smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C1CNC[C@H]2C[C@]2(CN2C[C@@H]3CC[C@H](C2)O3)C1 | 1,943,107,644 | [C][C][N][C][C@H1][C][C@][Ring1][Ring1][Branch1][S][C][N][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][O][Ring1][=Branch1][C][Ring1][P] |
CC[C@@H](CN)NC[C@@H]1CC[C@@H](OC)C1 | 1,884,693,815 | [C][C][C@@H1][Branch1][Ring1][C][N][N][C][C@@H1][C][C][C@@H1][Branch1][Ring1][O][C][C][Ring1][#Branch1] |
CN(C)CC1(CN[C@H]2CC[C@H](CN)C2)CCC1 | 1,999,935,131 | [C][N][Branch1][C][C][C][C][Branch1][=C][C][N][C@H1][C][C][C@H1][Branch1][Ring1][C][N][C][Ring1][#Branch1][C][C][C][Ring1][=N] |
CNC(=O)[C@H](C)CN(C)c1nnc(CCCC#N)n1CC1CC1 | 1,346,104,296 | [C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][=N][N][=C][Branch1][=Branch1][C][C][C][C][#N][N][Ring1][#Branch2][C][C][C][C][Ring1][Ring1] |
CC(C)=C(C)CC[C@@](C)(O)[C@@H]1CNCCO1 | 718,696,883 | [C][C][Branch1][C][C][=C][Branch1][C][C][C][C][C@@][Branch1][C][C][Branch1][C][O][C@@H1][C][N][C][C][O][Ring1][=Branch1] |
CC[C@H](C)C(=O)N[C@H]1[C@@H]2CN(C(=O)C(C)(C)CC(F)(F)F)C[C@@H]21 | 1,386,487,616 | [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C@@H1][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][F][Branch1][C][F][F][C][C@@H1][Ring1][#C][Ring1][S] |
CCN(CCNCc1cscn1)C(=O)c1cc(C)n(CC)c1C | 1,268,463,859 | [C][C][N][Branch1][N][C][C][N][C][C][=C][S][C][=N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][Ring1][C][C][C][=Ring1][Branch2][C] |
CC(=O)N1CCc2ccccc2[C@H]1c1cnn[nH]1 | 616,681,112 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][=C][N][=N][NH1][Ring1][Branch1] |
CC[C@H]1C[C@@H]1COC(=O)[C@H]1C[C@@](CN)(OC)C1 | 1,910,843,374 | [C][C][C@H1][C][C@@H1][Ring1][Ring1][C][O][C][=Branch1][C][=O][C@H1][C][C@@][Branch1][Ring1][C][N][Branch1][Ring1][O][C][C][Ring1][Branch2] |
CSCC[C@H](O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc(C)cnc3Cl)C[C@@H]21 | 1,791,304,089 | [C][S][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][N][=C][Ring1][#Branch1][Cl][C][C@@H1][Ring1][S][Ring2][Ring1][Ring1] |
Cc1cc(CCN[C@@H]2C[C@H]3[C@@H]2CCN3C(=O)OC(C)(C)C)ccn1 | 1,949,123,716 | [C][C][=C][C][Branch2][Ring1][N][C][C][N][C@@H1][C][C@H1][C@@H1][Ring1][Ring2][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][Ring2][Ring1][#Branch1] |
CC[C@@H](C)CCC(=O)N1CCC(CNC(=O)c2ccn(CC)n2)CC1 | 1,372,166,665 | [C][C][C@@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring1][C][C][N][=Ring1][#Branch1][C][C][Ring1][P] |
CN(CCCCN(C)c1cc(C(N)=O)c(N)cc1Br)C(=O)OC(C)(C)C | 2,108,859,216 | [C][N][Branch2][Ring1][N][C][C][C][C][N][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][C][N][C][=C][Ring1][#Branch2][Br][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CC(C)(C)n1ncnc1CSCC(=O)NC1(C#N)CCC1 | 577,619,472 | [C][C][Branch1][C][C][Branch1][C][C][N][N][=C][N][=C][Ring1][Branch1][C][S][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][C][Ring1][=Branch1] |
CNC[C@@]1(C[C@H]2C[C@H](O)C2)CCCOCC1 | 1,994,679,289 | [C][N][C][C@@][Branch1][O][C][C@H1][C][C@H1][Branch1][C][O][C][Ring1][Branch1][C][C][C][O][C][C][Ring1][=N] |
Cc1cc(N2CC[C@H](OC(=O)c3[nH]nc(C(F)(F)F)c3Br)C2)nc(C)n1 | 1,853,017,316 | [C][C][=C][C][Branch2][Ring2][Ring1][N][C][C][C@H1][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][C][NH1][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=Ring1][=Branch2][Br][C][Ring2][Ring1][C][=N][C][Branch1][C][C][=N][Ring2][Ring1][=Branch2] |
O=C1C[C@@H](NC[C@@H]2CCCC3(CCC3)O2)CO1 | 2,253,296,909 | [O][=C][C][C@@H1][Branch2][Ring1][C][N][C][C@@H1][C][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring1][=Branch2][C][O][Ring1][S] |
CN(C)C(=O)CC(=O)N(C)CCN(C)C(=O)c1cnccn1 | 1,689,054,584 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1] |
CCc1nc(Cl)c(C)c(O[C@H]2C[C@@H](C(=O)OC)N(C(=O)OCc3ccccc3)C2)n1 | 2,184,521,164 | [C][C][C][=N][C][Branch1][C][Cl][=C][Branch1][C][C][C][Branch2][Ring2][C][O][C@H1][C][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][N] |
CCC(C)(C)C(=O)N1CCN(C)C(=O)C1(C)C | 2,023,741,764 | [C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][C][C][C] |
COC(=O)c1cccc(OCCN(CCCO)c2ccccc2)c1 | 85,902,462 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][O][C][C][N][Branch1][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] |
C=CCOCC(=O)N1CC(n2cc(CNCc3csnn3)nn2)C1 | 1,105,191,766 | [C][=C][C][O][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring2][N][C][=C][Branch1][O][C][N][C][C][=C][S][N][=N][Ring1][Branch1][N][=N][Ring1][=N][C][Ring1][P] |
CC[C@@](O)(CN)CN1[C@H]2CCC[C@H]2C[C@H]1C | 2,242,965,401 | [C][C][C@@][Branch1][C][O][Branch1][Ring1][C][N][C][N][C@H1][C][C][C][C@H1][Ring1][Branch1][C][C@H1][Ring1][Branch2][C] |
O=C(NCCO[C@H]1CCOC1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | 1,684,326,344 | [O][=C][Branch1][N][N][C][C][O][C@H1][C][C][O][C][Ring1][Branch1][N][C][C][N][Branch2][Ring1][#Branch2][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1] |
C[C@H](Cc1cnn(C)c1)NS(=O)(=O)N1CCC[C@H]1CO | 2,161,844,349 | [C][C@H1][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][O] |
C=CCCN1CC[C@]2(C1)CN(C(=O)COCCOC)C[C@H](C)O2 | 1,131,641,692 | [C][=C][C][C][N][C][C][C@][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch1][O][C][=Branch1][C][=O][C][O][C][C][O][C][C][C@H1][Branch1][C][C][O][Ring1][S] |
CCC(CC)NC(=O)[C@H](C)NC[C@@H](O)CC | 229,975,850 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C@@H1][Branch1][C][O][C][C] |
COCC(=O)N[C@@H](C)C(=O)NC[C@@H](C)NC(=O)C(C)(C)F | 1,410,134,126 | [C][O][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][F] |
CCCNS(=O)(=O)c1ccc(NC[C@H]2C[C@@H]2Br)cc1 | 1,887,725,237 | [C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C@H1][C][C@@H1][Ring1][Ring1][Br][C][=C][Ring1][N] |
C[C@@H](N)c1cccc(N2CC[C@@H]3[C@@H](O)C[C@H]32)n1 | 2,008,725,195 | [C][C@@H1][Branch1][C][N][C][=C][C][=C][C][Branch1][#C][N][C][C][C@@H1][C@@H1][Branch1][C][O][C][C@H1][Ring1][Branch1][Ring1][Branch2][=N][Ring1][=C] |
CN[C@H](C[C@H]1[C@@H]2COC[C@@H]21)[C@@H](C)CCCNC(=O)OC(C)(C)C | 1,988,102,394 | [C][N][C@H1][Branch1][N][C][C@H1][C@@H1][C][O][C][C@@H1][Ring1][Branch1][Ring1][=Branch1][C@@H1][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@H](CCC[C@@H](C)[C@H](N)c1ncnn1C)NC(=O)OC(C)(C)C | 407,557,479 | [C][C@H1][Branch2][Ring1][Ring2][C][C][C][C@@H1][Branch1][C][C][C@H1][Branch1][C][N][C][=N][C][=N][N][Ring1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CN(Cc1ncoc1CCN)[C@@H]1[C@@H]2C[C@H]2[C@H]2C[C@H]21 | 2,047,809,354 | [C][N][Branch1][N][C][C][N][=C][O][C][=Ring1][Branch1][C][C][N][C@@H1][C@@H1][C][C@H1][Ring1][Ring1][C@H1][C][C@H1][Ring1][Ring1][Ring1][#Branch1] |
C[C@H]1CN(CC(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)[C@H](C)CN1CCO | 1,618,652,113 | [C][C@H1][C][N][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][S][Ring1][=N][C@H1][Branch1][C][C][C][N][Ring2][Ring1][Branch2][C][C][O] |
NC(=S)CN(C(=O)[C@@H](F)C1CCC1)C1CC1 | 2,211,561,003 | [N][C][=Branch1][C][=S][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][Branch1][C][F][C][C][C][C][Ring1][Ring2][C][C][C][Ring1][Ring1] |
Nc1cc(S(=O)(=O)N2CCOC[C@@H]2CO)c(F)cc1F | 167,924,597 | [N][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][O][=C][Branch1][C][F][C][=C][Ring2][Ring1][C][F] |
N[C@H](C[C@@H]1C[C@H]2CC[C@H]1O2)[C@H](O)c1cccnc1 | 2,049,093,331 | [N][C@H1][Branch1][=N][C][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][O][Ring1][Branch1][C@H1][Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1] |
COC[C@@H](C)c1noc(CC(C)(C)[C@H](C)N)n1 | 2,022,006,103 | [C][O][C][C@@H1][Branch1][C][C][C][=N][O][C][Branch1][=C][C][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][C][N][=N][Ring1][N] |
NS(=O)(=O)c1cccc(N2C(=O)C[C@@H](Nc3ccc(OCC(F)F)cc3)C2=O)c1 | 748,659,615 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][C@@H1][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][F][F][C][=C][Ring1][O][C][Ring2][Ring1][C][=O][=C][Ring2][Ring1][=Branch2] |
C[C@@H]1C[C@@]1(CNC(=O)OC(C)(C)C)[C@@H](N)c1ccccc1C1CCC1 | 2,039,614,532 | [C][C@@H1][C][C@@][Ring1][Ring1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][Ring2] |
CCNc1ncnc(O[C@H]2C[C@H](n3cccn3)C2)c1Br | 2,183,692,988 | [C][C][N][C][=N][C][=N][C][Branch1][P][O][C@H1][C][C@H1][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][=Branch2][=C][Ring1][S][Br] |
C[C@@H]1CN(C[C@@H](C(=N)N)C2CC2)C[C@@H](C)O1 | 397,478,398 | [C][C@@H1][C][N][Branch1][#C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=N][N][C][C][C][Ring1][Ring1][C][C@@H1][Branch1][C][C][O][Ring1][#C] |
O=C1CC[C@H](c2nnc(N3CCOCC3)n2CCOc2cccc(C(F)(F)F)n2)N1 | 1,731,221,495 | [O][=C][C][C][C@H1][Branch2][Ring2][#Branch1][C][=N][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][Ring1][O][C][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2][N][Ring2][Ring1][=N] |
CC(C)(C)[S@](=N)(=O)N1[C@H]2CC[C@@H]1C[C@H]2CO | 1,895,262,505 | [C][C][Branch1][C][C][Branch1][C][C][S@][=Branch1][C][=N][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Ring1][=Branch1][C][O] |
Cc1cc(Br)c(F)c(CN[C@@H]2C[C@H]2c2ccccc2)c1 | 1,927,517,700 | [C][C][=C][C][Branch1][C][Br][=C][Branch1][C][F][C][Branch1][S][C][N][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] |
NC(=O)[C@H](NCC1CC1)[C@@H]1CC[C@@H]2C[C@@H]2C1 | 700,089,162 | [N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][C@@H1][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][#Branch1] |
COc1cc(CNC[C@]23CO[C@](C)(C2)C3)c(Br)cn1 | 2,337,015,193 | [C][O][C][=C][C][Branch2][Ring1][Ring1][C][N][C][C@][C][O][C@][Branch1][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][#Branch1][=C][Branch1][C][Br][C][=N][Ring1][P] |
CCNC[C@@H]1CCN1[C@@H]1CCC[C@H]2CC[C@H]1O2 | 2,248,365,373 | [C][C][N][C][C@@H1][C][C][N][Ring1][Ring2][C@@H1][C][C][C][C@H1][C][C][C@H1][Ring1][Branch2][O][Ring1][Branch1] |
C=CCCC(=O)N1CCN(C2CN(C(=O)COCC(F)F)C2)CC1 | 1,073,553,355 | [C][=C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][O][C][C][Branch1][C][F][F][C][Ring1][N][C][C][Ring2][Ring1][C] |
CC[C@@H]1[C@@H](NC(=O)c2cccc(-c3nc[nH]n3)c2)CCN1CC#N | 1,087,682,971 | [C][C][C@@H1][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][=C][Ring1][O][C][C][N][Ring2][Ring1][Ring1][C][C][#N] |
CS(=O)(=O)Cc1ccc(NC(=O)C(=O)NCCc2csc(N3CCCC3)n2)cc1 | 606,134,286 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][=C][S][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch2] |
COCC[C@H](Cc1ccco1)NC(=O)N1CC(C)(CC(F)F)C1 | 645,425,491 | [C][O][C][C][C@H1][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][#Branch1][C][C][Branch1][C][F][F][C][Ring1][=Branch2] |
CC(C)(CN)OCCN1O[C@H]2C=C[C@H]1CC2 | 2,246,107,064 | [C][C][Branch1][C][C][Branch1][Ring1][C][N][O][C][C][N][O][C@H1][C][=C][C@H1][Ring1][=Branch1][C][C][Ring1][=Branch1] |
CO[C@H](C1CCC1)[C@H](NN)C1CC=CC1 | 1,962,083,430 | [C][O][C@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C@H1][Branch1][Ring1][N][N][C][C][C][=C][C][Ring1][Branch1] |
COc1cc(C(=O)N2CC[C@H]3CN(c4cnc(C#N)cn4)C[C@H]32)on1 | 1,040,549,709 | [C][O][C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C@H1][C][N][Branch1][=N][C][=C][N][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][C@H1][Ring1][=N][Ring1][S][O][N][=Ring2][Ring1][#Branch1] |
C[C@@H](CC(F)(F)F)NC[C@]1(C)COCCO1 | 1,982,069,306 | [C][C@@H1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][N][C][C@][Branch1][C][C][C][O][C][C][O][Ring1][#Branch1] |
COc1ccc(NC(=O)Cn2cc(NC(=O)c3cc(C(F)(F)F)ccc3N)cn2)cc1 | 1,542,388,299 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][C][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=N] |
NC(=O)c1cccc(NC(=O)C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)n1 | 504,458,742 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring1][P][=N][Ring2][Ring1][N] |
CCn1cc(Br)c(COc2cccc(CN)c2OC)n1 | 2,367,434,043 | [C][C][N][C][=C][Branch1][C][Br][C][Branch1][P][C][O][C][=C][C][=C][C][Branch1][Ring1][C][N][=C][Ring1][Branch2][O][C][=N][Ring2][Ring1][C] |
CC(C)(C)OC(=O)N1C[C@@H]2[C@H](C(=O)N[C@@H]3[C@H]4COC[C@@H]3CN(C(=O)/C=C/C3CC3)C4)[C@@H]2C1 | 1,800,717,379 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][C@H1][Branch2][Ring1][S][C][=Branch1][C][=O][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch1][N][C][=Branch1][C][=O][/C][=C][/C][C][C][Ring1][Ring1][C][Ring1][#C][C@@H1][Ring2][Ring1][=Branch1][C][Ring2][Ring1][=Branch2] |
O=C(N[C@@H]1CCC12CCC2)[C@@]12CCCNC[C@@H]1C2 | 1,967,156,858 | [O][=C][Branch1][=N][N][C@@H1][C][C][C][Ring1][Ring2][C][C][C][Ring1][Ring2][C@@][C][C][C][N][C][C@@H1][Ring1][#Branch1][C][Ring1][Branch2] |
CCN[C@@H]1C[C@@H]2[C@@H]([C@@H]1S(C)(=O)=O)C2(C)C | 1,930,261,778 | [C][C][N][C@@H1][C][C@@H1][C@@H1][Branch1][N][C@@H1][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][Branch2][Branch1][C][C][C] |
CC[C@@H]1CN(c2cc(C3CCCCC3)ncn2)C[C@@H](C)S1(=O)=O | 2,064,477,686 | [C][C][C@@H1][C][N][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=N][C][=N][Ring1][N][C][C@@H1][Branch1][C][C][S][Ring2][Ring1][Ring1][=Branch1][C][=O][=O] |
CCOC(=O)c1ccc(N2CC(NC(=O)c3cnn(CCO)c3-c3ccccc3)C2)nc1 | 476,656,809 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][Ring2][C][C][O][C][=Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][N][=C][Ring2][Ring1][O] |
CC(C)[C@H](C)C[C@@H](O)[C@@H](C)N1CCNCC1 | 1,988,242,645 | [C][C][Branch1][C][C][C@H1][Branch1][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][N][C][C][N][C][C][Ring1][=Branch1] |
COC(=O)[C@@H]1CN[C@@H](c2ccc3nc[nH]c3c2)C1 | 260,306,820 | [C][O][C][=Branch1][C][=O][C@@H1][C][N][C@@H1][Branch1][=C][C][=C][C][=C][N][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring1][=C] |
COCc1cc(C(=O)NCCNC(=O)c2cccnn2)no1 | 1,736,757,141 | [C][O][C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=N][Ring1][=Branch1][=N][O][Ring2][Ring1][Ring1] |
O=C(c1ccc[nH]1)N1CCC[C@H](n2cncn2)C1 | 75,602,504 | [O][=C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][N][C][C][C][C@H1][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][O] |
C[C@H](NC(=O)CCC(C)(F)F)C1CCN(Cc2ccn(C)n2)CC1 | 1,382,560,542 | [C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][Branch1][C][F][F][C][C][C][N][Branch1][N][C][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][C][Ring1][=N] |
CC[C@H](C)CCNC(=O)[C@@H](CN)C(C)C | 696,218,341 | [C][C][C@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][N][C][Branch1][C][C][C] |
COC(=O)[C@H]1N=CO[C@@H]1c1ncc(Cl)s1 | 1,975,095,916 | [C][O][C][=Branch1][C][=O][C@H1][N][=C][O][C@@H1][Ring1][Branch1][C][=N][C][=C][Branch1][C][Cl][S][Ring1][=Branch1] |
COCCO[C@@H](C)c1nnc(N(C)[C@H](C)c2cc3ccccc3o2)n1CC(=O)N(C)C | 1,771,163,696 | [C][O][C][C][O][C@@H1][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][=Branch1][N][Branch1][C][C][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][Ring2][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C] |
CCN[C@@H](c1ncn(C)n1)[C@H]1CC1(C)C | 714,722,920 | [C][C][N][C@@H1][Branch1][O][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C@H1][C][C][Ring1][Ring1][Branch1][C][C][C] |
CC(C)[C@H](C(=O)NNc1c(F)cccc1F)N1CCCCC1 | 156,532,332 | [C][C][Branch1][C][C][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][C][C][C][C][Ring1][=Branch1] |
CC(C)(CN1C(=O)CN(C2CCC2)C1=O)c1ccc2c(c1)OCO2 | 349,344,737 | [C][C][Branch1][C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][Ring1][#Branch2][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] |
CN[C@@H](c1cccc(F)c1)c1ccnn1C | 69,020,315 | [C][N][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=N][N][Ring1][Branch1][C] |
CCN(CC(C)C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H](OC)C1CC1 | 1,695,580,569 | [C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=N][N][=C][Branch2][Ring1][Ring1][C@@H1][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][O][Ring1][#Branch2][N][Ring1][#C][C][C@@H1][Branch1][Ring1][O][C][C][C][C][Ring1][Ring1] |
CCN1CCN(CC(C)(C)NC(=O)[C@H](Cc2c[nH]c3cc(F)ccc23)NC(C)=O)CC1 | 1,436,840,193 | [C][C][N][C][C][N][Branch2][Ring2][=Branch2][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][N][C][Branch1][C][C][=O][C][C][Ring2][Ring1][=N] |
CCN(CCc1nccs1)CC(=O)Nc1ccccc1C(C)=O | 159,151,242 | [C][C][N][Branch1][#Branch2][C][C][C][=N][C][=C][S][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=O] |
CCOC(=O)O[C@@H](C)C(=O)N1CCC(OC2CCN(C(=O)/C=C(/C)C(=O)O)CC2)CC1 | 1,838,726,259 | [C][C][O][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch2][O][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][O][C][C][Ring1][=C][C][C][Ring2][Ring1][Branch1] |
N[C@@H]1[C@H](N2[C@H]3CC[C@H]2COC3)CCCC1(F)F | 1,947,265,947 | [N][C@@H1][C@H1][Branch1][=N][N][C@H1][C][C][C@H1][Ring1][Branch1][C][O][C][Ring1][#Branch1][C][C][C][C][Ring1][=C][Branch1][C][F][F] |
CCCCNC(=O)N1CC[C@@H]2[C@H](COC)[C@H]2C1 | 1,944,592,215 | [C][C][C][C][N][C][=Branch1][C][=O][N][C][C][C@@H1][C@H1][Branch1][Ring2][C][O][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2] |
c1ccc(CN2C[C@H](NCC34CC(CO3)C4)CC23CCOCC3)cc1 | 2,038,672,244 | [C][=C][C][=C][Branch2][Ring1][S][C][N][C][C@H1][Branch1][#C][N][C][C][C][C][Branch1][Branch1][C][O][Ring1][Branch1][C][Ring1][=Branch1][C][C][Ring1][=N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2] |
O=C(c1ccc(N2CCOCC2)c(F)c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 | 592,586,741 | [O][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N][N][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] |
C[C@]1(C(=O)NCC2(NC(=O)Cn3cnnn3)CC2)C=CCC1 | 1,747,837,939 | [C][C@][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1][C][C][Ring1][N][C][=C][C][C][Ring2][Ring1][Branch1] |
Cc1ccc([C@@H]2CCCCN2S(=O)(=O)c2c(C)nn(C)c2C)o1 | 173,717,476 | [C][C][=C][C][=C][Branch2][Ring1][=C][C@@H1][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][O][Ring2][Ring1][=Branch1] |
NC(=O)C1(NC2CC=CC2)CCCCC1 | 1,958,028,466 | [N][C][=Branch1][C][=O][C][Branch1][=Branch2][N][C][C][C][=C][C][Ring1][Branch1][C][C][C][C][C][Ring1][N] |
C[C@@H]1C[C@@](C(=O)O)(N2CC[C@H](N(C)C)C2)[C@@H]1C | 2,304,951,034 | [C][C@@H1][C][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][Branch1][#C][N][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][Ring1][Branch2][C@@H1][Ring1][#C][C] |
CC(C)(C)S(=O)(=O)CCC[C@@](C)(N)C(F)(F)C(F)(F)F | 2,182,460,960 | [C][C][Branch1][C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C@@][Branch1][C][C][Branch1][C][N][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F] |
O=C(NCc1nnc2c(=O)[nH]ccn12)N1CCN(c2cccc(Br)c2)CC1 | 1,684,194,550 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=N][N][=C][C][=Branch1][C][=O][NH1][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][Ring1][=N] |
CN=c1ccc(F)c(N2C[C@@H]3C[C@H](C)[C@H]3C2)[nH]1 | 2,025,862,691 | [C][N][=C][C][=C][C][Branch1][C][F][=C][Branch1][#C][N][C][C@@H1][C][C@H1][Branch1][C][C][C@H1][Ring1][Branch1][C][Ring1][Branch2][NH1][Ring1][#C] |
CC1=CCCN(c2nnccc2C(=O)O)C1 | 230,884,507 | [C][C][=C][C][C][N][Branch1][=C][C][=N][N][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#C] |
CNC(=O)CN1CCC[C@H]1CCCNC(=O)c1ccccc1C(C)C | 1,492,153,891 | [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][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C] |
CN[C@@H](C[C@@H]1C2C[C@@H]3C1[C@@H]3C2)C1(O)CSC1 | 1,989,093,910 | [C][N][C@@H1][Branch1][#C][C][C@@H1][C][C][C@@H1][C][Ring1][Branch1][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][C][Branch1][C][O][C][S][C][Ring1][Branch1] |
C[C@@H](N[C@H](CNC(=O)Cc1ccc[nH]1)C1CC1)c1ccccc1F | 1,376,266,775 | [C][C@@H1][Branch2][Ring1][Branch2][N][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
CNC(=O)[C@H](C#N)C(=O)c1ccc(OC[C@@H]2CCCO2)cc1 | 133,239,432 | [C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=N] |
CC(C)(C)OC(=O)N1C[C@@H]2CC(C(=O)OC[C@@H]3Cc4cc(F)ccc4O3)C[C@H](C1)C2=O | 778,647,894 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C@@H1][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][C@H1][Branch1][Branch1][C][Ring2][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=O] |
CN(CC[S@](C)=O)Cc1ccc(Br)c(F)c1F | 701,312,794 | [C][N][Branch1][Branch2][C][C][S@][Branch1][C][C][=O][C][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][Branch2][F] |
CC(C(=O)N[C@H]1C[C@H]2CC[C@@H]1N2C(=O)CCOCC(C)C)=C1CCC1 | 1,736,478,464 | [C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][O][C][C][Branch1][C][C][C][=C][C][C][C][Ring1][Ring2] |
COc1nccnc1[C@H](N)[C@@H]1C[C@@]1(C)C(F)F | 2,008,181,041 | [C][O][C][=N][C][=C][N][=C][Ring1][=Branch1][C@H1][Branch1][C][N][C@@H1][C][C@@][Ring1][Ring1][Branch1][C][C][C][Branch1][C][F][F] |