SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1 | 386850 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2][C][C][Ring2][Ring1][Ring2] | S5(=O)(=O)c1ccc2c(c1)NC(=O)CO2.N14CCN5CC1.CC4=O |
O=S(=O)(NCC1CN2CCCCC2CO1)c1c(F)cccc1F | 1738310 | [O][=S][=Branch1][C][=O][Branch1][P][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][O][Ring1][#Branch2][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | O=S4(=O)c1c(F)cccc1F.C15CN2CCCCC2CO1.N34.C35 |
Cc1ccsc1CNC(=O)N1CCN(c2cnccn2)CC1 | 387192 | [C][C][C][=C][S][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | N14CCN6CC1.Cc1ccsc17.c16cnccn1.C34=O.C57.N35 |
CCS(=O)(=O)c1ccccc1N1CCC(NC(=O)C2CC2)CC1 | 806341 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][N] | CCS(=O)(=O)c1ccccc14.N14CCC5CC1.C36=O.C16CC1.N35 |
C=CCNC(=O)Cn1nc(C(C)C)c2cnn(C(C)(C)C)c2c1=O | 480015 | [C][=C][C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][Ring1][S][=O] | n15nc7c2cnn6c2c1=O.C3(=O)C5.C6(C)(C)C.C=CC4.C7(C)C.N34 |
CN(CC(=O)N1CCNCC1)C(=O)Cc1ccccc1Cl | 501212 | [C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c15ccccc1Cl.N12CCNCC1.C4C2=O.C3(=O)C5.CN34 |
Cc1ccc(C(=O)NCCCN2CCCCCC2=O)c(=O)[nH]1 | 1077382 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][C][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch1] | Cc1ccc5c(=O)[nH]1.N16CCCCCC1=O.C4CC6.C35=O.N34 |
COc1ccc(N)cc1NC(=O)COc1ccccc1F | 352929 | [C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c14ccc(N)cc16.c15ccccc1F.C2(=O)C3.CO4.N26.O35 |
CC1CCN(c2ccc(C(N)=O)nn2)C(c2ccco2)C1 | 1749630 | [C][C][C][C][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][=N][Ring1][=Branch2][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][Ring2][Ring1][Ring2] | CC1CCN3C5C1.c13ccc4nn1.c15ccco1.C4(N)=O |
CC(NC(=O)c1ccc2noc(-c3ccccc3)c2c1)C(=O)N(C)C | 737055 | [C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][=C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][O][C][=Ring1][#C][C][=Branch1][C][=O][N][Branch1][C][C][C] | c17ccc2noc8c2c1.c18ccccc1.CC6C5=O.C47=O.N5(C)C.N46 |
CCOC(=O)C(C)(C)NC(=O)c1cnn(-c2ccncc2)c1C | 1390926 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Ring1][O][C] | c17cnn8c1C.C3(=O)C6(C)C.c18ccncc1.C47=O.CC5.O35.N46 |
Cc1oc(-c2ccccc2Cl)nc1CN(C)Cc1cnccn1 | 1038629 | [C][C][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][C][=Ring1][N][C][N][Branch1][C][C][C][C][=C][N][=C][C][=N][Ring1][=Branch1] | Cc1oc7nc15.c17ccccc1Cl.c16cnccn1.N34C.C35.C46 |
Cc1cc(C)c(NCCOc2ccccc2N)c(C)c1 | 554414 | [C][C][=C][C][Branch1][C][C][=C][Branch1][=C][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | Cc1cc(C)c6c(C)c1.c14ccccc1N.C5C3.N56.O34 |
CCOCCCNS(=O)(=O)c1cc(C)c(C)cc1C | 1608329 | [C][C][O][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C] | S5(=O)(=O)c1cc(C)c(C)cc1C.C3CC4.CC2.O23.N45 |
Cc1cc(C(=O)NCC(=O)Nc2ccccc2)nn1C | 541752 | [C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring2][Ring1][C][C] | Cc1cc7nn1C.c16ccccc1.C5C4=O.C37=O.N35.N46 |
Cc1cccc(NC(=O)C2CCCN(Cc3scnc3C)C2)n1 | 1408551 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][#Branch2][C][C][S][C][=N][C][=Ring1][Branch1][C][C][Ring1][=N][=N][Ring2][Ring1][=Branch1] | Cc1cccc6n1.C17CCCN5C1.c18scnc1C.C47=O.N46.C58 |
O=C1CN(C(=O)Cc2ccc(-n3cnnn3)cc2)CCN1 | 642166 | [O][=C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][C][N][Ring2][Ring1][Ring2] | O=C1CN4CCN1.c15ccc6cc1.n16cnnn1.C4(=O)C5 |
Cc1cccc(C)c1NC(=O)c1c(-c2cccc(F)c2)noc1C | 464782 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][O][C][=Ring1][N][C] | Cc1cccc(C)c14.c15c6noc1C.c16cccc(F)c1.C35=O.N34 |
Cc1cc(OCC(=O)NC(CO)c2ccccc2)ccc1Cl | 1461103 | [C][C][=C][C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][Cl] | Cc1cc5ccc1Cl.c17ccccc1.C4C3=O.C67CO.O45.N36 |
Cc1cccc(N)c1NS(=O)(=O)C1CCOCC1 | 717808 | [C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1] | S2(=O)(=O)C1CCOCC1.Cc1cccc(N)c13.N23 |
CN(C(=O)Cc1csc(-c2ccoc2)n1)c1ccccn1 | 1180219 | [C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=N][Ring1][#Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15csc6n1.c14ccccn1.c16ccoc1.C3(=O)C5.CN34 |
COc1ccc(Cl)cc1NC(=O)CCCCO | 552555 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][O] | c13ccc(Cl)cc14.C2(=O)CCCCO.CO3.N24 |
NC(=O)CCCNC(=O)CSc1cc(Cl)ccc1Cl | 578935 | [N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | c15cc(Cl)ccc1Cl.NC(=O)CCC3.C2(=O)C4.N23.S45 |
Cc1ccc(C)c(C=c2sc(=CC(=O)c3ccco3)[nH]c2=O)c1 | 1600251 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch2][C][=C][S][C][=Branch1][=N][=C][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][NH1][C][Ring1][=N][=O][=C][Ring2][Ring1][=Branch1] | Cc1ccc(C)c(C=c2sc(=CC4=O)[nH]c2=O)c1.c14ccco1 |
O=C(Nc1ccccc1N1CCCC1=O)c1cccc(-n2cccc2)c1 | 178810 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][O] | c14ccccc17.c15cccc6c1.N17CCCC1=O.n16cccc1.O=C35.N34 |
COC(=O)c1cccc(-c2cccc(-c3ccn[nH]3)c2)n1 | 430431 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][=C][Ring1][O][=N][Ring1][P] | c15cccc6n1.c16cccc7c1.c17ccn[nH]1.C45=O.CO4 |
CCC1CCCCC1OCC(=O)N1CCC(=O)CC1 | 488873 | [C][C][C][C][C][C][C][C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1] | C15CCCCC14.N12CCC(=O)CC1.C3C2=O.CC5.O34 |
Cc1[nH]c2ccccc2c1C(=O)C(C)N1CCn2c(nn(C)c2=O)C1 | 1395996 | [C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][N][C][=Branch1][#Branch2][=N][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][Ring1][O] | N13CCn2c(nn(C)c2=O)C1.Cc1[nH]c2ccccc2c14.C4(=O)C3C |
COc1cc(C(=O)NCC(=O)NC2CC2)ccc1OC(C)C | 897093 | [C][O][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][S][O][C][Branch1][C][C][C] | c16cc%10ccc17.C8C4=O.C3%10=O.C19CC1.C5(C)C.CO6.N38.N49.O57 |
CC1(C)C(Cc2cc(CCO)on2)CC1NC(=O)Cc1ccccc1 | 1686714 | [C][C][Branch1][C][C][C][Branch1][=C][C][C][C][=C][Branch1][Ring2][C][C][O][O][N][=Ring1][Branch2][C][C][Ring1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC1(C)C4CC17.c15cc6on1.c18ccccc1.C3(=O)C8.C6CO.C57.N34 |
CCCC(=O)Nc1cccc(NCC(=O)OC)c1 | 674751 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][N] | c15cccc6c1.CCCC3=O.C4C2=O.N35.N46.O2C |
COC(C)(C)c1noc(-c2cc3ccccc3c(=O)[nH]2)n1 | 1279578 | [C][O][C][Branch1][C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][=N][Ring1][S] | c16cc2ccccc2c(=O)[nH]1.c15noc6n1.C45(C)C.CO4 |
O=C(CCn1nnc2ccccc2c1=O)Nc1ccc2[nH]ccc2c1 | 192980 | [O][=C][Branch2][Ring1][C][C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2] | n15nnc2ccccc2c1=O.c14ccc2[nH]ccc2c1.O=C3CC5.N34 |
Cc1nc(N2CCOCC2)c2cc(-c3ccccc3)sc2n1 | 5947 | [C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring1][O][=N][Ring2][Ring1][Branch1] | Cc1nc4c2cc5sc2n1.N14CCOCC1.c15ccccc1 |
COc1cc(Cl)c(C)cc1NCc1cscn1 | 526092 | [C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][C][C][=C][Ring1][Branch2][N][C][C][=C][S][C][=N][Ring1][Branch1] | c12cc(Cl)c(C)cc14.c15cscn1.CO2.N34.C35 |
COC(=O)C(C)n1ccnc1-c1cccc(Cl)c1 | 1254339 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c14cccc(Cl)c1.n13ccnc14.C2(=O)C3C.CO2 |
COc1ccc(C(O)CCNc2ccccc2C#N)cc1C | 711610 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][C][O][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring2][Ring1][Ring1][C] | c13ccc6cc1C.c15ccccc1C#N.C6(O)CC4.CO3.N45 |
CC(C)CN1CCOC(CNC(=O)c2nccnc2N)C1 | 359105 | [C][C][Branch1][C][C][C][N][C][C][O][C][Branch1][S][C][N][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][Ring1][P] | N14CCOC7C1.c16nccnc1N.CC(C)C4.C36=O.C57.N35 |
CCc1ccccc1CNC(=O)C(NC(N)=O)C(C)C | 1162332 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][Branch1][C][C][C] | c16ccccc17.C2(=O)C5C(C)C.C3(N)=O.CC6.C47.N24.N35 |
O=C(NCCCNC(=O)c1ccc2[nH]ccc2n1)c1ccccc1 | 1714323 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccc2[nH]ccc2n1.c18ccccc1.C5CC6.O=C38.C47=O.N35.N46 |
CCOC(=O)CN(C(=O)c1cnc(C)cn1)c1ccccc1F | 1276343 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c17cnc(C)cn1.c16ccccc1F.C2(=O)C5.N356.C37=O.CC4.O24 |
CCc1ccc(C(=O)CCC(=O)Nc2ccc(C#N)cc2)cc1 | 278280 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1] | c14ccc(C#N)cc1.c16ccc5cc1.C5(=O)CCC3=O.CC6.N34 |
Cc1cccc(CNC(=O)c2ccc(N)cc2Cl)c1 | 326857 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][C] | c15ccc(N)cc1Cl.Cc1cccc6c1.C35=O.C46.N34 |
CC(C)c1ccc(-c2nnn(CCC(N)=O)n2)cc1 | 185909 | [C][C][Branch1][C][C][C][=C][C][=C][Branch1][P][C][N][=N][N][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][=Ring1][#Branch2][C][=C][Ring1][S] | c14ccc5cc1.c15nnn3n1.C3CC(N)=O.CC4C |
CC(C)C(=O)N1CCC(NC(=O)Cc2ccsc2)CC1 | 380577 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][#C] | N13CCC5CC1.CC(C)C3=O.c16ccsc1.C4(=O)C6.N45 |
Cc1ccc(OC(C)C(=O)NCc2ccco2)c(Br)c1 | 328569 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][Br][=C][Ring2][Ring1][Ring1] | Cc1ccc5c(Br)c1.C4(C)C3=O.c17ccco1.O45.N36.C67 |
N#Cc1cc2c(nc1N)N(Cc1ccccc1)CC2=O | 1786152 | [N][#C][C][=C][C][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][=O] | N#Cc1cc2c(nc1N)N3CC2=O.c14ccccc1.C34 |
CC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCC1 | 1235171 | [C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2] | S4(=O)(=O)c1ccc(Cl)cc1.CC3C2=O.N12CCC1.N34 |
CCNC(=O)CCS(=O)(=O)c1cccc(Cl)c1 | 1214836 | [C][C][N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | C2(=O)CCS(=O)(=O)c1cccc(Cl)c1.CC3.N23 |
CC(C)(C)c1n[nH]c(C2CN(C(=O)c3cnns3)CCO2)n1 | 1105351 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][NH1][C][Branch2][Ring1][=Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][N][=N][S][Ring1][Branch1][C][C][O][Ring1][=N][=N][Ring2][Ring1][C] | C17CN4CCO1.c16n[nH]c7n1.c15cnns1.CC6(C)C.C45=O |
COCCc1nccn1Cc1cccc(Br)c1 | 1254478 | [C][O][C][C][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c15cccc(Br)c1.c14nccn13.C2C4.CO2.C35 |
O=C(Nc1ccccc1)c1cn(-c2ccc3c(c2)OCCO3)nn1 | 421244 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][=N][Ring1][#C] | c17ccc2c(c1)OCCO2.c15ccccc1.c16cn7nn1.O=C46.N45 |
Cc1ccc2oc(C(=O)Nc3ccccc3S(C)(=O)=O)cc2c1 | 798828 | [C][C][=C][C][=C][O][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc2oc6cc2c1.c15ccccc1S(C)(=O)=O.C46=O.N45 |
CCC(C)CS(=O)(=O)Nc1ccsc1C(N)=O | 1749465 | [C][C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][S][C][=Ring1][Branch1][C][Branch1][C][N][=O] | CCC(C)CS2(=O)=O.c13ccsc14.C4(N)=O.N23 |
Cc1cc(C)n(CC(=O)Nc2ccc(C#N)cc2)n1 | 316725 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][=Ring2][Ring1][C] | c14ccc(C#N)cc1.Cc1cc(C)n5n1.C5C3=O.N34 |
CCNC(=O)c1ccc(NC(=O)NCc2ncoc2C)cc1 | 1435547 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][N][=C][O][C][=Ring1][Branch1][C][C][=C][Ring1][P] | c19ccc8cc1.c1%10ncoc1C.C39=O.C45=O.CC6.N36.N48.N57.C7%10 |
COCC(=O)N1CCCC1c1nccnc1Nc1ccccn1 | 1029508 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | c16nccnc14.N12CCCC16.c15ccccn1.C3C2=O.CO3.N45 |
CN1CCN(C(=O)c2ccc3c(c2)CCC3)C(c2ccccc2)C1 | 409264 | [C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1] | c15ccc2c(c1)CCC2.CN1CCN4C6C1.c16ccccc1.C45=O |
CCc1onc(C)c1NC(=O)NCC(CC(C)C)N1CCOCC1 | 1327961 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1] | c17onc(C)c16.C4C5CC(C)C.N15CCOCC1.C23=O.CC7.N26.N34 |
Cc1ccc(-n2ccnc2)c(C(=O)N(C)CC(C)(CO)CO)c1 | 1557612 | [C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][Branch1][Ring1][C][O][C][O][=C][Ring2][Ring1][=Branch1] | Cc1ccc6c5c1.C4C(C)(CO)CO.n16ccnc1.C35=O.N34C |
C=CCNC(=O)c1ccc(NC(=O)C(C)NC(=O)c2ccco2)cc1 | 1236598 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] | c1%10ccc8cc1.C4(=O)C7C.c19ccco1.C=CC6.C3%10=O.C59=O.N36.N48.N57 |
O=C(NCC(F)(F)F)c1ccc2c(c1)OCCO2 | 1596636 | [O][=C][Branch1][O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c15ccc2c(c1)OCCO2.C4C(F)(F)F.O=C35.N34 |
COC(=O)Cc1csc(NC(=O)NC2CCC(C)CC2)n1 | 583941 | [C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=N][Ring1][S] | C17CCC(C)CC1.c18csc6n1.C3(=O)C8.C45=O.CO3.N46.N57 |
Cn1ccnc(NC(=O)CC2OCCc3ccccc32)c1=O | 1285805 | [C][N][C][=C][N][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring2][Ring1][Ring2][=O] | C4(=O)CC1OCCc2ccccc21.Cn1ccnc5c1=O.N45 |
COc1ccc(F)cc1NC(=O)c1ccc(Br)cn1 | 1445440 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1] | c13ccc(F)cc14.c15ccc(Br)cn1.C25=O.CO3.N24 |
COc1ccc(OC)c(C(=O)N(C)Cc2ccccc2C)c1 | 1209010 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c14ccc5c7c1.c18ccccc1C.C37=O.N36C.CO4.O5C.C68 |
CC(CNC(=O)c1cccc2c1ccn2C)Oc1ccccc1 | 1044618 | [C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17cccc2c1ccn2C.c15ccccc1.CC4C6.C37=O.N36.O45 |
NC(=O)c1ccccc1OCC(=O)N1CCCc2ccccc21 | 146963 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N13CCCc2ccccc21.c16ccccc15.C4C3=O.NC6=O.O45 |
CC(C)n1ncc(NC(=O)Cn2ncc(N3CCCC3)cc2=O)n1 | 317157 | [C][C][Branch1][C][C][N][N][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][N][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][C][Ring1][O][=O][=N][Ring2][Ring1][Branch1] | n18ncc6cc1=O.n17ncc5n1.N16CCCC1.C4(=O)C8.CC7C.N45 |
Cc1c(C(=O)N2CCC(C)C2C)cnn1-c1ccncc1 | 1394953 | [C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][Ring1][=Branch1][C][C][=N][N][Ring1][=C][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1c4cnn15.N13CCC(C)C1C.c15ccncc1.C34=O |
CCC(C)NC(=O)c1ccc(NC(=O)CCc2ccccc2N)cc1 | 899511 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring2][Ring1][C] | c17ccc6cc1.c18ccccc1N.C4(=O)CC8.CCC5C.C37=O.N35.N46 |
CC(C)CCC(=O)NCc1noc(-c2ccco2)n1 | 1661631 | [C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=N][O][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][#Branch2] | CC(C)CCC3=O.c15noc6n1.c16ccco1.N34.C45 |
O=C(COC(=O)CNC(=O)c1ccco1)Nc1ncccn1 | 174699 | [O][=C][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][N][C][=N][C][=C][C][=N][Ring1][=Branch1] | c17ncccn1.c18ccco1.O=C3C5.C2(=O)C6.C48=O.O25.N46.N37 |
O=C(Nc1ccc(F)nc1)c1cccnc1OCC(F)F | 1357004 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][F] | c15ccc(F)nc1.c16cccnc14.C3C(F)F.O=C26.N25.O34 |
CC1CCCN(C(=O)COc2cccc(Cl)c2)C1 | 1837071 | [C][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][P] | CC1CCCN3C1.c15cccc(Cl)c1.C3(=O)C4.O45 |
Cc1ccc(C2CC(C(F)(F)F)n3nc(CO)cc3N2)cc1 | 15516 | [C][C][=C][C][=C][Branch2][Ring1][N][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][N][=C][Branch1][Ring1][C][O][C][=C][Ring1][#Branch1][N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | C15CC(C(F)(F)F)n2nc4cc2N1.Cc1ccc5cc1.C4O |
CC(C)(C)CC(CO)NC(=O)c1occc1-c1ccccc1 | 1909130 | [C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC(C)(C)CC3CO.c14occc15.c15ccccc1.C24=O.N23 |
COc1ccc(Cc2noc(-c3cccn3C)n2)cc1OC | 1016541 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][N][Ring1][Branch1][C][=N][Ring1][O][C][=C][Ring2][Ring1][C][O][C] | c14ccc7cc15.c16noc8n1.c18cccn1C.CO4.C67.O5C |
COc1ccc(C)cc1-n1ccc(C(=O)NCCN2CCOCC2)n1 | 888688 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][S] | c14ccc(C)cc18.n18ccc7n1.N16CCOCC1.C37=O.C5C6.CO4.N35 |
O=S(=O)(Nc1ccccc1F)c1ccc(F)cc1 | 446 | [O][=S][=Branch1][C][=O][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=S2(=O)c1ccc(F)cc1.c13ccccc1F.N23 |
CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)c2cccnc2)cc1 | 136949 | [C][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#C] | S5(=O)(=O)c1ccc6cc1.c17cccnc1.CC4(C)C.C37=O.N45.N36 |
CC(C)(C)n1nc(C2CC2)cc1C(=O)OCc1cccnc1 | 1273045 | [C][C][Branch1][C][C][Branch1][C][C][N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | n16nc8cc15.c17cccnc1.CC6(C)C.C18CC1.C35=O.O34.C47 |
CCC(CO)NS(=O)(=O)c1ccc(C#N)cc1 | 465946 | [C][C][C][Branch1][Ring1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | S3(=O)(=O)c1ccc(C#N)cc1.CCC2CO.N23 |
Cc1ccccc1N1CCN(C(=O)C(C)Oc2ccccc2)CC1=O | 1239218 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][=O] | N16CCN3CC1=O.Cc1ccccc16.c15ccccc1.C3(=O)C4C.O45 |
O=C(NCc1ccc2ccccc2c1)NCc1nnc2n1CCCC2 | 1078585 | [O][=C][Branch1][P][N][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1] | c18ccc2ccccc2c1.c17nnc2n1CCCC2.O=C34.N35.C58.N46.C67 |
CCc1ccc(S(=O)(=O)N2CCCC2CO)cc1 | 1795794 | [C][C][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O][C][=C][Ring1][S] | c15ccc(S3(=O)=O)cc1.N13CCCC14.CC5.C4O |
Cc1ccc(CN(C(=O)NCCC(=O)NC2CCCC2)C(C)C)o1 | 948081 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][Branch1][C][C][C][O][Ring2][Ring1][#Branch1] | Cc1ccc%10o1.C7CC5=O.C19CCCC1.N368.C34=O.C8(C)C.C6%10.N47.N59 |
Cc1ccc(NC(=O)COCc2nc(-c3cccnc3)no2)nc1 | 1509240 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][O][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][N][=C][Ring2][Ring1][#Branch1] | Cc1ccc7nc1.c18nc9no1.c19cccnc1.C4(=O)C5.N47.O56.C68 |
COc1ccc(NC(=O)NCC(C(C)C)N2CCOCC2)cc1 | 245453 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c15ccc8cc1.C6C7C(C)C.N17CCOCC1.C34=O.CO5.N38.N46 |
CCC(Sc1nnc(C)n1CC(N)=O)C(=O)c1ccccc1 | 1172726 | [C][C][C][Branch2][Ring1][C][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15nnc(C)n14.CCC2C3=O.c13ccccc1.C4C(N)=O.S25 |
CC1OCCC1NC(=O)N1CCN(C(C)c2ccccn2)CC1 | 1550686 | [C][C][O][C][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C] | N14CCN5CC1.CC1OCCC16.c17ccccn1.C34=O.C57C.N36 |
c1ccc(-c2nnc(CN3CCc4cncnc4C3)o2)cc1 | 938441 | [C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][N][=C][Branch1][S][C][N][C][C][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Ring1][#Branch2][O][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | N15CCc2cncnc2C1.c1ccc7cc1.c17nnc6o1.C56 |
CC(=Cc1cc(C(=O)NCc2ccccc2)c(C)o1)CO | 351700 | [C][C][=Branch2][Ring1][N][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][O][Ring1][S][C][O] | C=6c1cc5c(C)o1.c17ccccc1.CC=6CO.C35=O.N34.C47 |
O=C(NCCCOc1cccc(Cl)c1)c1cc2c(cn1)OCC2 | 1503639 | [O][=C][Branch1][P][N][C][C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][O][C][C][Ring1][#Branch1] | c17cc2c(cn1)OCC2.c15cccc(Cl)c1.C6CC4.O=C37.N36.O45 |
O=C(NCCCOCc1ccco1)c1c[nH]c2cc(Cl)ccc12 | 803665 | [O][=C][Branch1][=C][N][C][C][C][O][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1] | c17c[nH]c2cc(Cl)ccc12.c18ccco1.C6CC4.O=C37.N36.O45.C58 |
COC(=O)C1CCN(C(=O)CCC(=O)c2ccc3c(c2)CCC3)CC1 | 825480 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1] | c17ccc2c(c1)CCC2.C16CCN5CC1.C5(=O)CCC7=O.C46=O.CO4 |
Cc1ccc(-c2cnc(CNCCc3ccccn3)s2)cc1 | 1260585 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][N][=C][Branch1][=N][C][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | Cc1ccc8cc1.c18cnc6s1.c17ccccn1.C5C7.C46.N45 |
COC(C(=O)N1CCC(C)CC1C)c1ccccc1 | 1176211 | [C][O][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N12CCC(C)CC1C.c14ccccc1.C34C2=O.CO3 |
Cc1ccccc1-c1csc(NC(=O)CCn2cncn2)n1 | 1702321 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][N][C][=N][C][=N][Ring1][Branch1][=N][Ring1][#C] | Cc1ccccc16.c16csc4n1.C3(=O)CC5.n15cncn1.N34 |
CC(=O)NCC1CCN(C(=O)CCC2CCCCC2)CC1 | 649641 | [C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][S] | C16CCN4CC1.C17CCCCC1.C4(=O)CC7.CC3=O.N35.C56 |
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