smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
Cc1cccc(N)c1-c1nnnn1-c1ccccc1Br | 42,027,437 | [C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] |
CO[C@@H]1CC[C@H](NC[C@@H]2COC(C)(C)O2)C1 | 1,987,363,419 | [C][O][C@@H1][C][C][C@H1][Branch1][S][N][C][C@@H1][C][O][C][Branch1][C][C][Branch1][C][C][O][Ring1][#Branch1][C][Ring1][=C] |
Cc1csc([C@@H](OCC(=O)O)c2cnn(C)c2Br)c1 | 2,275,881,968 | [C][C][=C][S][C][Branch2][Ring1][=Branch1][C@@H1][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][Br][=C][Ring2][Ring1][C] |
Cc1cc[nH]c1C(=O)NCCCN(C)C(=O)c1nnn(C)n1 | 1,283,534,828 | [C][C][C][=C][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][=N][N][Branch1][C][C][N][=Ring1][=Branch1] |
CC(C)(C)OC(=O)N1CCO[C@H](CC(=O)OCC(=O)NC[C@H]2Cc3ccccc3O2)C1 | 767,488,047 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch2][Ring1][O][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][Ring2][Ring1][Branch2] |
COC[C@H](C[C@@]1(O)CNC2(CCC2)C1)C(C)C | 1,949,851,549 | [C][O][C][C@H1][Branch2][Ring1][Ring1][C][C@@][Branch1][C][O][C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2][C][Branch1][C][C][C] |
C[C@H](CNC(=O)[C@H](C)CC(C)(C)C)NC(=O)COc1ccsc1 | 1,433,461,909 | [C][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][O][C][C][=C][S][C][=Ring1][Branch1] |
CN(C[C@@H](O)CNC(=O)C(F)F)C(=O)C[C@](C)(O)C1CC1 | 1,425,802,814 | [C][N][Branch1][P][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][Branch1][C][F][F][C][=Branch1][C][=O][C][C@][Branch1][C][C][Branch1][C][O][C][C][C][Ring1][Ring1] |
Cn1cnc(C(=O)NC2(CCO)CN(C(=O)C3CCC3)C2)n1 | 1,450,163,050 | [C][N][C][=N][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][O][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][Ring1][=N][=N][Ring2][Ring1][Branch1] |
Cc1nn(C)cc1CN1[C@H]2CC[C@H]1CN(C(=O)CCCC(C)C)C2 | 1,377,636,462 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][C@H1][C][C][C@H1][Ring1][Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][C][C][Ring1][#C] |
Cc1nnccc1CN1CCC12CC(CO)C2 | 2,251,599,281 | [C][C][=N][N][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][Ring1][Ring2][C][C][Branch1][Ring1][C][O][C][Ring1][=Branch1] |
O=C(NC[C@@H]1CC[C@@H]2C[C@H]2C1)[C@]12C[C@H](CN1)C2 | 2,017,433,669 | [O][=C][Branch1][=C][N][C][C@@H1][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][Ring1][#Branch1][C@][C][C@H1][Branch1][Branch1][C][N][Ring1][Branch1][C][Ring1][=Branch1] |
COc1ccc(NC(=O)CNCC[C@@H](C)NC(=O)C(N)=O)cc1 | 1,699,128,802 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][Branch1] |
O=C(NCc1noc2c1COCC2)N1CCO[C@@H](c2cc(F)c(Cl)cc2Cl)C1 | 1,676,304,400 | [O][=C][Branch1][S][N][C][C][=N][O][C][=C][Ring1][Branch1][C][O][C][C][Ring1][=Branch1][N][C][C][O][C@@H1][Branch1][S][C][=C][C][Branch1][C][F][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl][C][Ring1][#C] |
CC[C@@H]1C[C@@H]1CC(=O)[C@](C)(N)C(F)F | 1,932,410,520 | [C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][C][N][C][Branch1][C][F][F] |
CNC1(C(=O)c2cc(F)n(C)n2)CCCCC1 | 1,945,545,441 | [C][N][C][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][N][Branch1][C][C][N][=Ring1][#Branch1][C][C][C][C][C][Ring1][#C] |
CO[C@@H]1CC[C@H]1NC(=O)CNCC1CCCC1 | 2,250,622,595 | [C][O][C@@H1][C][C][C@H1][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][C][C][C][C][C][Ring1][Branch1] |
CC1(CCC[C@H](O)[C@@]23CCC[C@@H](CC2)N3C(=O)OC(C)(C)C)CC1 | 1,951,098,840 | [C][C][Branch2][Ring2][Ring1][C][C][C][C@H1][Branch1][C][O][C@@][C][C][C][C@@H1][Branch1][Branch1][C][C][Ring1][#Branch1][N][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][#Branch1] |
COC(=O)c1ccc(CN(C)C[C@H]2C[C@@H]2C)cn1 | 1,970,251,691 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][N][Branch1][C][C][C][C@H1][C][C@@H1][Ring1][Ring1][C][C][=N][Ring1][=C] |
C[C@@H]1[C@H](CO)CCN1C[C@@]1(C)CSCCO1 | 1,993,424,543 | [C][C@@H1][C@H1][Branch1][Ring1][C][O][C][C][N][Ring1][#Branch1][C][C@@][Branch1][C][C][C][S][C][C][O][Ring1][#Branch1] |
O=C(NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc4ccccn4n3)C[C@@H]21)c1cnc2ncccn12 | 1,788,003,775 | [O][=C][Branch2][Ring2][Branch1][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][C@@H1][Ring1][P][Ring2][Ring1][Ring2][C][=C][N][=C][N][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] |
CC[C@](COC)(NCC[C@@H](C)SC)C(=O)O | 1,904,043,589 | [C][C][C@][Branch1][Ring2][C][O][C][Branch1][#Branch2][N][C][C][C@@H1][Branch1][C][C][S][C][C][=Branch1][C][=O][O] |
CCN(CCCNC(=O)COC(C)(C)C)C(=O)c1c[nH]cc1C1CC1 | 1,743,841,632 | [C][C][N][Branch2][Ring1][Ring1][C][C][C][N][C][=Branch1][C][=O][C][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][NH1][C][=C][Ring1][Branch1][C][C][C][Ring1][Ring1] |
O=C(O)[C@@H](O)C[C@@H]1COc2ccccc2C1 | 1,535,760,896 | [O][=C][Branch1][C][O][C@@H1][Branch1][C][O][C][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] |
CC(C)[C@H](CBr)N(C)S(=O)(=O)[C@@H]1CCCC[C@@H]1F | 2,318,850,580 | [C][C][Branch1][C][C][C@H1][Branch1][Ring1][C][Br][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][F] |
CC(C)C[C@H](N)CCN1CCCC[C@H]1C(=O)O | 2,301,788,721 | [C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O] |
CO[C@H]1C[C@@H](N(C)C[C@@H]2CN[C@@H](C)C[C@H]2C)C1 | 1,950,456,668 | [C][O][C@H1][C][C@@H1][Branch2][Ring1][C][N][Branch1][C][C][C][C@@H1][C][N][C@@H1][Branch1][C][C][C][C@H1][Ring1][#Branch1][C][C][Ring1][#C] |
CC(C)[C@@](C)(CN)NC(=O)c1cscc1F | 1,969,650,383 | [C][C][Branch1][C][C][C@@][Branch1][C][C][Branch1][Ring1][C][N][N][C][=Branch1][C][=O][C][=C][S][C][=C][Ring1][Branch1][F] |
O=C(NC/C=C/CNCc1cccc(F)c1F)[C@H]1C[C@@H]1C(F)F | 1,715,809,139 | [O][=C][Branch2][Ring1][Ring2][N][C][/C][=C][/C][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C@H1][C][C@@H1][Ring1][Ring1][C][Branch1][C][F][F] |
F[C@H]1CCN([C@@H]2CCC[C@@H]3CNCC[C@H]32)C1 | 2,210,379,413 | [F][C@H1][C][C][N][Branch1][#C][C@@H1][C][C][C][C@@H1][C][N][C][C][C@H1][Ring1][=Branch1][Ring1][#Branch2][C][Ring1][#C] |
CN[C@H](c1cc(F)ccc1F)[C@@H]1C=CCN1 | 1,978,554,498 | [C][N][C@H1][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C@@H1][C][=C][C][N][Ring1][Branch1] |
C[C@@H](C(=O)NCCCN(C)C(=O)c1cnoc1C1CC1)C1CCCC1 | 1,758,457,842 | [C][C@@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=N][O][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][C][C][C][Ring1][Branch1] |
CC[C@@H](N)CN(CC)C(=O)[C@@H]1CCO[C@H](C)C1 | 2,011,647,523 | [C][C][C@@H1][Branch1][C][N][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C@@H1][C][C][O][C@H1][Branch1][C][C][C][Ring1][#Branch1] |
CNC1CCN(CC2CC(n3ccnc3)C2)CC1 | 2,065,272,173 | [C][N][C][C][C][N][Branch1][P][C][C][C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][=Branch2][C][C][Ring1][S] |
C[C@H]([C@@H]1CCOC1)n1nc(C2CC2)cc1CO | 2,070,119,245 | [C][C@H1][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][Branch2][C][O] |
CN(C[C@]1(C)CCN1)[C@H]1CC[C@@]12CCCO2 | 1,976,840,950 | [C][N][Branch1][O][C][C@][Branch1][C][C][C][C][N][Ring1][Branch1][C@H1][C][C][C@@][Ring1][Ring2][C][C][C][O][Ring1][Branch1] |
Cc1cc(Br)ccc1[C@H](OCC(=O)O)c1cnco1 | 2,275,541,936 | [C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C@H1][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][=C][N][=C][O][Ring1][Branch1] |
CC1(C)C[C@@H](CC(=O)c2ccncn2)CN1 | 1,982,508,419 | [C][C][Branch1][C][C][C][C@@H1][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=N][C][=N][Ring1][=Branch1][C][N][Ring1][#C] |
CCN[C@H](c1ccc(Br)o1)c1csc2c1CCCC2 | 399,801,450 | [C][C][N][C@H1][Branch1][O][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1][C][=C][S][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1] |
CCOC(=O)C(C)(C)C(=O)N1CC[C@]2(CN(C(=O)COc3ccccc3OC)CCO2)C1 | 1,785,516,606 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@][Branch2][Ring1][O][C][N][Branch1][P][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][O][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1] |
CN(CC1=NO[C@H]2CNC[C@H]12)CC1CCCC1 | 2,015,010,708 | [C][N][Branch1][=C][C][C][=N][O][C@H1][C][N][C][C@H1][Ring1][Branch2][Ring1][Branch1][C][C][C][C][C][C][Ring1][Branch1] |
Cc1ccc(-c2nc(C)c(I)c(=O)[nH]2)c(C)c1 | 90,763,130 | [C][C][=C][C][=C][Branch2][Ring1][C][C][=N][C][Branch1][C][C][=C][Branch1][C][I][C][=Branch1][C][=O][NH1][Ring1][=Branch2][C][Branch1][C][C][=C][Ring1][S] |
CN(C(=O)c1conc1C1CC1)C1CC(NC(=O)/C=C\C(C)(C)C)C1 | 1,339,292,609 | [C][N][Branch1][P][C][=Branch1][C][=O][C][=C][O][N][=C][Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][C][Branch1][S][N][C][=Branch1][C][=O][/C][=C][\C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N] |
CCN(CC1CCN(C(=O)C(F)F)CC1)C[C@@H](O)C1CCCCC1 | 1,422,194,140 | [C][C][N][Branch2][Ring1][Branch1][C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][F][F][C][C][Ring1][O][C][C@@H1][Branch1][C][O][C][C][C][C][C][C][Ring1][=Branch1] |
CCOc1ncc([C@@H](OCCN)c2occc2Br)s1 | 2,276,076,220 | [C][C][O][C][=N][C][=C][Branch1][S][C@@H1][Branch1][Branch1][O][C][C][N][C][O][C][=C][C][=Ring1][Branch1][Br][S][Ring1][S] |
COCC(=O)N(C)[C@H](C)CNC(=O)[C@H]1CCc2nncn2CC1 | 1,442,873,900 | [C][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][Ring1][#Branch2] |
CCC1(CN[C@H]2CCN(Cc3ccccc3)C3(CC3)C2)CCCC1 | 1,657,562,403 | [C][C][C][Branch2][Ring1][N][C][N][C@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][#C][C][C][C][C][Ring2][Ring1][=Branch1] |
CC(C)OCCN1C[C@H]2CC[C@H]1CN2C(=O)c1cc2c(s1)CCC2 | 1,394,275,246 | [C][C][Branch1][C][C][O][C][C][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1] |
CN(Cc1c(Cl)cccc1Cl)c1nnc([C@H]2COCCO2)n1C[C@@H]1CCCO1 | 582,373,051 | [C][N][Branch1][=C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=N][N][=C][Branch1][=Branch2][C@H1][C][O][C][C][O][Ring1][=Branch1][N][Ring1][O][C][C@@H1][C][C][C][O][Ring1][Branch1] |
CC1(C)COCCN([C@@H](CN)c2ccccn2)C1 | 2,029,571,488 | [C][C][Branch1][C][C][C][O][C][C][N][Branch1][=C][C@@H1][Branch1][Ring1][C][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][P] |
COC(OC)[C@@H](C)N[C@@H]1C[C@@H]2CC[C@H]1CN(C(=O)OC(C)(C)C)C2 | 2,298,038,566 | [C][O][C][Branch1][Ring1][O][C][C@@H1][Branch1][C][C][N][C@@H1][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C] |
CCNc1ccncc1C(=O)N1CC(C)(C)C1 | 310,228,684 | [C][C][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch1] |
Cc1cn(CC[C@H]2CC(C)(C)NC2=O)ccc1=O | 2,035,829,052 | [C][C][=C][N][Branch1][P][C][C][C@H1][C][C][Branch1][C][C][Branch1][C][C][N][C][Ring1][#Branch1][=O][C][=C][C][Ring1][S][=O] |
CN[C@@H]1CCC[C@@](O)(c2cccnc2N)C1(C)C | 2,052,853,336 | [C][N][C@@H1][C][C][C][C@@][Branch1][C][O][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][Ring1][=C][Branch1][C][C][C] |
NCCN(Cc1cccs1)c1nnco1 | 1,961,445,858 | [N][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=N][N][=C][O][Ring1][Branch1] |
CC1(C)C[C@H]1OC(=O)C[C@H]1CC2(CC2)CN1 | 1,993,468,191 | [C][C][Branch1][C][C][C][C@H1][Ring1][Ring2][O][C][=Branch1][C][=O][C][C@H1][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][N][Ring1][#Branch1] |
C[C@@H](Oc1ccccc1NC(=O)Cc1csc(-c2cccc(F)c2)n1)c1ccccc1 | 522,329,822 | [C][C@@H1][Branch2][Ring2][Ring2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
O=C(Cc1ncccn1)N1CCO[C@]2(CCN(C(=O)c3cccc(Br)c3[N+](=O)[O-])C2)C1 | 1,781,926,981 | [O][=C][Branch1][#Branch2][C][C][=N][C][=C][C][=N][Ring1][=Branch1][N][C][C][O][C@][Branch2][Ring1][=C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C][Ring1][P][C][Ring2][Ring1][=Branch1] |
O=C(NCc1cccc(C(=O)NC[C@H]2CCCO2)c1)C(=O)NC[C@H]1COC2(CCCC2)O1 | 803,131,291 | [O][=C][Branch2][Ring1][#Branch2][N][C][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][O][Ring1][Branch1][=C][Ring1][#C][C][=Branch1][C][=O][N][C][C@H1][C][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][O][Ring1][=Branch2] |
Cc1cncn1CC(=O)N(C)CCN(C)Cc1ccc(C(C)C)cc1 | 1,420,003,576 | [C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2] |
O=C(CCC(=O)c1cc(Cl)sc1Cl)Nc1cccc(OCc2ccccn2)c1 | 445,839,087 | [O][=C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][Cl][N][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=C] |
Nc1ccc(C2=N[C@@H](C(=O)O)CC2)cc1 | 238,637,169 | [N][C][=C][C][=C][Branch1][#C][C][=N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][Branch2][C][=C][Ring1][=C] |
Cn1ncc(Cl)c1[C@H](O)[C@H]1CC12CC2 | 698,090,806 | [C][N][N][=C][C][Branch1][C][Cl][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@H1][C][C][Ring1][Ring1][C][C][Ring1][Ring1] |
Cc1ccc(-n2nc(-c3nc(-c4ccnc(S(C)(=O)=O)c4)no3)c3c2CCC3)c(C)c1 | 546,386,670 | [C][C][=C][C][=C][Branch2][Ring2][=N][N][N][=C][Branch2][Ring1][=N][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=N][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][=N][O][Ring1][#C][C][=C][Ring2][Ring1][Ring2][C][C][C][Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][=C] |
CC(C)NC(=O)c1c(N)nsc1N1CC[C@H](O)[C@@H](O)C1 | 2,188,626,794 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][N][=N][S][C][=Ring1][=Branch1][N][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Ring1][Branch2] |
CC[C@H](C)[C@@](C)(N)c1ccn2nccc2n1 | 2,246,116,490 | [C][C][C@H1][Branch1][C][C][C@@][Branch1][C][C][Branch1][C][N][C][C][=C][N][N][=C][C][=C][Ring1][Branch1][N][=Ring1][=Branch2] |
CC1(C)C[C@H](O)c2cccc(NC(=O)c3cnc4c[nH]nc4c3)c2O1 | 1,598,516,617 | [C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=N][C][=C][NH1][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][=C][Ring2][Ring1][C][O][Ring2][Ring1][Branch2] |
O=C(Nc1csc2ccccc12)C(=O)N1CCN2CCCC[C@@H]2C1 | 272,679,331 | [O][=C][Branch1][#C][N][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2] |
O=C(O)c1cnnc(NCCOC2CCC2)c1 | 690,661,532 | [O][=C][Branch1][C][O][C][=C][N][=N][C][Branch1][O][N][C][C][O][C][C][C][C][Ring1][Ring2][=C][Ring1][=C] |
Cc1ccc(CNC[C@H](C)NC(=O)c2ccc3c(c2)COC3)c(C)n1 | 1,392,599,977 | [C][C][=C][C][=C][Branch2][Ring1][N][C][N][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][C][Branch1][C][C][=N][Ring2][Ring1][Branch2] |
CCOC[C@H](OCC(=O)O)[C@@H]1C[C@H]1C1CCC1 | 2,251,819,634 | [C][C][O][C][C@H1][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][C][Ring1][Ring2] |
N#Cc1ccc(C2=CCN(C(=O)C(=O)N3C[C@@H]4C[C@H]3CN4)CC2)cc1 | 1,330,567,492 | [N][#C][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch1][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1] |
CN(C)C(=O)CN1CCN(C(=O)COC(=O)/C=C\c2cccc(OC3CCCC3)c2)CC1 | 727,885,491 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][N][C][C][Ring2][Ring1][#Branch2] |
C[C@H]1CN(CCCNC(=O)N2CCN(CC(=O)N[C@H]3CCC[C@@H](C)C3)CC2)C[C@H](C)O1 | 518,212,470 | [C][C@H1][C][N][Branch2][Ring2][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][C][C][Ring1][P][C][C@H1][Branch1][C][C][O][Ring2][Ring1][=C] |
CCO[C@H](C(=O)NC[C@H](C)N(C)C(=O)CC1CCC1)C1CCCC1 | 1,442,863,614 | [C][C][O][C@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring2][C][C][C][C][C][Ring1][Branch1] |
N[C@@H](c1ncc(Cl)s1)c1cc(Cl)cc(Cl)c1Cl | 2,214,642,676 | [N][C@@H1][Branch1][O][C][=N][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl] |
Cn1ccc(CN[C@H]2C[C@H]3C=C[C@H]2C3)n1 | 710,776,458 | [C][N][C][=C][C][Branch1][=C][C][N][C@H1][C][C@H1][C][=C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][=N][Ring1][=C] |
C[C@@H]1COCCN1CCn1c(CC(C)(C)C)nnc1N1CCCN(S(C)(=O)=O)CC1 | 1,708,263,120 | [C][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][C][N][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][Ring1][#Branch2][N][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][O] |
Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)CCC(C)(C)S(C)(=O)=O)C2)nc1 | 1,661,481,875 | [C][C][=C][C][=C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Branch1][C][C][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring2][Ring1][C][N][=C][Ring2][Ring1][O] |
C[C@@H]1OCC[C@H]1CN(C)[C@@H]1CN[C@@H](C)[C@H](C)C1 | 2,008,388,006 | [C][C@@H1][O][C][C][C@H1][Ring1][Branch1][C][N][Branch1][C][C][C@@H1][C][N][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][C][Ring1][Branch2] |
O=C(O)C1(CS(=O)(=O)N2CCc3nc[nH]c3C2)COC1 | 688,910,302 | [O][=C][Branch1][C][O][C][Branch2][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][=C][NH1][C][=Ring1][Branch1][C][Ring1][=Branch2][C][O][C][Ring1][P] |
CCCC(=O)CN(C)CC1(N(C)C)CCC1 | 165,186,180 | [C][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C][C][C][Ring1][#Branch1] |
Cc1cccc2c(CN3CCC(n4c(O)nnc4O)CC3)cccc12 | 1,849,249,820 | [C][C][=C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][C][C][Branch1][N][N][C][Branch1][C][O][=N][N][=C][Ring1][=Branch1][O][C][C][Ring1][=N][C][=C][C][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2] |
Cc1ccc(NC(=O)[C@@H](C)n2c(=O)oc3ccc(C(=O)O)cc32)cc1 | 36,325,717 | [C][C][=C][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][Ring1][=N][C][=C][Ring2][Ring1][Branch2] |
CC[C@H]1CN(CCCOCCOC)[C@H](C)CN1 | 300,422,392 | [C][C][C@H1][C][N][Branch1][=Branch2][C][C][C][O][C][C][O][C][C@H1][Branch1][C][C][C][N][Ring1][#C] |
Cc1nn(C)cc1[C@](C)(N)C[C@@H]1CCOC1 | 704,884,339 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C@][Branch1][C][C][Branch1][C][N][C][C@@H1][C][C][O][C][Ring1][Branch1] |
CO[C@@H]1CCN([C@H](CN)C(C)C)[C@H]1C | 1,914,311,574 | [C][O][C@@H1][C][C][N][Branch1][O][C@H1][Branch1][Ring1][C][N][C][Branch1][C][C][C][C@H1][Ring1][O][C] |
O[C@H]1CC[C@H](CNCc2cncc(Cl)c2)C1 | 705,807,447 | [O][C@H1][C][C][C@H1][Branch1][#C][C][N][C][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][#C] |
C[C@H]1C(C2(OCC(=O)O)[C@H]3C[C@H]2CN(C(=O)OC(C)(C)C)C3)[C@@H]1C | 2,251,957,266 | [C][C@H1][C][Branch2][Ring2][Ring2][C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C@H1][C][C@H1][Ring1][=Branch2][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][C@@H1][Ring2][Ring1][=Branch1][C] |
CC[C@@H](Cn1cncn1)NCc1ccc(C(=O)OC(C)(C)C)cc1 | 353,275,825 | [C][C][C@@H1][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=N] |
CO[C@@H]1CCC[C@H](C(=O)NCC2(NC(=O)/C=C/C(C)(C)C)CC2)C1 | 1,705,290,960 | [C][O][C@@H1][C][C][C][C@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][Branch1][S][N][C][=Branch1][C][=O][/C][=C][/C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N][C][Ring2][Ring1][=Branch1] |
CCCN1C[C@@H](C(=O)Oc2ccc(OC)c(C(F)(F)F)c2)CC1=O | 1,530,573,200 | [C][C][C][N][C][C@@H1][Branch2][Ring1][N][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N][C][C][Ring2][Ring1][Ring2][=O] |
O=C(N[C@@H](c1ccccc1OC(F)F)C(F)(F)F)c1cc(F)c(Cl)nc1Cl | 779,459,113 | [O][=C][Branch2][Ring1][O][N][C@@H1][Branch1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][Branch1][C][F][=C][Branch1][C][Cl][N][=C][Ring1][Branch2][Cl] |
O=C(O)[C@@]1(OCCC(F)(F)F)CCCNC1 | 1,936,264,541 | [O][=C][Branch1][C][O][C@@][Branch1][N][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][C][C][N][C][Ring1][=N] |
Cc1cc(C#N)nc(N[C@H]2C[C@@H](CNC(=O)[C@H]3CCC(=O)NC3)C2)n1 | 1,046,654,370 | [C][C][=C][C][Branch1][Ring1][C][#N][=N][C][Branch2][Ring1][N][N][C@H1][C][C@@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][C][Ring1][#C][=N][Ring2][Ring1][Branch2] |
O[C@]1(C[C@]23CO[C@](CF)(C2)C3)C[C@H]2NCC[C@H]21 | 2,023,910,678 | [O][C@][Branch2][Ring1][C][C][C@][C][O][C@][Branch1][Ring1][C][F][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][Branch2][C][C@H1][N][C][C][C@H1][Ring1][Branch1][Ring1][S] |
CC[C@]1(C)CO[C@]2(CCCO[C@@]23CCOC3)N1 | 1,949,432,684 | [C][C][C@][Branch1][C][C][C][O][C@][Branch1][=C][C][C][C][O][C@@][Ring1][=Branch1][C][C][O][C][Ring1][Branch1][N][Ring1][#C] |
CN[C@H](CCc1cccnc1)Cc1nccn1C | 97,309,848 | [C][N][C@H1][Branch1][O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][=N][C][=C][N][Ring1][Branch1][C] |
Cc1ccc2ccc([C@@H](O)[C@H](O)C(C)C)nc2n1 | 2,219,402,828 | [C][C][=C][C][=C][C][=C][C][Branch1][=C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][C][=N][C][Ring1][=N][=N][Ring1][P] |
O=C(c1scc(Cl)c1Cl)N1CCO[C@@H]2C[C@H](CO)C[C@@H]21 | 2,199,803,180 | [O][=C][Branch1][N][C][S][C][=C][Branch1][C][Cl][C][=Ring1][=Branch1][Cl][N][C][C][O][C@@H1][C][C@H1][Branch1][Ring1][C][O][C][C@@H1][Ring1][#Branch1][Ring1][O] |