SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Nn1c(SCCOc2ccccc2)nnc1-c1ccncc1 | 51872 | [N][N][C][Branch1][=N][S][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][#C][C][=C][C][=N][C][=C][Ring1][=Branch1] | Nn1c6nnc17.c14ccccc1.c17ccncc1.C5C3.S56.O34 |
C=CCN1CC(c2nc(-c3ccc(C)nn3)no2)CC1=O | 1239806 | [C][=C][C][N][C][C][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][=N][O][Ring1][N][C][C][Ring1][P][=O] | N14CC6CC1=O.c15ccc(C)nn1.c16nc5no1.C=CC4 |
Cc1noc(C)c1CC(C)NC(=O)NCc1ccc(Cl)cc1 | 1209993 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cc1noc(C)c16.c17ccc(Cl)cc1.C6C4C.C23=O.N24.N35.C57 |
CCn1ccc(C(=O)NCc2cccnc2Oc2ccccc2)n1 | 1681593 | [C][C][N][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | c19cccnc14.n18ccc7n1.c15ccccc1.C37=O.CC8.N36.C69.O45 |
CC1CCCCN1C(=O)CSc1nc(N)c(C#N)cc1C#N | 344459 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C][=C][Ring1][=Branch2][C][#N] | c14nc(N)c(C#N)cc1C#N.CC1CCCCN12.C2(=O)C3.S34 |
CC(C)C(NC(N)=O)C(=O)NCCN(C)c1ccccc1 | 737316 | [C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC(C)C4C3=O.c17ccccc1.C2(N)=O.C5C6.N67C.N24.N35 |
COc1ccc(-c2nc3ccccc3nc2C#N)cc1 | 1114948 | [C][O][C][=C][C][=C][Branch1][P][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C][#N][C][=C][Ring2][Ring1][C] | c15nc2ccccc2nc1C#N.c14ccc5cc1.CO4 |
CN(CC(=O)NCc1ccncc1)S(=O)(=O)c1ccccc1 | 30917 | [C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S5(=O)(=O)c1ccccc1.c16ccncc1.C3C2=O.CN35.N24.C46 |
CCCOC1CCCN(C(=O)CCNS(C)(=O)=O)C1 | 1674841 | [C][C][C][O][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#C] | C14CCCN2C1.C2(=O)CC5.S6(C)(=O)=O.CCC3.O34.N56 |
CN(C(=O)CCCc1ncc(-c2ccccc2)o1)c1nccs1 | 1001930 | [C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=N][C][=C][S][Ring1][Branch1] | C3(=O)CCC5.c15ncc6o1.c16ccccc1.c14nccs1.CN34 |
CC(C)S(=O)(=O)c1ccc(CC(=O)Nc2nccs2)cc1 | 220728 | [C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C] | CC(C)S(=O)(=O)c1ccc5cc1.c14nccs1.C5C3=O.N34 |
CCOC(=O)c1nnn(-c2ccc(OC)c(OC)c2)c1N | 839817 | [C][C][O][C][=Branch1][C][=O][C][N][=N][N][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=Ring1][#C][N] | c18ccc5c6c1.c17nnn8c1N.C37=O.CC4.O34.O5C.O6C |
CC(C)CCC1CCCCN1C(=O)NCc1ncn(C)n1 | 1430517 | [C][C][Branch1][C][C][C][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1] | C15CCCCN12.c16ncn(C)n1.CC(C)CC5.C23=O.N34.C46 |
COc1ccc(-c2cc(CNC(=O)CN3CCOCC3)on2)cc1 | 1797538 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][O][N][=Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c15ccc9cc1.c19cc8on1.N17CCOCC1.C4(=O)C7.CO5.C68.N46 |
CC1CCc2onc(C(=O)N3CCOCC3)c2C1 | 333900 | [C][C][C][C][C][O][N][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=Ring1][=N][C][Ring1][P] | CC1CCc2onc5c2C1.N14CCOCC1.C45=O |
COC(=O)c1noc(C(=O)Nc2cc(C)ccc2OC)c1N | 1141761 | [C][O][C][=Branch1][C][=O][C][=N][O][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][=C][Ring1][P][N] | c16cc(C)ccc15.c17noc8c1N.C37=O.C48=O.CO3.N46.O5C |
CN(C1CCCCC1O)S(=O)(=O)Cc1ccccc1F | 207572 | [C][N][Branch1][#Branch2][C][C][C][C][C][C][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | C13CCCCC1O.c14ccccc1F.S2(=O)(=O)C4.CN23 |
CC(=O)N1CCC(C(=O)Nc2cccc(-c3cn[nH]c3)c2)C1 | 1389495 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=C][Ring1][O][C][Ring2][Ring1][Ring1] | c16cccc8c1.N14CCC7C1.c18cn[nH]c1.CC4=O.C57=O.N56 |
O=C(CC1CCCCC1)NCCC(O)c1cccs1 | 1145486 | [O][=C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1] | C15CCCCC1.C3CC4O.c14cccs1.O=C2C5.N23 |
CC(C)S(=O)(=O)NCC1(O)CCc2ccccc2C1 | 1400489 | [C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O] | C15(O)CCc2ccccc2C1.CC(C)S4(=O)=O.N34.C35 |
O=C(CC1C2CN(C(=O)c3ccco3)CC12)NCc1ccco1 | 1517198 | [O][=C][Branch2][Ring1][=Branch2][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][Ring1][N][N][C][C][=C][C][=C][O][Ring1][Branch1] | C19C2CN5CC12.c17ccco1.c18ccco1.O=C4C9.C57=O.N46.C68 |
Cc1sc(-c2ccco2)nc1C(=O)OCC(C)C | 1877755 | [C][C][S][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][=Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C] | Cc1sc6nc15.c16ccco1.C4C(C)C.C35=O.O34 |
CC(=O)c1cnc(NC(=O)c2cnc(Cc3ccccc3)s2)s1 | 1903948 | [C][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N][S][Ring2][Ring1][Ring2] | c16cnc5s1.c17cnc8s1.c19ccccc1.CC6=O.C47=O.N45.C89 |
O=c1[nH]c(NCCCOC2CCOCC2)nc2ccccc12 | 1189212 | [O][=C][NH1][C][Branch1][=C][N][C][C][C][O][C][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1] | O=c1[nH]c6nc2ccccc12.C14CCOCC1.C5CC3.N56.O34 |
OC1(CNc2cc(C(F)(F)F)nc3ccccc23)CCOCC1 | 1149393 | [O][C][Branch2][Ring1][O][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][C][O][C][C][Ring2][Ring1][=Branch1] | c15cc6nc2ccccc12.OC17CCOCC1.C6(F)(F)F.C47.N45 |
O=C(Cc1ccc2c(c1)OCCO2)NCCCCN1CCOCC1 | 646725 | [O][=C][Branch2][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][C][C][C][C][N][C][C][O][C][C][Ring1][=Branch1] | c16ccc2c(c1)OCCO2.N15CCOCC1.C4CCC5.O=C3C6.N34 |
Cn1ncc(C(=O)NCCc2ccccc2F)c1-n1cccc1 | 413710 | [C][N][N][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring1][P][N][C][=C][C][=C][Ring1][Branch1] | Cn1ncc5c17.c16ccccc1F.n17cccc1.C35=O.C4C6.N34 |
CN1CCN(C2CCN(c3ncnc4[nH]ccc34)CC2)C1=O | 1016865 | [C][N][C][C][N][Branch2][Ring1][Branch2][C][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][#C][C][Ring2][Ring1][Ring2][=O] | c15ncnc2[nH]ccc12.CN1CCN6C1=O.C16CCN5CC1 |
CC1CCCCN1C(=O)CN(C)c1nc2c(F)cccc2s1 | 968126 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | c15nc2c(F)cccc2s1.CC1CCCCN13.C3(=O)C4.N45C |
COc1ccc(CCCC(=O)NCC2CCCO2)cc1N | 710843 | [C][O][C][=C][C][=C][Branch1][P][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][C][N] | c14ccc7cc1N.C7CCC3=O.C16CCCO1.CO4.N35.C56 |
Cc1cc(-c2cccnc2)c(C#N)c2nc(C(C)(C)C)nn12 | 1898829 | [C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Branch1][Ring1][C][#N][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][N][Ring2][Ring1][Branch1][Ring1][=Branch2] | Cc1cc4c(C#N)c2nc3nn12.c14cccnc1.C3(C)(C)C |
COc1ccc2c(c1)CCCN2C(=O)NCCc1cnn(C)c1 | 644418 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | c15ccc2c(c1)CCCN23.c17cnn(C)c1.C34=O.C6C7.CO5.N46 |
CCOc1cc(F)ccc1NC(=O)c1cccs1 | 621180 | [C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c14cc(F)ccc15.c16cccs1.C26=O.CC3.O34.N25 |
Cc1nc(C(=O)NCCCn2ccc3ccccc32)cs1 | 690380 | [C][C][=N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][S][Ring2][Ring1][Ring2] | n17ccc2ccccc21.Cc1nc6cs1.C5CC7.C46=O.N45 |
CC(C)Cn1nccc1NC(=O)c1cc(C2CC2)[nH]n1 | 403549 | [C][C][Branch1][C][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2] | n16nccc14.c15cc7[nH]n1.CC(C)C6.C35=O.C17CC1.N34 |
CCN(CC)C(=O)CCC(O)c1ccc(OC)c(N)c1 | 708524 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][N][=C][Ring1][=Branch2] | c16ccc3c(N)c1.C2(=O)CCC6O.N245.CC4.C5C.O3C |
Nc1c(-c2ccncc2)nsc1C(=O)Nc1ncccn1 | 1886293 | [N][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][S][C][=Ring1][O][C][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1] | Nc1c6nsc15.c16ccncc1.c14ncccn1.C35=O.N34 |
O=C(NCc1cccc(F)c1)c1c(O)cc(F)cc1F | 691646 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Branch1][C][O][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F] | c14c(O)cc(F)cc1F.c15cccc(F)c1.O=C24.N23.C35 |
COc1ccc(C(C)COC(=O)C2CNC(=O)C2)cc1 | 1415892 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c15ccc7cc1.C16CNC(=O)C1.C7(C)C4.C36=O.CO5.O34 |
COc1ccc(NC(=O)COc2cc(C)on2)c(OC)c1 | 190538 | [C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c16ccc8c7c1.c15cc(C)on1.C3(=O)C4.CO6.N38.O45.O7C |
Cc1ccc(CN(C(=O)CC23CC4CC(CC(O)(C4)C2)C3)C2CC2)o1 | 886645 | [C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][=C][C][C][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2][C][Ring1][O][C][C][C][Ring1][Ring1][O][Ring2][Ring1][Branch2] | C129CC3CC(C1)CC(O)(C3)C2.Cc1ccc8o1.C5(=O)C9.N567.C17CC1.C68 |
Cc1ccc(C(=O)CCC(=O)N2CCC(C(N)=O)C2)cc1C | 549998 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2][C] | Cc1ccc5cc1C.C5(=O)CCC3=O.N13CCC4C1.C4(N)=O |
Cn1nccc1CNC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2 | 587754 | [C][N][N][=C][C][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring1][O] | c16ccc2c(c1)OC1(CCCCC1)O2.Cn1nccc17.C34=O.C57.N35.N46 |
CC1CCCN(S(=O)(=O)N2CCC(Oc3cccnc3)C2)C1 | 1537005 | [C][C][C][C][C][N][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][N][C][Ring2][Ring1][Branch1] | CC1CCCN(S(=O)(=O)N2CCC4C2)C1.c15cccnc1.O45 |
CCC(C)N(CC)C(=O)Cn1cc(N)ccc1=O | 830699 | [C][C][C][Branch1][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][N][C][=C][C][Ring1][#Branch1][=O] | n15cc(N)ccc1=O.CCC3C.C2(=O)C5.N234.C4C |
Cn1cc(C(=O)NCCC(=O)NC2CCCCC2)c(=O)c2cccn21 | 1503388 | [C][N][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][Ring2][Ring1][Branch2] | Cn1cc7c(=O)c2cccn21.C16CCCCC1.C5CC4=O.C37=O.N35.N46 |
O=C(c1cccs1)N1CCN(c2nccc(C(F)(F)F)n2)CC1 | 406422 | [O][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][N][Branch2][Ring1][Ring1][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2][C][C][Ring1][S] | N13CCN4CC1.c14nccc6n1.c15cccs1.C6(F)(F)F.O=C35 |
Cn1cc(CNC(=O)N2CCN(C(=O)c3ccoc3)CC2)cn1 | 750786 | [C][N][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][=N][C][=N][Ring2][Ring1][=Branch1] | N15CCN6CC1.Cn1cc9cn1.c18ccoc1.C45=O.C68=O.C79.N47 |
CCCn1c(=O)c2ccccc2n(CC(=O)Nc2cc(C)on2)c1=O | 1701743 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][Ring2][Ring1][Branch1][=O] | n15c(=O)c2ccccc2n6c1=O.c14cc(C)on1.C6C3=O.CCC5.N34 |
CCCC(C)NC(=O)Cc1ccc(-n2cccn2)cc1 | 444027 | [C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O] | c15ccc6cc1.CCCC4C.n16cccn1.C3(=O)C5.N34 |
CN(CC(=O)Nc1nccs1)S(=O)(=O)c1ccccc1 | 289011 | [C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S4(=O)(=O)c1ccccc1.c15nccs1.C3C2=O.CN34.N25 |
CCOCc1ccccc1CNC(=O)c1ccc(C)[nH]c1=O | 1077368 | [C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][NH1][C][Ring1][#Branch1][=O] | c16ccc(C)[nH]c1=O.c17ccccc18.C26=O.CC3.O34.C47.C58.N25 |
COc1ccccc1NC(=O)CCC(C#N)c1ccncc1 | 1129550 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][Ring1][C][#N][C][=C][C][=N][C][=C][Ring1][=Branch1] | C2(=O)CCC5C#N.c13ccccc14.c15ccncc1.CO3.N24 |
CCC1COCCN1C(=O)c1nc(C(C)C)ncc1Cl | 718776 | [C][C][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][C][=C][Ring1][=Branch2][Cl] | c13nc5ncc1Cl.C14COCCN12.C23=O.C5(C)C.CC4 |
CCCS(=O)(=O)N1CCC(NC(=O)c2cccc(C#N)c2)CC1 | 443702 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][C][Ring1][P] | c16cccc(C#N)c1.N14CCC5CC1.CCCS4(=O)=O.C36=O.N35 |
CN(Cc1ccc(O)cc1)C(=O)c1ccc2ccccc2n1 | 562345 | [C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] | c15ccc2ccccc2n1.c16ccc(O)cc1.CN34.C35=O.C46 |
CC(C)(C)OC(=O)N1CC(Oc2ncccc2Br)C1 | 900809 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][Branch1][O][O][C][=N][C][=C][C][=C][Ring1][=Branch1][Br][C][Ring1][N] | c16ncccc1Br.N14CC7C1.CC5(C)C.C34=O.O35.O67 |
CC(=CC(=O)OCCn1nc(C)cc1C)c1ccccc1F | 903002 | [C][C][=Branch2][Ring1][Ring2][=C][C][=Branch1][C][=O][O][C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | CC=4c1ccccc1F.n15nc(C)cc1C.C=4C2=O.C3C5.O23 |
CCOC(=O)c1cc(Cl)c(NC(=O)C(C)C)cc1OC | 547359 | [C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][=N][O][C] | c17cc(Cl)c6cc15.C3(=O)C(C)C.C27=O.CC4.O24.N36.O5C |
CCNC(=O)C1CCCN(C(=O)NCc2c(CC)noc2CC)C1 | 1296843 | [C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][C][C][=N][O][C][=Ring1][#Branch1][C][C][C][Ring2][Ring1][Ring1] | C18CCCN4C1.c1%11c9noc1%10.C38=O.C45=O.CC6.N36.N57.C7%11.C9C.C%10C |
NC(=O)CCNc1c(Cl)cc(Cl)cc1Cl | 484606 | [N][C][=Branch1][C][=O][C][C][N][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl] | c13c(Cl)cc(Cl)cc1Cl.NC(=O)CC2.N23 |
Cc1nn(-c2ccccc2)nc1CNC(=O)c1cccs1 | 41452 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | Cc1nn7nc16.c17ccccc1.c15cccs1.C35=O.C46.N34 |
Cn1c(SCCCOc2cccc(Cl)c2)n[nH]c1=O | 686342 | [C][N][C][Branch1][P][S][C][C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][NH1][C][Ring1][P][=O] | Cn1c6n[nH]c1=O.c14cccc(Cl)c1.C5CC3.S56.O34 |
CN(C)C(=O)CN(C)C(=O)c1cccc(OC(F)F)c1 | 1193943 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2] | c16cccc4c1.C2(=O)C5.O4C(F)F.CN2C.N35C.C36=O |
CCN(Cc1ccccc1)C(=O)c1ccc(N)c(N)c1 | 807281 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][Branch1][C][N][=C][Ring1][Branch2] | c15ccc(N)c(N)c1.c16ccccc1.N234.C25=O.CC3.C46 |
CCC(OC1CCCC1)C(=O)Nc1cc(F)c(OC)cc1OC | 1301203 | [C][C][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][O][C] | c17cc(F)c5cc16.CCC3C2=O.C14CCCC1.O34.N27.O5C.O6C |
COc1ccc(NC(=O)CCn2nc(C)nc2C)cc1 | 1783790 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][N][N][=C][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][C] | c14ccc5cc1.n16nc(C)nc1C.C3(=O)CC6.CO4.N35 |
Cc1noc(CCC(=O)Oc2ccc(C)c(C)c2)n1 | 1717627 | [C][C][=N][O][C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][=N][Ring2][Ring1][C] | c14ccc(C)c(C)c1.Cc1noc5n1.C5CC3=O.O34 |
O=C(CNC(=O)Nc1ccc(OC2CCCC2)cc1)NC1CC1 | 591789 | [O][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][N][N][C][C][C][Ring1][Ring1] | c19ccc7cc1.C16CCCC1.O=C3C8.C45=O.C1%10CC1.N48.N59.O67.N3%10 |
O=C(NC1CCCCC1)NC1CCCc2occc21 | 452681 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][C][C][O][C][=C][C][=Ring1][Branch1][Ring1][=Branch2] | N4C1CCCc2occc21.C15CCCCC1.O=C34.N35 |
Cn1cnc(S(=O)(=O)N2CCCC2c2cnccn2)c1 | 1030023 | [C][N][C][=N][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | Cn1cnc(S3(=O)=O)c1.N13CCCC14.c14cnccn1 |
Cc1ccc(OCC(=O)N2CCC(Cn3cccn3)CC2)cc1 | 836842 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc6cc1.N14CCC8CC1.n17cccn1.C5C4=O.O56.C78 |
CCOC(=O)Cn1c(C)cc(=O)c2cc(C)cc(C)c21 | 520872 | [C][C][O][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][Ring1][=C] | n15c(C)cc(=O)c2cc(C)cc(C)c21.C3(=O)C5.CC4.O34 |
CC(=O)NCc1ccc(-c2nc(CC(=O)N(C)C)sc2C)s1 | 752353 | [C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][=C][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][S][C][=Ring1][O][C][S][Ring1][P] | c18nc7sc1C.c16ccc8s1.C7C4=O.CC3=O.N4(C)C.N35.C56 |
O=C(Oc1cccccc1=O)c1cccc(Cl)c1 | 16153 | [O][=C][Branch1][N][O][C][=C][C][=C][C][=C][C][Ring1][#Branch1][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c13cccccc1=O.c14cccc(Cl)c1.O=C24.O23 |
CCOc1ccc(NC(=O)NC(C)(CO)C2CC2)cc1OC | 1277127 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][Ring1][C][O][C][C][C][Ring1][Ring1][C][=C][Ring1][P][O][C] | c16ccc9cc17.C8%10(C)CO.C34=O.C1%10CC1.CC5.O56.N39.N48.O7C |
CC(CNC(=O)c1cc(C2CC2)nn1C(C)(C)C)N1CCOCC1 | 534825 | [C][C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][N][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1] | c16cc8nn17.N14CCOCC1.CC4C5.C7(C)(C)C.C36=O.C18CC1.N35 |
CC(O)(CNC(=O)CN1CCCOC1=O)c1ccc(F)cc1 | 1320279 | [C][C][Branch1][C][O][Branch1][P][C][N][C][=Branch1][C][=O][C][N][C][C][C][O][C][Ring1][=Branch1][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | N14CCCOC1=O.c15ccc(F)cc1.CC5(O)C3.C2(=O)C4.N23 |
CC1CCCC(NC(=O)NCc2cn(-c3ccccc3)nn2)C1 | 1294670 | [C][C][C][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][C][Ring2][Ring1][=Branch1] | CC1CCCC7C1.c18cn9nn1.c19ccccc1.C45=O.N47.N56.C68 |
Cc1ccc2ncc(C(=O)NCC(C)(C)NS(C)(=O)=O)n2c1 | 1392037 | [C][C][C][=C][C][=N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][N][Ring1][P][C][=Ring2][Ring1][Branch1] | Cc1ccc2ncc7n2c1.C4C5(C)C.S6(C)(=O)=O.C37=O.N34.N56 |
CC(Oc1ccccc1Cl)C(=O)N1CCNC(=O)CC1 | 823104 | [C][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][Ring1][Branch2] | N12CCNC(=O)CC1.c14ccccc1Cl.CC3C2=O.O34 |
COc1ccc(-c2ccc(=O)n(CC(=O)Nc3cc(C)on3)n2)cc1 | 1773198 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C][C][=C][C][=Branch1][C][=O][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][N][=Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c18ccc(=O)n7n1.c15ccc8cc1.c16cc(C)on1.C7C4=O.CO5.N46 |
CCCc1n[nH]c(C2CN(C(=O)Cn3cncn3)CCO2)n1 | 1211384 | [C][C][C][C][=N][NH1][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][C][=N][C][=N][Ring1][Branch1][C][C][O][Ring1][=C][=N][Ring2][Ring1][Ring1] | C17CN4CCO1.c16n[nH]c7n1.n15cncn1.C4(=O)C5.CCC6 |
Cc1ccc(C(=O)NCCCNC(=O)c2ccccn2)cc1 | 1594704 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | Cc1ccc8cc1.c17ccccn1.C5CC6.C38=O.C47=O.N35.N46 |
CCc1nc2n(n1)CCCC2NC(=O)C1CCCOC1 | 1304245 | [C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][C][Ring1][=Branch1] | c15nc2n(n1)CCCC2N3.C14CCCOC1.C34=O.CC5 |
CC(=O)Nc1ccc(NC(=O)Nc2cnn(C)c2)c(C(F)(F)F)c1 | 1831279 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][Ring2] | c16ccc7c9c1.c18cnn(C)c1.C9(F)(F)F.CC3=O.C45=O.N36.N47.N58 |
O=S(=O)(c1c(F)cccc1F)N1CCC2(CC1)OCCO2 | 397561 | [O][=S][=Branch1][C][=O][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | O=S3(=O)c1c(F)cccc1F.N13CCC2(CC1)OCCO2 |
CS(=O)(=O)N1CCOC2CN(C(=O)c3cscn3)CC2C1 | 1500609 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1][C][C][Ring1][N][C][Ring1][P] | N15CCOC2CN4CC2C1.c16cscn1.CS5(=O)=O.C46=O |
CCNC(=O)c1ccc(CNC(=O)Nc2cccc(Cl)c2C)cc1 | 614413 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Ring1] | c18cccc(Cl)c1C.c19ccc%10cc1.C39=O.C45=O.CC6.N36.C7%10.N47.N58 |
CC(=O)c1cccc(S(=O)(=O)NCc2nnc3ccccn23)c1 | 175623 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c16cccc(S5(=O)=O)c1.c17nnc2ccccn12.CC6=O.N45.C47 |
NC(=O)c1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 | 363224 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Branch1] | c16ccc7cc1.N14CCN5CC1.c15ccc(F)cc1.NC6=O.C47=O |
CC(C)C(C)NC(=O)Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 | 1107177 | [C][C][Branch1][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=C] | c17cccc(S6(=O)=O)c1.CC(C)C4C.C5(C)(C)C.C23=O.N24.N37.N56 |
Cn1cc(CCC(=O)Oc2cccc(N3CCCC3=O)c2)cn1 | 750632 | [C][N][C][=C][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N][C][=N][Ring2][Ring1][=Branch1] | c15cccc7c1.Cn1cc6cn1.N17CCCC1=O.C6CC4=O.O45 |
Cc1ccc(NCC(=O)N2CCC3(CC2)OCCO3)c(F)c1 | 1385069 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Branch1][C][F][=C][Ring2][Ring1][Branch1] | N14CCC2(CC1)OCCO2.Cc1ccc6c(F)c1.C5C4=O.N56 |
CC1CCCCN1C(=O)COc1ccc(Br)cc1 | 1837987 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | CC1CCCCN12.c14ccc(Br)cc1.C2(=O)C3.O34 |
CC(=O)c1ccc(C#CCNC(=O)c2cc3ccccc3[nH]2)cc1 | 1522142 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | c17ccc(C#CC5)cc1.c16cc2ccccc2[nH]1.CC7=O.C46=O.N45 |
CCS(=O)(=O)NC1(c2ccc(F)cc2F)CCCC1 | 1910160 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][C][C][Ring1][=N] | c15ccc(F)cc1F.C135CCCC1.CCS4(=O)=O.N34 |
CN(C(=O)c1ccc(F)nc1)c1cccc2ccccc12 | 1062266 | [C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c14cccc2ccccc12.c15ccc(F)nc1.CN34.C35=O |
Cc1nnc(SC(C)c2nc(-c3cccs3)no2)n(N)c1=O | 1188415 | [C][C][=N][N][=C][Branch2][Ring1][=Branch1][S][C][Branch1][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][N][Branch1][C][N][C][Ring2][Ring1][Ring2][=O] | Cc1nnc6n(N)c1=O.c15nc7no1.c17cccs1.C45C.S46 |
Cn1c(=O)n(Cc2ncc(C(C)(C)C)o2)c2ccccc21 | 1345899 | [C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | Cn1c(=O)n3c2ccccc21.c14ncc5o1.C5(C)(C)C.C34 |
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