smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CCc1occc1C(=O)N(CC)CCCNC(=O)Cc1cncs1 | 1,743,875,113 | [C][C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][=C][N][=C][S][Ring1][Branch1] |
C[C@H]1NCC[C@@H]1Nc1nccc2c(N)cccc12 | 2,071,609,217 | [C][C@H1][N][C][C][C@@H1][Ring1][Branch1][N][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][O][Ring1][#Branch1] |
CNC1CCC(N(C)S(=O)(=O)c2cc(C)c(Cl)s2)CC1 | 231,805,955 | [C][N][C][C][C][C][Branch2][Ring1][=Branch2][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][Cl][S][Ring1][#Branch1][C][C][Ring2][Ring1][C] |
CC(C)CC(=O)NC[C@H]1CCC2(CN(Cc3ccc(F)cc3)C2)O1 | 1,484,780,231 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][Branch2][Ring1][Ring2][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][N][O][Ring1][S] |
CC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=C/c1cnc[nH]1)C2 | 1,793,628,825 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][/C][=C][/C][=C][N][=C][NH1][Ring1][Branch1][C][Ring1][P] |
CCSCC[C@H](C)Nc1nc(Cl)nc2sc(CC)cc12 | 300,154,986 | [C][C][S][C][C][C@H1][Branch1][C][C][N][C][=N][C][Branch1][C][Cl][=N][C][S][C][Branch1][Ring1][C][C][=C][C][Ring1][N][=Ring1][#Branch1] |
CCCN(C(=O)c1[nH]ccc1C)[C@@H]1CCN(C(=O)c2cc(C)co2)C1 | 1,429,998,519 | [C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][NH1][C][=C][C][=Ring1][Branch1][C][C@@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][O][Ring1][=Branch1][C][Ring1][=N] |
CNC(=O)[C@H](C)CN(C)c1nnc(Cc2cccnc2)n1CCn1c(O)nc2ccccc21 | 1,769,141,655 | [C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][N][C][C][N][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] |
O[C@@H](COc1ccc(Br)c(Cl)c1)[C@@H]1CCCNC1 | 2,034,899,108 | [O][C@@H1][Branch1][P][C][O][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][Branch2][C@@H1][C][C][C][N][C][Ring1][=Branch1] |
C[C@H]1CN(c2cc(C(=O)O)nc(Cl)n2)CCN1Cc1ccccc1 | 396,501,427 | [C][C@H1][C][N][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][C][Branch1][C][Cl][=N][Ring1][#Branch2][C][C][N][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
N[C@@H](C[C@H]1CCOC1)c1cc2c(cc1Br)OCCO2 | 401,307,029 | [N][C@@H1][Branch1][=Branch2][C][C@H1][C][C][O][C][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Br][O][C][C][O][Ring1][=Branch2] |
COc1nc(C)ccc1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)Nc1ccccn1 | 1,797,977,412 | [C][O][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][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@@H1][Branch1][C][C][N][C][=C][C][=C][C][=N][Ring1][=Branch1] |
C=C(Cl)CN[C@@H](C)C[C@@H](C)NC(=O)Cc1cc(C)nn1C | 1,134,999,876 | [C][=C][Branch1][C][Cl][C][N][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C] |
CCN(CC)CCCCCCOc1ccc(C(C)(C)C)cc1 | 3,106,119 | [C][C][N][Branch1][Ring1][C][C][C][C][C][C][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] |
CC(C)(C)c1ccc([C@@H](O)CCC(=O)N2CCCC[C@H]2c2nnc(C3CCC3)o2)cc1 | 813,612,772 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][C][C@@H1][Branch1][C][O][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][O][Ring1][=Branch2][C][=C][Ring2][Ring1][O] |
C[C@@H]1C[C@@H](COC[C@@H]2CC[C@@H]3C[C@H]2CO3)CN1 | 2,298,315,506 | [C][C@@H1][C][C@@H1][Branch1][S][C][O][C][C@@H1][C][C][C@@H1][C][C@H1][Ring1][=Branch1][C][O][Ring1][Branch1][C][N][Ring1][S] |
CN1CC2CC1([C@H](NN)[C@@H]1CC[C@H]3C[C@H]3C1)C2 | 2,001,464,948 | [C][N][C][C][C][C][Ring1][Branch1][Branch1][P][C@H1][Branch1][Ring1][N][N][C@@H1][C][C][C@H1][C][C@H1][Ring1][Ring1][C][Ring1][#Branch1][C][Ring1][=C] |
C=CCN1C(=O)C(=O)N(CC(=O)N2CCS[C@H](CC)C2)C1=O | 266,366,195 | [C][=C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][S][C@H1][Branch1][Ring1][C][C][C][Ring1][Branch2][C][Ring2][Ring1][C][=O] |
COc1nscc1[C@@]1(N)CCCC[C@H]1NC(=O)OC(C)(C)C | 1,933,811,771 | [C][O][C][=N][S][C][=C][Ring1][Branch1][C@@][Branch1][C][N][C][C][C][C][C@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CO[C@](C)(c1c(C)cc(C)nc1O)[C@@H](C)N | 1,952,675,667 | [C][O][C@][Branch1][C][C][Branch1][S][C][=C][Branch1][C][C][C][=C][Branch1][C][C][N][=C][Ring1][Branch2][O][C@@H1][Branch1][C][C][N] |
CN[C@H](CC1CC2(CC2)C1)Cn1cnnc1 | 1,939,284,290 | [C][N][C@H1][Branch1][=C][C][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch1][C][N][C][=N][N][=C][Ring1][Branch1] |
COCC1(N)CC(O)(CC(C2CC2)C2CC2)C1 | 2,019,696,198 | [C][O][C][C][Branch1][C][N][C][C][Branch1][C][O][Branch1][#C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][C][Ring1][=C] |
Cc1cnc(C(=O)c2csc3cncn23)n1C | 2,301,657,499 | [C][C][=C][N][=C][Branch1][P][C][=Branch1][C][=O][C][=C][S][C][=C][N][=C][N][Ring1][Branch2][Ring1][Branch1][N][Ring1][#C][C] |
F[C@H]1CNCC[C@@H]1OCC1(F)CCOCC1 | 2,212,184,095 | [F][C@H1][C][N][C][C][C@@H1][Ring1][=Branch1][O][C][C][Branch1][C][F][C][C][O][C][C][Ring1][#Branch1] |
Cc1ccccc1CO[C@@H](C)C(=O)NC[C@]1(O)CCc2ccccc21 | 860,377,579 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@][Branch1][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] |
Cc1cc(CC(=O)NC[C@H]2CCN(C(=O)c3cc(=O)cco3)[C@H]2c2cccnc2)nn1C | 1,803,287,121 | [C][C][=C][C][Branch2][Ring2][Branch2][C][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][O][Ring1][#Branch1][C@H1][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][Ring2][Ring1][=C][C] |
CO[C@H]1CC[C@H](N[C@H]2CNCC2(C)C)CC1 | 1,976,849,863 | [C][O][C@H1][C][C][C@H1][Branch1][=N][N][C@H1][C][N][C][C][Ring1][Branch1][Branch1][C][C][C][C][C][Ring1][=C] |
Cc1oncc1CN[C@H]1CO[C@]2(CCOC2)C1 | 2,009,157,402 | [C][C][O][N][=C][C][=Ring1][Branch1][C][N][C@H1][C][O][C@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][=Branch2] |
Cc1c(Br)c(CN(C)Cc2nc(C(C)C)no2)nn1C | 2,160,385,126 | [C][C][=C][Branch1][C][Br][C][Branch2][Ring1][Branch1][C][N][Branch1][C][C][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][O][Ring1][Branch2][=N][N][Ring2][Ring1][C][C] |
Cc1n[nH]c(C)c1CCC(=O)NC[C@@H](C)CNCC1=CCCCC1 | 1,482,169,759 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][N][C][C][=C][C][C][C][C][Ring1][=Branch1] |
CN[C@@H]1CN(C[C@H]2C[C@](C)(F)C2)CC12CC2 | 1,994,875,520 | [C][N][C@@H1][C][N][Branch1][=C][C][C@H1][C][C@][Branch1][C][C][Branch1][C][F][C][Ring1][=Branch1][C][C][Ring1][N][C][C][Ring1][Ring1] |
C#CCOCCOC(=O)c1ccc2c(c1)NC(=O)[C@@H](CC)N2 | 853,895,206 | [C][#C][C][O][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][C][N][Ring1][#Branch2] |
CCn1c(CCN)nc2ccc(N)cc21 | 215,225,859 | [C][C][N][C][Branch1][Ring2][C][C][N][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Ring1][=N] |
CCN[C@H](Cn1cc(C)cn1)[C@@H]1C[C@@H]1C | 1,931,151,487 | [C][C][N][C@H1][Branch1][N][C][N][C][=C][Branch1][C][C][C][=N][Ring1][=Branch1][C@@H1][C][C@@H1][Ring1][Ring1][C] |
Cc1cc(C)cc(OCC(=O)NNC(=O)[C@@H]2CCCN2C)c1 | 114,072,936 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] |
O=C(C[C@H]1CCOC1)NCCCNC(=O)c1ccc(O)nn1 | 1,522,821,054 | [O][=C][Branch1][=Branch2][C][C@H1][C][C][O][C][Ring1][Branch1][N][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][N][=N][Ring1][#Branch1] |
COc1ncc(NC(=O)NCCC(=O)OC(C)C)cc1C#N | 1,434,749,280 | [C][O][C][=N][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][=C][Ring2][Ring1][C][C][#N] |
CCc1nc([C@@H]2CCO[C@H]2C)nc(NN)c1C | 2,015,624,424 | [C][C][C][=N][C][Branch1][=Branch2][C@@H1][C][C][O][C@H1][Ring1][Branch1][C][=N][C][Branch1][Ring1][N][N][=C][Ring1][=C][C] |
CC(C)C[C@H](C(C)C)[C@H](N)Cc1ccc(F)c(Br)c1 | 2,088,621,374 | [C][C][Branch1][C][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2] |
C[C@@H](CN)CN1CCO[C@@H](C(C)(C)C)C1 | 708,954,257 | [C][C@@H1][Branch1][Ring1][C][N][C][N][C][C][O][C@@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2] |
CCC1(C)CN([C@]2(C(=O)O)CCCC[C@@H]2N)C1 | 2,305,075,310 | [C][C][C][Branch1][C][C][C][N][Branch1][P][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C@@H1][Ring1][=Branch2][N][C][Ring1][#C] |
CCOC(=O)C1(CNC(=O)c2cnn(C(C)C)c2Cl)CCC1 | 859,535,595 | [C][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2][Cl][C][C][C][Ring1][P] |
C1CC(N2CC[C@H](NC[C@@H]3[C@H]4CCNC[C@H]43)C2)C1 | 2,050,399,184 | [C][C][C][Branch2][Ring1][#Branch1][N][C][C][C@H1][Branch1][=C][N][C][C@@H1][C@H1][C][C][N][C][C@H1][Ring1][=Branch1][Ring1][#Branch1][C][Ring1][=C][C][Ring2][Ring1][C] |
C[C@@H](CC1CC1)N(C)C[C@H]1CCC2(CNC2)O1 | 1,974,324,046 | [C][C@@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][C@H1][C][C][C][Branch1][=Branch1][C][N][C][Ring1][Ring2][O][Ring1][Branch2] |
CC(C)NCc1ccc(S(=O)(=O)N=c2nnn(C)[nH]2)o1 | 394,419,010 | [C][C][Branch1][C][C][N][C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][N][=N][N][Branch1][C][C][NH1][Ring1][=Branch1][O][Ring1][#C] |
C#CCNC(=O)CC(=O)N(C)[C@H](C)CNc1nc(C)ccc1C#N | 1,104,531,107 | [C][#C][C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][N][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][#N] |
C[C@H](C(=O)N1CCC[C@@H](N(C)C(=O)CCc2ccco2)C1)C1CC1 | 1,527,351,136 | [C][C@H1][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][P][C][C][C][Ring1][Ring1] |
Cc1cc(C(=O)O)ccc1N1C[C@H]2[C@@H](O)C[C@H]2C1 | 2,033,976,020 | [C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][N][C][C@H1][C@@H1][Branch1][C][O][C][C@H1][Ring1][Branch1][C][Ring1][Branch2] |
C[C@@H](NC(=O)CCCS(=O)(=O)c1ccc(Br)cc1)[C@@H](O)c1ccccc1 | 809,215,625 | [C][C@@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COc1ccc(F)cc1C[C@H]1NCCN[C@@H]1C | 258,720,323 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C@H1][N][C][C][N][C@@H1][Ring1][=Branch1][C] |
CCOC(=O)/C=C\NCCC(C)(C)CO | 694,904,241 | [C][C][O][C][=Branch1][C][=O][/C][=C][\N][C][C][C][Branch1][C][C][Branch1][C][C][C][O] |
C[C@H]1C[C@H](C(=O)c2cnsn2)CCN1 | 1,886,489,401 | [C][C@H1][C][C@H1][Branch1][N][C][=Branch1][C][=O][C][C][=N][S][N][=Ring1][Branch1][C][C][N][Ring1][=N] |
CC1CCC(C(=O)O)(N2C[C@@H]3COC[C@@H]32)CC1 | 2,304,678,030 | [C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][Branch1][N][N][C][C@@H1][C][O][C][C@@H1][Ring1][Branch1][Ring1][#Branch1][C][C][Ring1][S] |
CCCC(=O)N[C@H]1CCN(CC(=O)NC(CC)CC)CC(C)(C)C1 | 1,418,837,833 | [C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][C] |
CC[C@H](N[C@H](C)C(=O)NC1CC1)[C@H]1C[C@H]1C | 321,084,460 | [C][C][C@H1][Branch1][S][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C@H1][C][C@H1][Ring1][Ring1][C] |
Cc1cccc(N2CC[C@]3(O)C[C@H]3C2)c1C=O | 2,246,822,607 | [C][C][=C][C][=C][C][Branch1][#C][N][C][C][C@][Branch1][C][O][C][C@H1][Ring1][Ring2][C][Ring1][Branch2][=C][Ring1][=C][C][=O] |
COc1ccc2snc(CC(N)=O)c2c1 | 394,669,555 | [C][O][C][=C][C][=C][S][N][=C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][Ring1][=Branch2][=C][Ring1][=N] |
CC(C)NC(=O)NCCNCC1CC(C)(F)C1 | 2,013,153,923 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][N][C][C][C][C][Branch1][C][C][Branch1][C][F][C][Ring1][=Branch1] |
N[C@@H](Cc1nccs1)c1nc2ncc[nH]c-2n1 | 2,004,748,931 | [N][C@@H1][Branch1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1][C][=N][C][=N][C][=C][NH1][C][Ring1][=Branch1][=N][Ring1][=Branch2] |
CC(C)[C@H](C)[C@H](CN)N1CCO[C@@H](CCF)C1 | 700,574,849 | [C][C][Branch1][C][C][C@H1][Branch1][C][C][C@H1][Branch1][Ring1][C][N][N][C][C][O][C@@H1][Branch1][Ring2][C][C][F][C][Ring1][=Branch2] |
CC(C)(C)OC(=O)N1CCC[C@@H](CN2CCc3ccnc(O)c3C2)C1 | 276,953,345 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][Ring1][C][N][C][C][C][=C][C][=N][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][O][C][Ring2][Ring1][C] |
C[C@]12COC[C@@H]1CN(C(=O)c1cnn(-c3ccccc3)c1C(F)F)C2 | 618,729,544 | [C][C@][C][O][C][C@@H1][Ring1][Branch1][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][Branch1][C][F][F][C][Ring2][Ring1][Branch2] |
CCc1ccc([C@@H](NC(=O)COC(=O)c2csc(C(C)(C)C)n2)c2cccs2)cc1 | 726,683,292 | [C][C][C][=C][C][=C][Branch2][Ring2][Branch2][C@@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][=Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][N] |
COC(=O)C[C@](C)(CN)c1cc(F)ccc1F | 97,430,362 | [C][O][C][=Branch1][C][=O][C][C@][Branch1][C][C][Branch1][Ring1][C][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] |
CC(C)C[C@@H](C(=O)N[C@H]1CC12CCN(C(C)C)CC2)n1ccnc1 | 1,398,321,147 | [C][C][Branch1][C][C][C][C@@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][C][C][Ring1][Ring1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2][N][C][=C][N][=C][Ring1][Branch1] |
COCC[C@@H](C)OC[C@]1(C)CCNC1 | 381,319,487 | [C][O][C][C][C@@H1][Branch1][C][C][O][C][C@][Branch1][C][C][C][C][N][C][Ring1][=Branch1] |
CC[C@@H](CC(F)F)C(=O)N(C)CCNC(=O)[C@H]1CCCC12CC2 | 1,415,542,529 | [C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][Ring1][Branch1][C][C][Ring1][Ring1] |
Cc1csc([C@](C)(N)[C@H]2CCNC2)n1 | 1,930,048,630 | [C][C][=C][S][C][Branch1][#C][C@][Branch1][C][C][Branch1][C][N][C@H1][C][C][N][C][Ring1][Branch1][=N][Ring1][=N] |
COc1cc(OC)cc(-c2nnc(N3CCC=C(C)C3)n2CCCNC(=O)C2CCC2)c1 | 1,769,917,825 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring2][Ring1][C][=N][N][=C][Branch1][N][N][C][C][C][=C][Branch1][C][C][C][Ring1][#Branch1][N][Ring1][N][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][=C][Ring2][Ring1][=C] |
COC[C@H]1CCCN(CC[C@H](N)C2CCC2)C1 | 1,941,322,577 | [C][O][C][C@H1][C][C][C][N][Branch1][=N][C][C][C@H1][Branch1][C][N][C][C][C][C][Ring1][Ring2][C][Ring1][=C] |
CCN(CC)S(=O)(=O)c1ccc(CNC(=O)[C@](C)(O)Cn2c(C)cccc2=O)cc1 | 471,645,682 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][C][O][C][N][C][Branch1][C][C][=C][C][=C][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][=Branch1] |
Cc1cc(NC(=O)[C@@H](N)CC2CCCC2)ncc1Br | 1,926,581,628 | [C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][C][C][C][C][Ring1][Branch1][=N][C][=C][Ring1][P][Br] |
NCc1cc(F)cc(N2C[C@@H]3C[C@H](C2)[C@H]3O)c1 | 2,249,553,243 | [N][C][C][=C][C][Branch1][C][F][=C][C][Branch1][#C][N][C][C@@H1][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C@H1][Ring1][Branch1][O][=C][Ring1][#C] |
CCn1ncc(CN[C@H]2C[C@H](NC(=O)[C@@H](COC)OC)C2)n1 | 1,436,907,806 | [C][C][N][N][=C][C][Branch2][Ring1][Branch2][C][N][C@H1][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring2][C][O][C][O][C][C][Ring1][=N][=N][Ring2][Ring1][Ring2] |
N[C@@H](C[C@@H]1C[C@H]2C[C@H]2C1)c1cncnc1 | 698,017,411 | [N][C@@H1][Branch1][N][C][C@@H1][C][C@H1][C][C@H1][Ring1][Ring1][C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1] |
C[C@@H]1C[C@H](N(C)CC2[C@H]3CC(N)C[C@H]23)CCO1 | 2,003,401,091 | [C][C@@H1][C][C@H1][Branch2][Ring1][Ring1][N][Branch1][C][C][C][C][C@H1][C][C][Branch1][C][N][C][C@H1][Ring1][#Branch1][Ring1][=Branch1][C][C][O][Ring1][S] |
Cc1cc(NC(=O)C[C@@H]2CN(Cc3ccccc3)CCO2)n([C@@H]2CCS(=O)(=O)C2)n1 | 607,029,894 | [C][C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C@@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][=N][N][Branch1][=C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][N][=Ring2][Ring1][=N] |
Cc1cncc(C(=O)[C@@H]2C[C@H]3C[C@H]2C[C@@H]3N)n1 | 2,011,518,082 | [C][C][=C][N][=C][C][Branch1][P][C][=Branch1][C][=O][C@@H1][C][C@H1][C][C@H1][Ring1][Branch1][C][C@@H1][Ring1][Branch1][N][=N][Ring1][S] |
CC(C)COc1cccc(NC(=O)C(=O)N[C@@H]2CCCN(Cc3nccn3C)C2=O)c1 | 541,203,594 | [C][C][Branch1][C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][#Branch2][C][C][=N][C][=C][N][Ring1][Branch1][C][C][Ring1][=N][=O][=C][Ring2][Ring1][#Branch2] |
CCO[C@]1(c2nnc(N3CCN(C(C)C)CC3)n2CC2(C(N)=O)CCCC2)CCOC1 | 1,502,714,218 | [C][C][O][C@][Branch2][Ring2][Branch2][C][=N][N][=C][Branch1][S][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2][N][Ring1][=C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C][C][Ring1][Branch2][C][C][O][C][Ring2][Ring1][N] |
Cc1nc(C)c(CN2CC[C@@H](NC(=O)C3(C(F)F)CCCC3)C2)o1 | 1,365,975,204 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#C][C][N][C][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][F][F][C][C][C][C][Ring1][Branch2][C][Ring1][S][O][Ring2][Ring1][#Branch1] |
O=C1CNC(=O)N1c1ccc2c(c1)CCCN2 | 236,416,562 | [O][=C][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1] |
C[C@H](C[C@@H](NCc1ccccc1)[C@@H]1CCN(C)C1)C1CCCCC1 | 2,249,057,139 | [C][C@H1][Branch2][Ring1][=Branch2][C][C@@H1][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1] |
CCN(CC)CCNC(=O)[C@@H](NC(=O)/C=C/c1cc(OC)ccc1OC)c1ccccc1 | 1,861,729,612 | [C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1cc(=NC2[C@@H]3CCC[C@@H]23)c(C(=O)O)c[nH]1 | 1,945,065,067 | [C][C][=C][C][=Branch1][N][=N][C][C@@H1][C][C][C][C@@H1][Ring1][=Branch1][Ring1][Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][NH1][Ring1][S] |
CC(C)(O)C(=O)NCC[C@@H]1CC=CCC1 | 529,871,870 | [C][C][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][=C][C][C][Ring1][=Branch1] |
C1CO[C@@H]2C[C@H](N3CCN[C@H](C4CC4)C3)[C@H]2C1 | 1,946,452,592 | [C][C][O][C@@H1][C][C@H1][Branch1][S][N][C][C][N][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C@H1][Ring1][=N][C][Ring1][P] |
Cc1ccc([C@H](C)C(=O)NC/C=C\CNCCC2CCOCC2)o1 | 1,716,352,667 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][/C][=C][\C][N][C][C][C][C][C][O][C][C][Ring1][=Branch1][O][Ring2][Ring1][#Branch1] |
C[C@@H]1[C@H](C(=O)N2CC3(CCCN3C(=O)CN)C2)CCCN1C(=O)OCc1ccccc1 | 1,842,877,805 | [C][C@@H1][C@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][Branch1][=N][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][Ring1][N][C][C][C][N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
O=C(O)/C=C\C(=O)N1C[C@H]2C3CCC(CC3)[C@H]2C1 | 384,027,440 | [O][=C][Branch1][C][O][/C][=C][\C][=Branch1][C][=O][N][C][C@H1][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C@H1][Ring1][Branch2][C][Ring1][O] |
CCOC(=O)CS[C@@H](CNC(=O)c1cc(C)ccc1NC(=O)N(C)C)C(F)(F)F | 1,588,055,103 | [C][C][O][C][=Branch1][C][=O][C][S][C@@H1][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][F][Branch1][C][F][F] |
CN1C[C@@H](Nc2ncccc2CO)CC1(C)C | 1,996,125,222 | [C][N][C][C@@H1][Branch1][N][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][Ring1][=C][Branch1][C][C][C] |
CCCc1c(C(=O)O)nnn1CCOC1CC1 | 711,713,982 | [C][C][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][=N][N][Ring1][Branch2][C][C][O][C][C][C][Ring1][Ring1] |
CO[C@H](C)CC(=O)NC/C=C\CN[C@H](C)c1ncc(C(C)(C)C)o1 | 1,568,826,240 | [C][O][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][/C][=C][\C][N][C@H1][Branch1][C][C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=Branch2] |
CN[C@@](CC(C)C)(CN(Cc1ccccc1)CC(F)F)C(=O)O | 1,995,478,313 | [C][N][C@@][Branch1][#Branch1][C][C][Branch1][C][C][C][Branch2][Ring1][Ring2][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][F][F][C][=Branch1][C][=O][O] |
O[C@H](C[C@@]12CCC[C@@H]1C2)[C@@H]1CC(F)(F)CN1 | 1,896,601,290 | [O][C@H1][Branch1][N][C][C@@][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1][C@@H1][C][C][Branch1][C][F][Branch1][C][F][C][N][Ring1][#Branch1] |
CC(C)(C)[C@H]1CO[C@H](c2ncc3n2CCC3)N1 | 2,300,858,717 | [C][C][Branch1][C][C][Branch1][C][C][C@H1][C][O][C@H1][Branch1][=N][C][=N][C][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][N][Ring1][=N] |
CN[C@H](Cc1ccc(Cl)c(Br)c1)[C@H](O)c1cn[nH]c1 | 2,110,447,650 | [C][N][C@H1][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Br][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][C][=N][NH1][C][=Ring1][Branch1] |
COC(=O)c1oc(C(=O)N2Cc3ccccc3O[C@H](C)C2)cc1C | 599,971,595 | [C][O][C][=Branch1][C][=O][C][O][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][Branch1][C][C][C][Ring1][N][=C][C][=Ring2][Ring1][Ring1][C] |
CC(C)(C)OC(=O)N1CC2(CC(CN[C@H]3C[C@H]4CC[C@H]3C[C@H]4N)C2)C1 | 2,257,272,746 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][#Branch1][C][C][Branch1][S][C][N][C@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][C@H1][Ring1][=Branch1][N][C][Ring1][#C][C][Ring2][Ring1][C] |