smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CN[C@H](c1ncco1)[C@@H](O)[C@H]1CCC(F)(F)C1 | 1,948,337,731 | [C][N][C@H1][Branch1][Branch2][C][=N][C][=C][O][Ring1][Branch1][C@@H1][Branch1][C][O][C@H1][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1] |
O=C(C[C@@H]1CCCC(=O)N1)N[C@H](CO)CNC(=O)c1cc[nH]c1 | 1,510,962,255 | [O][=C][Branch1][=N][C][C@@H1][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][N][C@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=Ring1][Branch1] |
CN[C@H](C)CN(C)C(=O)N[C@H]1CCC[C@H](C)C1 | 1,944,385,148 | [C][N][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1] |
C[C@@H]1OCC[C@H]1CN(C)CC[C@@H]1CCCCN1 | 2,008,388,074 | [C][C@@H1][O][C][C][C@H1][Ring1][Branch1][C][N][Branch1][C][C][C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1] |
CC(C)C[C@H](CN)[C@H](O)C(=O)C1(C(F)F)CC1 | 2,301,600,540 | [C][C][Branch1][C][C][C][C@H1][Branch1][Ring1][C][N][C@H1][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][F][F][C][C][Ring1][=Branch1] |
CN[C@@H](c1ccc(Cl)cc1Br)[C@H](O)c1cnc[nH]1 | 2,077,736,372 | [C][N][C@@H1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Br][C@H1][Branch1][C][O][C][=C][N][=C][NH1][Ring1][Branch1] |
FC[C@H]1CCN(CCCNC2CC2)C1 | 711,416,554 | [F][C][C@H1][C][C][N][Branch1][#Branch2][C][C][C][N][C][C][C][Ring1][Ring1][C][Ring1][N] |
CCN(C)[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C[C@@H](C)NC(=O)OC(C)(C)C | 1,796,389,909 | [C][C][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@]1([C@H](F)c2c(Cl)ccc(Br)c2F)CCCCN1 | 2,318,844,512 | [C][C@][Branch2][Ring1][Ring2][C@H1][Branch1][C][F][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Br][=C][Ring1][Branch2][F][C][C][C][C][N][Ring1][P] |
C[C@@]1(C(=O)O)CCC[C@H]1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1Br | 548,221,557 | [C][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C@H1][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][Br] |
CCC1(COC[C@H]2CNCC(C)(C)O2)CC1 | 1,990,642,899 | [C][C][C][Branch2][Ring1][C][C][O][C][C@H1][C][N][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][Branch2][C][C][Ring1][=C] |
Cc1ccc([C@@H](C)NC(=O)C(=O)N2CCC[C@]3(C2)CC3(F)F)s1 | 1,326,676,265 | [C][C][=C][C][=C][Branch2][Ring1][S][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C@][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][Ring2][Branch1][C][F][F][S][Ring2][Ring1][=Branch1] |
NC(=O)CCCC(=O)NCC1CC(NC(=O)c2cnco2)C1 | 1,369,640,763 | [N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][N][=C][O][Ring1][Branch1][C][Ring1][N] |
CC(C)CCC(=O)N[C@H]1C[C@H]2CC[C@H]1N(C(=O)c1ccns1)C2 | 1,413,994,332 | [C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][S][Ring1][Branch1][C][Ring1][=N] |
CN[C@H](C1CC2(CC2)C1)[C@H](O)c1cnsn1 | 1,979,651,380 | [C][N][C@H1][Branch1][=N][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch1][C@H1][Branch1][C][O][C][C][=N][S][N][=Ring1][Branch1] |
O=C(O)c1ccccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)s1 | 53,244,021 | [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1] |
Cc1ncoc1C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@H]2CC[C@@H]3CCC(=O)N3C2)C1 | 1,780,605,149 | [C][C][N][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@H1][O][C][C][C][C@@][Ring1][=Branch1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C@H1][C][C][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring2][Ring1][Branch2] |
CO[C@H]1CCC[C@H](C(=O)OCCCc2cnc3cc(C)nn3c2)C1 | 1,852,302,393 | [C][O][C@H1][C][C][C][C@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C][C][C][C][=N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=Ring1][#Branch2][C][Ring2][Ring1][=Branch1] |
Cc1cc(CN(C)[C@H](C)CNC(=O)C[C@H](C)c2ccncc2)sn1 | 1,425,094,301 | [C][C][C][=C][Branch2][Ring1][=N][C][N][Branch1][C][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][S][N][=Ring2][Ring1][#Branch1] |
CCCCCC(=O)N[C@]1(CNC(=O)c2cn(C)cn2)CCCC[C@@H]1C | 1,759,395,960 | [C][C][C][C][C][C][=Branch1][C][=O][N][C@][Branch1][P][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1][C][C][C][C][C@@H1][Ring1][S][C] |
CN[C@H](c1cc(C)cnc1N)[C@H](NC(=O)OC(C)(C)C)C(C)(C)F | 2,005,901,732 | [C][N][C@H1][Branch1][=N][C][=C][C][Branch1][C][C][=C][N][=C][Ring1][#Branch1][N][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][F] |
CNC(=O)C[C@@H]1SC(=Nc2ccc(C)cc2C)N(CC2CCN(S(C)(=O)=O)CC2)C1=O | 748,580,112 | [C][N][C][=Branch1][C][=O][C][C@@H1][S][C][=Branch1][=C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][N][Branch2][Ring1][Ring2][C][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][Ring2][Ring1][=Branch2][=O] |
CO[C@@](C)(CNCCCNCC1CC1)C1CC1 | 717,215,295 | [C][O][C@@][Branch1][C][C][Branch1][=N][C][N][C][C][C][N][C][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] |
Cc1cscc1C(=O)N[C@H](CO)C1(C)CC1 | 1,937,842,791 | [C][C][=C][S][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][Branch1][C][C][C][C][Ring1][Ring2] |
CC1CCN(C(=O)C[S@](=O)CC(=O)N2CCOCC2)CC1 | 526,840,875 | [C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][S@][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] |
C/C=C/CNC(=O)N1CC[C@@H](CC(=O)O)[C@H]1C | 2,011,033,223 | [C][/C][=C][/C][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C@H1][Ring1][=Branch2][C] |
CS[C@H](C)C(=O)N(C)[C@H](CNCc1coc(C2CC2)n1)C1CC1 | 1,369,202,352 | [C][S][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch2][Ring1][C][C][N][C][C][=C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][C][C][Ring1][Ring1] |
CCc1nccn1[C@H](C)CC(=O)N1CCN(C2CCCC2)[C@H](C)C1 | 1,773,742,849 | [C][C][C][=N][C][=C][N][Ring1][Branch1][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C@H1][Branch1][C][C][C][Ring1][N] |
N#CCN1CCC(NC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)CC1 | 389,609,017 | [N][#C][C][N][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][Cl][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] |
CC[C@H](C)[C@H](N)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CNc4ccccc43)C2)C1 | 1,835,593,032 | [C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring1][=C][C][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1] |
CNC(=O)Cc1ccc(NC(=O)C(=O)NCCC2CCN(CC(F)(F)F)CC2)cc1 | 674,041,365 | [C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O][C][=C][Ring2][Ring1][=Branch2] |
CNC(=O)[C@@H]1CCC[C@@H]1NC(=O)[C@H]1CCN=C2C1=NNN2C | 613,147,183 | [C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][C][C][N][=C][C][Ring1][=Branch1][=N][N][N][Ring1][Branch1][C] |
CN(C[C@@H](O)CNC(=O)C(C)(C)F)C(=O)[C@H]1CCC(=O)NC1 | 1,370,997,129 | [C][N][Branch2][Ring1][Ring2][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][F][C][=Branch1][C][=O][C@H1][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1] |
C[C@H](O)CCOC(=O)[C@@H]1[C@H]2Cc3cc(Br)ccc3[C@@H]21 | 869,634,089 | [C][C@H1][Branch1][C][O][C][C][O][C][=Branch1][C][=O][C@@H1][C@H1][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C@@H1][Ring1][#Branch2][Ring1][O] |
Cc1ncc(CO[C@@H]2CN(C(=O)OC(C)(C)C)CCC2=O)s1 | 1,928,951,399 | [C][C][=N][C][=C][Branch2][Ring1][O][C][O][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][=N][=O][S][Ring2][Ring1][Branch1] |
CCc1[nH]nc(C(=O)NC2(C#N)CCSCC2)c1[N+](=O)[O-] | 278,303,711 | [C][C][C][NH1][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][S][C][C][Ring1][Branch2][C][=Ring1][S][N+1][=Branch1][C][=O][O-1] |
CCCS(=O)(=O)c1ccccc1S[C@H](C)C(=O)N[C@H](CC(=O)NC)c1ccccc1 | 484,842,004 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCC(CC)C(=O)N1CC[C@]2(C[C@H](N)CO2)C1 | 2,023,483,543 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C@][Branch1][#Branch2][C][C@H1][Branch1][C][N][C][O][Ring1][=Branch1][C][Ring1][#Branch2] |
CC1(C)C[C@@H](N)CN([C@H]2CCOCC2(C)C)C1 | 1,944,259,712 | [C][C][Branch1][C][C][C][C@@H1][Branch1][C][N][C][N][Branch1][=N][C@H1][C][C][O][C][C][Ring1][=Branch1][Branch1][C][C][C][C][Ring1][S] |
O=C(N[C@H](Cc1ccccc1)C(=O)N1CCOCC1)[C@H](c1ccncc1)C1CCCCC1 | 1,514,609,064 | [O][=C][Branch2][Ring1][#Branch2][N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C@H1][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1] |
CCO[C@H](CNC(=O)[C@H](C)[C@@H](C)N)C(C)C | 1,987,883,259 | [C][C][O][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][Branch1][C][C][C] |
C[C@H]1CN[C@H](C)C[C@]1(C(N)=O)N(C(=O)OC(C)(C)C)c1ccccc1Br | 2,092,924,086 | [C][C@H1][C][N][C@H1][Branch1][C][C][C][C@][Ring1][#Branch1][Branch1][=Branch1][C][Branch1][C][N][=O][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] |
CCc1nc(NC(=O)[C@@H]2CCCC[C@@H]2OC)sc1C(=O)OC | 293,306,489 | [C][C][C][N][=C][Branch1][S][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][C][S][C][=Ring1][S][C][=Branch1][C][=O][O][C] |
Cc1cc2ncc([C@@H](C)Nc3ccc(N4CCCCC4)cc3)c(C)n2n1 | 271,919,625 | [C][C][C][=C][N][=C][C][Branch2][Ring1][Branch2][C@@H1][Branch1][C][C][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][N][=C][Branch1][C][C][N][Ring2][Ring1][=Branch1][N][=Ring2][Ring1][=Branch2] |
CCN[C@H](C)CNC(=O)[C@@H](C)C(C)(F)F | 386,170,273 | [C][C][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][F][F] |
C=C(C)Cn1c(C[C@@H](O)C2CC2)nnc1N1CC[C@@H](CF)C1 | 1,122,647,037 | [C][=C][Branch1][C][C][C][N][C][Branch1][O][C][C@@H1][Branch1][C][O][C][C][C][Ring1][Ring1][=N][N][=C][Ring1][O][N][C][C][C@@H1][Branch1][Ring1][C][F][C][Ring1][#Branch1] |
C[C@H](NCc1csc(-c2ccccc2)n1)c1ccc(S(=O)(=O)C2CCCC2)cc1 | 532,469,263 | [C][C@H1][Branch2][Ring1][Ring2][N][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C] |
CC1(C)[C@H]2C[C@H](NC[C@@H]3CCCC(=O)N3)C[C@H]21 | 1,170,738,173 | [C][C][Branch1][C][C][C@H1][C][C@H1][Branch1][=C][N][C][C@@H1][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C@H1][Ring1][=C][Ring1][S] |
C[C@@H](c1cccc(Cl)c1)N(C)c1nnc(-c2ccc(Cl)nc2)n1C[C@H]1CCCO1 | 812,307,561 | [C][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][Branch1][C][C][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][N][Ring1][N][C][C@H1][C][C][C][O][Ring1][Branch1] |
CC[C@H](O)C(=O)NC[C@@H]1CCN(C(=O)c2cc(-c3ccccn3)[nH]n2)[C@@H]1c1cccnc1 | 1,803,001,800 | [C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][NH1][N][=Ring1][O][C@@H1][Ring2][Ring1][C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CCN(CC#N)S(=O)(=O)c1cc(Cl)c(C)c(C(=O)O)c1 | 566,316,713 | [C][C][N][Branch1][Ring2][C][C][#N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][O] |
C[S@@](=O)Cc1ccc(CNC(=O)NCC2CCC(F)CC2)cc1 | 591,995,789 | [C][S@@][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][F][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] |
C[C@@H](NC[C@@]1(O)CCOC(C)(C)C1)c1ccc(Br)cn1 | 2,203,259,621 | [C][C@@H1][Branch2][Ring1][Ring2][N][C][C@@][Branch1][C][O][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1] |
Cc1ccc(C(=O)[C@H]2CCn3ccnc3C2)nn1 | 2,055,809,437 | [C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C@H1][C][C][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][=Branch2][N][=N][Ring1][P] |
O=C(O)[C@](CC1CC1)(Cn1ccnc1)NC1CC1 | 2,086,609,487 | [O][=C][Branch1][C][O][C@][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][N][C][C][C][Ring1][Ring1] |
C[C@H](CNCc1cnc(Cl)s1)N(C)C(=O)[C@H]1C[C@@H]1C(F)F | 1,392,059,671 | [C][C@H1][Branch1][=C][C][N][C][C][=C][N][=C][Branch1][C][Cl][S][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][Branch1][C][F][F] |
CC(C)=CC(=O)N[C@@H]1CCN(Cc2nccnc2C)CC(C)(C)C1 | 1,316,808,043 | [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][O][C][C][=N][C][=C][N][=C][Ring1][=Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][P] |
C=CCOCCCC(=O)N[C@]1(CO)CCCN(C(=O)CSC)C1 | 1,055,853,845 | [C][=C][C][O][C][C][C][C][=Branch1][C][=O][N][C@][Branch1][Ring1][C][O][C][C][C][N][Branch1][Branch2][C][=Branch1][C][=O][C][S][C][C][Ring1][=N] |
Cn1nc([C@H](O)c2cccs2)cc1N | 725,144,317 | [C][N][N][=C][Branch1][N][C@H1][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][N][N] |
COC(=O)C[C@@H](NC(=O)[C@@H]1CCCC12OCCO2)C(=O)OC | 774,002,853 | [C][O][C][=Branch1][C][=O][C][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][Ring1][Branch1][O][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][O][C] |
CC(C)[C@H](NC(=O)OCc1ccccc1)c1nc(-c2cc(OC(F)F)ccc2F)no1 | 815,694,666 | [C][C][Branch1][C][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][F][=N][O][Ring1][S] |
NCCO[C@H](c1cnco1)c1ccccc1O | 2,252,224,187 | [N][C][C][O][C@H1][Branch1][Branch2][C][=C][N][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O] |
CC/C=C\CCN[C@H](C)[C@@H]1CCCCN1C(=O)c1cc[n+]([O-])cc1 | 1,265,081,470 | [C][C][/C][=C][\C][C][N][C@H1][Branch1][C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=N+1][Branch1][C][O-1][C][=C][Ring1][#Branch1] |
Cc1cc(CCN)cnc1N1CCC[C@H]2C[C@@H]21 | 1,916,288,768 | [C][C][=C][C][Branch1][Ring2][C][C][N][=C][N][=C][Ring1][=Branch2][N][C][C][C][C@H1][C][C@@H1][Ring1][Ring1][Ring1][#Branch1] |
O=C(Nc1cc(-c2nnc3n2CCCCC3)ccc1F)N[C@H]1CCCc2sccc21 | 467,343,091 | [O][=C][Branch2][Ring1][O][N][C][=C][C][Branch1][#C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][S][F][N][C@H1][C][C][C][C][S][C][=C][C][=Ring1][Branch1][Ring1][=Branch2] |
CC(C)(C)CNC(=O)[C@H]1C[C@@H]2CNC[C@@H]2C1 | 1,976,137,302 | [C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C@@H1][C][N][C][C@@H1][Ring1][Branch1][C][Ring1][Branch2] |
CCC[C@H](CCN)NC(=O)[C@H]1C[C@@H]1C(F)F | 1,976,529,370 | [C][C][C][C@H1][Branch1][Ring2][C][C][N][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][Branch1][C][F][F] |
Cc1ccc(CC(=O)N2CCO[C@@]3(CCN(C(=O)[C@@H](O)Cc4ccccc4)C3)C2)cc1[N+](=O)[O-] | 1,783,338,404 | [C][C][=C][C][=C][Branch2][Ring2][N][C][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring1][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=C][N+1][=Branch1][C][=O][O-1] |
CCCc1cc(C(=O)NCCCN(C)C(=O)[C@@]2(C)CC=CCC2)no1 | 1,703,651,478 | [C][C][C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][=C][C][C][Ring1][#Branch1][=N][O][Ring2][Ring1][=Branch1] |
CCC[C@@H](NC(=O)[C@]1(NC)CCOC1)C1CC1 | 324,191,043 | [C][C][C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C@][Branch1][Ring1][N][C][C][C][O][C][Ring1][#Branch1][C][C][C][Ring1][Ring1] |
CC(C)C[C@@H](CNCc1cccc(Cl)n1)NC(=O)c1cc[nH]c1 | 1,667,087,126 | [C][C][Branch1][C][C][C][C@@H1][Branch1][#C][C][N][C][C][=C][C][=C][C][Branch1][C][Cl][=N][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=Ring1][Branch1] |
CN(C(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)c1cccc2ncccc12 | 89,843,175 | [C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] |
COCC(C)(C)C(=O)NC[C@H]1CC[C@@H](N[C@H](C)c2ncc(C)o2)C1 | 1,488,938,388 | [C][O][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C@@H1][Branch1][S][N][C@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][Ring1][=C] |
CC[C@H](O[C@@H]1CCC12CC(CN)C2)C(=O)O | 1,990,714,323 | [C][C][C@H1][Branch1][P][O][C@@H1][C][C][C][Ring1][Ring2][C][C][Branch1][Ring1][C][N][C][Ring1][=Branch1][C][=Branch1][C][=O][O] |
O=C(NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1c[nH]c3ncccc13)C2)c1n[nH]cc1[N+](=O)[O-] | 1,779,601,055 | [O][=C][Branch2][Ring2][=Branch1][N][C][C@@][C][C][C][O][C@@H1][Ring1][=Branch1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][Branch1][C][=N][NH1][C][=C][Ring1][Branch1][N+1][=Branch1][C][=O][O-1] |
CCN(CC)[C@@H](CNC(=O)c1cc2c(C(F)F)nn(C)c2s1)c1ccccc1Cl | 470,735,081 | [C][C][N][Branch1][Ring1][C][C][C@@H1][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][=C][C][C][Branch1][=Branch1][C][Branch1][C][F][F][=N][N][Branch1][C][C][C][=Ring1][=Branch2][S][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] |
CN(C)CC1CN(c2cc(F)ccc2N)C1 | 382,765,170 | [C][N][Branch1][C][C][C][C][C][N][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][Ring1][N] |
CCCC1(O)CN(CCC[C@@H]2CCOC2)C1 | 400,613,483 | [C][C][C][C][Branch1][C][O][C][N][Branch1][O][C][C][C][C@@H1][C][C][O][C][Ring1][Branch1][C][Ring1][=N] |
CN(C)C1(CNCCOCC(F)F)CCC1 | 1,905,375,307 | [C][N][Branch1][C][C][C][Branch1][N][C][N][C][C][O][C][C][Branch1][C][F][F][C][C][C][Ring1][=N] |
CC(F)(F)C(C)(C)C(=O)NCc1nc(-c2ccc(F)cc2)n[nH]1 | 570,666,497 | [C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][NH1][Ring1][N] |
CC(C)(C)OC(=O)NCCOCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 | 732,548,496 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][#C] |
O=C1CC[C@@H](C(=O)N2CCCC3(CCN(C(=O)c4ccc5c(c4)OCCO5)CC3)C2)N1 | 1,809,311,854 | [O][=C][C][C][C@@H1][Branch2][Ring2][S][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][S][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1][N][Ring2][Ring1][=C] |
CCc1c[nH]ccc1=N[C@H]1CCN2CCC[C@H]1C2 | 2,045,409,547 | [C][C][C][=C][NH1][C][=C][C][Ring1][=Branch1][=N][C@H1][C][C][N][C][C][C][C@H1][Ring1][Branch2][C][Ring1][=Branch1] |
CN(C)[C@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cncnc1)c1ccccc1Cl | 1,794,822,486 | [C][N][Branch1][C][C][C@H1][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] |
CCOCc1nnc(N2C[C@H](C)O[C@]3(CCCOC3)C2)n1CC1([S@](C)=O)CCC1 | 1,747,068,901 | [C][C][O][C][C][=N][N][=C][Branch2][Ring1][Branch1][N][C][C@H1][Branch1][C][C][O][C@][Branch1][Branch2][C][C][C][O][C][Ring1][=Branch1][C][Ring1][N][N][Ring1][P][C][C][Branch1][=Branch1][S@][Branch1][C][C][=O][C][C][C][Ring1][#Branch1] |
CC[C@@H](O)C(=O)NC1CCN(C2CCN(C(=O)CCc3ccc(C)nc3C)CC2)CC1 | 1,833,260,729 | [C][C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][#C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][C][C][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2] |
CCC(CC)C(=O)NCCCN(C)C(=O)[C@@H]1CCc2ccccc2O1 | 1,492,279,572 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] |
Cc1ccc([C@@H](NC(=O)NCCCN2C(=O)NC(C)(C)C2=O)[C@H](C)S(C)(=O)=O)cc1 | 1,357,704,436 | [C][C][=C][C][=C][Branch2][Ring2][O][C@@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=O][C@H1][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][=N] |
CC(C)(C)CCN1CC=C(CNC(=O)CCCn2ccnc2)CC1 | 1,508,229,661 | [C][C][Branch1][C][C][Branch1][C][C][C][C][N][C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][C][Ring2][Ring1][C] |
CC(C)CN1CCC[C@H]1C(=O)N1CC[C@H](NCC=C(Cl)Cl)C1 | 1,366,383,094 | [C][C][Branch1][C][C][C][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=Branch2][N][C][C][=C][Branch1][C][Cl][Cl][C][Ring1][O] |
C[C@@H](CC(=O)N[C@H]1CCCN(C(=O)C2(C3CC3)CC2)C1)C(F)(F)F | 1,372,173,107 | [C][C@@H1][Branch2][Ring1][P][C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch1][C][Ring1][=C][C][Branch1][C][F][Branch1][C][F][F] |
CCCC[C@H](COC)NC[C@@H]1CCCN1C | 154,593,970 | [C][C][C][C][C@H1][Branch1][Ring2][C][O][C][N][C][C@@H1][C][C][C][N][Ring1][Branch1][C] |
CC[C@H](CNC(=O)[C@@H]1CCC1(C)C)NC(=O)CCc1c(C)noc1C | 1,451,087,490 | [C][C][C@H1][Branch1][P][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][Ring1][Ring2][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] |
c1ccc(CN2C[C@H](NCCC[C@@H]3CCOC3)C[C@@]23CCOC3)cc1 | 2,037,002,543 | [C][=C][C][=C][Branch2][Ring1][N][C][N][C][C@H1][Branch1][N][N][C][C][C][C@@H1][C][C][O][C][Ring1][Branch1][C][C@@][Ring1][=C][C][C][O][C][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2] |
COc1cc(C(=O)N2CC[C@H](CNc3cnc(C#N)cn3)C2)nn1C | 1,061,029,090 | [C][O][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][#C][C][N][C][=C][N][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][Ring1][#C][=N][N][Ring2][Ring1][=Branch1][C] |
CC(C)C(C)(C)CNC(=O)[C@@]1(C)C[C@H](O)CN1C(=O)OC(C)(C)C | 907,613,635 | [C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C@H1][Branch1][C][O][C][N][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CC(C)n1ncnc1C(=O)c1cnnc(F)c1 | 2,307,109,366 | [C][C][Branch1][C][C][N][N][=C][N][=C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=N][C][Branch1][C][F][=C][Ring1][#Branch1] |
CCN(C(=O)CN[C@H]1C[C@H](NC(=O)c2nnn(C)n2)C1)C1CC1 | 1,419,420,850 | [C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][N][C@H1][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][C][C][N][=Ring1][=Branch1][C][Ring1][=N][C][C][C][Ring1][Ring1] |
O[C@@]1(CNC[C@@H]2[C@H]3CCCCC[C@H]32)CCOC1 | 2,002,210,988 | [O][C@@][Branch1][S][C][N][C][C@@H1][C@H1][C][C][C][C][C][C@H1][Ring1][#Branch1][Ring1][Branch2][C][C][O][C][Ring1][S] |
Cc1ncn(CC[C@H]2CCC[C@H]2N)c(=O)c1C | 395,508,536 | [C][C][N][=C][N][Branch1][O][C][C][C@H1][C][C][C][C@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C][=Ring1][#C][C] |