smiles
large_stringlengths 5
271
| zinc_id
int64 213
2.38B
| SELFIES
stringlengths 13
1.1k
|
|---|---|---|
CSCC[C@H](C)N[C@@H]1CCC[C@@H](C(N)=O)C1 | 1,970,109,112 | [C][S][C][C][C@H1][Branch1][C][C][N][C@@H1][C][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2] |
CCC[C@@H]1C[C@H]1CNC(=O)C(C)(C)[C@@H](C)N | 1,897,510,806 | [C][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][C][N] |
COc1ncccc1C(=O)CCC12CC(CN1)C2 | 2,058,069,033 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][C][Branch1][Branch1][C][N][Ring1][Branch1][C][Ring1][=Branch1] |
CN[C@H](C[C@@H]1[C@@H](C)[C@H]1C)[C@@](C)(O)[C@H](C)OC | 1,977,330,582 | [C][N][C@H1][Branch1][O][C][C@@H1][C@@H1][Branch1][C][C][C@H1][Ring1][Ring2][C][C@@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][C][C][O][C] |
Cc1ccncc1C(=O)NCCCNC(=O)[C@H]1CCCC[C@H]1C1CC1 | 1,742,796,237 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
CC(F)(F)C(=O)N1CC[C@@H](O)[C@H]1C(C)(C)C | 1,986,761,656 | [C][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] |
CCCN[C@H]([C@H]1CN(C)CCO1)[C@H](C)C(C)C | 319,490,410 | [C][C][C][N][C@H1][Branch1][N][C@H1][C][N][Branch1][C][C][C][C][O][Ring1][#Branch1][C@H1][Branch1][C][C][C][Branch1][C][C][C] |
CC(C)OC(=O)[C@]1(C(F)(F)F)CCNC1 | 82,557,194 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C@][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][N][C][Ring1][=Branch2] |
CCCCn1ncc(N[C@@H](CO)[C@@H](C)CC)c(Br)c1=O | 2,201,220,817 | [C][C][C][C][N][N][=C][C][Branch1][=N][N][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][C][C][C][=C][Branch1][C][Br][C][Ring1][#C][=O] |
CC[C@@H](CC(F)F)C(=O)N[C@H](C)CNC(=O)c1c[nH]cc1C1CC1 | 1,408,318,108 | [C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][Ring1][Branch1][C][C][C][Ring1][Ring1] |
CC/C=C(/C)C(=O)N1[C@H]2CC[C@H]1CN(C(=O)C1C=CC=CC=C1)C2 | 1,687,983,664 | [C][C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Ring1][Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][#Branch1][C][Ring1][S] |
CC[C@@H](CNC(=O)Cc1ccccc1F)NC(=O)[C@@H]1CC=CCC1 | 1,759,353,351 | [C][C][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][C][Ring1][=Branch1] |
C[C@@H]1CN(c2nnc(Cc3ccc(Cl)cc3)n2CCCN2CCOCC2)CC(C)(C)O1 | 1,743,299,663 | [C][C@@H1][C][N][Branch2][Ring1][P][C][=N][N][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][=N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][=C] |
Cn1ncc(Cl)c1[C@]1(N)CCCOC1 | 1,933,671,581 | [C][N][N][=C][C][Branch1][C][Cl][=C][Ring1][=Branch1][C@][Branch1][C][N][C][C][C][O][C][Ring1][#Branch1] |
Cc1nn(C)c(N2C[C@@H](F)C[C@H]2C)c1C=O | 1,976,705,624 | [C][C][=N][N][Branch1][C][C][C][Branch1][N][N][C][C@@H1][Branch1][C][F][C][C@H1][Ring1][=Branch1][C][=C][Ring1][=N][C][=O] |
OCc1cnccc1OC1(C2CC2)COC1 | 2,245,014,111 | [O][C][C][=C][N][=C][C][=C][Ring1][=Branch1][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][O][C][Ring1][#Branch1] |
CN1CCC(NC2=C(c3ccc(Cl)c(Cl)c3)C(=O)N(Cc3ccccn3)C2=O)CC1 | 1,873,028,641 | [C][N][C][C][C][Branch2][Ring2][=Branch2][N][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=O][C][C][Ring2][Ring1][=N] |
Cc1cc(Br)cnc1C(=O)CCc1ccc(Cl)cc1 | 2,269,716,487 | [C][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
CCc1ncc(N)c(N2C[C@H](F)C[C@H]2C)n1 | 2,244,423,272 | [C][C][C][=N][C][=C][Branch1][C][N][C][Branch1][N][N][C][C@H1][Branch1][C][F][C][C@H1][Ring1][=Branch1][C][=N][Ring1][=C] |
CC(C)(C)[C@@H]1NC[C@@]1(NC1CCCC1)C(=O)O | 2,305,702,171 | [C][C][Branch1][C][C][Branch1][C][C][C@@H1][N][C][C@@][Ring1][Ring2][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O] |
C=CC(C)(C)C(=O)N1CCC2(CN(C(=O)c3n[nH]cc3C)C2)C1 | 1,019,008,142 | [C][=C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C][N][Branch1][=N][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][C][C][Ring1][N][C][Ring1][S] |
CCCN(C(=O)c1coc(OC)n1)[C@H]1CCN(Cc2ccccc2)C1 | 1,366,803,136 | [C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][O][C][Branch1][Ring1][O][C][=N][Ring1][#Branch1][C@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] |
Brc1ccc2c(c1)N(C[C@H]1CNCC3(CCC3)O1)CC2 | 1,969,593,230 | [Br][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][P][C][C@H1][C][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring1][=Branch2][C][C][Ring1][S] |
C=CCNC(=O)[C@H](C)N1CC[C@H]1CN(C)C(=O)/C=C(\C)CC | 1,234,130,611 | [C][=C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][C@H1][Ring1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][/C][=C][Branch1][C][\C][C][C] |
CCNc1ncc(C(=O)N2CCC[C@@]3(C2)OCc2ccccc23)s1 | 372,310,633 | [C][C][N][C][=N][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C@@][Branch1][Ring2][C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][S][Ring2][Ring1][Branch1] |
COC[C@@H](C)C(=O)N1C[C@H](O)[C@H](NC(=O)Cc2cnoc2)C1 | 1,406,395,981 | [C][O][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][=N][O][C][=Ring1][Branch1][C][Ring1][#C] |
C[C@H]1OCC[C@@H]1C(=O)NNC(=O)CNc1ccccn1 | 911,502,540 | [C][C@H1][O][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=N][Ring1][=Branch1] |
Cc1ccc(C(=O)N[C@H](C)CNC(=O)c2ccc3occc3c2)cn1 | 1,533,640,392 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=N][Ring2][Ring1][Branch2] |
CCC1(CN2CC(OCC(C)C)C2)CC(N)C1 | 2,213,239,356 | [C][C][C][Branch1][P][C][N][C][C][Branch1][Branch2][O][C][C][Branch1][C][C][C][C][Ring1][=Branch2][C][C][Branch1][C][N][C][Ring1][#C] |
C#CCC[C@@H](O)CNC(=O)C[C@@H]1C(=O)Nc2c(F)cccc21 | 935,806,617 | [C][#C][C][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C@@H1][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring1][O] |
COc1cc(OC)cc(-c2nnc(S/C(=C/c3cc([N+](=O)[O-])cc(OC)c3OC)C(=O)O)o2)c1 | 408,635,139 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring2][N][C][=N][N][=C][Branch2][Ring1][P][S][/C][=Branch2][Ring1][#Branch1][=C][/C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][O][C][C][=Branch1][C][=O][O][O][Ring2][Ring1][Branch2][=C][Ring2][Ring1][S] |
COc1ncc([C@H](N)[C@@H]2OC[C@H]3CCC[C@@H]32)cn1 | 2,218,092,497 | [C][O][C][=N][C][=C][Branch1][P][C@H1][Branch1][C][N][C@@H1][O][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][Ring1][Branch2][C][=N][Ring1][S] |
CN[C@@H]1CCC[C@H]1NC(=O)[C@@H](C)C1CCC1 | 715,715,260 | [C][N][C@@H1][C][C][C][C@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][C][C][Ring1][Ring2] |
CO[C@@H]1CC[C@@H](CN=c2[nH]cc(C)nc2C)C1 | 2,006,315,361 | [C][O][C@@H1][C][C][C@@H1][Branch1][#C][C][N][=C][NH1][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][C][Ring1][#C] |
CCSc1cc(CNC(=O)NC[C@H]2CCN2C(C)(C)C)ccn1 | 661,046,765 | [C][C][S][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Ring1][Ring2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][Ring2][Ring1][Ring2] |
Cc1ccc([C@@H](Cn2ccnc2)NC(=O)N2CCC(OC[C@H]3CCOC3)CC2)c(C)c1 | 542,410,630 | [C][C][=C][C][=C][Branch2][Ring2][Ring2][C@@H1][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][O][C][C@H1][C][C][O][C][Ring1][Branch1][C][C][Ring1][=N][C][Branch1][C][C][=C][Ring2][Ring1][=C] |
CCOC(=O)[C@H](CN)Cc1cc(C)ccc1N | 76,159,988 | [C][C][O][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][N][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N] |
CCc1nc(CNCc2cn(C)nc2C)c(C)o1 | 2,042,458,036 | [C][C][C][=N][C][Branch1][#C][C][N][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][Branch1][C][C][O][Ring1][S] |
CCN[C@H](c1sccc1Br)[C@@H]1Cc2nnc(C)n2C1 | 2,111,440,215 | [C][C][N][C@H1][Branch1][=Branch2][C][S][C][=C][C][=Ring1][Branch1][Br][C@@H1][C][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][Ring1][=Branch2] |
C=CCSCCn1c(CN2CCCC2=O)nnc1N1C[C@@H](N2CCOCC2)[C@H](CC)C1 | 1,301,617,404 | [C][=C][C][S][C][C][N][C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][=N][N][=C][Ring1][N][N][C][C@@H1][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C@H1][Branch1][Ring1][C][C][C][Ring1][=N] |
CCN1CCC[C@H]1CN(C)CC1(CNC)CC1 | 1,945,915,541 | [C][C][N][C][C][C][C@H1][Ring1][Branch1][C][N][Branch1][C][C][C][C][Branch1][Ring2][C][N][C][C][C][Ring1][=Branch1] |
CN(C)C1CCN(c2ccc(NC(=O)c3ccc4c(c3)Cc3ccccc3-4)cc2F)CC1 | 728,254,669 | [C][N][Branch1][C][C][C][C][C][N][Branch2][Ring2][Branch2][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1][F][C][C][Ring2][Ring1][=N] |
CCC[S@](N)(=O)=N[C@H]1C[C@H]2[C@@H](C1)C2(F)F | 1,959,916,451 | [C][C][C][S@][Branch1][C][N][=Branch1][C][=O][=N][C@H1][C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Branch1][C][F][F] |
C[C@H](CN[C@@H]1CCN[C@@H]1C1CC1)OC(F)F | 1,991,521,357 | [C][C@H1][Branch1][#C][C][N][C@@H1][C][C][N][C@@H1][Ring1][Branch1][C][C][C][Ring1][Ring1][O][C][Branch1][C][F][F] |
CN[C@@H](COc1ccc(F)c(Br)c1)C1CCOCC1 | 2,142,972,403 | [C][N][C@@H1][Branch1][P][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2][C][C][C][O][C][C][Ring1][=Branch1] |
Cc1n[nH]c(C)c1CNC[C@H]1C[C@@H]1CC(=O)O | 2,299,395,452 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][C@H1][C][C@@H1][Ring1][Ring1][C][C][=Branch1][C][=O][O] |
C=CS(=O)(=O)N(C)[C@@H]1CC[C@@H]2C[C@@H]21 | 1,878,700,965 | [C][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][C][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][=Branch1] |
N=C(N)SCC(=O)Nc1cc([C@H]2CCCCN2C(=O)C(=O)Nc2cccnc2)[nH]n1 | 1,817,212,128 | [N][=C][Branch1][C][N][S][C][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][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][NH1][N][=Ring2][Ring1][=Branch1] |
O=C(N[C@@H]1CCCN(CCCO)C1)[C@@H]1CCC(=O)N(Cc2ccccc2)[C@H]1c1ccccc1 | 1,556,663,253 | [O][=C][Branch1][S][N][C@@H1][C][C][C][N][Branch1][Branch1][C][C][C][O][C][Ring1][#Branch2][C@@H1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(C)=CC[C@H](N)CN(C)Cc1c(Br)c(C)nn1C | 1,877,231,840 | [C][C][Branch1][C][C][=C][C][C@H1][Branch1][C][N][C][N][Branch1][C][C][C][C][=C][Branch1][C][Br][C][Branch1][C][C][=N][N][Ring1][#Branch1][C] |
CCC1(C(=O)N[C@H](C)c2ncc[nH]2)CC(N)C1 | 2,213,235,527 | [C][C][C][Branch1][P][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=N][C][=C][NH1][Ring1][Branch1][C][C][Branch1][C][N][C][Ring1][#C] |
CC(C)(C)OC(=O)N[C@@H]1CCc2ccccc2N([C@@H]2CCN(CC(F)(F)F)C2=O)C1 | 1,647,209,779 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][Ring2][C@@H1][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][=O][C][Ring2][Ring1][=Branch1] |
CCCC[C@](C)(F)C(=O)N(C)C[C@@H]1CCN1C(=O)c1ncoc1C | 1,384,885,284 | [C][C][C][C][C@][Branch1][C][C][Branch1][C][F][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C] |
CCn1cc(Br)c(CN(C)C[C@@H]2C[C@@H](C)CC[C@H]2O)n1 | 2,181,196,932 | [C][C][N][C][=C][Branch1][C][Br][C][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][C@@H1][C][C@@H1][Branch1][C][C][C][C][C@H1][Ring1][#Branch1][O][=N][Ring2][Ring1][C] |
COc1cccc(C(=O)NCCN(C)Cc2cc(C)ccc2OC)c1 | 1,403,753,024 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][=C][Ring2][Ring1][#Branch1] |
COCC(=O)NC1CCN(c2nnc(Cc3ccsc3)n2C[C@H]2CC[C@H](C)C2)CC1 | 1,712,111,556 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][=N][C][=N][N][=C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][Ring1][O][C][C@H1][C][C][C@H1][Branch1][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2] |
C[C@H](C(=O)N1CC[C@@H]2C[C@@H](N)CC[C@H]21)C1CC1 | 1,940,533,892 | [C][C@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][C][C@@H1][Branch1][C][N][C][C][C@H1][Ring1][#Branch1][Ring1][#Branch2][C][C][C][Ring1][Ring1] |
CCOC(=O)[C@@H](CC)OC(=O)[C@H](OC)C1CC1 | 1,345,676,146 | [C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][Ring1][O][C][C][C][C][Ring1][Ring1] |
C#CCCN1CCC[C@]2(CCN(C(=O)Cc3cncn3C)C2)C1 | 1,040,492,924 | [C][#C][C][C][N][C][C][C][C@][Branch2][Ring1][=Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][N][=C][N][Ring1][Branch1][C][C][Ring1][=C][C][Ring2][Ring1][Ring1] |
C[C@@H]1N[C@H](C)N(C[C@@H]2CCC(F)(F)C2)C1=O | 1,939,473,999 | [C][C@@H1][N][C@H1][Branch1][C][C][N][Branch1][#C][C][C@@H1][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][C][Ring1][=C][=O] |
COC[C@@H](C)[C@@H](C)C(=O)OCC(=O)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1 | 812,625,750 | [C][O][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][C][Ring2][Ring1][C] |
O=C(c1cnc2c(c1)CCC2)[C@H](O)[C@@H]1CCOC1 | 2,319,989,596 | [O][=C][Branch1][S][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C@H1][Branch1][C][O][C@@H1][C][C][O][C][Ring1][Branch1] |
CC(C)(C)Cc1nnc(N2CC[C@]3(CCS(=O)(=O)C3)C2)n1Cc1cc(F)ccc1F | 1,597,269,559 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=N][N][=C][Branch2][Ring1][=Branch1][N][C][C][C@][Branch1][=N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][Ring1][O][N][Ring1][S][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] |
Cn1ccnc1CN1CCC(C(=O)NC2(C(N)=O)CC2)CC1 | 1,772,898,958 | [C][N][C][=C][N][=C][Ring1][Branch1][C][N][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch1][C][C][Ring1][#C] |
C[C@H]1C[C@]1(C)C(=O)Nc1ccc(C2(NC(=O)c3n[nH]c4cc(Cl)ccc34)CCC2)cc1 | 1,790,427,838 | [C][C@H1][C][C@][Ring1][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1] |
CN(CC(C)(C)O)C(=O)[C@@H]1CCC[C@@H]2C[C@@H]21 | 611,755,107 | [C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][#Branch1] |
CC(=O)N[C@H](C(=O)NCCN=c1cc(C)[nH]cc1C#N)C(C)(C)C | 1,093,713,711 | [C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][=C][C][=C][Branch1][C][C][NH1][C][=C][Ring1][#Branch1][C][#N][C][Branch1][C][C][Branch1][C][C][C] |
CCC(=CC(=O)N1CCC[C@@H]1CN(C)C(=O)[C@@H](OC)C1CC1)CC | 1,508,270,610 | [C][C][C][=Branch2][Ring1][S][=C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][O][C][C][C][C][Ring1][Ring1][C][C] |
Cc1cc(C(=O)N[C@@H](C)CCCNC(=O)C2CCCCCC2)n(C)n1 | 1,280,796,005 | [C][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][#Branch1][N][Branch1][C][C][N][=Ring2][Ring1][Branch2] |
O=C(NS(=O)(=O)c1ccc(F)cc1F)c1cccc(F)c1Cl | 173,879,270 | [O][=C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Cl] |
CCOC(=O)[C@@](C)(N)c1cccc2c1ccn2C | 1,951,796,901 | [C][C][O][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][Branch1][C] |
O=C(NCc1ccc(N2CCOCC2)nc1)C(=O)N[C@H]1CCO[C@@H]1c1ccc(F)c(F)c1 | 581,120,326 | [O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][C][=Branch1][C][=O][N][C@H1][C][C][O][C@@H1][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] |
CNc1ncnc(N2CC[C@]23C[C@@H](CN)C3)c1C | 2,061,767,913 | [C][N][C][=N][C][=N][C][Branch1][S][N][C][C][C@][Ring1][Ring2][C][C@@H1][Branch1][Ring1][C][N][C][Ring1][=Branch1][=C][Ring1][#C][C] |
NC(=NOCc1oncc1C(=O)O)c1nccc2ccccc12 | 1,610,636,915 | [N][C][=Branch1][S][=N][O][C][C][O][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] |
COC(C)(C)CN(C)C(=O)CCC[C@@H](C)N | 404,316,908 | [C][O][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C@@H1][Branch1][C][C][N] |
Cc1ncsc1Cn1cc(C(N)=S)cn1 | 1,932,235,453 | [C][C][N][=C][S][C][=Ring1][Branch1][C][N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=S][C][=N][Ring1][Branch2] |
CCc1n[nH]cc1C(=O)N(C)C[C@H]1CCCCN1C(=O)C[C@@H](C)CC | 1,512,507,968 | [C][C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][C] |
CCN1CCCC[C@H](N)[C@H]1c1ccc(OC)nc1 | 253,202,138 | [C][C][N][C][C][C][C][C@H1][Branch1][C][N][C@H1][Ring1][Branch2][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2] |
CC(C)(C)OC(=O)N1CC[C@@](O)([C@@H](N)c2cccc(O)c2)C2(CC2)C1 | 2,065,979,406 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][O][Branch1][S][C@@H1][Branch1][C][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring2][Ring1][C] |
CC(C)(C)[C@@H]1CCC[C@](NC(=O)c2cn(C[C@H]3CNC(=O)O3)nn2)(C(F)(F)F)CC1 | 1,439,127,892 | [C][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][C][C@][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][N][Branch1][N][C][C@H1][C][N][C][=Branch1][C][=O][O][Ring1][=Branch1][N][=N][Ring1][N][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][#Branch2] |
CN[C@H]1CN(C2CC2)C[C@H]1c1ccncc1C | 2,000,073,228 | [C][N][C@H1][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C@H1][Ring1][Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C] |
C[C@H]1OCC[C@@H]1CCN(C)C(=O)c1ccc(Br)cn1 | 1,885,674,109 | [C][C@H1][O][C][C][C@@H1][Ring1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1] |
Cc1cc(C(=O)N2CC[C@@H](CNC(=O)[C@@H]3C[C@H](O)CN3)[C@H]2c2cccnc2)n(C(F)F)n1 | 1,807,704,151 | [C][C][C][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Branch1][C][O][C][N][Ring1][=Branch1][C@H1][Ring1][#C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][=Branch1][C][Branch1][C][F][F][N][=Ring2][Ring1][#C] |
CC[C@@H]1[C@H](N[C@@H]2C[C@H]3CC[C@@H](N3)[C@@H]2C)CCN1C(=O)OC(C)(C)C | 709,360,332 | [C][C][C@@H1][C@H1][Branch1][P][N][C@@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][N][Ring1][Branch1][C@@H1][Ring1][Branch2][C][C][C][N][Ring1][#C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CC1(C)CCN(C2(CN)C[C@H]3C[C@@H]3C2)CCO1 | 1,947,804,751 | [C][C][Branch1][C][C][C][C][N][Branch1][#C][C][Branch1][Ring1][C][N][C][C@H1][C][C@@H1][Ring1][Ring1][C][Ring1][Branch2][C][C][O][Ring1][S] |
COc1ccc(C[C@](C)(CO)NC(=O)Nc2ccn(CCN3CCNC3=O)n2)cc1OC | 1,664,799,931 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][C@][Branch1][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][O][C][C][N][C][C][N][C][Ring1][Branch1][=O][N][=Ring1][=N][C][=C][Ring2][Ring1][N][O][C] |
CC(C)N(CCN(C)C(=O)[C@@]1(C)C[C@@H]2C[C@@H]2C1)C(=O)[C@@H]1CC12CC2 | 1,413,415,940 | [C][C][Branch1][C][C][N][Branch2][Ring1][Branch2][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][#Branch1][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][C][C][Ring1][Ring1] |
CCC[C@H](C)[C@@H](CN)N1CCC[C@H]1CN(C)C | 251,312,526 | [C][C][C][C@H1][Branch1][C][C][C@@H1][Branch1][Ring1][C][N][N][C][C][C][C@H1][Ring1][Branch1][C][N][Branch1][C][C][C] |
C=CC(=O)N[C@@H]1CCN(C)[C@@H]1c1ccc(F)cc1 | 1,346,091,267 | [C][=C][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][C][C][C@@H1][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
C[C@H](C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=C/c3cccnc3)C[C@@H]21)n1ccccc1=O | 1,788,744,784 | [C][C@H1][Branch2][Ring2][Branch1][C][=Branch1][C][=O][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][N][C][=C][C][=C][C][Ring1][=Branch1][=O] |
CCN1CCN(C(=O)Cc2ccc(NC(=O)N3CCN(C[C@H](C)O)C[C@@H]3C)cc2)CC1 | 1,476,234,918 | [C][C][N][C][C][N][Branch2][Ring2][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch1][C][C@H1][Branch1][C][C][O][C][C@@H1][Ring1][#Branch2][C][C][=C][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][=N] |
C#C[C@@H](NC(=O)C(=O)Nc1ccc(CCC(N)=O)cc1)[C@@H]1CCCO1 | 1,116,645,652 | [C][#C][C@@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=C][Ring1][O][C@@H1][C][C][C][O][Ring1][Branch1] |
Cc1nn(C)c(C)c1[C@@H](NC(=O)NC[C@@H]1CCC=CO1)C(F)(F)F | 782,065,740 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C@@H1][Branch1][S][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][=C][O][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
CCc1nonc1CNC[C@H]1C[C@H]1C(F)(F)F | 2,251,611,724 | [C][C][C][=N][O][N][=C][Ring1][Branch1][C][N][C][C@H1][C][C@H1][Ring1][Ring1][C][Branch1][C][F][Branch1][C][F][F] |
CNC[C@@H]1CCN(C(=O)/C=C\C2CC2)C1 | 381,604,981 | [C][N][C][C@@H1][C][C][N][Branch1][N][C][=Branch1][C][=O][/C][=C][\C][C][C][Ring1][Ring1][C][Ring1][N] |
Cc1nc2ccccn2c1C(=O)Nc1ccc(N2CCOCC2)cc1 | 44,442,896 | [C][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N] |
CCCCCSC[C@](N)(C(N)=O)C1(C)CC1 | 1,990,198,251 | [C][C][C][C][C][S][C][C@][Branch1][C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][C][C][Ring1][Ring2] |
C[C@H]1CN([C@@H](C)CNC(=O)c2cccc(F)c2Cl)C[C@@H](C)O1 | 654,057,080 | [C][C@H1][C][N][Branch2][Ring1][#Branch1][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Cl][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][Branch1] |
C[C@@H]1COC[C@H]1Oc1cccc(C(=O)O)c1 | 703,532,386 | [C][C@@H1][C][O][C][C@H1][Ring1][Branch1][O][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2] |
C=CCNC(=S)NNC(=O)c1n[nH]c2c1C[C@@H](C)CC2 | 899,939,570 | [C][=C][C][N][C][=Branch1][C][=S][N][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][C][C@@H1][Branch1][C][C][C][C][Ring1][#Branch1] |