smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
Cc1coc(NC(=O)[C@H]2CC[C@H](N)CC2)n1 | 710,867,042 | [C][C][=C][O][C][Branch1][P][N][C][=Branch1][C][=O][C@H1][C][C][C@H1][Branch1][C][N][C][C][Ring1][#Branch1][=N][Ring1][#C] |
CON(CC(C)C)C(=O)CNCC(C)(C)C | 692,171,064 | [C][O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][N][C][C][Branch1][C][C][Branch1][C][C][C] |
CC[C@@H](NC)[C@H](C)N(CC)[C@@H](C)COC | 43,980,961 | [C][C][C@@H1][Branch1][Ring1][N][C][C@H1][Branch1][C][C][N][Branch1][Ring1][C][C][C@@H1][Branch1][C][C][C][O][C] |
CCc1nc(-c2cc(F)ccc2F)c(N)n1N | 52,838,893 | [C][C][C][=N][C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][Branch1][C][N][N][Ring1][=C][N] |
COc1cnc[nH]c1=NC[C@@H]1CC[C@H](C)CO1 | 2,005,798,400 | [C][O][C][=C][N][=C][NH1][C][Ring1][=Branch1][=N][C][C@@H1][C][C][C@H1][Branch1][C][C][C][O][Ring1][#Branch1] |
Cc1ccc(/C=C(/C#N)C(=O)NCCCOC(C)C)c(F)c1 | 864,365,536 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][/C][=C][Branch1][Ring1][/C][#N][C][=Branch1][C][=O][N][C][C][C][O][C][Branch1][C][C][C][C][Branch1][C][F][=C][Ring2][Ring1][Branch1] |
C[C@H]1[C@H](C)C[C@H]1NCCCC(=O)N(C)C | 309,132,065 | [C][C@H1][C@H1][Branch1][C][C][C][C@H1][Ring1][Branch1][N][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C] |
C[C@]1(COC[C@H]2CCc3nccn32)CCCCN1 | 2,326,829,485 | [C][C@][Branch1][S][C][O][C][C@H1][C][C][C][=N][C][=C][N][Ring1][Branch1][Ring1][Branch2][C][C][C][C][N][Ring1][P] |
CN(C)C1CCC(N[C@@H]2C[C@@H](O)C2(C)C)CC1 | 715,490,057 | [C][N][Branch1][C][C][C][C][C][C][Branch1][#C][N][C@@H1][C][C@@H1][Branch1][C][O][C][Ring1][Branch1][Branch1][C][C][C][C][C][Ring1][=C] |
CC(C)c1nc([C@@]23CCC[C@@]2(C(=O)O)C3)n[nH]1 | 2,026,185,489 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][C][C@@][C][C][C][C@@][Ring1][Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch2][=N][NH1][Ring1][=C] |
Cn1cc(C(=O)N[C@H]2[C@@H]3c4ccc(F)cc4C[C@H]32)c(C(C)(C)C)n1 | 620,540,286 | [C][N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][C@@H1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C@H1][Ring1][#Branch2][Ring1][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][#Branch1] |
Cc1cc2occc2c([C@]2(N)CCOC2)n1 | 2,243,739,766 | [C][C][=C][C][O][C][=C][C][=Ring1][Branch1][C][Branch1][O][C@][Branch1][C][N][C][C][O][C][Ring1][=Branch1][=N][Ring1][#C] |
COCCCNC1=C(c2ccc(OC)cc2)C(=O)N(CCc2ccc(Cl)cc2)C1=O | 1,863,662,278 | [C][O][C][C][C][N][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][#Branch1][=O] |
COCC1([C@@H](N)CC[C@@H]2CCOC2)CCC1 | 1,940,116,419 | [C][O][C][C][Branch1][=C][C@@H1][Branch1][C][N][C][C][C@@H1][C][C][O][C][Ring1][Branch1][C][C][C][Ring1][=N] |
C[C@@H]1C[C@@H](NCCOc2ccccc2NC(=O)OC(C)(C)C)CN1 | 2,011,887,724 | [C][C@@H1][C][C@@H1][Branch2][Ring1][O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][N][Ring2][Ring1][#Branch1] |
CC(C)C[C@@H](CN(C)C)NC(=O)N(C)C1CC1 | 114,933,375 | [C][C][Branch1][C][C][C][C@@H1][Branch1][#Branch1][C][N][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][Ring1] |
O=C(OC[C@@H]1CCCN(C(=O)C2CC2)C1)c1ccc(F)c(F)c1F | 1,860,059,176 | [O][=C][Branch2][Ring1][=Branch1][O][C][C@@H1][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F] |
CCn1cc(C(=O)NCCNC(=O)Cc2ccnn2C)cn1 | 1,282,951,757 | [C][C][N][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][C][C][=N][Ring2][Ring1][Ring2] |
CN(C)[C@H](CCN[C@@H]1CCCC2(OCCO2)C1(C)C)C(F)(F)F | 2,173,019,553 | [C][N][Branch1][C][C][C@H1][Branch2][Ring1][Branch2][C][C][N][C@@H1][C][C][C][C][Branch1][#Branch1][O][C][C][O][Ring1][Branch1][C][Ring1][#Branch2][Branch1][C][C][C][C][Branch1][C][F][Branch1][C][F][F] |
CCn1ccc(C(=O)N2CCOC[C@]3(C2)CN(C(=O)c2cc4cccnc4[nH]2)CCO3)n1 | 1,837,004,807 | [C][C][N][C][=C][C][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][C][O][C][C@][Branch1][Ring2][C][Ring1][#Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][O][Ring2][Ring1][C][=N][Ring2][Ring1][=C] |
CC(C)(C)CCCNC[C@H](NC(=O)c1ccc(O)nn1)C(C)(C)C | 1,734,559,410 | [C][C][Branch1][C][C][Branch1][C][C][C][C][C][N][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][N][=N][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C] |
C=CCCN1[C@H]2CC[C@@H]1C[C@@H]2NC(=O)c1cn(C)nc1COC | 1,095,641,977 | [C][=C][C][C][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][O][C] |
COC[C@@H](C)NC(=S)N1CCC[C@H](C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1 | 917,602,134 | [C][O][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=S][N][C][C][C][C@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][Ring2][Ring1][Branch1] |
CCc1nn[nH]c1CN[C@H](C)c1cncc(C)n1 | 2,315,984,318 | [C][C][C][N][=N][NH1][C][=Ring1][Branch1][C][N][C@H1][Branch1][C][C][C][=C][N][=C][C][Branch1][C][C][=N][Ring1][#Branch1] |
O=C(c1cc(O)n[nH]1)N1CCO[C@@]2(COCCN(C(=O)c3cccc4nscc34)C2)C1 | 1,835,859,297 | [O][=C][Branch1][O][C][=C][C][Branch1][C][O][=N][NH1][Ring1][=Branch1][N][C][C][O][C@@][Branch2][Ring1][=C][C][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=N][S][C][=C][Ring1][=Branch2][Ring1][Branch1][C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1] |
CCC[C@H](COC)S(=O)(=O)F | 1,953,192,360 | [C][C][C][C@H1][Branch1][Ring2][C][O][C][S][=Branch1][C][=O][=Branch1][C][=O][F] |
CO[C@H](C)CCN[C@H]1C[C@@H](N)CC(C)(C)C1 | 925,564,444 | [C][O][C@H1][Branch1][C][C][C][C][N][C@H1][C][C@@H1][Branch1][C][N][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2] |
COCCNC(=S)NC[C@@H]1CC[C@@H]1C | 2,209,771,582 | [C][O][C][C][N][C][=Branch1][C][=S][N][C][C@@H1][C][C][C@@H1][Ring1][Ring2][C] |
O=C(O)[C@]1(NCc2ccncc2Br)C[C@H]2CCCC[C@@H]21 | 2,371,932,340 | [O][=C][Branch1][C][O][C@][Branch1][N][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][Br][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][P] |
CCc1nc(C(=O)N2CC[C@H]3OCCC[C@@]3(CNC(=O)c3ccc4nn[nH]c4c3)C2)co1 | 1,781,440,501 | [C][C][C][=N][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][C@H1][O][C][C][C][C@@][Ring1][=Branch1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][#Branch1][=C][O][Ring2][Ring1][=C] |
Cc1cn2cc(NC(=O)[C@H]3CCOC3)ccc2n1 | 263,750,418 | [C][C][=C][N][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C@H1][C][C][O][C][Ring1][Branch1][C][=C][C][Ring1][=C][=N][Ring1][P] |
CN(C)CC#CCNC(=O)Nc1cccc(CCC(=O)O)c1 | 1,593,691,998 | [C][N][Branch1][C][C][C][C][#C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][=C][Ring1][O] |
C[C@H](NC(=O)[C@H]1COc2ccccc2C1)c1ccc([S@](C)=O)cc1 | 270,040,946 | [C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][C][=C][Branch1][=Branch1][S@][Branch1][C][C][=O][C][=C][Ring1][=Branch2] |
C[C@@H]1C[C@@H]1N(CCN)CCN1CCC[C@H]1C | 1,979,625,674 | [C][C@@H1][C][C@@H1][Ring1][Ring1][N][Branch1][Ring2][C][C][N][C][C][N][C][C][C][C@H1][Ring1][Branch1][C] |
O=C(N[C@H](CCc1ccccc1)C(F)F)N1CC[C@H]2COC[C@@H]2C1 | 624,621,777 | [O][=C][Branch2][Ring1][Ring2][N][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][F][N][C][C][C@H1][C][O][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch2] |
CCCCCCC(=O)N[C@@H]1CC12CCN(Cc1ncnn1CC)CC2 | 1,690,130,590 | [C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][Ring1][Ring1][C][C][N][Branch1][O][C][C][=N][C][=N][N][Ring1][Branch1][C][C][C][C][Ring1][=C] |
CCn1cnnc1Cn1c(COc2ccccc2F)nnc1N(C)CC1CC(F)(F)C1 | 1,772,881,298 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][N][=C][Ring1][=C][N][Branch1][C][C][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1] |
C=CCNC(=O)Cn1c(-c2cc(C)nc3ccccc23)nnc1N(C)C[C@H](C)C(=O)NC | 1,690,662,156 | [C][=C][C][N][C][=Branch1][C][=O][C][N][C][Branch2][Ring1][C][C][=C][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=N][N][=C][Ring1][S][N][Branch1][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C] |
c1cc2c(c(N3CCO[C@H]4CNC[C@H]43)c1)CCC2 | 2,044,324,209 | [C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][=C][N][C][C][O][C@H1][C][N][C][C@H1][Ring1][Branch1][Ring1][=Branch2][=C][Ring1][#C][C][C][C][Ring1][S] |
C[C@@H]1CNCCC[C@@H]1N1C[C@@H](CO)C(C)(C)C1 | 2,016,225,476 | [C][C@@H1][C][N][C][C][C][C@@H1][Ring1][#Branch1][N][C][C@@H1][Branch1][Ring1][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2] |
Cc1nsc(N2C[C@@H]3CCN(C(=O)[C@@H](C)C#N)[C@@H]3C2)c1C#N | 1,040,542,176 | [C][C][=N][S][C][Branch2][Ring1][=Branch2][N][C][C@@H1][C][C][N][Branch1][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][#N][C@@H1][Ring1][O][C][Ring1][=C][=C][Ring2][Ring1][Ring1][C][#N] |
CC1(C)N([C@@H]2COCC[C@@H]2O)CCCC1(F)F | 2,300,133,026 | [C][C][Branch1][C][C][N][Branch1][#Branch2][C@@H1][C][O][C][C][C@@H1][Ring1][=Branch1][O][C][C][C][C][Ring1][=C][Branch1][C][F][F] |
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCc3cc(NC(=O)OC(C)(C)C)ccc32)N1 | 587,741,894 | [C][C@H1][C][C][=C][C][Branch1][C][Br][=C][Branch1][C][F][C][=C][Ring1][Branch2][C@@][Branch2][Ring1][=N][C][C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][=C][Ring1][P][N][Ring2][Ring1][N] |
CC[C@@]1(C)C[C@@](OCCOC)(C(=O)O)CCO1 | 1,941,366,417 | [C][C][C@@][Branch1][C][C][C][C@@][Branch1][=Branch1][O][C][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][O][Ring1][#C] |
CCN(CCNC(=O)[C@]1(C)CC=CCC1)C(=O)c1onc(C)c1C | 1,581,097,589 | [C][C][N][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][=C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C] |
CC(=O)NCC[C@@H]1CCCCN1C(=O)c1ccc(C(C)(C)C)cn1 | 1,391,481,890 | [C][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=N][Ring1][#Branch2] |
CCO[C@H](C1CCCCC1)[C@@H](N)c1ccc(Br)cc1C | 2,237,491,584 | [C][C][O][C@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C@@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C] |
CCn1nc(C(=O)N2CC[C@@H](CNC(=O)Cn3cc([N+](=O)[O-])cn3)[C@@H]2c2cccnc2)cc1C | 1,804,420,852 | [C][C][N][N][=C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=N][Ring1][Branch2][C@@H1][Ring2][Ring1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C][C] |
COc1nscc1CN1CCC([C@@H](C)NC(=O)C(C)(C)C)CC1 | 1,394,847,289 | [C][O][C][=N][S][C][=C][Ring1][Branch1][C][N][C][C][C][Branch2][Ring1][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#C] |
Cc1cc(C)n(-c2cccc(NC(=O)C(=O)NC[C@H]3CCC[C@]34NC(=O)N(C)C4=O)c2)n1 | 674,480,901 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring2][N][C][=C][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C@][Ring1][Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][=O][=C][Ring2][Ring1][=Branch2][N][=Ring2][Ring1][#C] |
CO[C@@]1(CNCCCCC2CC2)CCOC1 | 716,365,747 | [C][O][C@@][Branch1][N][C][N][C][C][C][C][C][C][C][Ring1][Ring1][C][C][O][C][Ring1][=C] |
CCc1ccccc1NC1[C@H](C)CN(C(=O)OC(C)(C)C)C[C@H]1C | 1,997,598,481 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@H1][Branch1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][=C][C] |
CCN[C@](CO)(CO[C@@H]1CC[C@@H]2CC[C@H]1C2)C1(Br)CC1 | 2,358,276,468 | [C][C][N][C@][Branch1][Ring1][C][O][Branch1][#C][C][O][C@@H1][C][C][C@@H1][C][C][C@H1][Ring1][#Branch1][C][Ring1][Branch1][C][Branch1][C][Br][C][C][Ring1][Ring2] |
CCN1CCc2cc([C@H](O)C(=O)O)ccc21 | 1,535,709,580 | [C][C][N][C][C][C][=C][C][Branch1][#Branch2][C@H1][Branch1][C][O][C][=Branch1][C][=O][O][=C][C][=C][Ring1][O][Ring1][=C] |
C[C@H](C(=O)N1CC2(CCCN2C(=O)CC2CN(C(=O)OC(C)(C)C)C2)C1)N1C[C@H]2C[C@H]2C1 | 1,847,026,249 | [C][C@H1][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][P][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O][C][Ring2][Ring1][=Branch1][N][C][C@H1][C][C@H1][Ring1][Ring1][C][Ring1][=Branch1] |
CO[C@@H]1CC[C@H]1N[C@H](C)[C@H]1CC[C@@H](N)CC1 | 1,898,084,435 | [C][O][C@@H1][C][C][C@H1][Ring1][Ring2][N][C@H1][Branch1][C][C][C@H1][C][C][C@@H1][Branch1][C][N][C][C][Ring1][#Branch1] |
CCC(CC)NC(=O)c1nnc(N2CC[C@@H](c3cnn(C)c3)C2)n1Cc1cccs1 | 559,107,637 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][Branch2][Ring1][Ring2][N][C][C][C@@H1][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][O][N][Ring1][S][C][C][=C][C][=C][S][Ring1][Branch1] |
COc1ncnc([C@H](F)[C@H]2CCCN2)c1C | 1,992,641,221 | [C][O][C][=N][C][=N][C][Branch1][N][C@H1][Branch1][C][F][C@H1][C][C][C][N][Ring1][Branch1][=C][Ring1][=N][C] |
O=C(O[C@@H]1CON(C(=O)NC2CCCCC2)C1)c1sccc1F | 1,852,769,085 | [O][=C][Branch2][Ring1][Branch2][O][C@@H1][C][O][N][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=C][C][S][C][=C][C][=Ring1][Branch1][F] |
O[C@@H](CNC1CC1)c1c(Br)cccc1Br | 1,930,731,970 | [O][C@@H1][Branch1][Branch2][C][N][C][C][C][Ring1][Ring1][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][Br] |
O=C(NC1(CNC(=O)[C@H]2C[C@H]2C2CCCC2)CC1)C1C=CC=CC=C1 | 1,410,808,732 | [O][=C][Branch2][Ring1][N][N][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][#C][C][C][=C][C][=C][C][=C][Ring1][#Branch1] |
CC(C)(C)OC(=O)N1CCC[C@@H](c2nnc(SC[C@H]3CCc4ccccc4C3)o2)C1 | 795,259,350 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][P][S][C][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][O][Ring1][P][C][Ring2][Ring1][#Branch1] |
Cn1ccc(=O)cc1C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)/C=C/c2cnccn2)C1 | 1,782,618,633 | [C][N][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C@H1][O][C][C][C][C@@][Ring1][=Branch1][Branch1][P][C][N][C][=Branch1][C][=O][/C][=C][/C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring2][Ring1][=Branch1] |
O=C(Nc1ccccn1)[C@H]1CCN(Cc2noc3ccc(F)cc23)C1 | 1,848,683,719 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C@H1][C][C][N][Branch2][Ring1][C][C][C][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][Ring1][S] |
CC(C)(C)[C@@H]1C[C@H](N[C@@H](CCO)C2CC2)CO1 | 2,013,130,218 | [C][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C@H1][Branch1][=N][N][C@@H1][Branch1][Ring2][C][C][O][C][C][C][Ring1][Ring1][C][O][Ring1][=N] |
CN(C(=O)c1csc(-c2ncccn2)n1)c1cc(CNC(=O)OC(C)(C)C)ccn1 | 1,625,892,243 | [C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][O][C][=C][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][Ring1][#C] |
C[C@@H]1[C@@H](N(C)C)CCN1C[C@@H](N)c1ccc(F)c(Br)c1 | 708,223,519 | [C][C@@H1][C@@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][C][N][Ring1][Branch2][C][C@@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2] |
Cc1cc(C(=O)N2CC[C@]3(C2)CN(C(=O)[C@@H]2CC(=O)N(C4CCCC4)C2)CCO3)ccn1 | 1,779,513,103 | [C][C][=C][C][Branch2][Ring2][S][C][=Branch1][C][=O][N][C][C][C@][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][O][C][C][O][Ring2][Ring1][Ring2][=C][C][=N][Ring2][Ring1][#C] |
C=CCC(=O)N1CC[C@]2(C1)CN(C(=O)c1cnoc1COC)CCN2C(=O)OCc1ccccc1 | 1,829,083,261 | [C][=C][C][C][=Branch1][C][=O][N][C][C][C@][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=N][O][C][=Ring1][Branch1][C][O][C][C][C][N][Ring1][P][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@H](C(F)F)N(C)S(=O)(=O)c1ccc(F)c(CCl)c1F | 2,178,788,281 | [C][C@H1][Branch1][=Branch1][C][Branch1][C][F][F][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][Ring1][C][Cl][=C][Ring1][=Branch2][F] |
CC[C@H](C)[C@H](CNC[C@@H]1C[C@]1(C)CO)OC | 1,898,163,892 | [C][C][C@H1][Branch1][C][C][C@H1][Branch1][=C][C][N][C][C@@H1][C][C@][Ring1][Ring1][Branch1][C][C][C][O][O][C] |
C[C@@H](NC(=O)c1cc2c(s1)CCC2)[C@@H](C)NC(=O)C1CC=CC1 | 1,734,702,335 | [C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1] |
c1ccc2sc(CNCCC3CNC3)nc2c1 | 1,997,740,419 | [C][=C][C][=C][S][C][Branch1][O][C][N][C][C][C][C][N][C][Ring1][Ring2][=N][C][Ring1][=N][=C][Ring1][P] |
COc1ccc([C@H](CC(=O)O)NC(=O)Cc2ccc(S(N)(=O)=O)s2)cc1OC | 531,997,558 | [C][O][C][=C][C][=C][Branch2][Ring1][P][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch2][O][C] |
CS(=O)(=O)c1cccc(S(=O)(=O)NCC(=O)N[C@H]2[C@@H]3c4ccccc4CC[C@H]32)c1 | 1,636,718,554 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@H1][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@H1][Ring1][#Branch2][Ring1][O][=C][Ring2][Ring1][=Branch2] |
CC1CCN([C@H](CNC(=O)c2cnc3ccccc3c2C(F)(F)F)c2cccs2)CC1 | 640,227,668 | [C][C][C][C][N][Branch2][Ring2][Branch2][C@H1][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring2][Ring1][=C] |
OCCC1CC(NC[C@H]2CCCCO2)C1 | 1,928,889,708 | [O][C][C][C][C][C][Branch1][O][N][C][C@H1][C][C][C][C][O][Ring1][=Branch1][C][Ring1][N] |
CCOCCN(C)[C@H]1CCN[C@@H](C(F)F)C1 | 1,918,511,255 | [C][C][O][C][C][N][Branch1][C][C][C@H1][C][C][N][C@@H1][Branch1][=Branch1][C][Branch1][C][F][F][C][Ring1][=Branch2] |
CCCn1c(C)c(C)[nH]c1=NC[C@H]1C[C@H](O)C1 | 2,025,484,508 | [C][C][C][N][C][Branch1][C][C][=C][Branch1][C][C][NH1][C][Ring1][#Branch1][=N][C][C@H1][C][C@H1][Branch1][C][O][C][Ring1][Branch1] |
CC(C)OCc1nc([C@H](C)NC(=O)CCC(=O)N2CCN(c3ccccn3)CC2)no1 | 461,382,671 | [C][C][Branch1][C][C][O][C][C][=N][C][Branch2][Ring2][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][=N][O][Ring2][Ring1][#Branch2] |
CCNC(=O)[C@H](C)N(C)[C@H]1COC2(CCC2)C1 | 2,019,330,075 | [C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][C][C][C@H1][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][Branch2] |
O=C(OCCNc1ncccn1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl | 729,796,055 | [O][=C][Branch1][=N][O][C][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Cl] |
CC[C@@H]1C[C@H]1C(=O)N1C[C@@H]2CCC[C@H](C1)N2CCOCC1CCC1 | 1,733,282,843 | [C][C][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][N][Ring1][#Branch1][C][C][O][C][C][C][C][C][Ring1][Ring2] |
N=c1[nH]cc(F)c(=NC[C@H]2CC=CCC2)[nH]1 | 1,981,926,462 | [N][=C][NH1][C][=C][Branch1][C][F][C][=Branch1][O][=N][C][C@H1][C][C][=C][C][C][Ring1][=Branch1][NH1][Ring1][#C] |
CCCN[C@H](CN1CCOCC1)C1(Cl)CC1 | 1,995,080,618 | [C][C][C][N][C@H1][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][Cl][C][C][Ring1][Ring2] |
Cc1cccc2c1OCC[C@@H]2NC(=O)C(=O)Nc1cccnc1Cl | 188,688,030 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl] |
CCCn1nc(Br)nc1[C@@H](NCC)[C@H]1COCC1(C)C | 2,381,926,873 | [C][C][C][N][N][=C][Branch1][C][Br][N][=C][Ring1][=Branch1][C@@H1][Branch1][Ring2][N][C][C][C@H1][C][O][C][C][Ring1][Branch1][Branch1][C][C][C] |
O=[N+]([O-])c1ccc(Sc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3cccn3C3CCCCC3)cc2)cc1 | 224,780,463 | [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring2][P][S][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=S][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C@H1][Ring1][N][C][=C][C][=C][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=N][C][=C][Ring2][Ring2][... |
C#CCNC(=O)CNC[C@]1(C)CN(C(=O)CC2CCOCC2)C[C@H]1C | 1,180,939,948 | [C][#C][C][N][C][=Branch1][C][=O][C][N][C][C@][Branch1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][C][O][C][C][Ring1][=Branch1][C][C@H1][Ring1][#C][C] |
CCCCOCC(=O)N1N[C@H]2CC[C@H]1C21CC1 | 2,021,742,169 | [C][C][C][C][O][C][C][=Branch1][C][=O][N][N][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][C][Ring1][Ring1] |
COc1ccc(NNC(=O)[C@@H](C)S(C)(=O)=O)c([N+](=O)[O-])c1 | 768,331,461 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring1] |
Cc1ccc(CN)c(N2CCO[C@H]3COC[C@H]32)c1 | 2,072,515,526 | [C][C][=C][C][=C][Branch1][Ring1][C][N][C][Branch1][=C][N][C][C][O][C@H1][C][O][C][C@H1][Ring1][Branch1][Ring1][=Branch2][=C][Ring1][P] |
Cn1c(-c2ccoc2)nnc1N1CC[C@H](n2ncc3ccccc32)C1 | 337,922,028 | [C][N][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=N][N][=C][Ring1][#Branch2][N][C][C][C@H1][Branch1][=C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][=C] |
C[C@@H](NCc1cc(Br)nn1C)[C@@](C)(O)c1ccccc1 | 846,041,704 | [C][C@@H1][Branch1][=C][N][C][C][=C][C][Branch1][C][Br][=N][N][Ring1][=Branch1][C][C@@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
N[C@@H](c1ncc2ccccc2n1)[C@@H](O)c1cnn(Cc2ccccc2)c1 | 2,121,501,229 | [N][C@@H1][Branch1][#C][C][=N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C@@H1][Branch1][C][O][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N] |
CCN[C@H](C)[C@@H](C)N1C[C@@H]2[C@@H](C[C@H]2OCC)C1 | 2,298,030,938 | [C][C][N][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][C@@H1][C@@H1][Branch1][Branch2][C][C@H1][Ring1][Ring2][O][C][C][C][Ring1][#Branch2] |
CCCCCCC(=O)N[C@H]1COC(C)(C)[C@H]1N | 2,022,071,164 | [C][C][C][C][C][C][C][=Branch1][C][=O][N][C@H1][C][O][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][#Branch1][N] |
CN(C)[C@@H]1CC[C@H]2CN(C(=O)NCc3noc(-c4cccc(Br)c4)n3)C[C@@H]2C1 | 1,470,665,074 | [C][N][Branch1][C][C][C@@H1][C][C][C@H1][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][=N][O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=N][Ring1][N][C][C@@H1][Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch2] |
C[C@@H](S)C(=O)N1CCCC12CN(C(=O)CCc1ccoc1)C2 | 1,846,371,822 | [C][C@@H1][Branch1][C][S][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][C][=C][O][C][=Ring1][Branch1][C][Ring1][=N] |
CCC(CC)CNC[C@@]1(CC)CCCCN1C(=O)OC(C)(C)C | 381,091,366 | [C][C][C][Branch1][Ring1][C][C][C][N][C][C@@][Branch1][Ring1][C][C][C][C][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |