smiles
large_stringlengths 5
271
| zinc_id
int64 213
2.38B
| SELFIES
stringlengths 13
1.1k
|
|---|---|---|
CCN(CC)C(=O)CCSC[C@H](C)C(=O)O | 1,981,864,778 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][S][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O] |
CCc1cc(N)n(-c2cccnc2F)n1 | 2,070,517,025 | [C][C][C][C][=C][Branch1][C][N][N][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][N][=Ring1][=N] |
Cc1cc(C(=O)N[C@@H]2CCc3nc(NC(=O)CCN4CCN(C)CC4)sc3C2)ncc1[N+](=O)[O-] | 1,814,580,929 | [C][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][S][C][=Ring1][P][C][Ring2][Ring1][Branch1][=N][C][=C][Ring2][Ring1][=C][N+1][=Branch1][C][=O][O-1] |
CC1CCN(S(=O)(=O)c2ccc(C(=O)NC[C@@H]3CCC[C@@]34NC(=O)NC4=O)cc2)CC1 | 465,385,612 | [C][C][C][C][N][Branch2][Ring2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@@][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][=C] |
COCN1C(=O)CCc2cc(NC(=O)[C@@H]3CCC(=O)N(c4cccc(F)c4)C3)ccc21 | 1,585,483,895 | [C][O][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=C][=C][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][N] |
CC1(C)CCCCCN1Cc1cc(=N)[nH][nH]1 | 1,899,412,384 | [C][C][Branch1][C][C][C][C][C][C][C][N][Ring1][Branch2][C][C][=C][C][=Branch1][C][=N][NH1][NH1][Ring1][=Branch1] |
C[C@H]1CN(C[C@@H]2CCc3ccccc3O2)C(=O)N1 | 2,071,272,293 | [C][C@H1][C][N][Branch1][S][C][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=Branch1][C][=O][N][Ring1][P] |
C#CCCN1CCC2(CC1)C[C@@H](C)N(C(=O)c1ccn(C)n1)C2 | 1,086,956,608 | [C][#C][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C@@H1][Branch1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][Ring1][S] |
CCC[C@@H](CO)SC[C@@H]1CNCC(C)(C)O1 | 1,904,899,606 | [C][C][C][C@@H1][Branch1][Ring1][C][O][S][C][C@@H1][C][N][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][Branch2] |
Cc1cnn(CC(=O)N(C)C2CCN(c3nccnc3C#N)CC2)c1 | 1,058,037,031 | [C][C][C][=N][N][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch1][O][C][=N][C][=C][N][=C][Ring1][=Branch1][C][#N][C][C][Ring1][=C][C][=Ring2][Ring1][Branch2] |
O=C1[C@H]2CC[C@H]2CN1CC12CCC(CC1)O2 | 1,989,461,677 | [O][=C][C@H1][C][C][C@H1][Ring1][Ring2][C][N][Ring1][#Branch1][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][Ring1][#Branch1] |
CN(CC1CC(F)C1)c1nnc([C@@H]2CCOC2)n1CCN(C(=O)OC(C)(C)C)C1CC1 | 1,298,487,448 | [C][N][Branch1][O][C][C][C][C][Branch1][C][F][C][Ring1][Branch1][C][=N][N][=C][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][N][Ring1][#Branch2][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring1] |
CCn1nc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)[C@@H](C)n2cccn2)C3)c2ccccc21 | 1,796,022,800 | [C][C][N][N][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch1][S][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=C] |
COc1ncc(Cl)cc1C(=O)N(C)C[C@H]1Cc2ccccc2CO1 | 1,852,898,040 | [C][O][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][Ring1][#Branch2] |
O=C(O)c1cc(S(=O)(=O)N[C@@H]2CCN(c3c(F)cccc3F)C2)cc(Cl)c1F | 761,318,912 | [O][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring1][=N][=C][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch2][F] |
C[C@@H]1C[C@H](CNC[C@@H](F)[C@@H]2CCOC2)CN1C | 2,216,367,373 | [C][C@@H1][C][C@H1][Branch1][#C][C][N][C][C@@H1][Branch1][C][F][C@@H1][C][C][O][C][Ring1][Branch1][C][N][Ring1][#C][C] |
CCN[C@H]1CCCN(C(C)(COC)COC)C1 | 1,947,087,223 | [C][C][N][C@H1][C][C][C][N][Branch1][=N][C][Branch1][C][C][Branch1][Ring2][C][O][C][C][O][C][C][Ring1][=C] |
CC[C@@H](OC)[C@H](O)CCc1ccns1 | 719,934,206 | [C][C][C@@H1][Branch1][Ring1][O][C][C@H1][Branch1][C][O][C][C][C][=C][C][=N][S][Ring1][Branch1] |
C[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)Nc1cccc(N2CCCCC2)c1 | 120,220,888 | [C][C@@H1][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][N][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][N] |
C[C@@]1(CNC(=O)CCC(F)F)CCNC1 | 1,928,389,715 | [C][C@@][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][F][F][C][C][N][C][Ring1][=C] |
CC(C)C[C@H](C)[C@H](C)N[C@H]1CONC1=O | 1,933,233,579 | [C][C][Branch1][C][C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C@H1][C][O][N][C][Ring1][Branch1][=O] |
COCCCCn1c(Cc2ccc(F)cc2)nnc1N1CCN(c2ccc(F)cn2)CC1 | 1,771,027,798 | [C][O][C][C][C][C][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][N][=C][Ring1][=N][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][C][Ring1][=N] |
O=C(OCC[C@H]1CCCO1)[C@H]1CCCOCC1 | 786,449,549 | [O][=C][Branch1][O][O][C][C][C@H1][C][C][C][O][Ring1][Branch1][C@H1][C][C][C][O][C][C][Ring1][#Branch1] |
COC[C@@H](C)[C@@H](C)C(=O)OCC(=O)NC1(C#N)CCCCC1 | 812,627,882 | [C][O][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][C][C][C][Ring1][Branch2] |
C[C@H]([C@@H]1CC12CCC2)N(C)C[C@H]1OCC[C@H]1N | 2,248,305,998 | [C][C@H1][Branch1][O][C@@H1][C][C][Ring1][Ring1][C][C][C][Ring1][Ring2][N][Branch1][C][C][C][C@H1][O][C][C][C@H1][Ring1][Branch1][N] |
CNc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4ccc(O)nc4)C3)C2)cc1 | 1,835,606,975 | [C][N][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring1][#Branch2][C][O][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][N][=C][Ring1][#Branch1][C][Ring1][S][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=N] |
CCN(C(=O)/C=C\C1CC1)[C@H]1CCN(c2ccc(C#N)nn2)C1 | 1,102,790,961 | [C][C][N][Branch1][N][C][=Branch1][C][=O][/C][=C][\C][C][C][Ring1][Ring1][C@H1][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][N][=N][Ring1][Branch2][C][Ring1][=N] |
C[C@H]1C[C@@H](C)CN1C[C@@H]1C[C@@H]2NCCO[C@@H]2C1 | 2,022,246,112 | [C][C@H1][C][C@@H1][Branch1][C][C][C][N][Ring1][=Branch1][C][C@@H1][C][C@@H1][N][C][C][O][C@@H1][Ring1][=Branch1][C][Ring1][=Branch2] |
C=CCCOCC(=O)NC[C@@H]1CCCCN1C(=O)CC(=O)N(C)C | 1,082,082,752 | [C][=C][C][C][O][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][C][C][C] |
C[C@H](C1CNC1)[C@H](O)c1cccc2c1CCO2 | 2,216,205,909 | [C][C@H1][Branch1][#Branch1][C][C][N][C][Ring1][Ring2][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][Branch1] |
N[C@H](CCC1CC(F)C1)[C@@H](O)c1ncc[nH]1 | 2,211,451,330 | [N][C@H1][Branch1][N][C][C][C][C][C][Branch1][C][F][C][Ring1][Branch1][C@@H1][Branch1][C][O][C][=N][C][=C][NH1][Ring1][Branch1] |
COC(=O)[C@H](N)C(C)(C)c1ccc(O)c(C)c1 | 1,952,518,741 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][Branch2] |
CC(C)[C@@H](O)C(=O)N[C@H](CO)CNC(=O)c1csc(O)n1 | 1,511,077,553 | [C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][O][=N][Ring1][=Branch1] |
Cc1ncoc1CN1CCC[C@H]1CCCNC(=O)CC[C@@H]1CCOC1 | 1,567,246,875 | [C][C][N][=C][O][C][=Ring1][Branch1][C][N][C][C][C][C@H1][Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C@@H1][C][C][O][C][Ring1][Branch1] |
CC[C@H](C)[C@H](O)[C@H](NC)c1ncc(C)n1C | 1,901,534,176 | [C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@H1][Branch1][Ring1][N][C][C][=N][C][=C][Branch1][C][C][N][Ring1][=Branch1][C] |
FC(F)=CCNC[C@@H]1CC[C@H]2COC[C@@H]2O1 | 1,904,649,773 | [F][C][Branch1][C][F][=C][C][N][C][C@@H1][C][C][C@H1][C][O][C][C@@H1][Ring1][Branch1][O][Ring1][=Branch2] |
O=C(NCCN(C(=O)c1cccnn1)C1CC1)c1cnon1 | 1,429,950,661 | [O][=C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=N][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][C][=N][O][N][=Ring1][Branch1] |
CC(C)(C)c1ccc(OCc2ccc(C(=O)NCc3nc(O)c4ccccc4n3)cc2)cc1 | 1,450,640,084 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][=Branch1][O][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][C][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=N] |
CCN[C@@H]1CC[C@@H]1Nc1ccnc(COC)c1 | 2,213,842,428 | [C][C][N][C@@H1][C][C][C@@H1][Ring1][Ring2][N][C][=C][C][=N][C][Branch1][Ring2][C][O][C][=C][Ring1][=Branch2] |
CC[C@H]1CCN(C[C@@H](O)P(C)(C)=O)C1 | 2,209,894,287 | [C][C][C@H1][C][C][N][Branch1][=C][C][C@@H1][Branch1][C][O][P][Branch1][C][C][Branch1][C][C][=O][C][Ring1][N] |
C=C[C@@](C)(CC)C(=O)NC[C@H]1[C@@H]2CN(c3ncccn3)C[C@H]12 | 1,114,612,098 | [C][=C][C@@][Branch1][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C@H1][C@@H1][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C@H1][Ring1][N][Ring1][O] |
Cc1cccc(Cl)c1C(=O)N1CC[C@@]2(CN(C(=O)CCN3CCOC3=O)CCO2)C1 | 1,781,723,892 | [C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C@@][Branch2][Ring1][Branch2][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][N][C][C][O][C][Ring1][Branch1][=O][C][C][O][Ring1][S][C][Ring2][Ring1][Ring2] |
CCC[C@@H]1C[C@H]1[C@H](O)c1c(OC)cc(C)c(Br)c1C | 2,269,644,968 | [C][C][C][C@@H1][C][C@H1][Ring1][Ring1][C@H1][Branch1][C][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][C][C][C][Branch1][C][Br][=C][Ring1][#Branch2][C] |
CC[C@H](N)c1cn(CCCN(C)CC)nn1 | 1,987,046,008 | [C][C][C@H1][Branch1][C][N][C][=C][N][Branch1][#Branch2][C][C][C][N][Branch1][C][C][C][C][N][=N][Ring1][N] |
COc1ccc(Br)c(NC(=O)C(=O)N[C@@H]2CCCN(c3ncccn3)C2)c1 | 506,368,200 | [C][O][C][=C][C][=C][Branch1][C][Br][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][=C][Ring2][Ring1][=Branch2] |
C[C@H]1CC[C@H](N=c2cc(N)nc(C3CC3)[nH]2)CN1C(=O)OC(C)(C)C | 2,053,601,698 | [C][C@H1][C][C][C@H1][Branch2][Ring1][Ring2][N][=C][C][=C][Branch1][C][N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][Ring1][#Branch2][C][N][Ring1][P][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CCN(CC(N)=S)C(=O)c1ccc(C)cc1 | 45,061,445 | [C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] |
CC(C)(C)OC(=O)NCc1ccc(C(=O)N[C@@H]2CCCN(C(=O)N3CCCC3)C2)cc1 | 803,506,586 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1] |
CCN(C(=O)COC(C)(C)C)[C@H]1CCN(CC[C@H]2CCCCO2)C1 | 1,378,191,507 | [C][C][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][C][C][N][Branch1][O][C][C][C@H1][C][C][C][C][O][Ring1][=Branch1][C][Ring1][=N] |
CCO[C@](C)(CC)[C@H](NN)c1ncc[nH]1 | 1,930,386,721 | [C][C][O][C@][Branch1][C][C][Branch1][Ring1][C][C][C@H1][Branch1][Ring1][N][N][C][=N][C][=C][NH1][Ring1][Branch1] |
C#CCN1C[C@@H](C)[C@H](CNC(=O)c2c(C)nn(CC)c2C)C1 | 1,093,057,435 | [C][#C][C][N][C][C@@H1][Branch1][C][C][C@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][Branch2][C][C][Ring2][Ring1][Ring1] |
CN1[C@H]2CC[C@@H]1CN([C@@H]1CCCC[C@H]1N)C2 | 723,914,997 | [C][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][N][Branch1][#Branch2][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][Ring1][=C] |
COc1ccccc1C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H]3CCc4nc[nH]c4C3)[C@H]2C1 | 1,791,530,928 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@H1][C][O][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][=C][NH1][C][=Ring1][Branch1][C][Ring1][=Branch2][C@H1][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1] |
CC(C)(CNC(=O)c1ccc(CF)cc1)c1cccc(Cl)c1F | 1,128,372,206 | [C][C][Branch1][C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][F][C][=C][Ring1][Branch2][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F] |
CC1(C)CCC[C@H]1NC(=O)[C@H]1C[C@@H]1C(=O)O | 86,874,155 | [C][C][Branch1][C][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][O] |
CON(C)S(=O)(=O)c1ccc(NC(=O)c2nn(-c3ccccc3)c(C)cc2=O)cc1 | 730,706,521 | [C][O][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][C][Ring1][=N][=O][C][=C][Ring2][Ring1][#Branch1] |
O=C(O)c1cccc(NC[C@@H]2C[C@H]3CC[C@@H]2N3)n1 | 2,309,724,202 | [O][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][=C][N][C][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][N][Ring1][Branch1][=N][Ring1][#C] |
C#CC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)O | 275,079,164 | [C][#C][C][C@H1][Branch2][Ring1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][C][=Branch1][C][=O][O] |
C#Cc1ccc(C(=O)N2C[C@@H]3C[C@@H]4CN(CCO)C[C@]3(C2)O4)cc1 | 1,070,833,266 | [C][#C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C@@H1][C][C@@H1][C][N][Branch1][Ring2][C][C][O][C][C@][Ring1][#Branch2][Branch1][Ring2][C][Ring1][=N][O][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1] |
CSCC(=O)N1CCC[C@H]1CNC(=O)[C@H](C)NC(C)=O | 1,415,735,981 | [C][S][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][Branch1][C][C][=O] |
CCCCOCCN1CCC[C@@H]([C@@H](C)NC(=O)C(=O)C(C)(C)C)C1 | 1,731,558,295 | [C][C][C][C][O][C][C][N][C][C][C][C@@H1][Branch2][Ring1][=Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][P] |
C[C@H]1[C@@H]2C[C@H]3[C@@](C)(CC[C@@H](O)[C@@]3(C)CO)[C@H]1CCC1=C3CC(C)(C)CC[C@]3(C)C[C@@H](O2)[C@@H]1C | 2,356,610,659 | [C][C@H1][C@@H1][C][C@H1][C@@][Branch1][C][C][Branch1][#C][C][C][C@@H1][Branch1][C][O][C@@][Ring1][Branch2][Branch1][C][C][C][O][C@H1][Ring1][#C][C][C][C][=C][C][C][Branch1][C][C][Branch1][C][C][C][C][C@][Ring1][Branch2][Branch1][C][C][C][C@@H1][Branch1][Branch1][O][Ring2][Ring1][=N][C@@H1][Ring1][=C][C] |
CCCN(C)C(=O)c1[nH]nc(Cl)c1CN1CCCN(C(=O)c2cccc(C)c2)CC1 | 1,853,448,297 | [C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][NH1][N][=C][Branch1][C][Cl][C][=Ring1][=Branch1][C][N][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring1][S] |
C[C@H](CN(C)C(=O)Cc1ccccc1)NCc1cnc(Cl)s1 | 1,423,083,405 | [C][C@H1][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][N][=C][Branch1][C][Cl][S][Ring1][=Branch1] |
C=CCCC(=O)N1C[C@H](C)O[C@@]2(CCN(Cc3ccon3)C2)C1 | 1,131,646,057 | [C][=C][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][O][C@@][Branch1][P][C][C][N][Branch1][=Branch2][C][C][C][=C][O][N][=Ring1][Branch1][C][Ring1][O][C][Ring1][P] |
COc1ccccc1[C@@H](O)[C@]1(C)CNCCO1 | 710,716,893 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C@][Branch1][C][C][C][N][C][C][O][Ring1][#Branch1] |
Cc1nn(C)c(C)c1[C@@H](NC(=O)[C@H]1CCCN(C(=O)NC2CCCC2)C1)C(F)(F)F | 434,026,954 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C@@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][Ring1][=C][C][Branch1][C][F][Branch1][C][F][F] |
CN1[C@H]2CC[C@@H]1C[C@H](NCCc1cocn1)C2 | 2,015,798,164 | [C][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Branch1][O][N][C][C][C][=C][O][C][=N][Ring1][Branch1][C][Ring1][#C] |
Cc1cc(C)nc(NNC(=O)[C@H]2CCCO[C@@H]2c2ccccc2)n1 | 56,399,574 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][#Branch1][N][N][C][=Branch1][C][=O][C@H1][C][C][C][O][C@@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1] |
C[C@@H]([C@H]1CNCCO1)N1CC2(CCCC2)C1 | 1,915,815,551 | [C][C@@H1][Branch1][=Branch2][C@H1][C][N][C][C][O][Ring1][=Branch1][N][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][Branch2] |
FC1(F)CCC[C@]12N[C@H]1COC[C@@H]1CO2 | 1,931,239,626 | [F][C][Branch1][C][F][C][C][C][C@][Ring1][=Branch1][N][C@H1][C][O][C][C@@H1][Ring1][Branch1][C][O][Ring1][=Branch2] |
OCCCCCN1CCN(Cc2ncc(-c3ccccc3)o2)CC1 | 931,500,295 | [O][C][C][C][C][C][N][C][C][N][Branch2][Ring1][Ring1][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][C][Ring2][Ring1][C] |
CC(C)(C)OC(=O)NC1([C@H](N)Cc2cccs2)CCOCC1 | 406,651,221 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][=N][C@H1][Branch1][C][N][C][C][=C][C][=C][S][Ring1][Branch1][C][C][O][C][C][Ring1][=C] |
C#CCSCCNC(=O)NCCOc1ccccc1OC | 740,025,247 | [C][#C][C][S][C][C][N][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] |
CCO[C@@H](C(=O)Cc1nccn1C)C(C)(C)C | 227,433,059 | [C][C][O][C@@H1][Branch1][=C][C][=Branch1][C][=O][C][C][=N][C][=C][N][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C] |
COc1ncc(Cl)cc1N[C@H](C)c1sccc1Br | 2,217,904,312 | [C][O][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C@H1][Branch1][C][C][C][S][C][=C][C][=Ring1][Branch1][Br] |
CN(CCCC1CC1)C[C@@H]1C[C@H]1C(=O)O | 1,927,913,456 | [C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Ring1][C][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][O] |
CC/C(C)=C/C(=O)N1C[C@H]2CC[C@H]1[C@@H](CNC(=O)c1ccco1)C2 | 1,735,682,290 | [C][C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C@@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][#C] |
C[C@H](CNC(=O)[C@@H]1C[C@@H]2C[C@@H]2C1)N(C)C(=O)[C@@H]1C[C@H]1c1ccccc1 | 1,395,151,080 | [C][C@H1][Branch1][P][C][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
O[C@H](C[C@@H]1CC[C@@H](F)C1)[C@]12CCO[C@H]1CNC2 | 2,298,827,475 | [O][C@H1][Branch1][N][C][C@@H1][C][C][C@@H1][Branch1][C][F][C][Ring1][=Branch1][C@][C][C][O][C@H1][Ring1][Branch1][C][N][C][Ring1][Branch2] |
CC(C)(C)OC(=O)N1C[C@@]2([C@H](N)C[C@H]3C[C@@]34CCOC4)CC[C@H]1C2 | 2,301,462,777 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@][Branch1][P][C@H1][Branch1][C][N][C][C@H1][C][C@@][Ring1][Ring1][C][C][O][C][Ring1][Branch1][C][C][C@H1][Ring1][S][C][Ring1][#C] |
CCN(CCCNC(=O)[C@@H]1CCCC1(C)C)C(=O)c1c(C)n[nH]c1C | 1,737,280,390 | [C][C][N][Branch2][Ring1][Ring2][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][Ring1][Branch1][Branch1][C][C][C][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C] |
COCCCN1CCC(NC(=O)C(=O)N[C@H]2CCN(c3c(C)cc(C)cc3C)C2=O)CC1 | 808,207,532 | [C][O][C][C][C][N][C][C][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][S][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][Ring1][=C][=O][C][C][Ring2][Ring1][O] |
CCc1ncnc(N2CC[C@H](C)[C@H]2CN)c1F | 300,489,799 | [C][C][C][=N][C][=N][C][Branch1][=N][N][C][C][C@H1][Branch1][C][C][C@H1][Ring1][=Branch1][C][N][=C][Ring1][=C][F] |
C[C@@H]1CN[C@H](C(C)(C)C)CN1c1cc(Cl)c(Cl)c(Cl)c1 | 404,347,812 | [C][C@@H1][C][N][C@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][N][Ring1][#Branch2][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2] |
CN(Cc1ccccc1)[C@@H](CNC(=O)C(C)(C)[C@@H]1CCCN1)C1CC1 | 2,038,354,700 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][C][N][Ring1][Branch1][C][C][C][Ring1][Ring1] |
COC(=O)C1(C(=O)N2CCO[C@]3(CCN(C(=O)c4ccn5c(C)cc(C)nc45)C3)C2)CC1 | 1,782,578,870 | [C][O][C][=Branch1][C][=O][C][Branch2][Branch1][C][C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring2][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][C][=Ring1][O][Ring1][Branch2][C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1][C][C][Ring2][Ring1][N] |
CCC(C)(C)[C@H](C)N[C@@H]1[C@H](N)COC1(C)C | 1,993,646,770 | [C][C][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][C][N][C@@H1][C@H1][Branch1][C][N][C][O][C][Ring1][=Branch1][Branch1][C][C][C] |
CCC(=CC(=O)N[C@@H]1CN(C(=O)Cc2cscn2)CC1(C)C)CC | 1,571,980,108 | [C][C][C][=Branch2][Ring1][S][=C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][S][C][=N][Ring1][Branch1][C][C][Ring1][=N][Branch1][C][C][C][C][C] |
CC(C)N1C[C@@H](C)[C@@H](N[C@H]2CCCOC2)C1 | 252,754,521 | [C][C][Branch1][C][C][N][C][C@@H1][Branch1][C][C][C@@H1][Branch1][#Branch2][N][C@H1][C][C][C][O][C][Ring1][=Branch1][C][Ring1][=N] |
COCCC(=O)NC1(CCO)CN(C(=O)[C@H](O)C(C)C)C1 | 1,383,122,995 | [C][O][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][O][C][N][Branch1][=C][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][Branch1][C][C][C][C][Ring1][=C] |
COCc1cc(NC2(CNC(=O)[C@H](C)C#N)CCC2)ncn1 | 1,111,772,978 | [C][O][C][C][=C][C][Branch2][Ring1][=Branch1][N][C][Branch1][=N][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][#N][C][C][C][Ring1][N][=N][C][=N][Ring2][Ring1][Ring1] |
Cc1cscc1CNC[C@H]1CN(C)C(=O)O1 | 690,645,459 | [C][C][=C][S][C][=C][Ring1][Branch1][C][N][C][C@H1][C][N][Branch1][C][C][C][=Branch1][C][=O][O][Ring1][#Branch1] |
CN=c1[nH]cnc(-c2cc(C)cnc2OC)c1C | 2,037,899,865 | [C][N][=C][NH1][C][=N][C][Branch1][=C][C][=C][C][Branch1][C][C][=C][N][=C][Ring1][#Branch1][O][C][=C][Ring1][#C][C] |
O=C(Cc1cn2ccccc2n1)NNC(=O)[C@@H](O)[C@](O)(c1ccccc1)C(F)(F)F | 1,621,821,653 | [O][=C][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][N][N][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
C[C@H](NC(=O)OC(C)(C)C)[C@H](C[C@H]1[C@@H](C)C1(F)F)OCC(=O)O | 2,245,678,106 | [C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][=C][C][C@H1][C@@H1][Branch1][C][C][C][Ring1][Ring2][Branch1][C][F][F][O][C][C][=Branch1][C][=O][O] |
CCN(C(=O)NCCc1c[nH]c2ccc(F)cc12)C(C)(C)C(=O)O | 929,003,834 | [C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O] |
C[C@@H](C#N)C(=O)N[C@H](C)CN(C)C(=O)c1ccc2nnc(O)n2c1 | 1,510,650,964 | [C][C@@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=N][N][=C][Branch1][C][O][N][Ring1][=Branch1][C][=Ring1][#Branch2] |
CN[C@H](c1nnc2n1CCOC2)[C@H]1C[C@@H]1C1CC1 | 706,141,163 | [C][N][C@H1][Branch1][=C][C][=N][N][=C][N][Ring1][Branch1][C][C][O][C][Ring1][=Branch1][C@H1][C][C@@H1][Ring1][Ring1][C][C][C][Ring1][Ring1] |
Cc1ccc(C(=O)N(C)[C@H](CNC(=O)C[C@@H]2C=CCC2)C2CC2)o1 | 1,738,752,925 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][C@@H1][C][=C][C][C][Ring1][Branch1][C][C][C][Ring1][Ring1][O][Ring2][Ring1][#Branch1] |