smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C[C@@H]1OCC[C@@H]1C[C@H](O)[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1F | 1,897,098,207 | [C][C@@H1][O][C][C][C@@H1][Ring1][Branch1][C][C@H1][Branch1][C][O][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Ring1][=N][F] |
CCOC(C)(C)C1=N[C@@H](C(=O)O)CS1 | 308,545,347 | [C][C][O][C][Branch1][C][C][Branch1][C][C][C][=N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][S][Ring1][Branch2] |
Cc1cc(-c2ccncc2)nn1CCNC(=O)c1ccc(N(C)C)cc1 | 585,361,567 | [C][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2] |
CC(C)(CN[C@@H]1[C@@H]2CCO[C@H]21)[C@@H](N)C1CC1 | 1,984,429,167 | [C][C][Branch1][C][C][Branch1][=N][C][N][C@@H1][C@@H1][C][C][O][C@H1][Ring1][Branch1][Ring1][=Branch1][C@@H1][Branch1][C][N][C][C][C][Ring1][Ring1] |
O=C(/C=C\C1CC1)NCCN1CCSCC1 | 491,932,045 | [O][=C][Branch1][Branch2][/C][=C][\C][C][C][Ring1][Ring1][N][C][C][N][C][C][S][C][C][Ring1][=Branch1] |
COC(=O)/C=C/[C@H](C)NC(=O)C(C)=C1CCC1 | 1,522,586,823 | [C][O][C][=Branch1][C][=O][/C][=C][/C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][=C][C][C][C][Ring1][Ring2] |
C=CCCNCCCC[C@H](C)NC(=O)[C@H]1CCN(C(C)=O)C1 | 1,176,376,513 | [C][=C][C][C][N][C][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][Branch2] |
CN(CC(=O)NC(N)=O)C[C@H]1CCN(C(=O)[C@@H]2CC23CC3)C1 | 1,404,594,351 | [C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][N][=O][C][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][C][C][Ring1][Ring1][C][Ring1][N] |
CC(C)(CN)CCN[C@H]1CCN(C2CC2)C1 | 721,164,464 | [C][C][Branch1][C][C][Branch1][Ring1][C][N][C][C][N][C@H1][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][Branch2] |
NC(=O)C1(C(=O)N[C@@H]2CCN(C[C@@H](O)CC(F)(F)F)C2)CC1 | 1,479,961,470 | [N][C][=Branch1][C][=O][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][#C][C][C@@H1][Branch1][C][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=N][C][C][Ring2][Ring1][Ring1] |
CC[C@@H]1CC[C@H](C)N1[C@@H]1CNCC[C@]1(C)O | 300,888,046 | [C][C][C@@H1][C][C][C@H1][Branch1][C][C][N][Ring1][=Branch1][C@@H1][C][N][C][C][C@][Ring1][=Branch1][Branch1][C][C][O] |
C1C[C@@H]2OCC[C@@]2(CNOCC2CC2)C1 | 720,167,313 | [C][C][C@@H1][O][C][C][C@@][Ring1][Branch1][Branch1][#Branch2][C][N][O][C][C][C][C][Ring1][Ring1][C][Ring1][#C] |
C=CCNC(=O)Nc1ccc(NC(=O)[C@H]2C[C@]23CCNC3)cc1 | 444,150,260 | [C][=C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C@H1][C][C@][Ring1][Ring1][C][C][N][C][Ring1][Branch1][C][=C][Ring1][S] |
CCc1conc1CNCc1cncn1C | 1,990,721,464 | [C][C][C][=C][O][N][=C][Ring1][Branch1][C][N][C][C][=C][N][=C][N][Ring1][Branch1][C] |
C[C@@H](CNC(=N)N(C)C1CC1)CC(F)F | 849,046,099 | [C][C@@H1][Branch1][S][C][N][C][=Branch1][C][=N][N][Branch1][C][C][C][C][C][Ring1][Ring1][C][C][Branch1][C][F][F] |
CC/C=C\CCN(C)[C@@H](C)CNC(=O)c1cc(Br)n[nH]1 | 1,734,038,948 | [C][C][/C][=C][\C][C][N][Branch1][C][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=N][NH1][Ring1][=Branch1] |
COC[C@H](CCNC(=O)[C@@H](C)Oc1ccccc1C(F)(F)F)OC | 617,234,192 | [C][O][C][C@H1][Branch2][Ring1][=N][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][O][C] |
COC(=O)/C(C)=C\CNC(=O)CCN1C(=O)CCNC1=S | 927,973,562 | [C][O][C][=Branch1][C][=O][/C][Branch1][C][C][=C][\C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][N][C][Ring1][#Branch1][=S] |
CC[C@](C)(N)CN(C)C[C@H]1C[C@H]1OC | 1,887,307,294 | [C][C][C@][Branch1][C][C][Branch1][C][N][C][N][Branch1][C][C][C][C@H1][C][C@H1][Ring1][Ring1][O][C] |
CC(C)[C@@H](CN(CC(F)F)C1CC1)C(=N)NO | 397,502,498 | [C][C][Branch1][C][C][C@@H1][Branch1][S][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][C][C][Ring1][Ring1][C][=Branch1][C][=N][N][O] |
CCO[C@@H](C(=O)N[C@@H]1CCCN(C)C1)C1CC1 | 625,298,036 | [C][C][O][C@@H1][Branch1][P][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][C][C][C][Ring1][#Branch1][C][C][C][Ring1][Ring1] |
CCc1nnc(N2CC[C@@H](C3CCOCC3)C2)n1C[C@H]1CCCOC1 | 1,395,942,676 | [C][C][C][=N][N][=C][Branch2][Ring1][C][N][C][C][C@@H1][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][Ring1][O][N][Ring1][S][C][C@H1][C][C][C][O][C][Ring1][=Branch1] |
CC(C)CONC(=O)c1cc(O)cc(O)c1 | 133,455,754 | [C][C][Branch1][C][C][C][O][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2] |
C[C@H]1CN(c2ccc(C(=O)N3CCC(C(=O)N4CCc5ccccc54)CC3)cn2)C[C@H](C)O1 | 195,688,036 | [C][C@H1][C][N][Branch2][Ring2][=N][C][=C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring1][P][C][=N][Ring2][Ring1][=Branch2][C][C@H1][Branch1][C][C][O][Ring2][Ring1][S] |
C#Cc1cncc(C(=O)N2C[C@H]3CN(C(=O)[C@H](C)OC)C[C@H]3C2)c1 | 961,124,104 | [C][#C][C][=C][N][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][C][C@H1][Ring1][O][C][Ring1][=C][=C][Ring2][Ring1][=Branch1] |
CCn1ncnc1[C@]1(N)CCCN(C(=O)OC(C)(C)C)C12CCCC2 | 2,083,815,095 | [C][C][N][N][=C][N][=C][Ring1][Branch1][C@][Branch1][C][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C][C][C][C][C][Ring1][Branch1] |
COc1ccc(CN[C@@H](CCCl)COCc2ccccc2)nn1 | 1,902,969,862 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C@@H1][Branch1][Ring2][C][C][Cl][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring2][Ring1][Branch1] |
CCOC(=O)c1ccc(CN([C@H](CC)C(=O)Nc2ccc(Cl)cc2)S(C)(=O)=O)o1 | 1,871,879,013 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][Branch2][Ring1][=Branch1][C@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][O][Ring2][Ring1][Branch2] |
Cc1ccc(CC[C@H](ON)C(=O)O)cc1 | 77,252,486 | [C][C][=C][C][=C][Branch1][=N][C][C][C@H1][Branch1][Ring1][O][N][C][=Branch1][C][=O][O][C][=C][Ring1][=C] |
CCOc1ccc(-c2nc(C[S@](=O)Cc3csc(Br)c3)cs2)cc1 | 609,244,435 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][C][Branch1][P][C][S@][=Branch1][C][=O][C][C][=C][S][C][Branch1][C][Br][=C][Ring1][=Branch1][=C][S][Ring1][#C][C][=C][Ring2][Ring1][Branch1] |
C[C@H](CN1CC[C@H]2[C@@H]1C[C@H]2N)N1CCCCC1 | 1,909,071,423 | [C][C@H1][Branch1][=C][C][N][C][C][C@H1][C@@H1][Ring1][Branch1][C][C@H1][Ring1][Ring2][N][N][C][C][C][C][C][Ring1][=Branch1] |
CCS(=O)(=O)NCC(=O)N(C)CCNc1nc(C)ccc1C#N | 1,102,012,468 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][#N] |
Cc1ccc(CNCCCC(N)=O)cc1C | 37,659,553 | [C][C][=C][C][=C][Branch1][O][C][N][C][C][C][C][Branch1][C][N][=O][C][=C][Ring1][=C][C] |
Cc1ccc(NCc2cnnn2C)cc1N | 394,893,278 | [C][C][=C][C][=C][Branch1][O][N][C][C][=C][N][=N][N][Ring1][Branch1][C][C][=C][Ring1][=C][N] |
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CC1Cc3ccccc3C1)C2)c1cnn2ccncc12 | 1,797,061,592 | [O][=C][Branch2][Ring2][Branch1][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring2][Ring1][Ring2][C][C][=N][N][C][=C][N][=C][C][=Ring1][=Branch2][Ring1][=Branch1] |
Cc1nc2c(C(C)C)cncn2c1C(=O)O | 258,493,278 | [C][C][N][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][N][=C][N][Ring1][=Branch2][C][=Ring1][N][C][=Branch1][C][=O][O] |
C[C@@H]1[C@@H](NC[C@]2(O)CCN(Cc3ccccc3)C2)C[C@H]2CC[C@H]1N2C(=O)OC(C)(C)C | 709,462,399 | [C][C@@H1][C@@H1][Branch2][Ring1][Branch2][N][C][C@][Branch1][C][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][C@H1][C][C][C@H1][Ring2][Ring1][=Branch1][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
COc1cccc(C2CCN(C(=O)C(=O)NC3CCN([C@H]4CCC[C@@H]4O)CC3)CC2)c1 | 558,107,856 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][C@H1][C][C][C][C@@H1][Ring1][Branch1][O][C][C][Ring1][N][C][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][=N] |
CCc1conc1CN1C[C@H](C)[C@H]1C(=O)O | 1,990,725,730 | [C][C][C][=C][O][N][=C][Ring1][Branch1][C][N][C][C@H1][Branch1][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O] |
Cc1ccc([C@@H](C)C(=O)N(C)C[C@@H](C)NCc2noc(C(C)C)n2)o1 | 1,448,733,851 | [C][C][=C][C][=C][Branch2][Ring2][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][C][=N][O][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2][O][Ring2][Ring1][Branch2] |
CCc1ccc2c(c1)[C@H](CCNC(=O)[C@@H]1C[C@H](C)O[C@H]1C)C(=O)N2 | 631,203,804 | [C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Branch1][C][C][O][C@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1] |
C[C@@H]1C[C@@](O)(C2=CCOCC2)CCN1C | 1,928,207,707 | [C][C@@H1][C][C@@][Branch1][C][O][Branch1][=Branch2][C][=C][C][O][C][C][Ring1][=Branch1][C][C][N][Ring1][=N][C] |
CC(C)(C)OC(=O)N1CC[C@H]2OCCN(C(=O)c3csc(Br)c3)[C@H]2C1 | 2,065,740,975 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@H1][O][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][Br][=C][Ring1][=Branch1][C@H1][Ring1][=C][C][Ring2][Ring1][C] |
CC[C@H]1CN(CC2CC(CO)C2)CCCO1 | 1,900,536,402 | [C][C][C@H1][C][N][Branch1][N][C][C][C][C][Branch1][Ring1][C][O][C][Ring1][=Branch1][C][C][C][O][Ring1][=C] |
C[C@@H]1C[C@@H](C)C1(CN)N(C)C1CCN(C(=O)OC(C)(C)C)CC1 | 1,900,945,468 | [C][C@@H1][C][C@@H1][Branch1][C][C][C][Ring1][Branch1][Branch1][Ring1][C][N][N][Branch1][C][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N] |
C[C@@H]1C[C@H](NCC(C)(C)OCCO)[C@@H]1C | 336,662,573 | [C][C@@H1][C][C@H1][Branch1][=C][N][C][C][Branch1][C][C][Branch1][C][C][O][C][C][O][C@@H1][Ring1][=N][C] |
O=C(c1cncc2cnccc12)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1C[C@@]1(F)Cl)CCO2 | 1,840,246,113 | [O][=C][Branch1][#C][C][=C][N][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][O][C][C@][Branch1][Ring2][C][Ring1][#Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][C@@H1][C][C@@][Ring1][Ring1][Branch1][C][F][Cl][C][C][O][Ring1][=C] |
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)NCc2cccc(CS(C)(=O)=O)c2)cc1 | 749,195,072 | [C][N][C][C][C][/C][Ring1][Branch1][=N][/S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O][C][=C][Ring2][Ring1][=Branch1] |
CCN(CCO)c1ccc(NC(=O)C2CC2)cc1 | 70,242,188 | [C][C][N][Branch1][Ring2][C][C][O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N] |
C=CCOCCN[C@@H](C)C[C@H](C)NC(=O)c1cn(CCOC)nn1 | 1,134,345,839 | [C][=C][C][O][C][C][N][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][Branch1][C][C][O][C][N][=N][Ring1][=Branch2] |
NC[C@@H]1CCCN(C(=O)[C@@H]2[C@H]3[C@H]4C[C@@H]2C[C@H]43)C1 | 1,909,440,916 | [N][C][C@@H1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][C@H1][C@H1][C][C@@H1][Ring1][Branch1][C][C@H1][Ring1][Branch1][Ring1][=Branch1][C][Ring1][#C] |
Cc1nnc(SCc2nc(-c3ccc(Cl)c(Cl)c3)no2)n1Cc1ccccc1 | 545,526,272 | [C][C][=N][N][=C][Branch2][Ring1][#Branch2][S][C][C][=N][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=N][O][Ring1][=N][N][Ring2][Ring1][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCCCO[C@H]1C[C@H](NC(=O)NC2CCN(S(=O)(=O)c3cnn(C)c3)CC2)C1(C)C | 483,782,380 | [C][C][C][C][O][C@H1][C][C@H1][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][Ring1][#C][C][Ring2][Ring1][#Branch1][Branch1][C][C][C] |
CCN1CC[C@@H](C2(OCCC(=O)O)CC(N)C2)S1(=O)=O | 2,291,038,999 | [C][C][N][C][C][C@@H1][Branch2][Ring1][Ring2][C][Branch1][=Branch2][O][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][N][C][Ring1][O][S][Ring1][S][=Branch1][C][=O][=O] |
C[C@@H]1C[C@@H]1NC[C@@H](N)Cc1cncs1 | 719,061,405 | [C][C@@H1][C][C@@H1][Ring1][Ring1][N][C][C@@H1][Branch1][C][N][C][C][=C][N][=C][S][Ring1][Branch1] |
CC(C)OCCN(C)[C@@H](C)[C@]1(C)CCN1 | 1,959,733,290 | [C][C][Branch1][C][C][O][C][C][N][Branch1][C][C][C@@H1][Branch1][C][C][C@][Branch1][C][C][C][C][N][Ring1][Branch1] |
CC[C@H]1CCCC[C@H]1C(=O)NCCNC(=O)CCC1CCOCC1 | 1,292,737,324 | [C][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][O][C][C][Ring1][=Branch1] |
C[C@H](N)Cc1cncn1CCCOC(F)F | 1,899,635,884 | [C][C@H1][Branch1][C][N][C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][O][C][Branch1][C][F][F] |
CCOc1ccc2nc(NC(=O)[C@H]3CCCN(CC(=O)OC(C)(C)C)C3=O)sc2c1 | 1,264,239,886 | [C][C][O][C][=C][C][=C][N][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][#C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C][=O][S][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O] |
C[C@]1([C@H]2CCN2)N[C@H](CC(F)(F)F)CO1 | 1,959,747,421 | [C][C@][Branch1][#Branch1][C@H1][C][C][N][Ring1][Ring2][N][C@H1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][O][Ring1][=C] |
Fc1cncc(-c2noc([C@@H]3C=CCNC3)n2)c1 | 2,041,803,011 | [F][C][=C][N][=C][C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C@@H1][C][=C][C][N][C][Ring1][=Branch1][=N][Ring1][O][=C][Ring1][P] |
C[C@@H](N(C)Cc1c[nH][nH]c1=N)C(F)(F)F | 1,962,103,513 | [C][C@@H1][Branch1][=C][N][Branch1][C][C][C][C][=C][NH1][NH1][C][Ring1][Branch1][=N][C][Branch1][C][F][Branch1][C][F][F] |
CN(CCNC(=O)c1ccoc1C1CC1)C(=O)c1sccc1F | 1,449,153,888 | [C][N][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][F] |
CP(C)(=O)[C@H](O)Cc1ccsn1 | 2,209,070,478 | [C][P][Branch1][C][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][C][C][=C][S][N][=Ring1][Branch1] |
O=C(O)/C=C/c1ccccc1O[C@@H]1CCNC1=O | 691,583,562 | [O][=C][Branch1][C][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][C][C][N][C][Ring1][Branch1][=O] |
CCN(C[C@H]1[C@H]2CN[C@H]1C2)C1CCN(C)CC1 | 1,996,719,053 | [C][C][N][Branch1][N][C][C@H1][C@H1][C][N][C@H1][Ring1][Branch1][C][Ring1][Branch1][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] |
CC[C@H](Cc1ccc(Cl)cc1)NC(=O)N[C@@H]1CCC(=O)N(C)C1 | 265,675,582 | [C][C][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2] |
CCCCNC(=O)CNC1CC(CCOC)C1 | 1,947,024,544 | [C][C][C][C][N][C][=Branch1][C][=O][C][N][C][C][C][Branch1][Branch1][C][C][O][C][C][Ring1][Branch2] |
COC(=O)c1ccc(NS(=O)(=O)c2ccc(CS(C)(=O)=O)cc2)cc1C(=O)OC | 438,714,318 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][=C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][O][C] |
CC(C)(C)OC(=O)N1CCC(N2CCN(c3ncccc3Br)CC2)CC1 | 2,118,104,028 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][Br][C][C][Ring1][=N][C][C][Ring2][Ring1][Ring1] |
C[C@@H]1CC[C@H](CN[C@@H]2c3ccccc3C[C@H]2O)O1 | 2,056,342,447 | [C][C@@H1][C][C][C@H1][Branch1][P][C][N][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][O][O][Ring1][P] |
C[C@@H]1CN(C(=O)c2ccc3nncn3c2)c2cccc(Cl)c2O1 | 189,836,187 | [C][C@@H1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][Ring2][Ring1][=Branch1] |
N[C@H](CO[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1O)CC(F)F | 1,991,670,979 | [N][C@H1][Branch1][P][C][O][C@@H1][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@H1][Ring1][#Branch1][O][C][C][Branch1][C][F][F] |
C[C@@H](CNS(=O)(=O)N(C)C)C1CCCCC1 | 660,079,630 | [C][C@@H1][Branch1][#C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][C][Ring1][=Branch1] |
Cc1nccc(N2CCN(C(=O)Nc3ccc(N4CCc5sccc5C4)nc3)CC2)n1 | 680,588,589 | [C][C][=N][C][=C][C][Branch2][Ring2][=Branch2][N][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][N][=C][Ring1][#C][C][C][Ring2][Ring1][Branch2][=N][Ring2][Ring1][=C] |
CCCn1ccnc1[C@@H](O)C[C@]12CC[C@H]1CNC2 | 2,312,122,596 | [C][C][C][N][C][=C][N][=C][Ring1][Branch1][C@@H1][Branch1][C][O][C][C@][C][C][C@H1][Ring1][Ring2][C][N][C][Ring1][#Branch1] |
CCCN[C@H](C1CCCCC1)[C@H]1CCC[C@H]1NC(=O)OC(C)(C)C | 406,846,752 | [C][C][C][N][C@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C@H1][C][C][C][C@H1][Ring1][Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CC(C)(C)OC(=O)N[C@H]1C[C@]2(CCCCN2C(=O)c2cnc(Br)cn2)C1 | 2,228,991,405 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][C][C@][Branch2][Ring1][#Branch1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][Ring2][Ring1][C] |
Cc1nn(C)cc1C(=O)N[C@H]1CCC[C@@H](N=c2cc[nH]c(C#N)n2)C1 | 1,061,064,732 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][C@@H1][Branch1][=C][N][=C][C][=C][NH1][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C][Ring1][#C] |
CC/C=C(/C)C(=O)N1CC[C@H](CNCC(=O)N2CCCC[C@H]2CC)C1 | 1,774,058,395 | [C][C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][C][C][N][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][C][Ring2][Ring1][C] |
Cc1nc(N(C)C)ccc1CCO | 72,224,161 | [C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Ring1][=Branch2][C][C][O] |
O=C1Cc2cc([C@H](O)[C@H]3C[C@@H]3C(F)F)c(Br)cc2N1 | 2,103,527,251 | [O][=C][C][C][=C][C][Branch1][#C][C@H1][Branch1][C][O][C@H1][C][C@@H1][Ring1][Ring1][C][Branch1][C][F][F][=C][Branch1][C][Br][C][=C][Ring1][#C][N][Ring2][Ring1][C] |
OCC(CO)N[C@H]1C[C@H]1C1CCCCCC1 | 2,212,483,205 | [O][C][C][Branch1][Ring1][C][O][N][C@H1][C][C@H1][Ring1][Ring1][C][C][C][C][C][C][C][Ring1][#Branch1] |
CC(C)c1noc(CNCC2(NC(=O)c3cc[nH]c3)CCCCC2)n1 | 1,422,678,586 | [C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][#Branch2][C][N][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=Ring1][Branch1][C][C][C][C][C][Ring1][=C][=N][Ring2][Ring1][=Branch1] |
C#CCOCCC(=O)NC1(C)CCN(C(=O)CCCC=C)CC1 | 1,073,225,964 | [C][#C][C][O][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][C][=C][C][C][Ring1][=C] |
CCC(=CC(=O)NC[C@@H](NC(=O)c1cnoc1CC)C(C)C)CC | 1,532,705,438 | [C][C][C][=Branch2][Ring1][=C][=C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][=N][O][C][=Ring1][Branch1][C][C][C][Branch1][C][C][C][C][C] |
CCOC(=O)[C@H](C)CNC(=O)C1(n2cnnn2)CCOCC1 | 597,356,512 | [C][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][C][O][C][C][Ring1][O] |
Cc1cc(C(=O)O[C@@]2(C)CCOC2)ns1 | 802,904,925 | [C][C][=C][C][Branch1][S][C][=Branch1][C][=O][O][C@@][Branch1][C][C][C][C][O][C][Ring1][=Branch1][=N][S][Ring1][=C] |
CCCC(C)(C)C(=O)N[C@@H]1[C@H]2C[C@H]1N(C(=O)c1c(C)cncc1C)C2 | 1,416,977,081 | [C][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C@H1][C][C@H1][Ring1][Ring2][N][Branch1][P][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=N][C][=C][Ring1][#Branch1][C][C][Ring1][#C] |
COCCOCCCn1c(-c2cc(-c3ccccc3)[nH]n2)nnc1N1C[C@@H](C)O[C@H](C)C1 | 1,712,611,169 | [C][O][C][C][O][C][C][C][N][C][Branch2][Ring1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring1][O][=N][N][=C][Ring1][S][N][C][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2] |
CC(C)C[C@H](CBr)NS(=O)(=O)CCC1CCC1 | 304,499,441 | [C][C][Branch1][C][C][C][C@H1][Branch1][Ring1][C][Br][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Ring2] |
CCO[C@H]1C[C@@H]1C(=O)OCC(C)(C)F | 785,923,885 | [C][C][O][C@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][C][C][F] |
COC[C@](O)(C1CC1)[C@H](N)[C@H]1C[C@H]2CC[C@H]1C2 | 1,943,585,732 | [C][O][C][C@][Branch1][C][O][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@H1][Branch1][C][N][C@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1] |
CC/C=C/CCN1CCO[C@H](CNC(=O)c2c[nH]c3ccccc23)C1 | 1,482,193,818 | [C][C][/C][=C][/C][C][N][C][C][O][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][Ring1] |
CC#CCN1CC[C@@H]2CCN(C(=O)c3ccnc(F)c3)C[C@@H]21 | 1,041,971,824 | [C][C][#C][C][N][C][C][C@@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][C][F][=C][Ring1][#Branch1][C][C@@H1][Ring1][#C][Ring2][Ring1][C] |
CC(C)(C)OC(=O)N[C@H]1CC[C@@H]1C(=O)N1C[C@H](O)[C@H](O)C1 | 1,905,482,786 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Ring1][Ring2][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Ring1][#Branch1] |
CC/C=C\CCNC[C@H](NC(=O)c1c(O)nnc(C)c1C)C(C)(C)C | 1,332,839,030 | [C][C][/C][=C][\C][C][N][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][O][N][=N][C][Branch1][C][C][=C][Ring1][Branch2][C][C][Branch1][C][C][Branch1][C][C][C] |
C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CCN(c2nnc([C@H]3CCCO3)n2CCCCCO)C1 | 1,510,158,136 | [C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][C][C][N][Branch2][Ring1][#Branch1][C][=N][N][=C][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][N][Ring1][#Branch2][C][C][C][C][C][O][C][Ring2][Ring1][Branch1] |
CCn1cc(C(=O)[C@]2(N)CCCC23CC3)nn1 | 2,214,428,441 | [C][C][N][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@][Branch1][C][N][C][C][C][C][Ring1][=Branch1][C][C][Ring1][Ring1][N][=N][Ring1][#C] |
CCN(Cc1nc(O)c2ccccc2n1)c1nnc([C@@H]2CCC(=O)N2)n1CCC=C(C)C | 1,695,702,896 | [C][C][N][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][C][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][C][=N][N][=C][Branch1][O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][N][Ring1][O][C][C][C][=C][Branch1][C][C][C] |