smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C=C/C(C)=C/CC(=O)N[C@H](CNC(=O)[C@H]1CCOC1)C1CCCCC1 | 1,582,871,341 | [C][=C][/C][Branch1][C][C][=C][/C][C][=Branch1][C][=O][N][C@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C@H1][C][C][O][C][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1] |
CC(C)c1ccc(-c2nc(C(=O)O[C@@H](C)[C@H]3CCOC3)cs2)cc1 | 175,264,969 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][C][Branch1][P][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C@H1][C][C][O][C][Ring1][Branch1][=C][S][Ring1][#C][C][=C][Ring2][Ring1][Branch1] |
COC(=O)[C@H]1CCCN1c1snc(N)c1C | 1,987,117,728 | [C][O][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][C][S][N][=C][Branch1][C][N][C][=Ring1][=Branch1][C] |
COc1ccc2c(c1)N(CN1CCC[C@@H](NS(=O)(=O)c3cccc(F)c3)C1)C(=O)C2=O | 729,468,531 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Ring1][S][C][N][C][C][C][C@@H1][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][P][C][=Branch1][C][=O][C][Ring2][Ring1][=Branch2][=O] |
CC(C)(C)OC(=O)N1C[C@@H]2OCC[C@]2([C@@H](N)C[C@@H]2[C@H]3CCC[C@H]32)C1 | 2,253,316,525 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][O][C][C][C@][Ring1][Branch1][Branch1][S][C@@H1][Branch1][C][N][C][C@@H1][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][=Branch1][C][Ring1][P] |
CC[C@@H]1C[C@@H](N(C)[C@]2(C(=O)O)CCN(Cc3ccccc3)C2)CCO1 | 2,322,230,014 | [C][C][C@@H1][C][C@@H1][Branch2][Ring1][=C][N][Branch1][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][C][O][Ring2][Ring1][#Branch1] |
O=C(O)CC[C@H]1CCCN1C[C@H]1C[C@@H]1CF | 1,989,246,812 | [O][=C][Branch1][C][O][C][C][C@H1][C][C][C][N][Ring1][Branch1][C][C@H1][C][C@@H1][Ring1][Ring1][C][F] |
CC(C)[C@H]1CC[C@@H](C)C[C@H]1N=c1[nH]n(C(C)C)cc1Br | 2,366,841,410 | [C][C][Branch1][C][C][C@H1][C][C][C@@H1][Branch1][C][C][C][C@H1][Ring1][#Branch1][N][=C][NH1][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][Branch2][Br] |
CC[C@H](CC#N)NC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCN1C | 821,955,639 | [C][C][C@H1][Branch1][Ring2][C][C][#N][N][C][=Branch1][C][=O][C@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Ring1][=N][C] |
COc1sccc1[C@H](O)[C@@H]1CNC[C@H]1F | 1,893,967,380 | [C][O][C][S][C][=C][C][=Ring1][Branch1][C@H1][Branch1][C][O][C@@H1][C][N][C][C@H1][Ring1][Branch1][F] |
C=C(C)C[C@H](NC(C)=O)C(=O)NC[C@@H]1CN(CCF)CCCO1 | 1,150,410,815 | [C][=C][Branch1][C][C][C][C@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][Ring2][C][C][F][C][C][C][O][Ring1][#Branch2] |
CCSCC[C@H](C)NC(=O)/C=C/C(C)(C)N | 1,938,907,499 | [C][C][S][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][/C][=C][/C][Branch1][C][C][Branch1][C][C][N] |
CC(C)(C)NC(=O)NC1(C)CCC(O)CC1 | 1,924,745,028 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Branch1][C][O][C][C][Ring1][Branch2] |
COc1cccc(Nc2cc(C)nc(Nc3cccc(C)c3C)n2)c1 | 243,277,086 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=C][C][Branch1][C][C][=N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=N][Ring1][S][=C][Ring2][Ring1][#Branch1] |
CC1(CNc2cc(-n3cncn3)ncn2)CCC1 | 2,040,431,721 | [C][C][Branch2][Ring1][Ring2][C][N][C][=C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][=N][C][=N][Ring1][O][C][C][C][Ring1][P] |
C[C@@H](CNC(=O)C[C@@H]1CCCO1)N(C)C(=O)C1(C)CCCCCC1 | 1,380,647,730 | [C][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][C@@H1][C][C][C][O][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][C][C][C][Ring1][Branch2] |
CC[C@H](NC(=O)C(=O)N(CC(C)C)CC(C)C)[C@@H]1CCCCO1 | 656,349,465 | [C][C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C@@H1][C][C][C][C][O][Ring1][=Branch1] |
CO[C@H](C)C(=O)NC1(CN[C@H]2CCN(C)C2=O)CCOCC1 | 1,422,004,217 | [C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=C][C][N][C@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][C][O][C][C][Ring1][#C] |
Cc1cnn(CC(=O)N2CC[C@@H](Nc3ccc(C#N)cn3)C2)c1 | 1,056,580,874 | [C][C][C][=N][N][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][Ring1][=C][C][=Ring2][Ring1][=Branch1] |
C[C@@H]1C[C@@H](C)[C@@H](C(=O)NNc2ccc([N+](=O)[O-])cc2Cl)O1 | 282,293,808 | [C][C@@H1][C][C@@H1][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Cl][O][Ring2][Ring1][Ring2] |
CCOC(=O)c1c(NC(=O)C(=O)N2C[C@@H](N3CCOCC3)C[C@@H]2C)sc2c1CCC2 | 588,703,731 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C@@H1][Ring1][O][C][S][C][=C][Ring2][Ring1][=Branch1][C][C][C][Ring1][Branch1] |
CC(=O)N(C)CCN[C@@H]1C[C@@]1(C)C(C)C | 1,958,747,560 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C@@H1][C][C@@][Ring1][Ring1][Branch1][C][C][C][Branch1][C][C][C] |
CCC(CC)(CO)CNCCCOCCOC | 161,352,508 | [C][C][C][Branch1][Ring1][C][C][Branch1][Ring1][C][O][C][N][C][C][C][O][C][C][O][C] |
C#CCN1C[C@H](O)[C@@H](N(C)C(=O)[C@H]2CC(=O)N(C(CC)CC)C2)C1 | 1,047,398,224 | [C][#C][C][N][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][N][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][Branch1][Ring1][C][C][C][C][C][Ring1][O][C][Ring2][Ring1][Branch1] |
Cc1nc(CC(=O)N2CC[C@H]3CO[C@@H](CNC(=O)Cc4ccc(C#N)cc4)[C@H]3C2)c(C)s1 | 1,783,604,575 | [C][C][=N][C][Branch2][Ring2][O][C][C][=Branch1][C][=O][N][C][C][C@H1][C][O][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C@H1][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=C][Branch1][C][C][S][Ring2][Ring1][#C] |
COCCOCC(=O)N1CC[C@@H]1CNC(=O)c1conc1C | 1,505,859,753 | [C][O][C][C][O][C][C][=Branch1][C][=O][N][C][C][C@@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][O][N][=C][Ring1][Branch1][C] |
CCN[C@@H](COC[C@H](C)C1CC1)C(=O)OCC | 1,940,767,465 | [C][C][N][C@@H1][Branch1][=N][C][O][C][C@H1][Branch1][C][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][O][C][C] |
C#C[C@]1(C)CCCN1c1nnc([C@H](C)NS(C)(=O)=O)n1CC[C@H](OC)C(F)(F)F | 1,359,063,985 | [C][#C][C@][Branch1][C][C][C][C][C][N][Ring1][=Branch1][C][=N][N][=C][Branch1][=C][C@H1][Branch1][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][N][Ring1][N][C][C][C@H1][Branch1][Ring1][O][C][C][Branch1][C][F][Branch1][C][F][F] |
COc1cc(NC(=O)C(=O)N(C)Cc2cscn2)c(C(=O)N2CCCC2)cc1OC | 516,346,186 | [C][O][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][S][C][=N][Ring1][Branch1][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch2][O][C] |
CC(C)=CC(=O)N1CCC[C@H]1CNC1CC1 | 1,936,693,418 | [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][C][C][Ring1][Ring1] |
COCCN(CC=C[C@H](C)N)C1CCCC1 | 1,980,757,684 | [C][O][C][C][N][Branch1][=Branch2][C][C][=C][C@H1][Branch1][C][C][N][C][C][C][C][C][Ring1][Branch1] |
C[C@@H]1CCC[C@@](O)([C@@]2(C(=O)O)CCCN2)C1 | 1,978,772,013 | [C][C@@H1][C][C][C][C@@][Branch1][C][O][Branch1][#C][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][N][Ring1][Branch2][C][Ring1][#C] |
CCOc1c(F)cccc1C(=O)N[C@H]1CC2(CN(C(=O)OC(C)(C)C)C2)n2ccnc21 | 1,304,038,778 | [C][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][C][C][Branch2][Ring1][Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O][N][C][=C][N][=C][Ring1][Branch1][Ring2][Ring1][C] |
O[C@H]1CCc2cnc(C[C@@H]3CCSC3)n2C1 | 258,033,002 | [O][C@H1][C][C][C][=C][N][=C][Branch1][=Branch2][C][C@@H1][C][C][S][C][Ring1][Branch1][N][Ring1][O][C][Ring1][#C] |
CCC(CC)[C@@H](CCn1c([C@@H]2CCCOC2)nnc1N1CCN(C(=O)C(C)C)CC1)OC | 1,743,981,510 | [C][C][C][Branch1][Ring1][C][C][C@@H1][Branch2][Ring2][#Branch1][C][C][N][C][Branch1][=Branch2][C@@H1][C][C][C][O][C][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Ring1][O][O][C] |
O=C1CCc2cc(S(=O)(=O)N[C@@H](c3ccccc3)C3(CO)CCC3)cc3c2N1CCC3 | 432,270,925 | [O][=C][C][C][C][=C][C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][O][C][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][#Branch1][N][Ring2][Ring1][O][C][C][C][Ring1][=Branch1] |
CC(C)(C)OC(=O)N1CCC(N2C(=O)N[C@@H]3CN(C(=O)c4cncnc4)CC[C@H]32)CC1 | 1,451,446,114 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][N][=C][Ring1][=Branch1][C][C][C@H1][Ring1][=C][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2] |
Cc1ccc2c(CC(=O)N[C@H](CO)C[C@H](O)C(C)(C)C)coc2c1C | 285,949,876 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][=C][O][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1][C] |
CN(C)C(=O)c1ccc(S(=O)(=O)NCC(C)(C)C#N)cc1 | 344,897,262 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][#N][C][=C][Ring1][S] |
CN(CCC1(N)CC1)Cc1cnc2n1CCC2 | 719,354,059 | [C][N][Branch1][O][C][C][C][Branch1][C][N][C][C][Ring1][Ring2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1] |
C=CCOCCN1CCO[C@@H]2CCN(C(=O)CCc3cnc[nH]3)C[C@H]21 | 1,177,023,922 | [C][=C][C][O][C][C][N][C][C][O][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][=C][N][=C][NH1][Ring1][Branch1][C][C@H1][Ring1][#C][Ring2][Ring1][Ring1] |
Cc1nnn(C)c1[C@H](O)Cc1cc(Br)ccc1Cl | 2,047,994,165 | [C][C][N][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C@H1][Branch1][C][O][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Cl] |
C[C@@H](NC[C@@H]1NCC1(C)C)C(=O)OC(C)(C)C | 2,299,174,071 | [C][C@@H1][Branch1][=N][N][C][C@@H1][N][C][C][Ring1][Ring2][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
Cc1nc(CCCC(=O)N(C)[C@@H](C)CNC/C=C/Cl)cs1 | 1,319,460,264 | [C][C][=N][C][Branch2][Ring1][=Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][N][C][/C][=C][/Cl][=C][S][Ring2][Ring1][Ring2] |
CC[C@H]1CC[C@H](CNC(=O)C(C)(C)NC)O1 | 1,993,536,295 | [C][C][C@H1][C][C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][O][Ring1][=C] |
CC(C)CNC(=O)N(C)[C@H]1COC[C@H]1F | 1,889,097,013 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][O][C][C@H1][Ring1][Branch1][F] |
CS[C@H](C1CC1)[C@H](O)c1ccnc2nccn12 | 2,215,485,763 | [C][S][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@H1][Branch1][C][O][C][=C][C][=N][C][=N][C][=C][N][Ring1][=Branch2][Ring1][Branch1] |
C[C@@H]1C[C@@H](OCCN2CCC(F)(F)CC2)CN1 | 1,945,477,149 | [C][C@@H1][C][C@@H1][Branch2][Ring1][C][O][C][C][N][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][C][N][Ring1][S] |
CCC[C@H](C)C(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)CCc1cccnc1 | 1,446,401,368 | [C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CCNC[C@@](C)(O)c1cccc(CC)n1 | 1,975,110,744 | [C][C][N][C][C@@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][Branch1][Ring1][C][C][=N][Ring1][Branch2] |
CNC(=O)CCCN(C)C(=O)c1ccc(OC)c(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)c1 | 511,192,429 | [C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][Ring1] |
COC(OC)[C@@H](C)N(C)[C@H]1CCCCC1=O | 1,978,872,953 | [C][O][C][Branch1][Ring1][O][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C@H1][C][C][C][C][C][Ring1][=Branch1][=O] |
O=C(Cc1ccccc1O)N1CCO[C@@]2(CCN(C(=O)c3cc(-c4ccccn4)[nH]n3)C2)C1 | 1,779,631,868 | [O][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][C][C][O][C@@][Branch2][Ring1][S][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][NH1][N][=Ring1][O][C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1] |
C[C@H](N)Cc1cccc(Br)c1N1CCN(C)[C@@H]2CC[C@@H]21 | 2,168,369,922 | [C][C@H1][Branch1][C][N][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][C][C][N][Branch1][C][C][C@@H1][C][C][C@@H1][Ring1][Ring2][Ring1][=Branch2] |
Cc1noc(C)c1C(=O)Nc1ccc(C2(NC(=O)c3cc(C(C)(C)C)oc3C)CCC2)cc1 | 1,787,328,668 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][P][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][C][=Ring1][=Branch2][C][C][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1] |
COCCCC[C@H](N)[C@H](O)[C@]12CCC[C@H]1C2 | 1,988,928,174 | [C][O][C][C][C][C][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C@][C][C][C][C@H1][Ring1][Branch1][C][Ring1][=Branch1] |
O=C(O)[C@@H]1CN(CC[C@@]23CCC[C@H]2C3)CCO1 | 2,010,983,661 | [O][=C][Branch1][C][O][C@@H1][C][N][Branch1][=N][C][C][C@@][C][C][C][C@H1][Ring1][Branch1][C][Ring1][=Branch1][C][C][O][Ring1][=C] |
O=C(N[C@H]1CCCNC1=O)c1cccc(Nc2nn[nH]n2)c1 | 1,363,016,330 | [O][=C][Branch1][O][N][C@H1][C][C][C][N][C][Ring1][=Branch1][=O][C][=C][C][=C][C][Branch1][=Branch2][N][C][N][=N][NH1][N][=Ring1][Branch1][=C][Ring1][N] |
C=CCOCCN1C(=O)N[C@@H]([C@H](O)c2ccc(Cl)cc2)C1=O | 924,735,142 | [C][=C][C][O][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][#C][=O] |
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Oc4ccc(C(F)(F)F)cc4[N+](=O)[O-])c(OC)c3)c(=O)n2[C@H]1c1ccccc1 | 8,401,049 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][S][/C][=Branch2][Ring2][#Branch2][=C][\C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N+1][=Branch1][C][=O][O-1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1][C][=Br... |
CC(C)[C@@H](C)[C@@H](C)C(=O)C1CCCN(C(=O)OC(C)(C)C)CCC1 | 2,301,904,055 | [C][C][Branch1][C][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][#C] |
CC(C)(C)OC(=O)CN1CCC[C@H](C(=O)N[C@@](C)(c2ccccc2)C(F)(F)F)C1=O | 1,525,993,211 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][N][C][C][C][C@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@@][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Branch1][=O] |
Cc1cccnc1CNC(=O)C1CC(N(C)C(=O)OC(C)(C)C)C1 | 859,224,247 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][C][Branch2][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N] |
C[C@H]1CN(CC#N)CC[C@@H]1NC(=O)c1cc2c([nH]1)CCCC2 | 944,034,294 | [C][C@H1][C][N][Branch1][Ring2][C][C][#N][C][C][C@@H1][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][C][C][C][Ring1][#Branch1] |
COc1ccc(-c2ncc([C@H](C)N)[nH]2)c(C)n1 | 1,950,896,107 | [C][O][C][=C][C][=C][Branch1][#C][C][=N][C][=C][Branch1][=Branch1][C@H1][Branch1][C][C][N][NH1][Ring1][Branch2][C][Branch1][C][C][=N][Ring1][#C] |
NC(=O)c1ccc(C(=O)NC[C@@H]2CCN(C(=O)c3cc[n+]([O-])cc3)[C@@H]2c2cccnc2)cc1 | 1,813,737,268 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=N+1][Branch1][C][O-1][C][=C][Ring1][#Branch1][C@@H1][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=C] |
CCN(CCC(=O)O)C[C@H]1O[C@H]2CC[C@H]1C2 | 1,905,117,736 | [C][C][N][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][C@H1][O][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1] |
C[C@@H]1OC[C@H](N2C[C@H]3C[C@@H](N)C[C@H]2C3)[C@@H]1C | 1,936,014,908 | [C][C@@H1][O][C][C@H1][Branch1][S][N][C][C@H1][C][C@@H1][Branch1][C][N][C][C@H1][Ring1][Branch2][C][Ring1][#Branch1][C@@H1][Ring1][=C][C] |
CS[C@@H](C)C(=O)N[C@@H](CNC(=O)c1ccc(C(F)F)o1)C(C)C | 1,532,808,444 | [C][S][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][O][Ring1][Branch2][C][Branch1][C][C][C] |
CN1CCC[C@@H](CNC(=O)C(=O)NCCCc2c[nH]c3ccccc23)[C@@H]1c1cccs1 | 553,961,032 | [C][N][C][C][C][C@@H1][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@H1][Ring2][Ring1][=Branch2][C][=C][C][=C][S][Ring1][Branch1] |
CCOC(=O)[C@@H]1C[C@@H]1CNCCC(C)(C)F | 1,936,085,389 | [C][C][O][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][N][C][C][C][Branch1][C][C][Branch1][C][C][F] |
N#CC1(CCCCN2CCS(=O)(=O)C[C@H]2C(=O)O)CCC1 | 903,702,212 | [N][#C][C][Branch2][Ring1][Branch2][C][C][C][C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][C][Ring2][Ring1][Ring1] |
C[C@H](CCNCC[C@@H]1CCOC1)NC(=O)Cc1ccc2c(c1)CCC2 | 1,668,304,539 | [C][C@H1][Branch1][=N][C][C][N][C][C][C@@H1][C][C][O][C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] |
C[C@@H](C(=O)NCCCNC(=O)c1cccc2nccnc12)C(C)(C)C | 1,703,399,313 | [C][C@@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] |
CO[C@H](c1nc(C)c(CCBr)c(O)n1)C1CCOCC1 | 2,187,361,772 | [C][O][C@H1][Branch2][Ring1][Ring2][C][=N][C][Branch1][C][C][=C][Branch1][Ring2][C][C][Br][C][Branch1][C][O][=N][Ring1][O][C][C][C][O][C][C][Ring1][=Branch1] |
CCN[C@@H](C[C@H](C)NC(=O)OC(C)(C)C)c1ccn2nccc2n1 | 2,253,054,344 | [C][C][N][C@@H1][Branch2][Ring1][Ring2][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][=C][N][N][=C][C][=C][Ring1][Branch1][N][=Ring1][=Branch2] |
CCOC1([C@H](NN)C2[C@@H]3CCCC[C@@H]23)CC1 | 1,979,428,114 | [C][C][O][C][Branch1][P][C@H1][Branch1][Ring1][N][N][C][C@@H1][C][C][C][C][C@@H1][Ring1][#Branch1][Ring1][=Branch1][C][C][Ring1][=N] |
C[C@@H]1CN(Cc2ccccc2C(=O)N(C)C)C[C@H](CC(F)(F)F)O1 | 668,769,708 | [C][C@@H1][C][N][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C@H1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][O][Ring2][Ring1][#Branch1] |
C1CCC([C@@H]2CCN2C[C@H]2CC23CNC3)C1 | 1,914,724,902 | [C][C][C][C][Branch2][Ring1][C][C@@H1][C][C][N][Ring1][Ring2][C][C@H1][C][C][Ring1][Ring1][C][N][C][Ring1][Ring2][C][Ring1][S] |
CS[C@@H]1CCC[C@H](NC(=O)C2(c3cccc(F)c3)CCCCC2)C1 | 1,265,191,017 | [C][S][C@@H1][C][C][C][C@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][=N][C][Ring2][Ring1][=Branch1] |
CNS(=O)(=O)c1cccc(NC(=O)[C@H](C)NC(=O)[C@@H](Oc2ccccc2)C(C)(C)O)c1 | 1,565,628,318 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][O][=C][Ring2][Ring1][#Branch2] |
COC1(CC(=O)N2C[C@H]3CC[C@H]2CN3Cc2cccnc2C)CCC1 | 1,425,262,712 | [C][O][C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][N][Ring1][=Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][C][Ring2][Ring1][#Branch1] |
CN([C@H]1CN(C2CC2)C[C@@H]1O)[C@@H]1CCN(S(C)(=O)=O)C1 | 2,156,857,043 | [C][N][Branch1][S][C@H1][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C@@H1][Ring1][Branch2][O][C@@H1][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][=Branch2] |
N[C@@H](CC(=O)NC1CCC=CCC1)C(F)F | 724,741,276 | [N][C@@H1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][C][Ring1][#Branch1][C][Branch1][C][F][F] |
Cc1sc(C(=O)N2CC[C@@H](O)[C@@H](C)C2)c(C)c1Br | 2,218,969,287 | [C][C][S][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][=C][Branch1][C][C][C][=Ring1][S][Br] |
C[C@@H]1SCCN(c2ccncc2CN)[C@H]1C | 132,711,370 | [C][C@@H1][S][C][C][N][Branch1][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][N][C@H1][Ring1][=C][C] |
COc1cc([C@H](N)C[C@@H](C)CC(C)(C)C)ccc1Br | 1,876,915,154 | [C][O][C][=C][C][Branch2][Ring1][Ring1][C@H1][Branch1][C][N][C][C@@H1][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][S][Br] |
CCN(C(=O)Cn1cnnn1)[C@H](C)CNC(=O)c1ccco1 | 1,488,883,188 | [C][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] |
Cc1ccc(C(=O)N[C@@H](C)CN(C)C(=O)CC2(C)CCCC2)cn1 | 1,370,489,976 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][=N][Ring2][Ring1][#Branch1] |
CCn1ncc(C(=O)N(C)CCCNCC[C@H]2CCC[C@H](C)C2)n1 | 1,699,503,590 | [C][C][N][N][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][C][C][C@H1][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][=Branch1] |
COCC1(C[C@@H](N)c2c(C)n[nH]c2C)CC1 | 1,990,584,542 | [C][O][C][C][Branch1][P][C][C@@H1][Branch1][C][N][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][C][C][Ring1][=N] |
CN[C@H](C[C@H]1C[C@@H]1CNC(=O)OC(C)(C)C)c1ccn2nncc2c1 | 2,314,213,435 | [C][N][C@H1][Branch2][Ring1][=Branch1][C][C@H1][C][C@@H1][Ring1][Ring1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][=C][N][N][=N][C][=C][Ring1][Branch1][C][=Ring1][=Branch2] |
O[C@@H](Cn1ccnc1-c1ccncc1)C1CC1 | 840,748,503 | [O][C@@H1][Branch1][P][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
O=C(OCc1cccs1)[C@H]1CNCCOC1 | 700,451,582 | [O][=C][Branch1][#Branch2][O][C][C][=C][C][=C][S][Ring1][Branch1][C@H1][C][N][C][C][O][C][Ring1][#Branch1] |
CC(C)CC[C@H](N)[C@H]1CN(C)C[C@@H](C)O1 | 696,935,708 | [C][C][Branch1][C][C][C][C][C@H1][Branch1][C][N][C@H1][C][N][Branch1][C][C][C][C@@H1][Branch1][C][C][O][Ring1][Branch2] |
CCC[C@H](C)C(=O)N1CC[C@H](C2(O)CC2)C1 | 1,987,304,760 | [C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][O][C][C][Ring1][Ring2][C][Ring1][=Branch2] |
CN1CCOC[C@@H]1/C(O)=N/[C@@H]1CCN(c2ncccc2Cl)C1 | 329,001,083 | [C][N][C][C][O][C][C@@H1][Ring1][=Branch1][/C][Branch1][C][O][=N][/C@@H1][C][C][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][N] |
c1cnc(CO[C@H]2C[C@H]3CC[C@H]2NC3)nc1 | 1,904,355,525 | [C][=C][N][=C][Branch1][#C][C][O][C@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][N][C][Ring1][=Branch1][N][=C][Ring1][S] |
Cc1nc([C@H](O)[C@@]2(NC(=O)OC(C)(C)C)CCCC2(C)C)n(C)n1 | 1,944,781,044 | [C][C][N][=C][Branch2][Ring1][S][C@H1][Branch1][C][O][C@@][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][Ring1][=N][Branch1][C][C][C][N][Branch1][C][C][N][=Ring2][Ring1][#Branch1] |
CCCC1CCC(OCCN)(c2ccc(Br)s2)CC1 | 2,276,115,971 | [C][C][C][C][C][C][C][Branch1][Branch1][O][C][C][N][Branch1][O][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1][C][C][Ring1][S] |