SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCCc1cc2n[nH]c(=O)n2c(-c2cccnc2)n1 | 1652768 | [C][C][C][C][=C][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][S] | c13cc2n[nH]c(=O)n2c4n1.c14cccnc1.CCC3 |
COC(=O)CCC(=O)NCc1ccc(F)c(Cl)c1 | 1075414 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15ccc(F)c(Cl)c1.C2(=O)CCC3=O.CO2.N34.C45 |
CC(O)(CNC(=O)Nc1ccc(C(F)(F)F)cc1)c1ccco1 | 1080665 | [C][C][Branch1][C][O][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][C][=C][O][Ring1][Branch1] | c15ccc7cc1.CC6(O)C4.c16ccco1.C7(F)(F)F.C23=O.N24.N35 |
O=c1ccc(-c2ccccc2)nn1CCC1OCCO1 | 1817469 | [O][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][N][C][C][C][O][C][C][O][Ring1][Branch1] | O=c1ccc5nn13.c15ccccc1.C14OCCO1.C3C4 |
CCCNC(=O)Nc1cc(NC(=O)C2CC2)ccc1C | 653230 | [C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][N][C] | c17cc8ccc1C.CCC6.C34=O.C59=O.C19CC1.N36.N47.N58 |
Cc1cccc(CCC(=O)OCCN2CCOC2=O)c1 | 1065232 | [C][C][=C][C][=C][C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][O][C][C][N][C][C][O][C][Ring1][Branch1][=O][=C][Ring2][Ring1][Ring1] | Cc1cccc6c1.N15CCOC1=O.C6CC3=O.C4C5.O34 |
Cn1nc(C(=O)NCCc2c(Cl)cccc2Cl)ccc1=O | 737546 | [C][N][N][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][C][Ring2][Ring1][Ring1][=O] | Cn1nc5ccc1=O.c16c(Cl)cccc1Cl.C35=O.C4C6.N34 |
Cc1cc(C)n(CCCNC(=O)Nc2nc3ccccc3s2)n1 | 356051 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][=Ring2][Ring1][=Branch1] | c17nc2ccccc2s1.Cc1cc(C)n8n1.C8CC6.C45=O.N46.N57 |
COc1ccc(NC(=O)c2scnc2C2CC2)c(C)n1 | 1356518 | [C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][Branch1][C][C][=N][Ring2][Ring1][C] | c14ccc5c(C)n1.c16scnc17.C36=O.C17CC1.CO4.N35 |
CCOCCSc1c(C)cnc2c1c(=O)n(C)c(=O)n2C | 176674 | [C][C][O][C][C][S][C][=C][Branch1][C][C][C][=N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | c16c(C)cnc2c1c(=O)n(C)c(=O)n2C.C4C5.CC3.O34.S56 |
Cn1cccc1C1COCCN1C(=O)c1ccc[nH]1 | 1563650 | [C][N][C][=C][C][=C][Ring1][Branch1][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1] | C14COCCN12.Cn1cccc14.c13ccc[nH]1.C23=O |
CC(C)COCCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl | 1098288 | [C][C][Branch1][C][C][C][O][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][Cl] | c15cc(S(C)(=O)=O)ccc1Cl.C4CC2=O.CC(C)C3.O34.N25 |
COc1cccc(NC(=O)c2ccc(C(C)C)nc2N)c1 | 1141597 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Ring1][=Branch2][N][=C][Ring2][Ring1][Ring1] | c16ccc7nc1N.c14cccc5c1.C36=O.C7(C)C.CO4.N35 |
CC(NS(=O)(=O)c1cccc(F)c1F)C(N)=O | 1674179 | [C][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][Branch1][C][N][=O] | S3(=O)(=O)c1cccc(F)c1F.CC2C(N)=O.N23 |
CCC(C)NC(=O)NC(C)c1cccc(OC(F)F)c1 | 633370 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2] | c17cccc4c1.CCC5C.O4C(F)F.C23=O.C67C.N25.N36 |
CCOCC12CCCOC1CCN(C(=O)c1cc(C)nn1CC)C2 | 1489208 | [C][C][O][C][C][C][C][C][O][C][Ring1][=Branch1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][C][Ring2][Ring1][Ring2] | C128CCCOC1CCN3C2.c16cc(C)nn17.C36=O.CC4.O45.C58.C7C |
CC(=O)c1ccc(CC(C)C)c(S(N)(=O)=O)c1 | 1248863 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][=C] | c12ccc3c(S(N)(=O)=O)c1.C3C(C)C.CC2=O |
Cc1ccc(C2(CNC(=O)CCc3cnn(C)c3)CCOCC2)cc1 | 922857 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][O][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] | Cc1ccc8cc1.C168CCOCC1.c17cnn(C)c1.C4(=O)CC7.C56.N45 |
COc1cc(NCC2COc3ccccc3O2)nc(C)n1 | 1244524 | [C][O][C][=C][C][Branch1][P][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][=N][C][Branch1][C][C][=N][Ring2][Ring1][Ring1] | C17COc2ccccc2O1.c14cc6nc(C)n1.CO4.N56.C57 |
CC(Cn1cccn1)NC(=O)N1CCCc2cc(F)c(F)cc21 | 601527 | [C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Ring1][N] | N14CCCc2cc(F)c(F)cc21.n16cccn1.CC5C6.C34=O.N35 |
Cc1cc(N2CCC(C(=O)NC3CCCC3)CC2)n2ncnc2n1 | 461455 | [C][C][C][=C][Branch2][Ring1][#Branch1][N][C][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][=C][N][N][=C][N][=C][Ring1][Branch1][N][=Ring2][Ring1][#Branch1] | Cc1cc5n2ncnc2n1.N15CCC7CC1.C16CCCC1.C47=O.N46 |
Cc1c(NCc2cccs2)cccc1C(=O)N1CCOCC1 | 1584584 | [C][C][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | Cc1c5cccc16.N13CCOCC1.c17cccs1.C36=O.N45.C47 |
COc1ccc(C(=O)Nc2nc(C3CC3)cs2)c(OC)c1OC | 383767 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][S][Ring1][Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] | c15ccc9c6c17.c18nc%10cs1.C49=O.C1%10CC1.CO5.N48.O6C.O7C |
CNC(=O)c1ccc(C2NC3(CCCC3)C(=O)N2CC2CC2)cc1 | 1458689 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring2] | C18NC2(CCCC2)C(=O)N16.c15ccc8cc1.C45=O.C17CC1.CN4.C67 |
CCOC(=O)Cc1c(C)nc2cc(-c3ccc(OC)cc3)nn2c1C | 13997 | [C][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][N][Ring1][=N][C][=Ring2][Ring1][C][C] | c17c(C)nc2cc8nn2c1C.c18ccc6cc1.C4(=O)C7.CC5.O45.O6C |
O=C(CC1CCCCO1)NC1CCC(CO)CC1 | 1543708 | [O][=C][Branch1][#Branch2][C][C][C][C][C][C][O][Ring1][=Branch1][N][C][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2] | C13CCC5CC1.C14CCCCO1.O=C2C4.N23.C5O |
CCCc1nnc(NC(=O)c2ccnc(SC)c2)s1 | 1537694 | [C][C][C][C][=N][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Ring1][S][C][=C][Ring1][Branch2][S][Ring1][S] | c15ccnc7c1.c16nnc4s1.CCC6.C35=O.N34.S7C |
Cc1ccccc1-n1cnnc1SCC(=O)NC(C)C | 187866 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C] | Cc1ccccc15.n15cnnc16.C4C2=O.C3(C)C.S46.N23 |
CCNC(=O)c1c(-c2ccc(C)c(C)c2)cnnc1N | 1885299 | [C][C][N][C][=Branch1][C][=O][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][=N][N][=C][Ring1][=C][N] | c15c6cnnc1N.c16ccc(C)c(C)c1.C35=O.CC4.N34 |
CC1CCCN(C(=O)CSc2nnc(-c3ccco3)n2C)C1 | 26473 | [C][C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][#Branch2][C][C][Ring2][Ring1][Branch1] | CC1CCCN4C1.c16nnc7n1C.c17ccco1.C4(=O)C5.S56 |
O=C(NCCS(=O)(=O)N1CCNCC1)c1ccc2c(c1)OCO2 | 1618919 | [O][=C][Branch2][Ring1][Ring1][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.C4CS5(=O)=O.N15CCNCC1.O=C36.N34 |
CCn1cc(CN(C)C(=O)c2cccs2)c(C)n1 | 292495 | [C][C][N][C][=C][Branch1][P][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][C][C][=N][Ring1][S] | n16cc7c(C)n1.c15cccs1.N34C.C35=O.CC6.C47 |
Cc1cc(N2CCN(C(=O)c3ccco3)CC2)nc(N2CCCC2)n1 | 1680214 | [C][C][=C][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][Ring2][Ring1][Branch2] | Cc1cc5nc6n1.N15CCN4CC1.c17ccco1.N16CCCC1.C47=O |
CCOc1ncccc1CNS(=O)(=O)N1CCOCC1 | 1819728 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | N4S(=O)(=O)N1CCOCC1.c13ncccc15.CC2.O23.C45 |
O=C(CNc1c(F)cccc1F)NC(C1CC1)C1CC1 | 1727517 | [O][=C][Branch1][#C][C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] | c15c(F)cccc1F.O=C2C3.C467.C16CC1.C17CC1.N35.N24 |
Nc1ccc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)cn1 | 1471047 | [N][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=N][Ring2][Ring1][Branch1] | c15ccc(S4(=O)=O)cc1.Nc1ccc5cn1.N14CCCCC1 |
CC(CNC(=O)c1ccc(C#N)cc1)Oc1ccccc1 | 965994 | [C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccc(C#N)cc1.c14ccccc1.CC3C5.C26=O.N25.O34 |
CC1CCN(c2ccc(NC(=O)C(C)C)c(N)c2)CC1 | 1129816 | [C][C][C][C][N][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][N][=C][Ring1][=N][C][C][Ring2][Ring1][Ring1] | c14ccc5c(N)c1.CC1CCN4CC1.C3(=O)C(C)C.N35 |
Cc1cc(OCc2ccc3c(c2)OCO3)nc(N2CCOCC2)n1 | 1701823 | [C][C][=C][C][Branch2][Ring1][C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1] | c17ccc2c(c1)OCO2.Cc1cc5nc6n1.N16CCOCC1.O45.C47 |
Cc1c(C(=O)N(C)C2CCc3ccccc32)oc2ccc(F)cc12 | 1810931 | [C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring2][Ring1][#Branch1][Ring1][#Branch1] | Cc1c5oc2ccc(F)cc12.N4(C)C1CCc2ccccc21.C45=O |
CCOc1ccc(F)c(C(=O)Nc2cccn(C)c2=O)c1F | 1354186 | [C][C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O][=C][Ring2][Ring1][C][F] | c15ccc(F)c7c1F.c16cccn(C)c1=O.C37=O.CC4.O45.N36 |
CCOC(=O)Cn1c(=O)n(C)c(=O)c2c(CC(C)C)csc21 | 1785918 | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=C][S][C][=Ring1][=Branch2][Ring1][S] | n15c(=O)n(C)c(=O)c2c6csc21.C3(=O)C5.C6C(C)C.CC4.O34 |
CCN(C(=O)CS(=O)(=O)c1ccc(F)cc1)C1CC1 | 829306 | [C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1] | C2(=O)CS(=O)(=O)c1ccc(F)cc1.N234.C14CC1.CC3 |
CC(C)C(C)NC(=O)NC1CCN(c2ccc(C#N)cn2)CC1 | 906771 | [C][C][Branch1][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][C][Ring1][=C] | c16ccc(C#N)cn1.C17CCN6CC1.CC(C)C5C.C34=O.N35.N47 |
CCN(Cc1nccn1Cc1ccc(C)cc1)C(=O)c1ccco1 | 135516 | [C][C][N][Branch2][Ring1][Branch1][C][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | c18ccc(C)cc1.c17nccn16.c15ccco1.N234.C25=O.CC3.C47.C68 |
CCc1onc(C)c1NC(=O)N(C)C(C)C1Cc2ccccc2O1 | 1907460 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | C17Cc2ccccc2O1.c18onc(C)c16.C34=O.N45C.C57C.CC8.N36 |
CCn1cc(C#N)c(=O)n(Cc2cccc(C(=O)OC)c2)c1=O | 345852 | [C][C][N][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][=O] | n15cc(C#N)c(=O)n6c1=O.c17cccc4c1.C34=O.CC5.C67.O3C |
Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)NCc1ccc(C)n1C | 1625278 | [C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][N][Ring1][=Branch1][C] | Cc1nn7c(C)c15.c17ccc(F)cc1.c16ccc(C)n1C.C35=O.N34.C46 |
O=C(Nc1cccc2ncccc12)c1cn2cc(Cl)ccc2n1 | 226948 | [O][=C][Branch1][S][N][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][N][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2] | c14cccc2ncccc12.c15cn2cc(Cl)ccc2n1.O=C35.N34 |
O=C(c1cccc2c1OCC2)N1CCc2c(nc[nH]c2=O)C1 | 977704 | [O][=C][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][Branch1][N][C][C][C][=C][Branch1][Branch2][N][=C][NH1][C][Ring1][=Branch1][=O][C][Ring1][O] | N13CCc2c(nc[nH]c2=O)C1.c14cccc2c1OCC2.O=C34 |
COc1cc(Cl)ccc1C(=O)NCCCn1cccn1 | 687046 | [C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1] | c13cc(Cl)ccc15.n16cccn1.C4CC6.C25=O.CO3.N24 |
O=C(NCCn1nc2ccccn2c1=O)c1cccc2cccnc12 | 807983 | [O][=C][Branch2][Ring1][C][N][C][C][N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1] | n16nc2ccccn2c1=O.c15cccc2cccnc12.O=C35.C4C6.N34 |
CN(CC1(CO)CCC1)C(=O)Cn1cccnc1=O | 1934398 | [C][N][Branch1][N][C][C][Branch1][Ring1][C][O][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=C][C][=N][C][Ring1][=Branch1][=O] | n14cccnc1=O.C156CCC1.C2(=O)C4.CN23.C35.C6O |
N#CCn1cc(S(=O)(=O)N2CCCC2)ccc1=O | 157132 | [N][#C][C][N][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][Ring1][=C][=O] | n14cc(S3(=O)=O)ccc1=O.N13CCCC1.N#CC4 |
NC(=O)C(OC(=O)C1CCOCC1)c1ccc(F)cc1 | 344828 | [N][C][=Branch1][C][=O][C][Branch1][=C][O][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.C14CCOCC1.NC(=O)C35.C24=O.O23 |
Cc1cc(NC(=O)C2CCCC2)nc2nc(C(F)(F)F)nn12 | 211668 | [C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][=N][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring2][Ring1][Branch1][Ring1][=Branch2] | Cc1cc4nc2nc6nn12.C15CCCC1.C6(F)(F)F.C35=O.N34 |
CCOc1ccc(-c2nc3cnn(-c4ccccc4)c3[nH]2)cc1CO | 339096 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][NH1][Ring1][=C][C][=C][Ring2][Ring1][Ring2][C][O] | c19nc2cnn8c2[nH]1.c16ccc9cc17.c18ccccc1.CC5.O56.C7O |
CC(=O)Nc1nc2c(s1)CN(C(=O)c1cccnc1)CC2 | 1146516 | [C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][#C] | c15nc2c(s1)CN4CC2.c16cccnc1.CC3=O.C46=O.N35 |
CC(C)CCNC(=O)CSc1ccc(F)cc1 | 798903 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.CC(C)CC3.C2(=O)C4.N23.S45 |
CC(NC(=O)c1ccoc1)C(=O)Nc1cccc(N2CCCC2)c1 | 1667179 | [C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O] | c16cccc7c1.CC5C4=O.c18ccoc1.N17CCCC1.C38=O.N35.N46 |
COC(=O)c1nn(C)c(C)c1NC(=O)c1nnc2ccccc2n1 | 1013555 | [C][O][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] | c17nnc2ccccc2n1.c16nn(C)c(C)c15.C36=O.C47=O.CO3.N45 |
COc1ccc2c(C)c(CCC(=O)NCC(C)O)c(=O)oc2c1 | 180953 | [C][O][C][=C][C][=C][C][Branch1][C][C][=C][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][=Branch1][C][=O][O][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c14ccc2c(C)c6c(=O)oc2c1.C6CC3=O.C5C(C)O.CO4.N35 |
N#Cc1cccnc1N1CCN(CC(O)c2ccccc2)CC1 | 952240 | [N][#C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][=C][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | N#Cc1cccnc14.N14CCN3CC1.c15ccccc1.C3C5O |
Cc1ccnc2nc(C(=O)N(C)Cc3nc4ccccc4s3)nn12 | 650569 | [C][C][=C][C][=N][C][=N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=N][N][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1] | Cc1ccnc2nc7nn12.c18nc2ccccc2s1.C57=O.N56C.C68 |
O=S(=O)(Nc1ccc2c(c1)OCCCO2)c1cn[nH]c1 | 1639222 | [O][=S][=Branch1][C][=O][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1] | c14ccc2c(c1)OCCCO2.O=S3(=O)c1cn[nH]c1.N34 |
CCN(CCO)C(=O)c1nn(-c2ccccc2)c2c1CCCCC2 | 1934767 | [C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][C][C][C][C][Ring1][#Branch1] | c16nn7c2c1CCCCC2.c17ccccc1.N345.C5CO.C36=O.CC4 |
CCc1onc(C)c1NC(=O)Cc1ccc2c(c1)OCO2 | 1326518 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.c15onc(C)c14.C3(=O)C6.CC5.N34 |
N#CC(CC(=O)Nc1ccc2c(c1)OCCO2)c1cccs1 | 790472 | [N][#C][C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][C][=C][S][Ring1][Branch1] | c14ccc2c(c1)OCCO2.N#CC5CC3=O.c15cccs1.N34 |
Cc1cn(C(C)C)c(=O)c(C#N)c1-c1cccnc1 | 704081 | [C][C][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][Ring1][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | Cc1cn2c(=O)c(C#N)c13.c13cccnc1.C2(C)C |
O=C(Nc1nc(CC(=O)N2CCCCCC2)cs1)c1ccccc1 | 261751 | [O][=C][Branch2][Ring1][=Branch2][N][C][=N][C][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=C][S][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N14CCCCCC1.c15nc7cs1.c16ccccc1.C7C4=O.O=C36.N35 |
CC(=O)C1C(c2cccs2)NC(=O)NC1(O)C(F)(F)F | 47925 | [C][C][=Branch1][C][=O][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][Ring1][N][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F] | C13C5NC(=O)NC14O.c15cccs1.C4(F)(F)F.CC3=O |
C=CCN(CC1CCCCC1)C(=O)c1ccc(Cn2ccnc2)cc1 | 951733 | [C][=C][C][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][N] | c16ccc9cc1.C18CCCCC1.n17ccnc1.C=CC4.N345.C36=O.C58.C79 |
CN(C(=O)c1ccc(=O)n(Cc2cccc(F)c2)n1)C1CCCCC1 | 217290 | [C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=Ring1][#C][C][C][C][C][C][C][Ring1][=Branch1] | c15ccc(=O)n6n1.c17cccc(F)c1.C14CCCCC1.CN34.C35=O.C67 |
COc1ccc(CC(=O)Nc2cccc(OCC3CCCO3)c2)cc1 | 205000 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][C][C][C][C][O][Ring1][Branch1][=C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1] | c16ccc%10cc1.c18cccc7c1.C19CCCO1.C%10C4=O.CO6.N48.O57.C59 |
CC(C)n1cnnc1CN1CCC2(CCCN(CCO)C2=O)C1 | 1404215 | [C][C][Branch1][C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][C][C][Branch1][=C][C][C][C][N][Branch1][Ring2][C][C][O][C][Ring1][=Branch2][=O][C][Ring1][=C] | N13CCC2(CCCN5C2=O)C1.n14cnnc16.CC4C.C5CO.C36 |
Cc1cccc(C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c1 | 100281 | [C][C][=C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1] | c15ccc2c(c1)n(C)c(=O)n2C.Cc1cccc6c1.C46=O.N45 |
CCc1ccc2nc(NC(=O)Cn3ccccc3=O)sc2c1 | 75600 | [C][C][C][=C][C][=C][N][=C][Branch1][S][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][S][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c17ccc2nc5sc2c1.n16ccccc1=O.C4(=O)C6.CC7.N45 |
NC(=O)CNC(=O)CSc1ccc(Cl)cc1 | 276430 | [N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.NC(=O)C3.C2(=O)C4.N23.S45 |
CCc1ccc2occ(Cc3nc(C4CCOC4)no3)c2c1 | 1505294 | [C][C][C][=C][C][=C][O][C][=C][Branch2][Ring1][C][C][C][=N][C][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][=N][O][Ring1][#Branch2][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c16ccc2occ7c2c1.c15nc8no1.C18CCOC1.CC6.C57 |
COc1ccc(CC(=O)N(C)C2CCN(C)C2=O)cc1F | 1697833 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][C][F] | c14ccc6cc1F.C15CCN(C)C1=O.C6C3=O.N35C.CO4 |
O=C(COc1cccc(-c2nnco2)c1)NCCc1ccc(F)cc1 | 1631048 | [O][=C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][=C][Ring1][O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15cccc8c1.c17ccc(F)cc1.c18nnco1.O=C3C4.C6C7.O45.N36 |
O=C(COCC1CC1)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1 | 934542 | [O][=C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][N][C][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O][C][C][Ring1][P] | N14CCC8CC1.c18nc9n[nH]1.c19ccccc1.O=C4C5.C17CC1.O56.C67 |
CCn1nnc2cc(C(=O)Nc3cc(C)ccc3OC)ccc21 | 278734 | [C][C][N][N][=N][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | n18nnc2cc7ccc21.c16cc(C)ccc15.C47=O.CC8.N46.O5C |
Cc1sc2ncn(Cc3nc4ccccc4o3)c(=O)c2c1C | 418403 | [C][C][S][C][N][=C][N][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=Branch1][C][=O][C][=Ring1][P][C][=Ring2][Ring1][Ring2][C] | Cc1sc2ncn5c(=O)c2c1C.c16nc2ccccc2o1.C56 |
CC(C)C(=O)N1CCCC1C(=O)NCCC(=O)N1CCCC1 | 752006 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | N12CCCC16.CC(C)C2=O.C5CC4=O.N14CCCC1.C36=O.N35 |
COc1ccccc1C#CCNC(=O)Cc1ccc(OC)c(OC)c1 | 1522084 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c13ccccc1C#CC6.c17ccc4c5c1.C2(=O)C7.CO3.N26.O4C.O5C |
Nc1cccc2oc(=O)n(CC(=O)c3ccccc3)c12 | 1068148 | [N][C][=C][C][=C][C][O][C][=Branch1][C][=O][N][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=Ring1][#C] | Nc1cccc2oc(=O)n5c12.c14ccccc1.C5C4=O |
CS(=O)(=O)NCCNc1ncccc1C(N)=O | 460787 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O] | c15ncccc16.CS4(=O)=O.C2C3.C6(N)=O.N24.N35 |
Cc1ccc(-c2nnc(CCC(=O)Oc3cccc(F)c3)o2)cc1 | 1664814 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=N][N][=C][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc7cc1.c15cccc(F)c1.c17nnc6o1.C6CC4=O.O45 |
O=C(NCC1CCCO1)C1(c2ccccc2)CCCC1 | 94234 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O] | C157CCCC1.c17ccccc1.C16CCCO1.O=C35.N34.C46 |
O=C(NCc1ccc(O)cc1)c1ccc(N2CCCS2(=O)=O)cc1 | 574075 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][C][=C][Ring1][=N] | c17ccc(O)cc1.c16ccc5cc1.N15CCCS1(=O)=O.O=C36.N34.C47 |
CC(=O)Nc1ccc(OC(=O)c2cc(C)c(C)s2)cc1 | 1569455 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][C][=C][Ring1][S] | c16ccc5cc1.c17cc(C)c(C)s1.CC4=O.C37=O.N46.O35 |
CC(C)NS(=O)(=O)c1cccc(CNC(=O)OC(C)(C)C)c1 | 993425 | [C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C] | S7(=O)(=O)c1cccc8c1.C4(C)(C)C.CC5C.C23=O.N57.C68.N36.O24 |
COc1cc(OC)c(C(=O)N2CCc3sccc3C2)cc1OC | 209931 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][O][C] | c15cc6c8cc17.N14CCc2sccc2C1.C48=O.CO5.O6C.O7C |
O=C(NCc1ccccc1OCCO)NC1Cc2ccccc2C1 | 1550026 | [O][=C][Branch1][#C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2] | C18Cc2ccccc2C1.c19ccccc16.O=C34.C5CO.N37.C79.O56.N48 |
CN(C)C(=O)N1CCN(C(=O)NCc2ccco2)CC1 | 1717984 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][#C] | N14CCN5CC1.c18ccco1.CN3C.C34=O.C56=O.N67.C78 |
Cc1ncsc1C1Nc2ccc(Cl)cc2C(=O)N1CC1CC1 | 1206664 | [C][C][N][=C][S][C][=Ring1][Branch1][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][C][C][C][Ring1][Ring1] | C15Nc2ccc(Cl)cc2C(=O)N13.Cc1ncsc15.C14CC1.C34 |
COC(=O)CCC(=O)Nc1cc(Cl)ccc1-n1cccn1 | 622711 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=C][C][=N][Ring1][Branch1] | c14cc(Cl)ccc15.C2(=O)CCC3=O.n15cccn1.CO2.N34 |
COCc1ccccc1CNC(=O)c1c(F)cccc1F | 385583 | [C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c15c(F)cccc1F.c16ccccc17.C25=O.CO3.C36.C47.N24 |
NC(=O)c1csc(C(=O)NCCc2cn3ccccc3n2)c1 | 737430 | [N][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][=C][Ring2][Ring1][Ring1] | c18cn2ccccc2n1.c17csc6c1.NC7=O.C46=O.C5C8.N45 |
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