][C][=O][C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][=O] | C15(O)CCCCC1.C13CCN4C1=O.C4C(F)(F)F.C2(=O)C5.CN23 |
Cc1cc(C2CCCN2C(=O)c2cnn3c(C)cc(C)nc23)on1 | 602101 | [C][C][C][=C][Branch2][Ring1][#C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=N][N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][C][=Ring1][O][Ring1][Branch2][O][N][=Ring2][Ring1][#Branch1] | c15cnn2c(C)cc(C)nc12.Cc1cc6on1.C16CCCN14.C45=O |
CC1(C(=O)Nc2ccc(Br)cc2F)CCOCC1 | 890825 | [C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][C][C][O][C][C][Ring1][P] | c14ccc(Br)cc1F.CC15CCOCC1.C35=O.N34 |
CC1CN(C(=O)c2ccc3[nH]c(C(F)(F)F)nc3c2)CCC1(C)O | 1418854 | [C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Ring1][=Branch2][=C][Ring1][=N][C][C][C][Ring2][Ring1][Branch1][Branch1][C][C][O] | c15ccc2[nH]c6nc2c1.CC1CN4CCC1(C)O.C6(F)(F)F.C45=O |
CC(C)c1nnc(CNC(=O)C#Cc2ccccc2)n1C | 1550038 | [C][C][Branch1][C][C][C][=N][N][=C][Branch1][P][C][N][C][=Branch1][C][=O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][P][C] | C3(=O)C#Cc1ccccc1.c15nnc6n1C.CC5C.C46.N34 |
COc1c(Br)cccc1CCNC(=O)C1CCCO1 | 1909907 | [C][O][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1] | c13c6cccc1Br.C15CCCO1.C6C4.C25=O.CO3.N24 |
CCC(C)NC(=O)Cc1noc2c(N)cc(Cl)cc12 | 1710379 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=N][O][C][=C][Branch1][C][N][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][Branch2] | c15noc2c(N)cc(Cl)cc12.CCC4C.C3(=O)C5.N34 |
COCCCCNS(=O)(=O)c1ccc2c(c1)N(C(C)=O)CC2 | 957641 | [C][O][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2] | S6(=O)(=O)c1ccc2c(c1)N3CC2.C4CCC5.C3(C)=O.CO4.N56 |
COc1ccccc1-n1nnc(C(=O)NCc2ccccc2)c1N | 1587712 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=N][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][N] | c14ccccc18.n18nnc6c1N.c17ccccc1.C36=O.CO4.N35.C57 |
CCNC(=O)C(C)NCc1ccc(OC)c(Br)c1 | 457220 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Br][=C][Ring1][=Branch2] | c17ccc3c(Br)c1.C2(=O)C5C.CC4.N24.N56.C67.O3C |
CC(NC(=O)Nc1ccccn1)c1ccc(Br)cc1 | 581580 | [C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c16ccc(Br)cc1.c15ccccn1.CC46.C23=O.N24.N35 |
CCC(C)NC(=O)NCCOc1ccc(OC)cc1 | 633352 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c15ccc6cc1.CCC7C.C23=O.C8C4.N27.N38.O45.O6C |
CCN(Cc1cnc2ccccn12)C(=O)c1ccc(N(C)C)cc1 | 1524746 | [C][C][N][Branch1][#C][C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2] | c18cnc2ccccn12.c17ccc6cc1.N345.C37=O.N6(C)C.CC4.C58 |
CCCCC(=O)Nc1cc(-c2nn3cnnc3s2)ccc1OC | 1607097 | [C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=N][C][=N][N][C][=N][N][=C][Ring1][Branch1][S][Ring1][Branch2][=C][C][=C][Ring1][=C][O][C] | c16cc7ccc15.c17nn2cnnc2s1.CCCCC4=O.N46.O5C |
COc1cc2c(cc1NC(=O)COC(C)=O)oc1ccccc12 | 81824 | [C][O][C][=C][C][=C][Branch1][P][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][Branch1][C][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | c16cc2c(cc17)oc1ccccc12.C4(=O)C5.C3(C)=O.CO6.N47.O35 |
Cc1ncc2c(n1)CCCC2Nc1ccc(Br)cn1 | 1456930 | [C][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1] | Cc1ncc2c(n1)CCCC2N3.c13ccc(Br)cn1 |
Cc1cc(C)n(C2CN(CCC(=O)N3CCOCC3)C2)n1 | 1697346 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch1][C][C][N][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=C][N][=Ring2][Ring1][Ring2] | Cc1cc(C)n6n1.N14CCOCC1.C16CN5C1.C5CC4=O |
Cc1cccc(NC(C)C(=O)NCC2CCCO2)c1C | 1808986 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][C][C] | Cc1cccc6c1C.C4(C)C3=O.C17CCCO1.N46.N35.C57 |
Cc1ccc(NC(=O)c2cccc(Cl)c2N)nc1 | 1251480 | [C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][N][=C][Ring1][P] | c15cccc(Cl)c1N.Cc1ccc4nc1.C35=O.N34 |
O=C(NC1CCCCC1)C1CC(=O)N(c2ccccc2F)C1 | 189189 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=N] | C15CC(=O)N6C1.c16ccccc1F.C14CCCCC1.O=C35.N34 |
COc1cc(C(=O)CC(C)C#N)cc(OC)c1OC | 451789 | [C][O][C][=C][C][Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][#N][=C][C][Branch1][Ring1][O][C][=C][Ring1][#C][O][C] | c12cc5cc3c14.C5(=O)CC(C)C#N.CO2.O3C.O4C |
CCS(=O)(=O)N1CC2CCC3(N=C(C)N(C)C3=O)C2C1 | 1519254 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Branch1][=C][N][=C][Branch1][C][C][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][Ring1][N][C][Ring1][#C] | N14CC2CCC3(N=C(C)N(C)C3=O)C2C1.CCS4(=O)=O |
O=C(CSc1ncnc2nc[nH]c12)NCc1ccc2c(c1)OCO2 | 253678 | [O][=C][Branch1][S][C][S][C][=N][C][=N][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c17ncnc2nc[nH]c12.c16ccc2c(c1)OCO2.O=C3C5.S57.N34.C46 |
Cc1ccc(CC(C)NC(=O)Cc2ccc[nH]2)c(C)c1 | 1733053 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | Cc1ccc6c(C)c1.c15ccc[nH]1.C6C4C.C3(=O)C5.N34 |
CN(Cc1ccccc1N1CCCCC1)c1ccc(C#N)cn1 | 277697 | [C][N][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2] | c13ccc(C#N)cn1.c15ccccc14.N14CCCCC1.CN23.C25 |
Cc1cccc(NC(=O)COc2ccc(Br)c(C)c2)n1 | 19018 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][C][=C][Ring1][Branch2][=N][Ring2][Ring1][Ring1] | c15ccc(Br)c(C)c1.Cc1cccc6n1.C3(=O)C4.N36.O45 |
CCN(Cc1ccccc1)C(=O)CCS(=O)(=O)N1CCNCC1 | 309249 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1] | C2(=O)CCS5(=O)=O.c16ccccc1.N15CCNCC1.N234.CC3.C46 |
CCn1cc(NC(=O)NCC(C)N2CCc3ccccc32)cn1 | 1642110 | [C][C][N][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=N][Ring2][Ring1][Branch1] | N17CCc2ccccc21.n19cc8cn1.C6C7C.C45=O.CC9.N48.N56 |
CC(NC(=O)c1ccoc1)C(=O)N(Cc1ccccn1)C(C)C | 809676 | [C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][C][C] | c18ccccn1.CC4C3=O.c17ccoc1.C27=O.N356.C6(C)C.N24.C58 |
O=C(NCCC(O)c1ccccc1)c1ccc(F)cc1 | 1897180 | [O][=C][Branch1][S][N][C][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccc(F)cc1.c15ccccc1.C3CC5O.O=C24.N23 |
Cc1ccc(C)c(NC(=O)Cn2cnc3onc(C)c3c2=O)c1 | 339512 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=N][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][=Branch1] | n16cnc2onc(C)c2c1=O.Cc1ccc(C)c5c1.C4(=O)C6.N45 |
CCn1cc(NC(=O)C(C)NC(=O)OC(C)(C)C)ccc1=O | 908102 | [C][C][N][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Ring2][Ring1][Ring1][=O] | n18cc7ccc1=O.C3(=O)C6C.C5(C)(C)C.C24=O.CC8.N37.N46.O25 |
O=C(CCNc1nc2ccccc2s1)N1CCOCC1 | 529622 | [O][=C][Branch1][P][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1] | c15nc2ccccc2s1.N13CCOCC1.O=C3CC4.N45 |
COc1ccc(CNC(=O)NC(C)(C)c2cccc(F)c2)cn1 | 1160379 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][Branch1] | c15ccc8cn1.c19cccc(F)c1.C79(C)C.C34=O.CO5.C68.N36.N47 |
Cc1ccc2[nH]nc(C(=O)Nc3nnc(C(C)C)s3)c2c1 | 1555464 | [C][C][=C][C][=C][NH1][N][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][Ring1][Branch2][C][Ring1][S][=C][Ring2][Ring1][Ring2] | Cc1ccc2[nH]nc6c2c1.c15nnc7s1.C46=O.C7(C)C.N45 |
CC(OC(=O)C1CC(=O)N(c2cc(F)cc(F)c2)C1)c1ccccn1 | 1052614 | [C][C][Branch2][Ring1][S][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][=C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c17cc(F)cc(F)c1.C15CC(=O)N7C1.c16ccccn1.CC46.C35=O.O34 |
Cc1ccc(C(=O)OCC(=O)N(C)c2ccccc2)s1 | 1768203 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring1] | Cc1ccc7s1.c16ccccc1.C5C4=O.C37=O.N46C.O35 |
CC(C)CC(C)(CNC(=O)c1cnccn1)NC(=O)c1cnccn1 | 1090106 | [C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1] | CC(C)CC4(C)C5.c16cnccn1.c17cnccn1.C26=O.C37=O.N25.N34 |
C=CCCCN(C)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1 | 1129466 | [C][=C][C][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | S3(=O)(=O)c1ccc(S(N)(=O)=O)cc1.C=CCCC2.N23C |
COc1ccc(NC(=O)CC(C)(C)C)cc1N1CCCC1=O | 115475 | [C][O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=C][N][C][C][C][C][Ring1][Branch1][=O] | c13ccc4cc15.C2(=O)CC(C)(C)C.N15CCCC1=O.CO3.N24 |
COc1cccc2[nH]cc(CCNC(=O)N3CCCC3CO)c12 | 1749775 | [C][O][C][=C][C][=C][C][NH1][C][=C][Branch1][P][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O][C][Ring2][Ring1][Branch1][=Ring1][P] | c16cccc2[nH]cc9c12.N15CCCC18.C9C7.C45=O.CO6.N47.C8O |
CC(C)(O)CCc1cccc(C(=O)NCC(O)c2ccc(F)cc2)c1 | 1033899 | [C][C][Branch1][C][C][Branch1][C][O][C][C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1] | c16cccc5c1.c17ccc(F)cc1.CC(C)(O)CC6.C4C7O.C35=O.N34 |
CC(C)(CNC(=O)Nc1ccc(F)cc1C#N)c1ccncc1 | 1422879 | [C][C][Branch1][C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][#N][C][=C][C][=N][C][=C][Ring1][=Branch1] | c15ccc(F)cc1C#N.c16ccncc1.CC6(C)C4.C23=O.N24.N35 |
COCc1ccc(C(=O)NCc2ccc(OC)cc2OC)o1 | 1551765 | [C][O][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][O][Ring2][Ring1][Ring1] | c1%10ccc5cc16.c19ccc8o1.C38=O.CO4.C49.N37.C7%10.O5C.O6C |
CCC(=O)N1CCC2(CC1)NC(=O)c1ccccc1N2 | 455363 | [C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N] | N13CCC2(CC1)NC(=O)c1ccccc1N2.CCC3=O |
CCn1cc(-c2ccc(Cl)cc2)cc1C(=O)NCc1ccccn1 | 876579 | [C][C][N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | n16cc8cc15.c18ccc(Cl)cc1.c17ccccn1.C35=O.CC6.N34.C47 |
CCCN(Cc1ccc(C#N)cc1)C(=O)C(C)NC(N)=O | 766716 | [C][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][C][N][=O] | c17ccc(C#N)cc1.C2(=O)C6C.CCC4.N245.C3(N)=O.C57.N36 |
O=C(Nc1nc2ccccc2[nH]1)c1cc(-c2ccccc2)no1 | 442913 | [O][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | c14nc2ccccc2[nH]1.c15cc6no1.c16ccccc1.O=C35.N34 |
CC(c1ccccc1)N(C)C(=O)CSc1nc2ncccn2n1 | 202570 | [C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c17nc2ncccn2n1.c16ccccc1.C3(=O)C5.CC46.N34C.S57 |
CNC(=O)COc1ccc(OC(=O)C2CC=CC2)cc1 | 1174263 | [C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=N][O][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][C][=C][Ring1][=C] | c16ccc7cc1.C18CC=CC1.C4(=O)C5.C38=O.CN4.O56.O37 |
COc1ccc(NC(=O)c2ccoc2C)cc1NC(C)=O | 245378 | [C][O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][=C][Ring1][#C][N][C][Branch1][C][C][=O] | c15ccc6cc17.c18ccoc1C.C38=O.C4(C)=O.CO5.N36.N47 |
CCc1nnc(NC(=O)NCCCc2ccc(OC)cc2)s1 | 772489 | [C][C][C][=N][N][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][S][Ring2][Ring1][Ring2] | c19ccc5cc1.c18nnc7s1.C6CC9.C34=O.CC8.N37.N46.O5C |
O=S(=O)(c1cccnc1)N1CCN(Cc2ccccc2F)CC1 | 408180 | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=C] | O=S4(=O)c1cccnc1.N14CCN3CC1.c15ccccc1F.C35 |
O=C(NCC1CC2C=CC1C2)c1noc2c1CCCCC2 | 1469752 | [O][=C][Branch1][=C][N][C][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1][C][=N][O][C][=C][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1] | c15noc2c1CCCCC2.C16CC2C=CC1C2.O=C35.N34.C46 |
CC1CCCCC1NC(=O)N1CCOCC1C1CC1 | 1736086 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | CC1CCCCC14.N13CCOCC15.C23=O.C15CC1.N24 |
CC(C)c1csc(CNC(=O)c2cccc(F)c2N)n1 | 1251893 | [C][C][Branch1][C][C][C][=C][S][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=N][Ring1][P] | c15cccc(F)c1N.c16csc7n1.CC6C.C35=O.C47.N34 |
O=C(Cn1nc2ccccn2c1=O)Nc1ccc(F)c(F)c1F | 442485 | [O][=C][Branch1][S][C][N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F] | n15nc2ccccn2c1=O.c14ccc(F)c(F)c1F.O=C3C5.N34 |
Cc1nc(N2CCCC2)ncc1C(=O)NC(C)c1ccc(F)cc1 | 1037476 | [C][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1nc5ncc16.c17ccc(F)cc1.N15CCCC1.C36=O.C47C.N34 |
COc1ccc(CN(C)c2ncccc2C#N)cc1OC | 241421 | [C][O][C][=C][C][=C][Branch1][S][C][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring1][P][O][C] | c13ccc7cc14.c16ncccc1C#N.N56C.CO3.C57.O4C |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.