SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=S(=O)(NCCO)c1ccc2c(c1)OCCCO2 | 465990 | [O][=S][=Branch1][C][=O][Branch1][Branch1][N][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] | O=S4(=O)c1ccc2c(c1)OCCCO2.C3CO.N34 |
O=C(NCc1nc2ccc(F)cc2[nH]1)c1cnc(C2CCCO2)s1 | 1358861 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2] | c16nc2ccc(F)cc2[nH]1.c15cnc7s1.C17CCCO1.O=C35.N34.C46 |
Cc1cc(C(=O)NCc2ccc(F)cc2)c2c(=O)[nH]n(C)c2n1 | 420016 | [C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=Branch1][C][=O][NH1][N][Branch1][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][=Branch1] | Cc1cc5c2c(=O)[nH]n(C)c2n1.c16ccc(F)cc1.C35=O.N34.C46 |
CC(OC(=O)Cc1ccsc1)C(=O)Nc1ccccc1C#N | 1769010 | [C][C][Branch1][=C][O][C][=Branch1][C][=O][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] | c15ccccc1C#N.CC4C3=O.c16ccsc1.C2(=O)C6.O24.N35 |
CN1CCCN(S(=O)(=O)c2ccc(F)cc2)c2cc(F)ccc21 | 1154962 | [C][N][C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][=Branch1] | CN1CCCN3c2cc(F)ccc21.S3(=O)(=O)c1ccc(F)cc1 |
CN(C(=O)c1cc(Br)ccc1F)C1(C#N)CCC1 | 913893 | [C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F][C][Branch1][Ring1][C][#N][C][C][C][Ring1][=Branch1] | c14cc(Br)ccc1F.C13(C#N)CCC1.CN23.C24=O |
Nc1cccc(OCCC(=O)Nc2ccc(F)c(Cl)c2)c1 | 1818995 | [N][C][=C][C][=C][C][Branch2][Ring1][#Branch1][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring2] | c16ccc(F)c(Cl)c1.Nc1cccc5c1.C4CC3=O.O45.N36 |
Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)Cn1cnnn1 | 864814 | [C][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][C][=C][Ring1][=N][N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1] | Cc1cc6ccc15.n17cnnn1.C4C(C)C.C3(=O)C7.C26=O.N24.N35 |
O=C(CCc1ccco1)N1CC(CO)C(CN2CCOCC2)C1 | 1407035 | [O][=C][Branch1][#Branch2][C][C][C][=C][C][=C][O][Ring1][Branch1][N][C][C][Branch1][Ring1][C][O][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=C] | N13CC6C7C1.N14CCOCC1.O=C3CC5.c15ccco1.C6O.C47 |
CCCCNS(=O)(=O)c1cccc2c1CCNC2 | 471510 | [C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][Ring1][=Branch1] | S4(=O)(=O)c1cccc2c1CCNC2.CCCC3.N34 |
CC1CCN(CCC#N)c2cc(Cl)ccc2S1 | 1286667 | [C][C][C][C][N][Branch1][Branch1][C][C][C][#N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][S][Ring1][S] | CC1CCN3c2cc(Cl)ccc2S1.C3CC#N |
CCS(=O)(=O)N1CCCC(CNC(=O)c2ccccc2Cl)C1 | 235404 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][P] | N15CCCC7C1.c16ccccc1Cl.CCS5(=O)=O.C36=O.C47.N34 |
CS(=O)(=O)N(CC(=O)Nc1cccc(F)c1)c1cccc(F)c1 | 38331 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c16cccc(F)c1.c15cccc(F)c1.CS4(=O)=O.C3C2=O.N345.N26 |
COc1ccc(OC)c(CNC(=O)c2cccc3ccoc23)c1 | 1169178 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][C][=C][O][C][Ring1][=Branch2][=Ring1][Branch1][=C][Ring2][Ring1][Branch1] | c18cccc2ccoc12.c15ccc6c9c1.C48=O.CO5.O6C.C79.N47 |
COc1ccc(C(=O)NCCCc2nc(C)cs2)cc1 | 558500 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c14ccc6cc1.c17nc(C)cs1.C5CC7.C36=O.CO4.N35 |
COC(=O)C1(N(C)C(=O)c2ccc(OC(F)F)cc2)CCCCC1 | 1324633 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][C][C][C][Ring2][Ring1][Ring2] | C167CCCCC1.c18ccc5cc1.O5C(F)F.C37=O.N46C.C48=O.CO3 |
Cc1ccc(N(C)C(=O)C(C(C)C)N2CCCC2=O)cc1 | 1003240 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring2][Ring1][Ring2] | Cc1ccc4cc1.C3(=O)C5C(C)C.N15CCCC1=O.N34C |
CN(Cc1cnn(C)c1)C(=O)CCc1cnn(-c2ccccc2)c1 | 378491 | [C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O] | c15cnn(C)c1.c16cnn7c1.c17ccccc1.C3(=O)CC6.CN34.C45 |
COc1ccc(OC)c(-c2nc3cc(C)ccn3c2CO)c1 | 421954 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Ring1][C][N][=C][C][=C][Branch1][C][C][C][=C][N][Ring1][#Branch1][C][=Ring1][#Branch2][C][O][=C][Ring2][Ring1][Ring2] | c17nc2cc(C)ccn2c16.c14ccc5c7c1.CO4.O5C.C6O |
O=C(CC1OCCc2ccccc21)Nc1ccc(-c2nnco2)cc1 | 1018418 | [O][=C][Branch1][S][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][=C][C][=C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][C][=C][Ring1][O] | O=C3CC1OCCc2ccccc21.c14ccc5cc1.c15nnco1.N34 |
CCC(C)C(=O)Nc1cccc(CNC(=O)C(C)C)c1 | 672456 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][N][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][Ring1][=N] | c15cccc6c1.CCC(C)C2=O.C3(=O)C(C)C.N25.C46.N34 |
Cc1[nH]ccc1C(=O)N1CCCC2(CCC(=O)N(CCC(C)C)C2)C1 | 1152246 | [C][C][NH1][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][Ring1][N][C][Ring1][P] | N13CCCC2(CCC(=O)N5C2)C1.Cc1[nH]ccc14.C5CC(C)C.C34=O |
COc1ccccc1CCC(=O)N1CCCC1c1c(C)nn(C)c1C | 1078715 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C] | c15c(C)nn(C)c1C.c13ccccc14.N12CCCC15.C4CC2=O.CO3 |
O=C(COc1ccc2ccccc2c1)NCC1(CO)CC1 | 693435 | [O][=C][Branch1][P][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch1] | c15ccc2ccccc2c1.O=C3C4.C178CC1.O45.N36.C67.C8O |
CCS(=O)(=O)N1CCC(Oc2nc3c(F)cccc3s2)CC1 | 691083 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][O][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C][Ring1][P] | c14nc2c(F)cccc2s1.N16CCC5CC1.CCS6(=O)=O.O45 |
CC(=O)c1csc(NC(=O)C(C)(C)c2ccccc2)n1 | 651830 | [C][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][P] | c15csc4n1.C3(=O)C6(C)C.c16ccccc1.CC5=O.N34 |
Cc1ccn(Cc2ccc(C#CCO)s2)c(=O)c1 | 835005 | [C][C][C][=C][N][Branch1][#C][C][C][=C][C][=C][Branch1][Branch1][C][#C][C][O][S][Ring1][=Branch2][C][=Branch1][C][=O][C][=Ring1][P] | c14ccc(C#CCO)s1.Cc1ccn3c(=O)c1.C34 |
COc1ccc(OCC(=O)NC2CCC(C)CC2)cc1 | 298878 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c15ccc6cc1.C17CCC(C)CC1.C4C3=O.CO5.O46.N37 |
CCC(=O)Nc1ccc(NC(=O)COc2ccccc2)c(C)c1 | 340588 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][C] | c17ccc8c(C)c1.c16ccccc1.CCC3=O.C4(=O)C5.N37.N48.O56 |
Cc1ccc(N2CC(C(=O)Nc3ccccc3)CC2=O)cc1 | 1762775 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][=O][C][=C][Ring2][Ring1][Branch1] | Cc1ccc7cc1.N17CC6CC1=O.c15ccccc1.C46=O.N45 |
Cc1ccc(CC(=O)NCc2ccc(CN3CCCC3=O)cc2)cn1 | 1223528 | [C][C][=C][C][=C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][=N][C][=N][Ring2][Ring1][Branch2] | Cc1ccc7cn1.c18ccc9cc1.N16CCCC1=O.C7C4=O.N45.C58.C69 |
CN(C)C(=O)N1CCC(C(=O)N(C)Cc2cccc(C#N)c2)CC1 | 613650 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][C][Ring2][Ring1][Ring1] | c18cccc(C#N)c1.N14CCC7CC1.CN3C.C34=O.C57=O.N56C.C68 |
O=c1cc(CNc2ccccc2)nc2ccc(Cl)cn12 | 384315 | [O][=C][C][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][C][=C][C][Branch1][C][Cl][=C][N][Ring2][Ring1][Ring1][Ring1][#Branch1] | O=c1cc5nc2ccc(Cl)cn12.c14ccccc1.C35.N34 |
CN(Cc1nnc(-c2ccccc2)o1)C(=O)N1CCOCC1 | 1809484 | [C][N][Branch2][Ring1][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c16nnc7o1.c17ccccc1.N14CCOCC1.CN35.C34=O.C56 |
COC(=O)C(NC(=O)c1ccc(-n2ccnn2)cc1)c1ccccc1 | 1351313 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccc8cc1.c17ccccc1.C3(=O)C57.n18ccnn1.C46=O.CO3.N45 |
CCc1onc(C)c1NC(=O)c1sc(-c2cccs2)nc1C | 1731848 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=Ring1][#Branch2][C] | c16onc(C)c14.c15sc7nc1C.c17cccs1.C35=O.CC6.N34 |
CCOc1cccc(CSc2nc(C)c(C)o2)n1 | 1756152 | [C][C][O][C][=C][C][=C][C][Branch1][S][C][S][C][=N][C][Branch1][C][C][=C][Branch1][C][C][O][Ring1][#Branch1][=N][Ring1][#C] | c14cccc6n1.c17nc(C)c(C)o1.CC3.O34.C56.S57 |
CCn1c(C2CCCN2CCn2cncn2)nc2ccccc21 | 1269776 | [C][C][N][C][Branch1][P][C][C][C][C][N][Ring1][Branch1][C][C][N][C][=N][C][=N][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | n14c6nc2ccccc21.C16CCCN13.n15cncn1.C3C5.CC4 |
CCOC(=O)c1cnn(-c2nc3ccc(F)cc3s2)c1N | 838220 | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][=Ring1][#C][N] | c17nc2ccc(F)cc2s1.c16cnn7c1N.C46=O.CC5.O45 |
CC(O)CNC(=O)CCC(=O)c1ccc(Cl)cc1 | 1082686 | [C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | C2(=O)CCC4=O.c14ccc(Cl)cc1.CC(O)C3.N23 |
CNS(=O)(=O)Cc1cccc(CNc2cncc(C)n2)c1 | 1550069 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][=C][C][N][C][=C][N][=C][C][Branch1][C][C][=N][Ring1][#Branch1][=C][Ring1][#C] | c16cccc7c1.c15cncc(C)n1.S4(=O)(=O)C6.CN4.C37.N35 |
CNC(=O)CCc1ccc(OCc2ccc(C)cc2)c(N)c1 | 794043 | [C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][N][=C][Ring1][S] | c16ccc5c(N)c1.c17ccc(C)cc1.C3(=O)CC6.CN3.O45.C47 |
CN(Cc1ccccc1N1CCCC1)C(=O)Cc1ccccc1F | 731137 | [C][N][Branch1][P][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c15ccccc14.c16ccccc1F.N14CCCC1.C2(=O)C6.CN23.C35 |
O=C(Nc1cccc(F)c1)C1CC(=O)N(CCc2ccccc2)C1 | 1790800 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C] | c14cccc(F)c1.C15CC(=O)N6C1.c17ccccc1.O=C35.C6C7.N34 |
CC(=O)N1CCc2cc(S(=O)(=O)Oc3c(C)cccc3C)ccc21 | 1045310 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | N14CCc2cc(S(=O)(=O)O5)ccc21.c15c(C)cccc1C.CC4=O |
CCC(NS(=O)(=O)c1cc(OC)ccc1OC)c1cccs1 | 756920 | [C][C][C][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][C][=C][C][=C][S][Ring1][Branch1] | S5(=O)(=O)c1cc2ccc13.c16cccs1.CCC46.N45.O2C.O3C |
Cn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1cnccn1 | 106654 | [C][N][C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][N][=C][Ring1][P][C][=C][N][=C][C][=N][Ring1][=Branch1] | Cn1c6nnc17.c15ccc(F)cc1.c17cnccn1.C4C3=O.S46.N35 |
Cc1cc(C(=O)NC2CCc3cc(F)ccc32)on1 | 663797 | [C][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][O][N][=Ring2][Ring1][C] | N4C1CCc2cc(F)ccc21.Cc1cc5on1.C45=O |
O=C(Nc1ccccc1F)c1ccnn1-c1ccccc1 | 1099746 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13ccccc1F.c14ccnn15.c15ccccc1.O=C24.N23 |
CN1C(=O)Cc2cc(-c3csc(CCN4CCOC4=O)n3)ccc21 | 752366 | [C][N][C][=Branch1][C][=O][C][C][=C][C][Branch2][Ring1][Ring2][C][=C][S][C][Branch1][O][C][C][N][C][C][O][C][Ring1][Branch1][=O][=N][Ring1][=N][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1] | CN1C(=O)Cc2cc7ccc21.c17csc6n1.N15CCOC1=O.C6C5 |
O=C(C1Cc2cc(Cl)ccc2O1)N1CCN(c2ncccn2)CC1 | 265494 | [O][=C][Branch1][P][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | C15Cc2cc(Cl)ccc2O1.N13CCN4CC1.c14ncccn1.O=C35 |
COc1ccccc1C(C#N)NC(=O)Cc1ccc(Cl)cc1 | 1838789 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c13ccccc15.c16ccc(Cl)cc1.C45C#N.C2(=O)C6.CO3.N24 |
Cc1nn(C)c(C)c1-c1ccnc(NCCOCCO)n1 | 641280 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][=N][C][Branch1][Branch2][N][C][C][O][C][C][O][=N][Ring1][=N] | Cc1nn(C)c(C)c16.c16ccnc5n1.C4C2.C3CO.N45.O23 |
COc1ccc(S(=O)(=O)C(C)C(=O)NC2CCCCC2)cc1 | 635274 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c14ccc(S(=O)(=O)C(C)C3=O)cc1.C15CCCCC1.CO4.N35 |
CCCn1cc(C(=O)Cc2cc(C)cc(C)c2)cn1 | 741772 | [C][C][C][N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=N][Ring1][S] | c15cc(C)cc(C)c1.n14cc3cn1.C3(=O)C5.CCC4 |
COc1ccc(Cl)cc1C(=O)Nc1ccc(N)cn1 | 484421 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][N][C][=N][Ring1][#Branch1] | c13ccc(Cl)cc15.c14ccc(N)cn1.C25=O.CO3.N24 |
N#CC1(C(=O)Nc2ccc(C(N)=O)cc2)CCCCC1 | 1826046 | [N][#C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][C][C][C][C][Ring2][Ring1][C] | N#CC15CCCCC1.c14ccc6cc1.C35=O.C6(N)=O.N34 |
CC1CN(c2ccc(NC(=O)c3cc(C4CC4)[nH]n3)cn2)CC(C)O1 | 796257 | [C][C][C][N][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2][C][=N][Ring1][P][C][C][Branch1][C][C][O][Ring2][Ring1][Branch2] | CC1CN6CC(C)O1.c16ccc7cn1.c18cc9[nH]n1.C58=O.C19CC1.N57 |
Cc1nc2n(n1)CCCC2NC(=O)NCc1cc2c(s1)CCC2 | 1458937 | [C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1] | Cc1nc2n(n1)CCCC2N3.c16cc2c(s1)CCC2.C34=O.N45.C56 |
Cc1nc(C(O)Cc2ccccc2)sc1CCO | 1264250 | [C][C][N][=C][Branch1][=C][C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][=C][C][C][O] | Cc1nc3sc14.c15ccccc1.C3(O)C5.C4CO |
CC(C)N(C(=O)c1cccc(N2CCCC2=O)c1)c1ccccc1 | 1231763 | [C][C][Branch1][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cccc7c1.N17CCCC1=O.c15ccccc1.CC4C.N345.C36=O |
COc1cccc(OCc2ncc(C#N)c(N)n2)c1 | 797940 | [C][O][C][=C][C][=C][C][Branch2][Ring1][C][O][C][C][=N][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][N][=N][Ring1][=Branch2][=C][Ring1][P] | c16ncc(C#N)c(N)n1.c14cccc5c1.CO4.O35.C36 |
Cc1ocnc1CNC(=O)NCCN1CCOCC1 | 1436192 | [C][C][O][C][=N][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1] | Cc1ocnc17.N16CCOCC1.C23=O.C5C6.C47.N24.N35 |
COCc1cc(C)nc2oc(C(=O)c3ccccc3)c(N)c12 | 1760854 | [C][O][C][C][=C][C][Branch1][C][C][=N][C][O][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][N][C][Ring2][Ring1][Ring1][=Ring1][=C] | c17cc(C)nc2oc5c(N)c12.c16ccccc1.C56=O.CO4.C47 |
Cc1nc(C(C)Nc2cc(C(N)=O)ccc2Cl)cs1 | 484848 | [C][C][=N][C][Branch2][Ring1][=Branch1][C][Branch1][C][C][N][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][=C][Ring1][=Branch2][Cl][=C][S][Ring2][Ring1][C] | c14cc5ccc1Cl.Cc1nc6cs1.C36C.C5(N)=O.N34 |
CCn1ncc(-c2cc(C)cc(C)c2OC)c(CO)c1=O | 1143288 | [C][C][N][N][=C][C][Branch1][P][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][O][C][=C][Branch1][Ring1][C][O][C][Ring2][Ring1][C][=O] | n14ncc6c5c1=O.c16cc(C)cc(C)c13.CC4.O3C.C5O |
Cc1ccc2ncc(C(=O)N(C)c3ccccc3N(C)C)n2c1 | 1398247 | [C][C][C][=C][C][=N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][N][Ring2][Ring1][C][C][=Ring2][Ring1][=Branch1] | Cc1ccc2ncc7n2c1.c15ccccc16.C47=O.N45C.N6(C)C |
Cc1cc(NC(=O)CSc2nc(C3CC3)nc3ccccc23)no1 | 200141 | [C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1][=N][O][Ring2][Ring1][#Branch1] | c17nc8nc2ccccc12.Cc1cc6no1.C4(=O)C5.C18CC1.N46.S57 |
CCN(C)C(=O)c1ccc(S(=O)(=O)N2CC(C)CC(C)C2)cc1 | 990447 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring1][P] | c16ccc(S5(=O)=O)cc1.N15CC(C)CC(C)C1.N34C.C36=O.CC4 |
CC1CN(CCS(=O)(=O)c2ccccc2)CCO1 | 745927 | [C][C][C][N][Branch2][Ring1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][P] | C3CS(=O)(=O)c1ccccc1.CC1CN3CCO1 |
CCC(C)(C)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C | 279640 | [C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][N][Ring1][=C][C] | c16cc(S5(=O)=O)cn1C.N15CCOCC1.CCC4(C)C.C36=O.N34 |
COC(=O)C(C#N)C(C#N)(C(=O)OC)C1CCCCC1=O | 1282105 | [C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][Branch1][Ring1][C][#N][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][Ring1][=Branch1][=O] | C2(=O)C(C#N)C4(C#N)C3=O.C14CCCCC1=O.CO2.O3C |
Cc1cc(-c2nnn(CC(=O)Nc3cccnc3)n2)ccc1F | 1204737 | [C][C][=C][C][Branch2][Ring1][Branch2][C][N][=N][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=Ring1][#C][=C][C][=C][Ring2][Ring1][Branch1][F] | Cc1cc7ccc1F.c17nnn6n1.c15cccnc1.C6C4=O.N45 |
Cn1nnnc1-c1cccc(C(=O)N2CCCC2)c1 | 542656 | [C][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=N] | c15cccc4c1.Cn1nnnc15.N13CCCC1.C34=O |
COc1ccc(CC(=O)NC2CCN(S(C)(=O)=O)CC2)cc1F | 530072 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][F] | c14ccc7cc1F.C16CCN5CC1.C7C3=O.S5(C)(=O)=O.CO4.N36 |
C=CCNC(=O)CNc1cc(C#N)ccc1C(F)(F)F | 1545048 | [C][=C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][F] | c15cc(C#N)ccc16.C2(=O)C4.C6(F)(F)F.C=CC3.N23.N45 |
CC(C(N)=O)N1C(=O)c2ccccc2S1(=O)=O | 863256 | [C][C][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O] | N13C(=O)c2ccccc2S1(=O)=O.CC3C(N)=O |
Cc1cc(C(C)NC(=O)NC(C)C(=O)NCc2ccco2)c(C)o1 | 941425 | [C][C][=C][C][Branch2][Ring1][N][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Branch1][C][C][O][Ring2][Ring1][#Branch1] | Cc1cc%10c(C)o1.C7(C)C5=O.c19ccco1.C6%10C.C34=O.N36.N47.N58.C89 |
CN(C)c1ncccc1C(=O)Nc1ccccc1Cl | 418798 | [C][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c13ncccc15.c14ccccc1Cl.CN3C.C25=O.N24 |
CCOC(=O)c1cn(CC(O)c2cccs2)nn1 | 1470967 | [C][C][O][C][=Branch1][C][=O][C][=C][N][Branch1][=N][C][C][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1][N][=N][Ring1][=N] | c15cn6nn1.c17cccs1.C6C7O.C35=O.CC4.O34 |
Cc1ccc(CNC(=O)C2(C)CCN(S(C)(=O)=O)CC2)cc1 | 464720 | [C][C][=C][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][O][C][=C][Ring2][Ring1][Branch1] | C16(C)CCN5CC1.Cc1ccc7cc1.S5(C)(=O)=O.C36=O.C47.N34 |
O=C(c1ccoc1)N1CCC2(CC1)COC(COc1cccnc1)C2 | 1500212 | [O][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][O][C][Branch1][O][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][#C] | N13CCC2(CC1)COC7C2.c15cccnc1.c16ccoc1.O=C36.C47.O45 |
CN(C)c1cccc(C(=O)NCCc2ccccc2)c1 | 3044 | [C][N][Branch1][C][C][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P] | c15cccc6c1.c17ccccc1.CN5C.C36=O.C4C7.N34 |
O=C(CCC(=O)c1ccc(F)c(F)c1)Nc1ccc(F)cn1 | 1296189 | [O][=C][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1] | c14ccc(F)c(F)c1.O=C2CCC4=O.c13ccc(F)cn1.N23 |
CC(C)N(CCC#N)C(=O)c1ccc(F)c(F)c1F | 1745732 | [C][C][Branch1][C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F] | c15ccc(F)c(F)c1F.C4CC#N.CC3C.N234.C25=O |
O=C(CCn1cncn1)N1CCCCC1c1ccc(F)cc1 | 1157835 | [O][=C][Branch1][#Branch2][C][C][N][C][=N][C][=N][Ring1][Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | N12CCCCC14.c14ccc(F)cc1.O=C2CC3.n13cncn1 |
O=C(COc1ccc2c(c1)CCC2)c1ccc2c(c1)OCCO2 | 227932 | [O][=C][Branch2][Ring1][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c15ccc2c(c1)OCCO2.c14ccc2c(c1)CCC2.O=C5C3.O34 |
N#Cc1cc2c(nc1SCc1ccccc1)CCCC2=O | 54366 | [N][#C][C][=C][C][=C][Branch1][#C][N][=C][Ring1][=Branch1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][S][=O] | N#Cc1cc2c(nc15)CCCC2=O.c14ccccc1.S35.C34 |
Cc1cc(Cl)c2oc(C(=O)N(C)Cc3ccon3)c(C)c2c1 | 1608869 | [C][C][=C][C][Branch1][C][Cl][=C][O][C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][O][N][=Ring1][Branch1][=C][Branch1][C][C][C][Ring1][S][=C][Ring2][Ring1][Branch1] | Cc1cc(Cl)c2oc6c(C)c2c1.c17ccon1.C46=O.N45C.C57 |
NC(=O)CNC(=O)c1coc(NC(=O)c2cnccn2)n1 | 1080988 | [N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][O][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][Ring1][=C] | c17coc6n1.c18cnccn1.NC(=O)C5.C37=O.C48=O.N35.N46 |
Cc1ccc(C(=O)N2CC=C(c3ccccc3)CC2)cn1 | 441343 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=N][Ring2][Ring1][Ring2] | N14CC=C(c2ccccc2)CC1.Cc1ccc5cn1.C45=O |
NC(=O)c1ccsc1NC(=O)CC1CCCCC1 | 510541 | [N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1] | c14ccsc13.C15CCCCC1.C2(=O)C5.NC4=O.N23 |
Cc1ncc(CNC(=O)CN(C)S(=O)(=O)c2ccccc2)s1 | 1571737 | [C][C][=N][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Branch1] | S6(=O)(=O)c1ccccc1.Cc1ncc7s1.C3(=O)C5.N56C.C47.N34 |
CC(=O)Nc1ccc(-c2cc3ccccn3c2)cc1 | 14340 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][C][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][=C][Ring1][#C] | c16cc2ccccn2c1.c15ccc6cc1.CC4=O.N45 |
CC(=O)N1c2ccccc2CC1C(=O)NCCC(C)C | 281130 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C] | N13c2ccccc2CC16.C5CC(C)C.CC3=O.C46=O.N45 |
CN1CCCN(C(=O)C2CCCN2C(=O)C2CC2)c2cc(F)ccc21 | 1325576 | [C][N][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Branch2] | CN1CCCN3c2cc(F)ccc21.C15CCCN14.C35=O.C46=O.C16CC1 |
CC(C)c1nc2oc3c(=O)n(C)cnc3c2c2c1CCC2 | 227023 | [C][C][Branch1][C][C][C][=N][C][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][C][=Ring1][Branch2][C][=Ring1][O][C][=C][Ring1][#C][C][C][C][Ring1][Branch1] | c14nc2oc3c(=O)n(C)cnc3c2c2c1CCC2.CC4C |
Cc1ccc(-c2noc(C3CCN(C(=O)C4CC4)CC3)n2)cc1 | 1586883 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][=N][O][C][Branch2][Ring1][Ring2][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc8cc1.C17CCN5CC1.c18noc7n1.C56=O.C16CC1 |
COCCCn1ccc2nc3ccn(N)c(=O)c3cc2c1=O | 1819146 | [C][O][C][C][C][N][C][=C][C][=N][C][C][=C][N][Branch1][C][N][C][=Branch1][C][=O][C][=Ring1][Branch2][C][=C][Ring1][N][C][Ring1][S][=O] | n15ccc2nc3ccn(N)c(=O)c3cc2c1=O.C4CC5.CO4 |
CN(CCCC(=O)Nc1cccnc1)C(=O)OC(C)(C)C | 907434 | [C][N][Branch1][P][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | C6CCC3=O.c17cccnc1.C5(C)(C)C.CN46.C24=O.N37.O25 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.