smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C[C@]12CNC[C@@]1(CNCC[C@H]1C[C@H](F)C1)C2 | 1,978,990,496 | [C][C@][C][N][C][C@@][Ring1][Branch1][Branch1][=C][C][N][C][C][C@H1][C][C@H1][Branch1][C][F][C][Ring1][Branch1][C][Ring1][#C] |
Cc1nocc1CN[C@@]12COC[C@H]1C2(F)F | 1,977,408,069 | [C][C][=N][O][C][=C][Ring1][Branch1][C][N][C@@][C][O][C][C@H1][Ring1][Branch1][C][Ring1][=Branch1][Branch1][C][F][F] |
CN(CCNS(=O)(=O)c1cc2cc(F)ccc2o1)c1ccccc1 | 1,208,074,615 | [C][N][Branch2][Ring1][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COCCN(CCF)CC[C@@H]1N[C@H]2CC[C@H]1C2 | 2,007,954,092 | [C][O][C][C][N][Branch1][Ring2][C][C][F][C][C][C@@H1][N][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1] |
CCn1cc(CN[C@@H]2C[C@@H]2C2CC2)cn1 | 309,059,762 | [C][C][N][C][=C][Branch1][=N][C][N][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][Ring1][Ring1][C][=N][Ring1][=N] |
C[C@@H]1[C@H](C(=O)Nc2ccc(C(=O)O)cc2N)[C@@H]1C | 2,043,282,287 | [C][C@@H1][C@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][N][C@@H1][Ring1][S][C] |
O=C(C1CS(=O)(=O)C1)C1[C@@H]2CCCC[C@@H]12 | 1,930,939,102 | [O][=C][Branch1][=N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][=Branch1][C][C@@H1][C][C][C][C][C@@H1][Ring1][#Branch1][Ring1][=Branch1] |
CC(C)CN(C[C@@H](C)O)C[C@@H]1COCCCO1 | 2,250,518,678 | [C][C][Branch1][C][C][C][N][Branch1][#Branch1][C][C@@H1][Branch1][C][C][O][C][C@@H1][C][O][C][C][C][O][Ring1][#Branch1] |
Cc1ccnc(N(C)[C@]2(C)CCOC2)c1N | 1,982,702,286 | [C][C][=C][C][=N][C][Branch1][#C][N][Branch1][C][C][C@][Branch1][C][C][C][C][O][C][Ring1][=Branch1][=C][Ring1][=C][N] |
C[C@@H]1CCOC[C@]1(NCCCC1CC1)C(=O)O | 2,305,718,691 | [C][C@@H1][C][C][O][C][C@][Ring1][=Branch1][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][O] |
CC[C@H](CNC(=O)[C@H](C)CSC)NC(=O)c1c(C)oc(C)c1C | 1,388,036,608 | [C][C][C@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][S][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Branch1][C][C][=C][Ring1][#Branch1][C] |
O=C(O)CCCCNCC[C@H]1CCO1 | 2,242,557,800 | [O][=C][Branch1][C][O][C][C][C][C][N][C][C][C@H1][C][C][O][Ring1][Ring2] |
C=C[C@](C)(O)CC(=O)NCCOCCN(C)c1nc(C)cc(C#N)n1 | 1,115,209,878 | [C][=C][C@][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][N][Branch1][C][C][C][=N][C][Branch1][C][C][=C][C][Branch1][Ring1][C][#N][=N][Ring1][=Branch2] |
CN(CC=C(Cl)Cl)CCN(C)C(=O)c1cnc(C2CC2)nc1 | 1,445,048,417 | [C][N][Branch1][Branch2][C][C][=C][Branch1][C][Cl][Cl][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring1][=Branch2] |
CC(C)[C@@H](N)CCNC(=O)[C@@H]1CCCOCC1 | 1,941,609,554 | [C][C][Branch1][C][C][C@@H1][Branch1][C][N][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][O][C][C][Ring1][#Branch1] |
CC1CC(C(=O)N[C@@H]2CC[C@H](CNC(=O)C3(C)CC(F)(F)C3)C2)C1 | 1,384,595,630 | [C][C][C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][C][Ring1][S][C][Ring2][Ring1][#Branch1] |
O=C(C[C@H]1C[C@@H]2CC[C@H]1C2)Nc1ccc(C2(NC(=O)c3ccncc3Cl)CCC2)cc1 | 1,791,324,228 | [O][=C][Branch1][=N][C][C@H1][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][N][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl][C][C][C][Ring1][=C][C][=C][Ring2][Ring1][Ring2] |
C[C@](N)(COc1ccccc1)c1c[nH]c(=N)s1 | 1,949,072,729 | [C][C@][Branch1][C][N][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][NH1][C][=Branch1][C][=N][S][Ring1][=Branch1] |
C#CCNC(=O)CC(=O)N1CC[C@H](NCc2ncccc2C)[C@@H]1C | 1,178,508,794 | [C][#C][C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][N][N][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=C][C] |
CN(CCN)CCN(C)C[C@@H]1CCC[C@H]2C[C@H]21 | 1,947,430,374 | [C][N][Branch1][Ring2][C][C][N][C][C][N][Branch1][C][C][C][C@@H1][C][C][C][C@H1][C][C@H1][Ring1][Ring1][Ring1][#Branch1] |
CC(C)(C)OC(=O)N1CC(F)(C(=O)NC[C@@H]2CCN(C(=O)CCC#N)[C@H]2c2cccnc2)C1 | 1,814,278,804 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch1][=Branch2][C][=Branch1][C][=O][C][C][C][#N][C@H1][Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch2] |
Cc1cc(F)cnc1[C@H](O)[C@@H](C)CCCN | 1,900,181,082 | [C][C][=C][C][Branch1][C][F][=C][N][=C][Ring1][#Branch1][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C][C][C][N] |
C[C@H](CNC(=O)C(C)(C)C1CCCCC1)N(C)C(=O)Cc1ccon1 | 1,380,751,210 | [C][C@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=C][O][N][=Ring1][Branch1] |
CN1CCC(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)c2cc(-c4ccccc4)on2)C3)CC1 | 1,792,550,080 | [C][N][C][C][C][Branch2][Ring2][N][C][=Branch1][C][=O][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O][C][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][#C] |
N#Cc1ccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)c2cc[nH]c4nccc2-4)C3)c(C(F)(F)F)n1 | 1,795,994,933 | [N][#C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][NH1][C][=N][C][=C][C][=Ring1][=Branch2][Ring1][Branch1][C][Ring2][Ring1][Ring1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][... |
Cc1ccc(-c2nc(C)sc2CC(=O)N[C@H](C)c2nc3ccccc3n2C(C)C)cc1 | 605,389,605 | [C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=C] |
O[C@@H](C1=CCOCC1)[C@@H]1C[C@@H]2CC[C@H]1O2 | 1,928,207,096 | [O][C@@H1][Branch1][=Branch2][C][=C][C][O][C][C][Ring1][=Branch1][C@@H1][C][C@@H1][C][C][C@H1][Ring1][=Branch1][O][Ring1][Branch1] |
CC=C(CC)[C@@]1(OCCN)C[C@H](C)N(C)C1 | 2,245,696,517 | [C][C][=C][Branch1][Ring1][C][C][C@@][Branch1][Branch1][O][C][C][N][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][Ring1][O] |
O=C([C@@H]1CC[C@H]1c1ccc(Cl)cc1F)N1CC(=O)N(C2CC2)C1 | 451,308,285 | [O][=C][Branch2][Ring1][Ring1][C@@H1][C][C][C@H1][Ring1][Ring2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][N][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2] |
C[C@H]1CC[C@@H]1CN(C)c1cnc(C(=O)O)cn1 | 2,214,952,369 | [C][C@H1][C][C][C@@H1][Ring1][Ring2][C][N][Branch1][C][C][C][=C][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=N][Ring1][=Branch2] |
C/C=C(\C)C(=O)N[C@H](CCNC(=O)c1ccnn1C1CCC1)C(C)C | 1,735,128,830 | [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][Ring1][Ring2][C][Branch1][C][C][C] |
C=C[C@](C)(O)CC(=O)NC1CC(CNc2nccc(OC)n2)C1 | 1,112,838,417 | [C][=C][C@][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][N][C][=N][C][=C][C][Branch1][Ring1][O][C][=N][Ring1][Branch2][C][Ring1][=C] |
C[C@H](C#N)C(=O)N[C@H]1C[C@H](NC(=O)COc2ccccc2F)C1 | 1,385,947,039 | [C][C@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][S] |
CC[C@@]1(O)CCN(C[C@@]23CC[C@@H](CO2)C3)C1 | 1,989,943,786 | [C][C][C@@][Branch1][C][O][C][C][N][Branch1][#C][C][C@@][C][C][C@@H1][Branch1][Branch1][C][O][Ring1][=Branch1][C][Ring1][#Branch1][C][Ring1][=C] |
N=[S@@](=O)(C[C@H]1C[C@H]2CC[C@H]1O2)c1cncc(Br)c1 | 2,049,076,631 | [N][=S@@][=Branch1][C][=O][Branch1][=N][C][C@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][O][Ring1][Branch1][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] |
O=C(CON=Cc1ccc(-n2cncn2)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 | 879,163,062 | [O][=C][Branch2][Ring1][=Branch1][C][O][N][=C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][N][C][=C][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=C] |
Cc1ccc(C)c(N2CCn3c2nc2c3c(=O)n(C/C=C\c3ccccc3)c(=O)n2C)c1 | 97,595,394 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][#Branch1][N][C][C][N][C][Ring1][Branch1][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][N][C][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][P][C][=C][Ring2][Ring1][#C] |
CO[C@@H]1CCC[C@H](NCC2(OC)CC2)C1 | 1,958,961,406 | [C][O][C@@H1][C][C][C][C@H1][Branch1][N][N][C][C][Branch1][Ring1][O][C][C][C][Ring1][Branch1][C][Ring1][=N] |
CC(C)OCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3ccc4ccc([N+](=O)[O-])cc43)C[C@@H]21 | 1,783,658,409 | [C][C][Branch1][C][C][O][C][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Ring1][N][C][C@@H1][Ring2][Ring1][Branch1][Ring2][Ring1][Branch2] |
O=C(NCc1ccc(N2CCCC2)cc1)NC[C@@H]1CC12CCSCC2 | 817,154,890 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][O][N][C][C@@H1][C][C][Ring1][Ring1][C][C][S][C][C][Ring1][=Branch1] |
CN(CCC1CNC1)C(=O)Cc1cccc(O)c1 | 2,056,824,148 | [C][N][Branch1][=Branch2][C][C][C][C][N][C][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] |
COCCN([C@@H]1CS(=O)(=O)C[C@@H]1OC)[C@@H]1CCCOC1 | 2,197,199,611 | [C][O][C][C][N][Branch1][S][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][O][C][C@@H1][C][C][C][O][C][Ring1][=Branch1] |
CCN([C@@H]1CCN(C(=O)OC(C)(C)C)C1)[C@@H](CN)C1(CC)CC1 | 1,990,506,845 | [C][C][N][Branch2][Ring1][#Branch1][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][C@@H1][Branch1][Ring1][C][N][C][Branch1][Ring1][C][C][C][C][Ring1][Branch1] |
c1cn(C2CCC2)nc1CN[C@]12COC[C@@H]1C2 | 1,949,480,326 | [C][=C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][=C][Ring1][=Branch2][C][N][C@][C][O][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1] |
C#CCO[C@H](C)C(=O)N1CC[C@]2(CN(C(=O)[C@H](C)OC(C)C)CCN2C(=O)OCc2ccccc2)C1 | 1,829,133,056 | [C][#C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@][Branch2][Ring2][=Branch1][C][N][Branch1][#C][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][Branch1][C][C][C][C][C][N][Ring1][=C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][N] |
COc1cc([C@H](NN)[C@H]2CC[C@@H]2OC)ccn1 | 2,249,664,023 | [C][O][C][=C][C][Branch1][=C][C@H1][Branch1][Ring1][N][N][C@H1][C][C][C@@H1][Ring1][Ring2][O][C][=C][C][=N][Ring1][#C] |
C[C@@H]1C[C@](N)(c2ccn(C(F)F)n2)CCO1 | 1,903,324,598 | [C][C@@H1][C][C@][Branch1][C][N][Branch1][#C][C][C][=C][N][Branch1][=Branch1][C][Branch1][C][F][F][N][=Ring1][Branch2][C][C][O][Ring1][#C] |
CCOC(=O)[C@@H]1CN([C@H](C)CC)CC[C@@H]1O | 1,940,135,921 | [C][C][O][C][=Branch1][C][=O][C@@H1][C][N][Branch1][#Branch1][C@H1][Branch1][C][C][C][C][C][C][C@@H1][Ring1][#Branch2][O] |
C[C@@H]1CCC[C@@H]1CN(C)C(=O)[C@H](N)C(C)(C)F | 2,007,637,566 | [C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][Branch1][C][C][Branch1][C][C][F] |
CC[C@@]1([C@@H](O)c2ncc3n2CCC3)CCCNC1 | 2,316,552,195 | [C][C][C@@][Branch1][P][C@@H1][Branch1][C][O][C][=N][C][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][C][C][N][C][Ring1][S] |
Cc1sc(C(=O)[C@@H]2OC[C@H]3CCCC[C@@H]32)c(Br)c1C | 2,229,302,034 | [C][C][S][C][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][O][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][=Branch2][=C][Branch1][C][Br][C][=Ring1][P][C] |
CC(C)(C)OC(=O)Nc1ccc(CNCC2=NO[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]23)cn1 | 2,063,732,475 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#C][C][N][C][C][=N][O][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Ring1][#C][Ring1][N][C][=N][Ring2][Ring1][Branch2] |
CO[C@H](C)[C@@](C)(N[C@@H]1CC[C@@H]2C[C@@H]2C1)C(=O)O | 2,305,898,845 | [C][O][C@H1][Branch1][C][C][C@@][Branch1][C][C][Branch1][=N][N][C@@H1][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][#Branch1][C][=Branch1][C][=O][O] |
CCNS(=O)(=O)c1ccc2c(c1)N(C(=O)C(=O)N1CC=C(C(F)(F)F)CC1)CC2 | 536,069,757 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2] |
CC[C@@H](C)C(=O)c1ccc2nncn2n1 | 1,960,979,849 | [C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][N][=Ring1][=Branch2] |
CN[C@@H]1[C@@H](CN(Cc2ccccc2)C(C)C)CC(F)(F)CC1(C)C | 2,000,792,102 | [C][N][C@@H1][C@@H1][Branch2][Ring1][Ring1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring2][Ring1][Ring2][Branch1][C][C][C] |
CN[C@H](c1cnsc1C)[C@@H](O)[C@@H](C)OC | 1,930,797,500 | [C][N][C@H1][Branch1][=Branch2][C][C][=N][S][C][=Ring1][Branch1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][C] |
Cn1nc(CNC[C@@]2(C)CCNC2)cc1Cl | 1,938,952,675 | [C][N][N][=C][Branch1][=C][C][N][C][C@@][Branch1][C][C][C][C][N][C][Ring1][=Branch1][C][=C][Ring1][=C][Cl] |
CC(C)C(=O)NCC(C)(C)C1CCNCC1 | 616,571,959 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][C][C][N][C][C][Ring1][=Branch1] |
O=C(O)[C@@H]1C[C@@H]2CN(Cc3ccc(F)cc3)C[C@@H]21 | 2,054,000,129 | [O][=C][Branch1][C][O][C@@H1][C][C@@H1][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C@@H1][Ring1][=N][Ring1][#C] |
CC[C@H](F)C(=O)NC1(CNC(=O)C[C@@H]2NC(=O)NC2=O)CC1 | 1,759,901,456 | [C][C][C@H1][Branch1][C][F][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C@@H1][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][C][Ring1][#C] |
COc1cccc(C(=O)N[C@H](C)C2CN(C(=O)[C@H](C)C#N)C2)c1 | 1,006,837,741 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][N][Branch1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][#N][C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] |
CN[C@H](c1cnsn1)[C@@]12CC[C@@H](C[C@@H]1NC(=O)OC(C)(C)C)C2 | 1,986,698,708 | [C][N][C@H1][Branch1][Branch2][C][C][=N][S][N][=Ring1][Branch1][C@@][C][C][C@@H1][Branch2][Ring1][Ring1][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C] |
Cc1cccc([C@@H](N)CC[C@@H]2CC2(F)F)c1NC(=O)OC(C)(C)C | 1,925,647,175 | [C][C][=C][C][=C][C][Branch1][S][C@@H1][Branch1][C][N][C][C][C@@H1][C][C][Ring1][Ring1][Branch1][C][F][F][=C][Ring1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CCc1c(O)c(=O)ccn1[C@@H]1CC[C@H]1CN | 1,896,185,432 | [C][C][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][=C][N][Ring1][Branch2][C@@H1][C][C][C@H1][Ring1][Ring2][C][N] |
CCc1ocnc1C(=O)O[C@@H](C)C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 | 740,271,410 | [C][C][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][S] |
CC12CC(CN1[C@@](C)(CN)C[C@H]1CCCO1)C2 | 1,943,089,976 | [C][C][C][C][Branch2][Ring1][Branch1][C][N][Ring1][Branch1][C@@][Branch1][C][C][Branch1][Ring1][C][N][C][C@H1][C][C][C][O][Ring1][Branch1][C][Ring1][S] |
Cc1ccnc(NCc2cnn(C)c2)c1C(=O)O | 135,223,110 | [C][C][=C][C][=N][C][Branch1][=N][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][Ring1][=C][C][=Branch1][C][=O][O] |
CCOC(=O)c1cc(C(=O)OCc2ccccc2OC(F)F)on1 | 837,774,301 | [C][C][O][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][O][N][=Ring2][Ring1][Ring1] |
CN[C@@H](CSCCC(N)=O)c1cnsc1 | 1,929,633,654 | [C][N][C@@H1][Branch1][#Branch2][C][S][C][C][C][Branch1][C][N][=O][C][C][=N][S][C][=Ring1][Branch1] |
C[C@@H]1[C@@H](CSc2nc(O)cc(O)n2)C1(F)F | 1,938,601,710 | [C][C@@H1][C@@H1][Branch1][P][C][S][C][=N][C][Branch1][C][O][=C][C][Branch1][C][O][=N][Ring1][Branch2][C][Ring1][=N][Branch1][C][F][F] |
N#Cc1nccnc1N(CCCNC(=O)C1=COCCO1)C1CC1 | 1,096,000,473 | [N][#C][C][=N][C][=C][N][=C][Ring1][=Branch1][N][Branch1][P][C][C][C][N][C][=Branch1][C][=O][C][=C][O][C][C][O][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
CO[C@H](CO[C@H](C)[C@@H]1C[C@H]1N)[C@H]1CCCOC1 | 1,908,473,087 | [C][O][C@H1][Branch1][=N][C][O][C@H1][Branch1][C][C][C@@H1][C][C@H1][Ring1][Ring1][N][C@H1][C][C][C][O][C][Ring1][=Branch1] |
CCC[C@@](C)(N)C(=O)c1cnccc1OC | 390,083,829 | [C][C][C][C@@][Branch1][C][C][Branch1][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][Ring1][=Branch1][O][C] |
CCC[C@H](CNC(=O)NNC(=O)C1CCOCC1)OCC | 883,737,744 | [C][C][C][C@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][O][C][C] |
CC1(OCC(=O)N2CC[C@H](O)C2(C)C)CCC1 | 812,700,567 | [C][C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][O][C][Ring1][=Branch1][Branch1][C][C][C][C][C][C][Ring1][S] |
O=C(O)c1ccc(SCc2cnccn2)nc1 | 41,669,066 | [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][O][S][C][C][=C][N][=C][C][=N][Ring1][=Branch1][N][=C][Ring1][=C] |
C[C@@H]1C[C@@H]2C[C@H]2C[C@@H]1CNCC(=O)N(C)C | 1,935,965,993 | [C][C@@H1][C][C@@H1][C][C@H1][Ring1][Ring1][C][C@@H1][Ring1][#Branch1][C][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C] |
CN(C)[S@@](C)(=O)=NCc1ccsc1 | 1,883,417,076 | [C][N][Branch1][C][C][S@@][Branch1][C][C][=Branch1][C][=O][=N][C][C][C][=C][S][C][=Ring1][Branch1] |
CCOC(=O)COc1ccc(CCNC(=O)c2cc(Br)cc3nc[nH]c23)cc1 | 503,004,420 | [C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][N][=C][NH1][C][Ring1][#Branch2][=Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] |
Cc1nc(CNC[C@H]2[C@@H](C)[C@H]2C)n(C)n1 | 1,959,060,478 | [C][C][N][=C][Branch1][=N][C][N][C][C@H1][C@@H1][Branch1][C][C][C@H1][Ring1][Ring2][C][N][Branch1][C][C][N][=Ring1][=C] |
O=C(O)c1cnc(NC2[C@@H]3C[C@@H]3[C@H]3C[C@@H]23)o1 | 1,979,450,779 | [O][=C][Branch1][C][O][C][=C][N][=C][Branch1][#C][N][C][C@@H1][C][C@@H1][Ring1][Ring1][C@H1][C][C@@H1][Ring1][#Branch1][Ring1][Ring1][O][Ring1][=N] |
CCCCNC(=O)c1ccc(CNC(=O)c2sc3nc(C(F)(F)F)ccc3c2C)cc1 | 478,830,337 | [C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][C][=Ring1][=N][C][C][=C][Ring2][Ring1][Branch2] |
COCCCCCN(C)[C@H](CN)[C@H]1[C@@H](C)[C@H]1C | 2,303,262,918 | [C][O][C][C][C][C][C][N][Branch1][C][C][C@H1][Branch1][Ring1][C][N][C@H1][C@@H1][Branch1][C][C][C@H1][Ring1][Ring2][C] |
O=C(Nc1n[nH]c2cnc(Br)cc12)c1cc(C2CC2)no1 | 1,462,195,609 | [O][=C][Branch2][Ring1][C][N][C][=N][NH1][C][=C][N][=C][Branch1][C][Br][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2] |
C[C@H](N=[S@@](N)(=O)C1CC1)c1ccco1 | 1,957,133,362 | [C][C@H1][Branch1][=C][N][=S@@][Branch1][C][N][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][O][Ring1][Branch1] |
Cc1cn2c(=O)c(C(=O)N3CC4(CCCN4C(=O)COc4ccccc4)C3)cnc2s1 | 1,842,682,185 | [C][C][=C][N][C][=Branch1][C][=O][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Branch1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=C][N][=C][Ring2][Ring1][O][S][Ring2][Ring1][=C] |
Cc1cc(C(=O)NN=Cc2ccc(C(N)=O)cc2)n[nH]1 | 764,794,960 | [C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][N][=C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][=N][NH1][Ring2][Ring1][Ring1] |
CC(C)CC(=O)N[C@@H]1C[C@H]2CC[C@H]1N(C(=O)Cc1ccc(F)cc1)C2 | 1,489,422,218 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][S] |
COC(=O)c1ccc([C@H](N)c2cnsc2)o1 | 687,179,823 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C@H1][Branch1][C][N][C][C][=N][S][C][=Ring1][Branch1][O][Ring1][N] |
CCN1CCCC[C@@H]1C(=O)N[C@H](C)CNCCCc1ccccc1C | 1,716,424,593 | [C][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C] |
O=C(NC[C@@H]1OC[C@@H]2CCN(C(=O)CCc3cccnc3)C[C@@H]21)c1cnn2ccccc12 | 1,787,852,345 | [O][=C][Branch2][Ring1][P][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C@@H1][Ring1][S][Ring2][Ring1][Ring1][C][C][=N][N][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1] |
COC(=O)NCCCNC[C@H]1[C@@H](C)C1(F)F | 1,982,687,336 | [C][O][C][=Branch1][C][=O][N][C][C][C][N][C][C@H1][C@@H1][Branch1][C][C][C][Ring1][Ring2][Branch1][C][F][F] |
CC1=CC[C@@](C)(C(=O)NC[C@H]2C[C@@H](NCCc3ccnn3C)C2)CC1 | 1,264,411,805 | [C][C][=C][C][C@@][Branch1][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@H1][C][C@@H1][Branch1][N][N][C][C][C][=C][C][=N][N][Ring1][Branch1][C][C][Ring1][=N][C][C][Ring2][Ring1][Branch2] |
CCN[C@@H](CN(CC1CC1)C(=O)OC(C)(C)C)c1c[nH]ccc1=N | 406,504,074 | [C][C][N][C@@H1][Branch2][Ring1][Branch2][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][NH1][C][=C][C][Ring1][=Branch1][=N] |
NS(=O)(=O)[C@H]1CCN(C(=O)NCC#Cc2cccc(F)c2)C1 | 338,084,131 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][#C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring2][Ring1][C] |
O=C(c1cccc(SC(F)(F)F)c1)N1CCO[C@@]2(CCOC2)C1 | 832,296,836 | [O][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][S][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][N][C][C][O][C@@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch2] |
Cc1sc2ncnc(SCC(=O)N[C@@H](c3ccccc3)c3ccc(F)cc3)c2c1C | 481,771,250 | [C][C][S][C][=N][C][=N][C][Branch2][Ring1][=C][S][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][=Branch2][C][=Ring2][Ring1][N][C] |
C[C@@H](Cn1c([C@H]2CCCCO2)nnc1N1CCCC1(C)C)N(C)C | 1,541,851,824 | [C][C@@H1][Branch2][Ring1][=C][C][N][C][Branch1][=Branch2][C@H1][C][C][C][C][O][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][C][C][Ring1][Branch1][Branch1][C][C][C][N][Branch1][C][C][C] |
FC1(F)CC[C@@H]1COC[C@@H]1CCCN1 | 1,886,335,029 | [F][C][Branch1][C][F][C][C][C@@H1][Ring1][Branch1][C][O][C][C@@H1][C][C][C][N][Ring1][Branch1] |