smiles
large_stringlengths 5
271
| zinc_id
int64 213
2.38B
| SELFIES
stringlengths 13
1.1k
|
|---|---|---|
CCN(CC)C(=O)C1CCN(C(=O)C2(CCOC)CCCC2)CC1 | 151,315,072 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][O][C][C][C][C][C][Ring1][=Branch2][C][C][Ring1][P] |
COC[C@]1(C(=O)OC)CCCN1C[C@@H](O)C[C@@]1(O)CCOC1 | 931,055,953 | [C][O][C][C@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][C][N][Ring1][=Branch2][C][C@@H1][Branch1][C][O][C][C@@][Branch1][C][O][C][C][O][C][Ring1][=Branch1] |
CO[C@@H]1[C@H]2C[C@@H]3CN(C(=O)NCCc4nnnn4C)[C@@H]1[C@H]3C2 | 673,000,038 | [C][O][C@@H1][C@H1][C][C@@H1][C][N][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=N][N][=N][N][Ring1][Branch1][C][C@@H1][Ring2][Ring1][C][C@H1][Ring1][S][C][Ring2][Ring1][Ring1] |
Cc1ccc(C)n1[C@@H](C)C(=O)N(C)CCNC(=O)C1CC2(CCC2)C1 | 1,387,984,304 | [C][C][=C][C][=C][Branch1][C][C][N][Ring1][=Branch1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][#Branch1] |
Cc1nn(C)c(C)c1C[C@H](C)C(=O)NCC1C[C@@H](C)O[C@H](C)C1 | 239,637,006 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2] |
CNCc1cnc(N2CC(F)(F)C2)c(F)c1 | 1,986,113,151 | [C][N][C][C][=C][N][=C][Branch1][=N][N][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N] |
Cc1nccn1[C@H](C)CN[C@@H]1CCN[C@@H]2C[C@H]12 | 1,908,810,977 | [C][C][=N][C][=C][N][Ring1][Branch1][C@H1][Branch1][C][C][C][N][C@@H1][C][C][N][C@@H1][C][C@H1][Ring1][#Branch1][Ring1][Ring1] |
O=C(O)c1ccc2oc([C@@H]3C[C@H]3F)nc2n1 | 1,895,356,255 | [O][=C][Branch1][C][O][C][=C][C][=C][O][C][Branch1][#Branch1][C@@H1][C][C@H1][Ring1][Ring1][F][=N][C][Ring1][=Branch2][=N][Ring1][=N] |
N#Cc1ccc(C[C@H](C#N)C(=O)N[C@H]2CC(=O)N(C3CC3)C2)cc1 | 280,548,765 | [N][#C][C][=C][C][=C][Branch2][Ring1][=N][C][C@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1] |
Cc1cn2nc(C(=O)O[C@@H]3CC[C@H]3C)cc2c(N2CCSCC2)n1 | 1,850,658,451 | [C][C][=C][N][N][=C][Branch1][=N][C][=Branch1][C][=O][O][C@@H1][C][C][C@H1][Ring1][Ring2][C][C][=C][Ring1][=N][C][Branch1][=Branch2][N][C][C][S][C][C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1] |
CCN[C@H]1COCC[C@@H]1Cc1cnsc1 | 1,960,083,850 | [C][C][N][C@H1][C][O][C][C][C@@H1][Ring1][=Branch1][C][C][C][=N][S][C][=Ring1][Branch1] |
C[C@@H](N)CCN1CCO[C@H](c2cccs2)C1 | 1,981,110,978 | [C][C@@H1][Branch1][C][N][C][C][N][C][C][O][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][O] |
CC(C)(C)OC(=O)NC1CCN(C[C@@H](O)[C@@H]2C[C@H]3CC[C@H]2C3)CC1 | 695,382,799 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][P][C][C@@H1][Branch1][C][O][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][C][Ring1][S] |
CCc1nc(CN(C(C)=O)[C@@H]2CCN(C(=O)C(=O)N[C@H](C)CCc3ccccc3)C2)no1 | 521,407,993 | [C][C][C][=N][C][Branch2][Ring2][N][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C@@H1][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=N][O][Ring2][Ring1][=C] |
C=C(C)CNC(=O)C(=O)Nc1ccc(OC)nc1C(F)(F)F | 663,284,301 | [C][=C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][F] |
Cc1ccc(OCCc2nc(-c3ccn(C)c(=O)c3)no2)c(C)c1 | 571,867,443 | [C][C][=C][C][=C][Branch2][Ring1][O][O][C][C][C][=N][C][Branch1][#C][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][=N][O][Ring1][=N][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] |
C[C@H](NC(=O)C1CCCC1)C(=O)N1CCC[C@H](C(F)(F)F)[C@@H]1C | 337,854,647 | [C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C@@H1][Ring1][#Branch2][C] |
Cc1ccc(/C=C/C(=O)Nc2nnn[nH]2)s1 | 4,667 | [C][C][=C][C][=C][Branch1][#C][/C][=C][/C][=Branch1][C][=O][N][C][=N][N][=N][NH1][Ring1][Branch1][S][Ring1][#C] |
O=C([C@@H]1CCC[C@H]1F)[C@]1(O)CN2CCC1CC2 | 2,006,746,220 | [O][=C][Branch1][=Branch2][C@@H1][C][C][C][C@H1][Ring1][Branch1][F][C@][Branch1][C][O][C][N][C][C][C][Ring1][#Branch1][C][C][Ring1][=Branch1] |
CC[C@@H]1CN(C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2N)CCO1 | 251,541,065 | [C][C][C@@H1][C][N][Branch1][S][C][C@@H1][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Ring1][#Branch1][N][C][C][O][Ring1][#C] |
C[C@]1(CNCC(F)(F)C(F)F)CCN1 | 1,912,959,740 | [C][C@][Branch1][S][C][N][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][C][C][N][Ring1][=N] |
COCCNC(=N)NC[C@@H]1CC[C@@H]1C1CC1 | 1,902,507,927 | [C][O][C][C][N][C][=Branch1][C][=N][N][C][C@@H1][C][C][C@@H1][Ring1][Ring2][C][C][C][Ring1][Ring1] |
O=C(CCCc1cccs1)NC1CCC(NC(=O)C(F)F)CC1 | 1,447,721,279 | [O][=C][Branch1][O][C][C][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][F][F][C][C][Ring1][N] |
O=C(CN1CCc2sccc2C1)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3ccncc3)C[C@@H]21 | 1,785,099,433 | [O][=C][Branch1][#C][C][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=C][Ring1][P] |
CC1(N/C(S)=C(/C(O)=c2ccc3c(c2)CCC(=O)N=3)[n+]2cc(O)cc(Cl)c2)CC1 | 789,410,171 | [C][C][Branch2][Ring2][#C][N][/C][Branch1][C][S][=C][Branch2][Ring1][Branch2][/C][Branch1][C][O][=C][C][=C][C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][=Ring1][Branch2][N+1][=C][C][Branch1][C][O][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring1][N] |
Cc1cc(C)c(CS(=O)(=O)CC(=O)N(C(C)C)C(C)C)c(C)n1 | 630,449,832 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][=N][Ring2][Ring1][=Branch1] |
Cc1cncnc1C(=O)[C@@H]1CC[C@H](C2CC2)N1 | 2,006,854,222 | [C][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2] |
C[C@H]1CCn2cc(C(=O)NC[C@@H](NCCC(C)(C)C)C3CC3)nc2C1 | 1,366,043,827 | [C][C@H1][C][C][N][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@@H1][Branch1][N][N][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring1][N][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][Branch2] |
CC[C@H](C(=O)NC1CC(CNC(=O)C(F)F)C1)c1ccc(F)cc1 | 1,486,603,565 | [C][C][C@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][N][C][N][C][=Branch1][C][=O][C][Branch1][C][F][F][C][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
CCCCCC(=O)N1CCC(CC)(NC[C@@H]2CCc3ncnn32)CC1 | 1,570,251,045 | [C][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][C][C][Branch1][#C][N][C][C@@H1][C][C][C][=N][C][=N][N][Ring1][Branch1][Ring1][Branch2][C][C][Ring2][Ring1][C] |
CO[C@@H](C)C(=O)Nc1cccc(NC(=O)NC[C@@H](O)COc2ccc3c(c2)OCO3)c1 | 480,346,408 | [C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring2][Ring1][Branch2] |
CCC1(O)CN(C(=O)[C@@H]2C[C@H]2C(C)(C)C)C1 | 704,120,946 | [C][C][C][Branch1][C][O][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C] |
Cn1cc(CCCN2CCCC[C@@H](O)C2)cn1 | 1,970,797,902 | [C][N][C][=C][Branch1][S][C][C][C][N][C][C][C][C][C@@H1][Branch1][C][O][C][Ring1][Branch2][C][=N][Ring1][S] |
C[C@H](NC(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1)c1ccc(NC(N)=O)cc1 | 918,573,224 | [C][C@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][/C][=Branch1][=N][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2] |
CCc1cnccc1[C@H](O)[C@@]12COC[C@H]1C2 | 1,978,359,780 | [C][C][C][=C][N][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@@][C][O][C][C@H1][Ring1][Branch1][C][Ring1][=Branch1] |
CN1CCC[C@H](N(C)CCNC(=O)c2cn(C)ccc2=O)C1=O | 1,390,783,396 | [C][N][C][C][C][C@H1][Branch2][Ring1][Branch2][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=C][C][Ring1][#Branch1][=O][C][Ring2][Ring1][Branch1][=O] |
Nc1cn(CC(Cl)=CCl)nc1C(=O)O | 2,242,551,063 | [N][C][=C][N][Branch1][Branch2][C][C][Branch1][C][Cl][=C][Cl][N][=C][Ring1][#Branch2][C][=Branch1][C][=O][O] |
O=C(NCc1cnn(-c2ccccc2)c1)c1cc(-c2ccoc2)[nH]n1 | 642,659,236 | [O][=C][Branch2][Ring1][Ring2][N][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][C][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][NH1][N][=Ring1][#Branch2] |
Cn1cc([C@H]2N(C(=O)[C@H](C(=O)OC(C)(C)C)C3CC3)CC2(C)C)cn1 | 596,002,233 | [C][N][C][=C][Branch2][Ring2][#Branch1][C@H1][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C@H1][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring1][C][C][Ring1][P][Branch1][C][C][C][C][=N][Ring2][Ring1][Branch2] |
C#CCNC(=O)[C@@H](C)NC1CC(CNC(=O)c2cnn(CC)c2)C1 | 1,100,199,290 | [C][#C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][#Branch1][C][Ring1][#C] |
CCO[C@H](C)c1noc(COC(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)O)n1 | 736,731,429 | [C][C][O][C@H1][Branch1][C][C][C][=N][O][C][Branch2][Ring2][Ring1][C][O][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][C][O][=N][Ring2][Ring1][Branch2] |
N#Cc1ccccc1N1CCC(CN[C@@H]2CCCNc3ccccc32)CC1 | 2,325,734,267 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][C][C][N][C@@H1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][C][Ring2][Ring1][Ring1] |
C[C@@H](NC(=O)CCCCCO)c1cn[nH]c1 | 1,567,140,318 | [C][C@@H1][Branch1][N][N][C][=Branch1][C][=O][C][C][C][C][C][O][C][C][=N][NH1][C][=Ring1][Branch1] |
Cc1c(C#N)cccc1C(=O)N1CCCC[C@@H]1CS(C)(=O)=O | 456,203,745 | [C][C][=C][Branch1][Ring1][C][#N][C][=C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][S][Branch1][C][C][=Branch1][C][=O][=O] |
CCC[C@H](C)C(=O)NCC1(NC(=O)c2cnnc(C)c2)CCCCC1 | 1,370,030,371 | [C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][N][=N][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][S] |
C[C@@H](OCc1ccccc1)C(=O)N[C@H]1C[C@H](CNC/C=C/Cl)C1 | 1,506,899,821 | [C][C@@H1][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][#Branch1][C][N][C][/C][=C][/Cl][C][Ring1][#Branch2] |
COC(=O)C1CCN(S(=O)(=O)N[C@H](CN)C(C)C)CC1 | 87,404,463 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][N][C][Branch1][C][C][C][C][C][Ring1][S] |
C1N[C@H]2C[C@H]1C[C@@H]2N[C@@H]1CC[C@@H]2CC[C@@H]21 | 1,934,665,258 | [C][N][C@H1][C][C@H1][Ring1][Branch1][C][C@@H1][Ring1][Branch1][N][C@@H1][C][C][C@@H1][C][C][C@@H1][Ring1][Ring2][Ring1][#Branch1] |
C[C@H](CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)COCCO)C1)Oc1ccccc1 | 1,780,768,916 | [C][C@H1][Branch2][Ring2][C][C][C][=Branch1][C][=O][N][C][C][C@H1][O][C][C][C][C@@][Ring1][=Branch1][Branch1][N][C][N][C][=Branch1][C][=O][C][O][C][C][O][C][Ring2][Ring1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCCCOCC(=O)N[C@H]1CCN(C(=O)[C@@H]2CNC(=O)N2)C1 | 1,352,781,606 | [C][C][C][C][O][C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Ring1][=N] |
C#CCCCC(=O)NC[C@@H](NC(=O)C1CS(=O)(=O)C1)C(C)(C)C | 1,756,712,724 | [C][#C][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] |
N#Cc1ccc(CSCC(=O)N2CCOC[C@@H]2C#N)cc1 | 173,120,213 | [N][#C][C][=C][C][=C][Branch2][Ring1][C][C][S][C][C][=Branch1][C][=O][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][#N][C][=C][Ring2][Ring1][Ring1] |
CCCOc1cnc([C@H](NN)C2[C@@H]3CC[C@@H]23)nc1 | 2,046,962,537 | [C][C][C][O][C][=C][N][=C][Branch1][#C][C@H1][Branch1][Ring1][N][N][C][C@@H1][C][C][C@@H1][Ring1][Branch1][Ring1][Ring2][N][=C][Ring1][=C] |
O=C(/C=C\c1cnc2ccccc2n1)N1CCC(n2ccnc2)CC1 | 255,868,785 | [O][=C][Branch1][P][/C][=C][\C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][N][C][C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][C][Ring1][O] |
C[C@@H](Oc1nc(C(=O)O)co1)C(C)(C)CN | 1,986,546,523 | [C][C@@H1][Branch1][S][O][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][O][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][C][N] |
Cc1ncncc1CN(C)[C@@H]1CCC[C@H](O)CC1 | 2,058,455,355 | [C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C@@H1][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][Branch2] |
CC(=O)NCCCn1c(Cc2ccc(F)cc2)nnc1N1CCc2ccc(Cl)nc2C1 | 1,706,064,672 | [C][C][=Branch1][C][=O][N][C][C][C][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][N][=C][Ring1][=N][N][C][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][C][Ring1][O] |
C[C@H]1CN(c2nccc3ccncc23)C[C@@H]1O | 1,945,222,530 | [C][C@H1][C][N][Branch1][#C][C][=N][C][=C][C][=C][C][=N][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C@@H1][Ring1][#C][O] |
Cc1nnsc1C(=O)N1CCOC[C@]2(CN(C(=O)c3ccccc3Cl)CCO2)C1 | 1,838,865,583 | [C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C@][Branch2][Ring1][#Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][O][Ring1][#C][C][Ring2][Ring1][Branch1] |
CC[C@H]1CCC[C@](NCCn2cc(Br)cn2)(C(=O)O)C1 | 2,371,755,521 | [C][C][C@H1][C][C][C][C@][Branch1][=C][N][C][C][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring2][Ring1][C] |
Cc1nc([C@H](C)[S@](=O)[C@@H](C)c2ccc(Cl)c(Cl)c2)oc1-c1ccc(Cl)cc1 | 477,637,915 | [C][C][N][=C][Branch2][Ring1][O][C@H1][Branch1][C][C][S@][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][O][C][=Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
NCCCCc1cn(CC2(CF)CCC2)nn1 | 2,001,150,636 | [N][C][C][C][C][C][=C][N][Branch1][N][C][C][Branch1][Ring1][C][F][C][C][C][Ring1][=Branch1][N][=N][Ring1][N] |
Cc1cnoc1C(=O)N[C@@H](CNC(=O)/C=C/c1ccco1)C(C)(C)C | 1,681,069,053 | [C][C][C][=N][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C] |
C[C@H]1C[C@@](NC[C@@H](C)CN(C)C(=O)OC(C)(C)C)(C(=O)O)CCN1C(=O)OC(C)(C)C | 2,304,557,385 | [C][C@H1][C][C@@][Branch2][Ring1][=Branch2][N][C][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][N][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CCCn1nncc1[C@H](O)[C@@H](N)CC=C(C)C | 719,559,860 | [C][C][C][N][N][=N][C][=C][Ring1][Branch1][C@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=C][Branch1][C][C][C] |
O=C(NCCN(C[C@@H]1C[C@@]12CCOC2)C1CC1)C1CCC=CCC1 | 1,493,448,123 | [O][=C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=N][C][C@@H1][C][C@@][Ring1][Ring1][C][C][O][C][Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][C][C][=C][C][C][Ring1][#Branch1] |
CCCNS(=O)(=O)c1ccc(S(=O)(=O)NCc2cccc(S(C)(=O)=O)c2)cc1 | 1,661,979,495 | [C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] |
CC[C@@H]1C[C@@H](N)CN1C(=O)N[C@@H]1CCSC1 | 2,242,876,483 | [C][C][C@@H1][C][C@@H1][Branch1][C][N][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][S][C][Ring1][Branch1] |
c1nnc2n1C[C@H](N[C@@H]1CCC[C@H]3CC[C@@H]31)CC2 | 2,052,281,228 | [C][=N][N][=C][N][Ring1][Branch1][C][C@H1][Branch1][=C][N][C@@H1][C][C][C][C@H1][C][C][C@@H1][Ring1][Ring2][Ring1][Branch2][C][C][Ring1][#C] |
CC[C@@H](CNC(=O)c1ccc(C)nc1)NC(=O)C(C)(C)C(C)(F)F | 1,409,233,364 | [C][C][C@@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][F][F] |
CCN1CCC(CCNC(=O)c2cc(C(C)=O)c(C)nc2C)CC1 | 362,799,942 | [C][C][N][C][C][C][Branch2][Ring1][O][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Branch1][C][C][N][=C][Ring1][#Branch2][C][C][C][Ring2][Ring1][=Branch1] |
CSC(C)(C)c1noc(C=CCN)n1 | 1,884,309,417 | [C][S][C][Branch1][C][C][Branch1][C][C][C][=N][O][C][Branch1][Branch1][C][=C][C][N][=N][Ring1][=Branch2] |
C=CCNC(=O)CNCCCCCCNC(=O)[C@H]1CCNC(=O)C1 | 1,178,184,525 | [C][=C][C][N][C][=Branch1][C][=O][C][N][C][C][C][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1] |
COCCN(C)CCn1c(C(=O)Nc2ccc(C)c(C)c2)nnc1N(C)C1CCCCC1 | 1,504,853,288 | [C][O][C][C][N][Branch1][C][C][C][C][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][=N][N][=C][Ring1][S][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1] |
CC(C)(/C=C/C(=O)O)NC(=O)CC1CC1 | 1,933,074,867 | [C][C][Branch1][C][C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring1] |
CC(C)c1ccccc1C(=O)[C@@]12C[C@H]1C[C@@H](NC(=O)OC(C)(C)C)C2 | 713,417,336 | [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@@][C][C@H1][Ring1][Ring1][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C] |
C[C@@](C#N)(NC(=O)CN1CC[C@@]2(C(=O)O)CCC[C@@H]12)C1CC1 | 1,589,324,242 | [C][C@@][Branch1][Ring1][C][#N][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][C][C][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C@@H1][Ring1][O][Ring1][Branch2][C][C][C][Ring1][Ring1] |
NC(=O)c1ccc(N[C@@H]2C[C@H]3C[C@H]2C[C@@H]3F)nc1 | 1,965,697,178 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C@@H1][C][C@H1][C][C@H1][Ring1][Branch1][C][C@@H1][Ring1][Branch1][F][N][=C][Ring1][#C] |
O=C(CNC(=O)c1cc(-c2ccccc2)on1)NC[C@@H]1CS(=O)(=O)c2ccccc21 | 1,624,818,740 | [O][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O][N][C][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] |
NC[C@@H]1CC[C@@H](CNCCc2ccoc2)CO1 | 2,246,565,122 | [N][C][C@@H1][C][C][C@@H1][Branch1][N][C][N][C][C][C][C][=C][O][C][=Ring1][Branch1][C][O][Ring1][#C] |
CCOc1cc(NC2CCN(CN3Cc4cc(C(F)(F)F)ccc4C3=O)CC2)ncn1 | 802,737,469 | [C][C][O][C][=C][C][Branch2][Ring2][#Branch1][N][C][C][C][N][Branch2][Ring1][#Branch2][C][N][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][C][Ring1][=N][=O][C][C][Ring2][Ring1][Branch1][=N][C][=N][Ring2][Ring1][N] |
CC(C)c1ocnc1C(=O)N1CCC[C@@H]1CNCC[C@H]1CCCO1 | 1,666,472,215 | [C][C][Branch1][C][C][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][N][C][C][C@H1][C][C][C][O][Ring1][Branch1] |
Cc1ccccc1C(=O)NCC1(NC(=O)C2(C)C[C@H]3C[C@@H]3C2)CC1 | 1,535,098,231 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C@H1][C][C@@H1][Ring1][Ring1][C][Ring1][#Branch1][C][C][Ring1][=N] |
CO[C@H]1CNC2(CCC(C(F)F)CC2)OC1 | 2,245,975,731 | [C][O][C@H1][C][N][C][Branch1][#C][C][C][C][Branch1][=Branch1][C][Branch1][C][F][F][C][C][Ring1][=Branch2][O][C][Ring1][=C] |
CCn1ncc([C@@H](O)[C@]2(NC(=O)OC(C)(C)C)CCCC2(C)C)n1 | 2,300,969,579 | [C][C][N][N][=C][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][Ring2][Ring1][=Branch1] |
COc1ccnc(CNC[C@@H](NC(=O)[C@@H]2CCCC2(C)C)C2CC2)c1 | 1,406,798,311 | [C][O][C][=C][C][=N][C][Branch2][Ring1][N][C][N][C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][Ring1][Branch1][Branch1][C][C][C][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] |
O[C@H]1COC2(CCN(C[C@H]3C[C@H](F)C3)CC2)C1 | 2,005,270,690 | [O][C@H1][C][O][C][Branch2][Ring1][Ring2][C][C][N][Branch1][O][C][C@H1][C][C@H1][Branch1][C][F][C][Ring1][Branch1][C][C][Ring1][N][C][Ring1][S] |
Cc1ccc(CCCC(=O)NCCNC(=O)[C@H]2CCC2(F)F)cc1 | 1,349,232,117 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][Ring1][Ring2][Branch1][C][F][F][C][=C][Ring2][Ring1][#Branch1] |
CC(=O)C(C)(C)C(=O)N1CCCC[C@@H]1C1CCN(C(=O)C(C)(C)CCl)CC1 | 1,824,372,605 | [C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Cl][C][C][Ring1][=N] |
CCOC(=O)c1ccsc1NC(=O)C(=O)Nc1cccc2c1CCN2S(C)(=O)=O | 442,022,795 | [C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] |
CC(=O)CCC(=O)Nc1ccnnc1C | 701,952,000 | [C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=N][N][=C][Ring1][=Branch1][C] |
CC[C@@H](F)C(=O)NC[C@]1(C)CCCN(C(=O)Cc2ccccc2)C1 | 1,506,715,567 | [C][C][C@@H1][Branch1][C][F][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S] |
COCCc1noc(CN[C@H](C)CNC(=O)c2cnon2)n1 | 1,491,614,627 | [C][O][C][C][C][=N][O][C][Branch2][Ring1][Ring2][C][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=N][O][N][=Ring1][Branch1][=N][Ring2][Ring1][C] |
C[C@H](NCCOC1CCSCC1)[C@@H](C)NC(=O)OC(C)(C)C | 1,927,981,575 | [C][C@H1][Branch1][=N][N][C][C][O][C][C][C][S][C][C][Ring1][=Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
NCc1ccc(CN2C[C@@H]3CCN(Cc4ccccc4)[C@@H]3C2)s1 | 1,988,086,105 | [N][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][C@@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][N][C][Ring1][#C][S][Ring2][Ring1][Branch1] |
CN(Cc1ccco1)C(=O)CC[C@@H]1CCN1 | 1,979,102,935 | [C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][C][C@@H1][C][C][N][Ring1][Ring2] |
CN[C@H](Cc1ccc(C)c(Br)c1)c1ccc(Cl)cc1 | 314,519,959 | [C][N][C@H1][Branch1][S][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Br][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
Cc1ccc(N2CCCN(C(=O)NCc3cccc(S(=O)(=O)NC(C)C)c3)CC2)cc1 | 918,007,380 | [C][C][=C][C][=C][Branch2][Ring2][O][N][C][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][Ring1][=N][C][C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C] |
OC[C@@H](NC1CCCC1)c1cnn(C(F)F)c1 | 2,008,189,582 | [O][C][C@@H1][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][F][F][C][=Ring1][Branch2] |
CC(=O)NCCC(=O)N1CCC(OC2CCN(C(=O)[C@H](C)Cc3ccco3)CC2)CC1 | 1,838,755,180 | [C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][N][O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][S][C][C][Ring2][Ring1][#Branch1] |