smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
COC(=O)[C@H]1CCCC[C@H]1CNC(=O)/C=C/c1ccc(OC)cc1 | 170,534,098 | [C][O][C][=Branch1][C][=O][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] |
CCN1CCN([C@@H](C)Cn2c(N(C)CCS(=O)(=O)CC)nnc2C(C)(C)C)CC1 | 1,547,705,252 | [C][C][N][C][C][N][Branch2][Ring2][=Branch1][C@@H1][Branch1][C][C][C][N][C][Branch1][S][N][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][=C][Ring1][=C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][O] |
Cc1nc[nH]c1CC(=O)N[C@H]1C[C@H](CNCCCC2CCCC2)C1 | 1,675,823,603 | [C][C][N][=C][NH1][C][=Ring1][Branch1][C][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][=N][C][N][C][C][C][C][C][C][C][C][Ring1][Branch1][C][Ring1][=C] |
CC(C)C[C@H](C)OCCC(=O)N[C@H]1CCN(Cc2cncs2)C1 | 1,398,291,895 | [C][C][Branch1][C][C][C][C@H1][Branch1][C][C][O][C][C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][=Branch2][C][C][=C][N][=C][S][Ring1][Branch1][C][Ring1][O] |
CO[C@H]1CNC[C@H](CNCCC2CC(F)C2)C1 | 1,950,066,184 | [C][O][C@H1][C][N][C][C@H1][Branch1][=C][C][N][C][C][C][C][C][Branch1][C][F][C][Ring1][Branch1][C][Ring1][#C] |
CNC(=O)CC(=O)N(c1ccccc1)C1CCC1 | 913,673,647 | [C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][Ring2] |
COc1ccc2[nH]cc(C(=O)N3C[C@@H]4COC[C@H](C3)[C@@H]4NC(=O)[C@H](C)C3(O)CCC3)c2c1 | 1,792,476,584 | [C][O][C][=C][C][=C][NH1][C][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][Branch1][C][O][C][C][C][Ring1][Branch1][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][=C] |
CC(C)CNCCC(F)(F)CCc1ccc(Br)cc1 | 2,109,105,691 | [C][C][Branch1][C][C][C][N][C][C][C][Branch1][C][F][Branch1][C][F][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] |
C[C@@H]1CC[C@@H](N2CCN(C)C3(CC3)C2)C[C@H]1O | 2,014,789,458 | [C][C@@H1][C][C][C@@H1][Branch2][Ring1][C][N][C][C][N][Branch1][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][C@H1][Ring1][#C][O] |
CCCNC(=O)NC[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1C | 717,113,101 | [C][C][C][N][C][=Branch1][C][=O][N][C][C@@H1][C][C@@H1][Ring1][Ring1][C@@H1][C][C@@H1][Ring1][Ring1][C] |
C=CCNC(=O)NC(=O)[C@H](C)OC(=O)CC1CCSCC1 | 762,015,551 | [C][=C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][C][S][C][C][Ring1][=Branch1] |
CNC[C@@H](C)N(C)[C@H]1CCCc2ncccc21 | 2,002,727,019 | [C][N][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C@H1][C][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] |
C[C@@H](C#N)C(=O)N[C@@H]1CCN(C(=O)C(C)(C)CN2CCOCC2)C1 | 1,372,300,157 | [C][C@@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][P] |
C[C@@H](CC[C@@H](O)c1ccc(-n2cncn2)cc1)NC(=O)OC(C)(C)C | 2,263,314,045 | [C][C@@H1][Branch2][Ring1][Branch2][C][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
NCCCC[C@H](O[C@H]1C[C@H]2CC[C@H]1C2)C(=O)O | 2,217,324,703 | [N][C][C][C][C][C@H1][Branch1][=N][O][C@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][=Branch1][C][=O][O] |
C[C@@H]1[C@H](NC[C@@H]2CNCCSC2)CC1(C)C | 1,901,801,299 | [C][C@@H1][C@H1][Branch1][N][N][C][C@@H1][C][N][C][C][S][C][Ring1][#Branch1][C][C][Ring1][=N][Branch1][C][C][C] |
C[C@H]1CCCC[C@H]1CCNC(=O)C(=O)N(C)C1Cc2ccccc2C1 | 347,868,064 | [C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2] |
CN(C)CC(C)(C)CNC(=O)C1CCN(C[C@@H](O)CO)CC1 | 929,682,787 | [C][N][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][Branch2][C][C@@H1][Branch1][C][O][C][O][C][C][Ring1][O] |
Cc1nc(N2C[C@H](O)[C@H](NC(=O)c3c(C)n[nH]c3C)C2)ccc1C#N | 1,044,112,494 | [C][C][=N][C][Branch2][Ring1][=N][N][C][C@H1][Branch1][C][O][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][C][Ring1][S][=C][C][=C][Ring2][Ring1][=Branch1][C][#N] |
Cc1nccnc1C(=O)Nc1cc([C@@H]2CCCCN2C(=O)CCc2ccc(O)nn2)[nH]n1 | 1,819,956,156 | [C][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch2][Ring1][#Branch2][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][O][N][=N][Ring1][#Branch1][NH1][N][=Ring2][Ring1][=Branch1] |
CSCC[C@H](O)CCN=c1cccc(O)[nH]1 | 1,978,927,050 | [C][S][C][C][C@H1][Branch1][C][O][C][C][N][=C][C][=C][C][=C][Branch1][C][O][NH1][Ring1][#Branch1] |
Cc1cccc(CN2CCO[C@H](CNC(=O)NCc3noc4c3CC(C)(C)CC4)C2)c1 | 1,687,346,198 | [C][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][N][C][C][O][C@H1][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][C][C][=N][O][C][=C][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][=C] |
CSc1cccc([C@@H](NC(=O)Nc2cnn(CC(F)F)c2)c2cc(F)ccc2F)c1 | 467,703,198 | [C][S][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Ring1][=Branch2][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][N] |
CCO[C@@]1(CNS(=O)(=O)c2nccnc2N)CCOC1 | 2,287,065,137 | [C][C][O][C@@][Branch2][Ring1][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][C][O][C][Ring1][P] |
CN[C@@H]1CN(C(=O)N[C@H]2C=CCC2)C(C)(C)C1 | 2,249,779,572 | [C][N][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][N][C@H1][C][=C][C][C][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring1][#C] |
CC1=C(C(=O)N2CC(NC(=O)C3(C(N)=O)CC3)C2)CCCO1 | 1,688,638,457 | [C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch1][C][Ring1][=N][C][C][C][O][Ring2][Ring1][Branch1] |
CN(C)[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccccc1CC#N | 1,646,063,401 | [C][N][Branch1][C][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][#N] |
CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)NCC1(c2ccccn2)CCC1 | 554,311,979 | [C][N][Branch2][Ring1][=C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][Ring1][#Branch2] |
CCCN(CC)C1CN(Cc2cocn2)C1 | 1,994,903,590 | [C][C][C][N][Branch1][Ring1][C][C][C][C][N][Branch1][=Branch2][C][C][=C][O][C][=N][Ring1][Branch1][C][Ring1][#Branch2] |
CCc1nc(C(=O)N(C)C2CCN(CCOC(C)C)CC2)c(C)o1 | 1,389,342,161 | [C][C][C][=N][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch1][=Branch2][C][C][O][C][Branch1][C][C][C][C][C][Ring1][N][=C][Branch1][C][C][O][Ring2][Ring1][=Branch1] |
C[C@H](O)[C@@H](CO)N[C@H]1CCC2(CCCC2)C1 | 1,982,026,106 | [C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][N][C@H1][C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][=Branch2] |
CC[C@@H](CC1CC1)NC(=O)[C@H](F)CC1CNC1 | 2,008,906,227 | [C][C][C@@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][N][C][=Branch1][C][=O][C@H1][Branch1][C][F][C][C][C][N][C][Ring1][Ring2] |
CO[C@@H]1[C@H](C)[C@@H](NC(=O)NCc2ccc(C)nc2Cl)C1(C)C | 1,680,757,641 | [C][O][C@@H1][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][Cl][C][Ring2][Ring1][C][Branch1][C][C][C] |
Cc1ccc(C(=O)O)c(OCO[C@H]2CCOC2)c1Br | 2,352,940,955 | [C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][O][O][C][O][C@H1][C][C][O][C][Ring1][Branch1][=C][Ring1][P][Br] |
C[C@@H](NC(=O)C1CCCCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCN(C)CC1 | 1,455,643,164 | [C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] |
CCCCNC(=O)CN[C@H]1CCN(C(=O)C(C)(C)CC)C[C@@H]1CC | 1,498,892,204 | [C][C][C][C][N][C][=Branch1][C][=O][C][N][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][C@@H1][Ring1][=N][C][C] |
Cc1ccc(OC(F)F)c(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N(C)C[C@H](C)C#N)c1 | 1,542,445,107 | [C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Branch2][Ring2][=Branch2][C][N][C][Branch2][Ring1][Ring1][C@H1][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][O][Ring1][#Branch2][=N][N][=C][Ring1][#C][N][Branch1][C][C][C][C@H1][Branch1][C][C][C][#N][=C][Ring2][Ring1][P] |
CC(C)NC(=O)OC(C)(C)C(=O)N1CC[C@@H](CNC(=O)[C@@H]2C=CCN2)[C@H]1c1cccnc1 | 1,808,220,296 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C@@H1][C][=C][C][N][Ring1][Branch1][C@H1][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CN(C[C@@H]1CC2(CC2)CN1)C[C@H]1CCCO1 | 1,903,223,125 | [C][N][Branch1][#C][C][C@@H1][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][N][Ring1][#Branch1][C][C@H1][C][C][C][O][Ring1][Branch1] |
C[C@@H](N(C)c1ccnc(CN)c1)C(C)(C)O | 394,970,960 | [C][C@@H1][Branch1][P][N][Branch1][C][C][C][=C][C][=N][C][Branch1][Ring1][C][N][=C][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][O] |
C[C@@H]1CCOCC[C@]1(O)C(=O)c1ccccn1 | 2,000,999,891 | [C][C@@H1][C][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1] |
CN(C(=O)c1cnns1)C1CC(NCCCCc2ccccc2)C1 | 1,734,591,071 | [C][N][Branch1][N][C][=Branch1][C][=O][C][=C][N][=N][S][Ring1][Branch1][C][C][C][Branch1][=C][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C] |
Cc1nc(N2CCCN(C(=O)c3ccccc3)CC2)c2cc[nH]c2n1 | 80,946,393 | [C][C][=N][C][Branch2][Ring1][Branch2][N][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][=C][C][=C][NH1][C][Ring1][Branch1][=N][Ring2][Ring1][Branch2] |
COc1cnc(NC[C@H](N)C(C)(C)C)nc1 | 1,900,317,213 | [C][O][C][=C][N][=C][Branch1][#C][N][C][C@H1][Branch1][C][N][C][Branch1][C][C][Branch1][C][C][C][N][=C][Ring1][=C] |
CC[C@@H](O)C(=O)N1CCC(N2CCC(NC(=O)c3cc(-c4ccccn4)[nH]n3)CC2)CC1 | 1,835,956,757 | [C][C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][Ring1][N][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][NH1][N][=Ring1][O][C][C][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][#Branch2] |
COCCCOCC(=O)OC[C@@H]1CCN(c2ccccc2Cl)C1 | 811,128,403 | [C][O][C][C][C][O][C][C][=Branch1][C][=O][O][C][C@@H1][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][N] |
CC[C@@H](N)C(=O)O[C@H]1CCC[C@@H](OC)C1 | 84,199,600 | [C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C][C@@H1][Branch1][Ring1][O][C][C][Ring1][Branch2] |
Cc1ncnc(O[C@@H](C(C)C)[C@@H](C)N)c1C | 1,995,063,508 | [C][C][=N][C][=N][C][Branch1][#C][O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C@@H1][Branch1][C][C][N][=C][Ring1][=C][C] |
C[C@H]1CN(CN2C(=O)[C@@H]3CCC[C@@H]32)[C@H](C)CN1Cc1ccccc1 | 840,035,873 | [C][C@H1][C][N][Branch1][S][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C@@H1][Ring1][Branch1][Ring1][Branch2][C@H1][Branch1][C][C][C][N][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCOCC(=O)N[C@H]1CCCN(C(=O)[C@@H]2COCCO2)C1 | 1,385,482,967 | [C][C][O][C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C@@H1][C][O][C][C][O][Ring1][=Branch1][C][Ring1][=C] |
C[C@]12COC[C@@]1(C)CN(C[C@@H](N)CC(F)F)C2 | 903,933,403 | [C][C@][C][O][C][C@@][Ring1][Branch1][Branch1][C][C][C][N][Branch1][N][C][C@@H1][Branch1][C][N][C][C][Branch1][C][F][F][C][Ring1][S] |
c1nc(O[C@H]2CCNC23CCC3)c2cc[nH]c2n1 | 1,914,274,125 | [C][=N][C][Branch1][=C][O][C@H1][C][C][N][C][Ring1][Branch1][C][C][C][Ring1][Ring2][=C][C][=C][NH1][C][Ring1][Branch1][=N][Ring2][Ring1][C] |
CCOCCN1CC(OC(=O)/C(C)=C/c2ccc(OC)c(F)c2)C1 | 802,773,863 | [C][C][O][C][C][N][C][C][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][/C][Branch1][C][C][=C][/C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring1] |
COC[C@](C)(N)CNC[C@H](C)C1CCC1 | 692,155,373 | [C][O][C][C@][Branch1][C][C][Branch1][C][N][C][N][C][C@H1][Branch1][C][C][C][C][C][C][Ring1][Ring2] |
CCc1cc(Br)ccc1[C@H](NN)[C@@]12COC[C@@H]1C2(F)F | 2,237,519,391 | [C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C@H1][Branch1][Ring1][N][N][C@@][C][O][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1][Branch1][C][F][F] |
CN(CCC1CC1)C[C@@]12CCNC[C@@H]1C2 | 1,958,944,018 | [C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring1][C][C@@][C][C][N][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch1] |
COCCOC[C@@H]1CCN(c2nnc(Cn3nc(C)cc3C)n2CC2CC(C)(C)C2)C1 | 1,316,259,010 | [C][O][C][C][O][C][C@@H1][C][C][N][Branch2][Ring2][Ring1][C][=N][N][=C][Branch1][=N][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][Ring1][=N][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2] |
O=C(NC[C@H]1CC[C@@H](C2CC2)O1)Nc1ccccc1N1CCCC1=O | 929,438,912 | [O][=C][Branch1][P][N][C][C@H1][C][C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][=O] |
COC(=O)Nc1ccc(NC(=O)/C=C\c2cncc(O)c2)cc1F | 493,261,746 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][/C][=C][\C][=C][N][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][F] |
Cc1cccc(NCC(=O)NCc2ccco2)n1 | 114,184,813 | [C][C][=C][C][=C][C][Branch1][S][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][P] |
CN(CCCN(C)C(=O)[C@H]1CCNC(=O)CC1)CCCC(C)(C)C | 1,376,959,344 | [C][N][Branch2][Ring1][Branch2][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][N][C][=Branch1][C][=O][C][C][Ring1][Branch2][C][C][C][C][Branch1][C][C][Branch1][C][C][C] |
CC(C)(C)OC(=O)N1CCCC[C@@H]1CCNC[C@@H]1CC(F)(F)CN1 | 2,020,826,267 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][N][C][C@@H1][C][C][Branch1][C][F][Branch1][C][F][C][N][Ring1][#Branch1] |
O=C1c2ccc(O)cc2O[C@@]2(c3ccccc3CSc3ccccc32)[C@H]1c1ccc(F)cc1 | 587,371,387 | [O][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C@@][Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C@H1][Ring2][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
CCN(Cc1ccc(F)cc1)c1nnc(-c2cccn2C)n1CC(=O)NCc1ccco1 | 1,728,430,802 | [C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][Ring1][Branch1][C][N][Ring1][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] |
Cc1ncnc([C@H](O)[C@@]23COC[C@H]2C3)c1C | 1,995,058,616 | [C][C][=N][C][=N][C][Branch1][#C][C@H1][Branch1][C][O][C@@][C][O][C][C@H1][Ring1][Branch1][C][Ring1][=Branch1][=C][Ring1][=C][C] |
C#Cc1cccc(NC(=O)CNC(=O)C2=C(C)OCCS2(=O)=O)c1 | 280,956,303 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][C][S][Ring1][#Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring1][=Branch1] |
CCn1nc(C)cc1[C@]1(N)CCOC[C@@H]1F | 1,987,234,212 | [C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C@][Branch1][C][N][C][C][O][C][C@@H1][Ring1][#Branch1][F] |
N[C@@H]1CCC[C@H]1[C@@H](O)c1cnn(CC2CC2)c1 | 1,906,162,649 | [N][C@@H1][C][C][C][C@H1][Ring1][Branch1][C@@H1][Branch1][C][O][C][C][=N][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Ring1][=Branch2] |
CN(C)c1ccc([C@@H]2Nc3ccc(S(=O)(=O)N(C)c4ccccc4)cc3[C@H]3C=CC[C@H]32)cc1 | 13,644,037 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][O][C@@H1][N][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][C@H1][C][=C][C][C@H1][Ring1][Branch1][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C] |
CCC(CC)(NC(=O)C[C@H]1CNCCS1(=O)=O)C(=O)O | 725,013,043 | [C][C][C][Branch1][Ring1][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C@H1][C][N][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][C][=Branch1][C][=O][O] |
C[C@H]1Cc2ccccc2[C@@]1(CO)NCCN(C)C | 2,065,701,859 | [C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Ring1][=Branch2][Branch1][Ring1][C][O][N][C][C][N][Branch1][C][C][C] |
COC(=O)c1cc(Cl)ccc1OC(=O)[C@H]1CSCCS1 | 917,806,720 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C@H1][C][S][C][C][S][Ring1][=Branch1] |
CC[C@@H]1OCC[C@H]1C(=O)NC1(CCO)CN([C@H](C)C(N)=O)C1 | 1,425,108,268 | [C][C][C@@H1][O][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][O][C][N][Branch1][#Branch2][C@H1][Branch1][C][C][C][Branch1][C][N][=O][C][Ring1][N] |
CCC(CC)(NC(=O)OC(C)(C)C)[C@@H](N)Cc1ncnn1C(C)C | 407,444,943 | [C][C][C][Branch1][Ring1][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][N][C][C][=N][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C] |
C[C@@H](NC(=O)Cc1ccc2ncccc2c1)c1ccc2ccccc2c1 | 1,859,528,382 | [C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] |
CCc1onc(C)c1CNC[C@@](C)(NC(=O)c1c[nH]cc1C)C1CC1 | 1,367,232,721 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][N][C][C@@][Branch1][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][Ring1][Branch1][C][C][C][C][Ring1][Ring1] |
C=CCN1CC[C@@H](N2CCCN(C(=O)/C(C)=C\CC)CC2)C1=O | 1,195,100,623 | [C][=C][C][N][C][C][C@@H1][Branch2][Ring1][#Branch1][N][C][C][C][N][Branch1][N][C][=Branch1][C][=O][/C][Branch1][C][C][=C][\C][C][C][C][Ring1][=C][C][Ring2][Ring1][Ring1][=O] |
Cc1ccc(C(=O)NC[C@@H](C)CN=c2cc[nH]cc2C#N)nc1C | 1,104,137,033 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][N][=C][C][=C][NH1][C][=C][Ring1][=Branch1][C][#N][N][=C][Ring2][Ring1][=Branch1][C] |
OC[C@@H](Nc1ccnc(F)c1)C(F)(F)F | 1,928,874,334 | [O][C][C@@H1][Branch1][=N][N][C][=C][C][=N][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F] |
C[C@H](c1ncnc(Cl)c1F)N1CCC(Nc2ncccc2C(=O)Nc2cccc(Cl)c2)CC1 | 95,605,590 | [C][C@H1][Branch1][=N][C][=N][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][N][C][C][C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch1] |
N[C@@H](CS(=O)(=O)NCC1CCC2(CC1)OCCO2)C(=O)O | 2,030,319,239 | [N][C@@H1][Branch2][Ring1][O][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=Branch1][C][=O][O] |
CC[C@H](C)[C@](C)(O)[C@@H](N)c1ccn(CC)n1 | 2,243,942,477 | [C][C][C@H1][Branch1][C][C][C@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=C][N][Branch1][Ring1][C][C][N][=Ring1][#Branch1] |
O=C(Nc1cccc(CNC(=O)[C@H]2C[C@H]2c2ccccc2OC(F)(F)F)c1)C1CCCC1 | 303,843,021 | [O][=C][Branch2][Ring2][#Branch2][N][C][=C][C][=C][C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][Branch2][C][C][C][C][C][Ring1][Branch1] |
C[C@H]1CN(c2nc3ccc(N)cc3[nH]2)C[C@@H](C)N1C(=O)OC(C)(C)C | 2,044,740,466 | [C][C@H1][C][N][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][C@@H1][Branch1][C][C][N][Ring1][P][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
O=C(CC1=CCNCC1)N1CCCCCO1 | 1,972,229,454 | [O][=C][Branch1][#Branch2][C][C][=C][C][N][C][C][Ring1][=Branch1][N][C][C][C][C][C][O][Ring1][#Branch1] |
CCN(Cc1cccc(F)c1)C(=O)Cn1ccc(Br)n1 | 767,936,964 | [C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][C][Br][=N][Ring1][=Branch1] |
COCC(=O)NNC(=S)Nc1ccc([N+](=O)[O-])cc1 | 6,568,946 | [C][O][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2] |
CC(C)CC[C@@H](C[C@H]1CCCO1)NN | 97,488,761 | [C][C][Branch1][C][C][C][C][C@@H1][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][N][N] |
CC(C(=O)NCC1CN(C(=O)[C@]2(C)C[C@H]3CC[C@H]2C3)C1)=C1CCC1 | 1,738,048,779 | [C][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@][Branch1][C][C][C][C@H1][C][C][C@H1][Ring1][#Branch1][C][Ring1][Branch1][C][Ring1][=C][=C][C][C][C][Ring1][Ring2] |
CC[C@@H]1NCC[C@H]1CNCC(F)(F)C(F)F | 690,933,727 | [C][C][C@@H1][N][C][C][C@H1][Ring1][Branch1][C][N][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F] |
CNCCCN(C)C(=O)C1(c2cccc(OC(F)(F)F)c2)CC1 | 653,164,190 | [C][N][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][C][Ring1][=C] |
CCOC(=O)N[C@@H]1CCCN(c2nnc(CC)n2C[C@H](c2ccc(C)cc2)N(C)C)C1 | 1,314,036,438 | [C][C][O][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch2][Ring1][S][C][=N][N][=C][Branch1][Ring1][C][C][N][Ring1][#Branch1][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][C][Ring2][Ring1][=Branch2] |
C[C@H](C(=O)NC1CC1)N1CCN(C(=O)NC[C@H](c2cccs2)N2CCN(C)CC2)CC1 | 524,721,876 | [C][C@H1][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][N][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch1] |
COCC1(NC(=O)c2csc(-c3cnccn3)n2)CCCCC1 | 621,020,551 | [C][O][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][Ring1][O][C][C][C][C][C][Ring2][Ring1][Ring2] |
CCNCCCN(C)[C@H]1CC2(CCC2)[C@@H]1OC | 2,025,885,953 | [C][C][N][C][C][C][N][Branch1][C][C][C@H1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C@@H1][Ring1][#Branch1][O][C] |
CC1CCN(CC(=O)N2CCN(C(=O)OCc3ccccc3)[C@]3(CCN(C(=O)CCC#N)C3)C2)CC1 | 1,828,569,071 | [C][C][C][C][N][Branch2][Ring2][P][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Branch1][P][C][C][N][Branch1][=Branch2][C][=Branch1][C][=O][C][C][C][#N][C][Ring1][O][C][Ring2][Ring1][#Branch2][C][C][Ring2][Ring2][Ring1] |
CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)COC(=O)[C@@](C)(O)Cc2ccccc2)C1=O | 745,146,514 | [C][C][C@@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=N][=O] |
C[C@@H](Cc1ccco1)C(=O)NC[C@@H]1CCN1C(=O)CCC(F)(F)F | 1,378,428,445 | [C][C@@H1][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][Branch1][C][F][Branch1][C][F][F] |
Nc1ccccc1-c1csc(-c2ccc(Br)cc2F)n1 | 125,113,170 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][C][Branch1][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][=N][Ring1][=N] |
CC(C)C(C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C | 2,356,423,466 | [C][C][Branch1][C][C][C][Branch2][Ring2][O][C][=C][C@H1][Branch1][C][C][C@@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C][C][Branch1][C][C][C] |