smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
Cn1nc(-c2ccccc2)nc1Cc1noc(C2=NN(c3ccccc3)[C@H](C(N)=O)C2)n1 | 545,135,530 | [C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][C][=N][O][C][Branch2][Ring1][=Branch2][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=C][=N][Ring2][Ring1][Ring1] |
C[C@@H](CN)[C@@H](C)N1CC(N2CCC[C@@H](C)C2)C1 | 2,014,745,267 | [C][C@@H1][Branch1][Ring1][C][N][C@@H1][Branch1][C][C][N][C][C][Branch1][N][N][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][C][Ring1][O] |
C#CCN1CCC2(C1)CN(C(=O)CO[C@H]1CCCC[C@@H]1C)C2 | 1,073,028,237 | [C][#C][C][N][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch1][S][C][=Branch1][C][=O][C][O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][Ring1][S] |
NC[C@@]1(CNC[C@@H]2CCCCCO2)CC1(F)F | 2,019,932,857 | [N][C][C@@][Branch1][=N][C][N][C][C@@H1][C][C][C][C][C][O][Ring1][#Branch1][C][C][Ring1][=N][Branch1][C][F][F] |
O=C(NC[C@@]12CCCO[C@@H]1CCN(C(=O)CCn1ccnn1)C2)c1ccc([N+](=O)[O-])cc1F | 1,780,882,392 | [O][=C][Branch2][Ring1][P][N][C][C@@][C][C][C][O][C@@H1][Ring1][=Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][N][C][=C][N][=N][Ring1][Branch1][C][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][F] |
O=C1CCCN1CCCCN1CCSC1 | 686,005,002 | [O][=C][C][C][C][N][Ring1][Branch1][C][C][C][C][N][C][C][S][C][Ring1][Branch1] |
COCC1(O)CCN(C[C@H](CBr)c2ccccc2)CC1 | 2,151,751,263 | [C][O][C][C][Branch1][C][O][C][C][N][Branch1][#C][C][C@H1][Branch1][Ring1][C][Br][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P] |
CC(C)[C@@H](CCN)C(=O)Nc1ccccc1O | 1,914,848,814 | [C][C][Branch1][C][C][C@@H1][Branch1][Ring2][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O] |
CC1(C)[C@H](C(=O)O)[C@H]1C(=O)N1CC[C@H]1C1CC1 | 1,941,302,899 | [C][C][Branch1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C@H1][Ring1][Ring2][C][C][C][Ring1][Ring1] |
C[C@H]1CCNC[C@@H]1N(CC(F)F)CC(F)F | 719,450,712 | [C][C@H1][C][C][N][C][C@@H1][Ring1][=Branch1][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][C][Branch1][C][F][F] |
CC(C)CN[C@@H](C)[C@H](C)NC(=O)c1cc[nH]c1 | 1,275,403,677 | [C][C][Branch1][C][C][C][N][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=Ring1][Branch1] |
O=C(NCc1cccc2c1OCCCO2)C(=O)N1CCOC[C@@H]1C[C@@H](O)c1ccccc1 | 793,738,667 | [O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CN(C)C(=O)OCCN[C@H]1C=CCCC1 | 689,029,734 | [C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][C][N][C@H1][C][=C][C][C][C][Ring1][=Branch1] |
CCNC1CCN(C(=O)N[C@@H](C)CCOCc2ccccc2)CC1 | 2,249,155,700 | [C][C][N][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1] |
CC(C)[C@@H]1C[C@H]1C(=O)NC/C=C/CNC(=O)c1cccc2[nH]ccc12 | 1,583,562,143 | [C][C][Branch1][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][/C][=C][/C][N][C][=Branch1][C][=O][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1] |
O=C(O)[C@@H]1C[C@@H]2CN(C(=O)[C@@H]3C[C@@H]3C3CC3)C[C@H]21 | 2,054,001,309 | [O][=C][Branch1][C][O][C@@H1][C][C@@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][Ring1][Ring1][C][C@H1][Ring1][=N][Ring1][#C] |
Cc1cnn(C)c1NC(=O)N(C)[C@H](C)C1CC1 | 667,429,546 | [C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][C][C][Ring1][Ring1] |
CCN1CC[C@H]([C@@H](O)C[C@H]2CCS(=O)(=O)C2)S1(=O)=O | 2,089,536,745 | [C][C][N][C][C][C@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][C][O][C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][S][Ring1][#C][=Branch1][C][=O][=O] |
CN(CC(=O)N1CCCC1)C(=O)c1ncccc1CNCc1ccccc1C(F)(F)F | 1,853,448,781 | [C][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
CCc1nnc(N2C[C@@H](NC(=O)OC(C)(C)C)[C@H](C3CC3)C2)n1C[C@@H]1CCC[C@H]1OC | 1,499,250,343 | [C][C][C][=N][N][=C][Branch2][Ring1][#C][N][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][S][N][Ring2][Ring1][Branch1][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][O][C] |
CC[C@H](NC)[C@@H](C)N(C)CCCCN(C)C | 1,983,917,227 | [C][C][C@H1][Branch1][Ring1][N][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][C][C][C][N][Branch1][C][C][C] |
COC(CN1CCC[C@@H]([C@@H]2CCOC2)C1)OC | 781,901,264 | [C][O][C][Branch2][Ring1][Ring1][C][N][C][C][C][C@@H1][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][C][Ring1][O][O][C] |
CN(CC(F)F)C(=O)[C@](C)(N)CC(F)F | 1,962,470,866 | [C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][C][N][C][C][Branch1][C][F][F] |
CN[C@H]1CCN(C[C@H]2CC[C@H](O)CC2)[C@H](C)C1 | 2,304,396,149 | [C][N][C@H1][C][C][N][Branch1][=N][C][C@H1][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][C@H1][Branch1][C][C][C][Ring1][#C] |
CCN1CCN(CC(C)(C)NC(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)CCO2)CC1 | 1,682,992,103 | [C][C][N][C][C][N][Branch2][Ring2][#Branch1][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][O][Ring1][=N][C][C][Ring2][Ring1][N] |
C[C@H](F)CCNC(=O)N[C@H]1CCC[C@@H](CO)C1 | 413,565,781 | [C][C@H1][Branch1][C][F][C][C][N][C][=Branch1][C][=O][N][C@H1][C][C][C][C@@H1][Branch1][Ring1][C][O][C][Ring1][Branch2] |
Cc1nn(C)c(N2CC[C@H]3C[C@@H]32)c1C(=O)O | 707,067,056 | [C][C][=N][N][Branch1][C][C][C][Branch1][O][N][C][C][C@H1][C][C@@H1][Ring1][Ring1][Ring1][=Branch1][=C][Ring1][N][C][=Branch1][C][=O][O] |
CCC(CC)(CN)C(=O)N[C@]1(C)C=CCC1 | 1,980,450,378 | [C][C][C][Branch1][Ring1][C][C][Branch1][Ring1][C][N][C][=Branch1][C][=O][N][C@][Branch1][C][C][C][=C][C][C][Ring1][=Branch1] |
CCNC(=O)c1cccc(OC[C@@H](O)CN(C)CCC#N)c1 | 414,147,343 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][O][C][C@@H1][Branch1][C][O][C][N][Branch1][C][C][C][C][C][#N][=C][Ring1][P] |
C[C@@H]1[C@H](CC(=O)[C@@H]2CO[C@@H]3CNC[C@@H]32)C1(F)F | 1,905,914,194 | [C][C@@H1][C@H1][Branch2][Ring1][C][C][C][=Branch1][C][=O][C@@H1][C][O][C@@H1][C][N][C][C@@H1][Ring1][Branch1][Ring1][Branch2][C][Ring1][=C][Branch1][C][F][F] |
COc1ccc(CN2CCCC[C@H]2CCOc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)cc1 | 28,960,862 | [C][O][C][=C][C][=C][Branch2][Ring2][=N][C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][=C][Ring1][=Branch2][NH1][Ring1][N][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring2][C] |
COc1ccc(-c2nnc(N3CCO[C@@H](C)C3)n2Cc2ccc(C(N)=O)nc2)cc1OC | 1,711,778,470 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][=N][N][=C][Branch1][N][N][C][C][O][C@@H1][Branch1][C][C][C][Ring1][#Branch1][N][Ring1][N][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][N][O][C] |
Cc1nccn1[C@@H](C)C(=O)N(Cc1ccccc1)[C@H](CO)C1CC1 | 2,013,298,312 | [C][C][=N][C][=C][N][Ring1][Branch1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][Ring1][C][O][C][C][C][Ring1][Ring1] |
CC(C)(C)OC(=O)N1CCOC[C@@]1(C)[C@@H](O)C(=O)C1CCCCC1 | 2,023,078,736 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][O][C][C@@][Ring1][=Branch1][Branch1][C][C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1] |
C[C@H](CC#N)OC(=O)c1c(I)cnn1C | 796,883,231 | [C][C@H1][Branch1][Ring2][C][C][#N][O][C][=Branch1][C][=O][C][=C][Branch1][C][I][C][=N][N][Ring1][=Branch1][C] |
CO[C@@H]1CN(c2nnc(Cn3nc(C)cc3C)n2CCCOc2ccccc2)CC1(C)C | 1,555,186,752 | [C][O][C@@H1][C][N][Branch2][Ring2][C][C][=N][N][=C][Branch1][=N][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][Ring1][=N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][N][Branch1][C][C][C] |
CC/C=C/CCN1CC2(C[C@H](NC(=O)[C@H](C)C(C)(F)F)CO2)C1 | 1,673,571,623 | [C][C][/C][=C][/C][C][N][C][C][Branch2][Ring1][O][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][F][F][C][O][Ring1][=C][C][Ring1][P] |
CCn1ccnc1[C@H](COC(C)C)OCCN | 2,252,291,784 | [C][C][N][C][=C][N][=C][Ring1][Branch1][C@H1][Branch1][Branch2][C][O][C][Branch1][C][C][C][O][C][C][N] |
CCCn1ccc(-n2cccc(C(=O)O)c2=O)n1 | 2,254,465,985 | [C][C][C][N][C][=C][C][Branch1][P][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch2][=O][=N][Ring1][#C] |
COc1cc(NCCNC(=O)CCNS(=O)(=O)c2ccc(F)c(F)c2)cc(OC)c1 | 505,476,929 | [C][O][C][=C][C][Branch2][Ring1][P][N][C][C][N][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N] |
C[C@H](N)[C@H](CC(F)F)NC(=O)OC(C)(C)C | 1,953,140,592 | [C][C@H1][Branch1][C][N][C@H1][Branch1][#Branch1][C][C][Branch1][C][F][F][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
COc1ccccc1C(=O)CNC(=O)[C@H]1CN(Cc2nc(O)c3ccccc3n2)CCO1 | 534,945,999 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][C][N][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][C][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][C][C][O][Ring2][Ring1][C] |
CCC[C@@H]1CN[C@]2(CC[C@@H]3CNC[C@H]3C2)O1 | 1,936,056,312 | [C][C][C][C@@H1][C][N][C@][Branch1][=N][C][C][C@@H1][C][N][C][C@H1][Ring1][Branch1][C][Ring1][=Branch2][O][Ring1][=N] |
C#CCOCCC(=O)NC[C@@H]1CN(C(=O)CC(C)(C)CC)C[C@@H]1O | 1,081,488,620 | [C][#C][C][O][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C@@H1][Ring1][=N][O] |
CNC(=O)NC(=O)CN[C@@H](C)[C@@H](C)NC(=O)c1cc(C)no1 | 1,402,974,534 | [C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][N][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1] |
CCC1(C(=O)NCCC2=CCN(C(=O)c3cc(C)sn3)CC2)CC1 | 1,702,063,748 | [C][C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][S][N][=Ring1][=Branch1][C][C][Ring1][=C][C][C][Ring2][Ring1][=Branch1] |
CC[C@H](N)[C@@H](C)[C@H](CO)NC(=O)OC(C)(C)C | 1,880,036,055 | [C][C][C@H1][Branch1][C][N][C@@H1][Branch1][C][C][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CC(C)c1n[nH]c(CNCC[C@@H](C)NC(=O)[C@H](C)c2cccs2)n1 | 1,715,687,637 | [C][C][Branch1][C][C][C][=N][NH1][C][Branch2][Ring1][=Branch2][C][N][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1][=N][Ring2][Ring1][Branch1] |
CCN(CC)CCN1CC=C[C@]1(C)COC | 2,243,856,959 | [C][C][N][Branch1][Ring1][C][C][C][C][N][C][C][=C][C@][Ring1][Branch1][Branch1][C][C][C][O][C] |
C/C=C(/C)C(=O)N[C@@H]1CCN(C(=O)CC2(c3ccccc3)CC2)C1 | 1,687,898,490 | [C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][P] |
CC[C@H](C)[C@@H](C[C@H](O)c1ccc(C2CC2)cc1)NC(=O)OC(C)(C)C | 2,032,287,935 | [C][C][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CC=C(CC)C(=O)N1CCC[C@H](c2nc3ccccc3n2C(C)C)C1 | 2,311,463,357 | [C][C][=C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][Ring1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][Branch1][C][C][C][C][Ring2][Ring1][C] |
COc1ccc([N+](=O)[O-])c(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)COC4CCCCC4)[C@H]3C2)n1 | 1,783,858,965 | [C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C@H1][C][O][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][C][O][C][C][C][C][C][C][Ring1][=Branch1][C@H1][Ring1][P][C][Ring2][Ring1][Branch1][=N][Ring2][Ring1][S] |
C[C@@H]1CC(C)(C)CN1C[C@]12C[C@@H](N)[C@@H]1C2 | 1,961,378,460 | [C][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][#Branch1][C][C@][C][C@@H1][Branch1][C][N][C@@H1][Ring1][Branch1][C][Ring1][=Branch1] |
O[C@@H](C[C@H]1CNCCO1)C1CC2(C1)CC2(F)F | 2,009,112,919 | [O][C@@H1][Branch1][#Branch2][C][C@H1][C][N][C][C][O][Ring1][=Branch1][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][C][Ring1][Ring2][Branch1][C][F][F] |
C[C@@H](NC(=O)[C@@]12CCC[C@@H]1C2)c1cn[nH]c1 | 935,098,094 | [C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C@@][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1][C][C][=N][NH1][C][=Ring1][Branch1] |
COc1ccc(/C=C/c2nc([C@@H]3CC(=O)N(C)C3)no2)cc1S(=O)(=O)N1CCOCC1 | 584,264,365 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][/C][=C][/C][=N][C][Branch1][=C][C@@H1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][=N][O][Ring1][N][C][=C][Ring2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] |
C[C@@](O)(C1CSC1)[C@H](N)C[C@@H]1C[C@@H]1C1CC1 | 1,992,898,931 | [C][C@@][Branch1][C][O][Branch1][#Branch1][C][C][S][C][Ring1][Ring2][C@H1][Branch1][C][N][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][Ring1][Ring1] |
CC#CC[C@H](C(=O)N1CCOC[C@]2(CN(C(=O)CCC(=O)N3CCCC3)CCO2)C1)c1ccccc1 | 1,832,423,365 | [C][C][#C][C][C@H1][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][C][O][C][C@][Branch2][Ring1][N][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][O][Ring1][P][C][Ring2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C=CCOCC(=O)N1CC(N2CCN(C(=O)Cc3ccco3)CC2)C1 | 1,073,592,342 | [C][=C][C][O][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=C][C][Ring2][Ring1][C] |
CCO[C@H](C)[C@H](O)c1ccn(C(F)(F)F)n1 | 2,245,950,969 | [C][C][O][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C][=C][N][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=Ring1][=Branch2] |
CCn1nccc1C=CC(=O)N1C[C@@H]2CCCN2Cc2ccccc21 | 2,303,557,230 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][=C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C] |
CCN[C@H]1CCC[C@H]1OCc1noc(C)n1 | 2,210,140,541 | [C][C][N][C@H1][C][C][C][C@H1][Ring1][Branch1][O][C][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1] |
Cn1nc(-c2cccs2)nc1NC(=O)c1ocnc1C(F)F | 1,436,113,357 | [C][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][O][C][=N][C][=Ring1][Branch1][C][Branch1][C][F][F] |
Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCCNC(=O)[C@@H]1C | 189,248,837 | [C][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C@@H1][Ring1][Branch2][C] |
C[C@H](O)CCCNC(=O)[C@H]1C[C@]1(C)C(F)F | 1,969,747,248 | [C][C@H1][Branch1][C][O][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C@][Ring1][Ring1][Branch1][C][C][C][Branch1][C][F][F] |
COc1cc(CNC(=O)c2cccc(OC(C)(C)C)n2)ccc1O | 626,190,642 | [C][O][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][O][=C][C][=C][Ring2][Ring1][Branch1][O] |
CC/C=C(/C)C(=O)NC[C@@H]1CN(C(=O)[C@H](C)SC)CCC1(F)F | 1,506,769,415 | [C][C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][C][C][C][Ring1][N][Branch1][C][F][F] |
CN(C(=O)[C@H]1CCc2nnnn2CC1)[C@@H]1CCCN(CC#N)CC1 | 948,796,419 | [C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@H1][C][C][C][=N][N][=N][N][Ring1][Branch1][C][C][Ring1][#Branch2][C@@H1][C][C][C][N][Branch1][Ring2][C][C][#N][C][C][Ring1][#Branch2] |
CC(C)N1C[C@H](/N=C(/O)N2CCOC[C@H](C3CCC3)C2)CC1=O | 330,201,827 | [C][C][Branch1][C][C][N][C][C@H1][Branch2][Ring1][#Branch1][/N][=C][Branch1][C][/O][N][C][C][O][C][C@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][Ring1][O][C][C][Ring2][Ring1][Ring1][=O] |
C[C@H]1CN([C@@H]2CCN(c3ccc(F)cc3)C2=O)CCN1C(=O)Cc1cccc(Cl)c1 | 1,307,500,468 | [C][C@H1][C][N][Branch2][Ring1][=Branch1][C@@H1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][N][=O][C][C][N][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] |
C[C@H](CC#N)N(C)c1nnc([C@@H]2CCOC2)n1C[C@H]1COCCO1 | 1,395,826,975 | [C][C@H1][Branch1][Ring2][C][C][#N][N][Branch1][C][C][C][=N][N][=C][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][N][Ring1][#Branch2][C][C@H1][C][O][C][C][O][Ring1][=Branch1] |
CCC(C)(C)CC(=O)N[C@H]1CCC[C@H](NCC(=O)N(C)C(C)C)C1 | 1,403,313,679 | [C][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C@H1][Branch1][S][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][Ring1][#C] |
CC(C)C[C@H](CO)NC(=O)NNC(=O)c1cccc(C#N)c1 | 778,651,903 | [C][C][Branch1][C][C][C][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] |
O=C(O)[C@H](CCOC1C[C@@H]2C[C@H]2C1)NC1CC1 | 2,216,554,546 | [O][=C][Branch1][C][O][C@H1][Branch1][=C][C][C][O][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][Ring1][=Branch1][N][C][C][C][Ring1][Ring1] |
Cn1ncc([C@@H](O)C(=O)Cc2ccc(I)c(Cl)c2)c1Cl | 2,208,093,163 | [C][N][N][=C][C][Branch2][Ring1][Branch2][C@@H1][Branch1][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][I][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring2][Ring1][C][Cl] |
CCN(CCCO)[C@@H](CC(=N)N)c1ccccc1 | 165,191,021 | [C][C][N][Branch1][Branch1][C][C][C][O][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1csc(N2CC[C@@H](OCCCN)C2)n1 | 1,995,220,185 | [C][C][=C][S][C][Branch1][#C][N][C][C][C@@H1][Branch1][=Branch1][O][C][C][C][N][C][Ring1][#Branch2][=N][Ring1][#C] |
Cc1cc(F)c([C@@H](O)c2cc(Cl)ccc2F)c(Br)c1 | 2,116,768,139 | [C][C][=C][C][Branch1][C][F][=C][Branch1][P][C@@H1][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][C][Branch1][C][Br][=C][Ring2][Ring1][C] |
CC/C(C)=C\C(=O)N1CC([C@H](C)NC(=O)CSCC#N)C1 | 1,756,131,252 | [C][C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][N][C][C][Branch1][#C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][C][#N][C][Ring1][=C] |
CC(C)(C)OC(=O)N[C@@H](C(=O)NOC1CCCCC1)C(F)(F)F | 496,285,433 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][=Branch1][C][=O][N][O][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
C[C@@H](NC1(CNC(=O)c2c[nH]c3ccccc23)CC1)c1csnn1 | 1,499,278,890 | [C][C@@H1][Branch2][Ring1][=N][N][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][S][C][=C][S][N][=N][Ring1][Branch1] |
CO[C@@H]1CC[C@@H]1CN1CCC(C(=N)NO)CC1 | 2,214,978,491 | [C][O][C@@H1][C][C][C@@H1][Ring1][Ring2][C][N][C][C][C][Branch1][#Branch1][C][=Branch1][C][=N][N][O][C][C][Ring1][#Branch2] |
CNCc1ccc(N(C)[C@H]2CCOC2(C)C)cn1 | 2,036,256,576 | [C][N][C][C][=C][C][=C][Branch1][S][N][Branch1][C][C][C@H1][C][C][O][C][Ring1][Branch1][Branch1][C][C][C][C][=N][Ring1][#C] |
C=CCN(C1CC1)S(=O)(=O)c1cc(N)c(Br)cc1C | 126,787,890 | [C][=C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][Branch1][C][Br][C][=C][Ring1][Branch2][C] |
C[C@](N)(CO)CCSC1CCCC1 | 82,902,816 | [C][C@][Branch1][C][N][Branch1][Ring1][C][O][C][C][S][C][C][C][C][C][Ring1][Branch1] |
CNC(=O)CN1CCC[C@H]1CCCNC(=O)Cc1nc[nH]n1 | 1,317,433,499 | [C][N][C][=Branch1][C][=O][C][N][C][C][C][C@H1][Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][N][=C][NH1][N][=Ring1][Branch1] |
N[C@H]1CCCC[C@@]1(O)c1ccnc2c1CCO2 | 2,249,651,726 | [N][C@H1][C][C][C][C][C@@][Ring1][=Branch1][Branch1][C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][O][Ring1][Branch1] |
CC[C@](Cc1ccccc1)(C(=O)O)N(C)C(C)=O | 116,391,403 | [C][C][C@][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Branch1][C][C][C][Branch1][C][C][=O] |
CC(=O)c1ccc(O)c(NC(=O)CN2C(=O)C(=O)N(C)C2=O)c1 | 1,598,064,521 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][=O][=C][Ring2][Ring1][Ring2] |
C[C@@H]1C[C@@H](C(=O)NNC(=O)c2cccc(C#N)c2)CO1 | 784,095,642 | [C][C@@H1][C][C@@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][O][Ring2][Ring1][Ring1] |
COc1ccc([C@H]2CCCN2C(=O)c2cnc(-c3ccccc3Cl)s2)cc1OC | 622,764,173 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][S][Ring1][N][C][=C][Ring2][Ring1][=Branch2][O][C] |
CN(CCNCc1nnc(-c2ccco2)o1)C(=O)CC1CCCCC1 | 1,266,636,360 | [C][N][Branch2][Ring1][Branch1][C][C][N][C][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1] |
C[C@@H]1CSCCCN1C1CCN(C)CC1 | 1,960,500,390 | [C][C@@H1][C][S][C][C][C][N][Ring1][#Branch1][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] |
C#C[C@@H](NC(=O)C(=O)NCc1ccccc1CC)[C@@H]1CCCO1 | 807,365,996 | [C][#C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@@H1][C][C][C][O][Ring1][Branch1] |
CCc1c(C(=O)N(C)[C@@H]2CCCN(CC#N)CC2)cnn1C | 948,582,904 | [C][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][C][C][N][Branch1][Ring2][C][C][#N][C][C][Ring1][#Branch2][C][=N][N][Ring2][Ring1][Ring1][C] |
CCOCCN(C)CCCN(C)C(=O)c1ccnc(C(F)(F)F)c1 | 1,717,213,479 | [C][C][O][C][C][N][Branch1][C][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] |
CC1(C)[C@@H](O)CN1c1ncc(C2CC2)cn1 | 1,993,659,730 | [C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][N][Ring1][=Branch1][C][=N][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=N][Ring1][=Branch2] |
CCC(F)(F)CC[C@H](O)Cn1ccnn1 | 1,932,881,463 | [C][C][C][Branch1][C][F][Branch1][C][F][C][C][C@H1][Branch1][C][O][C][N][C][=C][N][=N][Ring1][Branch1] |
CCOC1(CNC2CC(N)(CSC)C2)CC1 | 2,212,407,024 | [C][C][O][C][Branch1][P][C][N][C][C][C][Branch1][C][N][Branch1][Ring2][C][S][C][C][Ring1][Branch2][C][C][Ring1][=N] |