smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C=CCNC(=O)[C@@H](C)N1CCC(NC(=O)CC(C)(C)C)CC1 | 1,226,059,865 | [C][=C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=C] |
N[C@@H]1CC[C@H]2C[C@@]21C(=O)OCC1CCCC1 | 1,983,927,206 | [N][C@@H1][C][C][C@H1][C][C@@][Ring1][Ring1][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][Branch1] |
CCCN(CCNC(=O)C[C@H]1CCCC[C@@H]1C)C(=O)c1ncc[nH]1 | 1,387,429,237 | [C][C][C][N][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=N][C][=C][NH1][Ring1][Branch1] |
C[C@H](NC(=O)[C@@H](CCS(C)(=O)=O)NS(=O)(=O)/C=C/c1ccccc1)C(F)(F)F | 813,811,006 | [C][C@H1][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
CCNCc1cnc(-c2nnn(C)c2CC)o1 | 1,923,623,633 | [C][C][N][C][C][=C][N][=C][Branch1][=N][C][N][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][O][Ring1][=N] |
Cc1nc(C(=O)N2CCO[C@]3(COCCN(C(=O)c4cc5cc[nH]c5cc4F)C3)C2)co1 | 1,834,210,256 | [C][C][=N][C][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring1][#C][C][O][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][C][=C][NH1][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][F][C][Ring2][Ring1][Ring1][C][Ring2][Ring1][Branch2][=C][O][Ring2][Ring1][#C] |
CC[C@]1(c2ccc(Br)c(C)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 | 587,541,078 | [C][C][C@][Branch1][#C][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][C][=C][Ring1][Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] |
C[C@@H](CNC(=O)c1ocnc1C1CC1)N(C)C(=O)[C@@H]1C[C@H]1C(C)(C)C | 1,450,097,790 | [C][C@@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][O][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][Branch1][C][C][Branch1][C][C][C] |
CC(F)(F)C(=O)NCCC[C@@H]1CCCN1C(=O)C1(CCF)CC1 | 1,355,333,031 | [C][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][N][C][C][C][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Ring2][C][C][F][C][C][Ring1][=Branch1] |
CN1CC[C@@H](COC[C@H]2CCCC(=O)C2)C1 | 2,211,762,422 | [C][N][C][C][C@@H1][Branch1][#C][C][O][C][C@H1][C][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][C][Ring1][#C] |
Cc1cc([C@H](N)CC2(NC(=O)OC(C)(C)C)CC2)cc2ccsc12 | 2,248,570,116 | [C][C][=C][C][Branch2][Ring1][O][C@H1][Branch1][C][N][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][O][=C][C][C][=C][S][C][Ring2][Ring1][#Branch1][=Ring1][Branch1] |
CC(C)COCCNC[C@@H](NC(=O)c1ccccc1O)C(C)(C)C | 1,507,890,297 | [C][C][Branch1][C][C][C][O][C][C][N][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C] |
CCC[C@](C)(CC)C(=O)NC[C@H]1CCN1C(=O)c1cc(Cl)no1 | 1,458,809,415 | [C][C][C][C@][Branch1][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=N][O][Ring1][=Branch1] |
CCOc1ccc(C(=O)NC[C@H](CO)N[C@@H](C)C(N)=O)cn1 | 1,394,587,231 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring1][C][O][N][C@@H1][Branch1][C][C][C][Branch1][C][N][=O][C][=N][Ring2][Ring1][Ring1] |
Cc1nnsc1CN1CC[C@](C)(NC(=O)[C@H](C)C2CCCC2)C1 | 1,380,382,137 | [C][C][N][=N][S][C][=Ring1][Branch1][C][N][C][C][C@][Branch1][C][C][Branch1][P][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][C][C][C][Ring1][Branch1][C][Ring1][S] |
NC[C@H](O)CCOC[C@H]1CC12CCCCC2 | 1,992,231,207 | [N][C][C@H1][Branch1][C][O][C][C][O][C][C@H1][C][C][Ring1][Ring1][C][C][C][C][C][Ring1][=Branch1] |
Cc1ccc(CNC(=O)[C@H](C)N2CCC[C@H](c3ccncn3)C2)cc1 | 613,210,366 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][C][C@H1][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Branch2] |
N[C@@H](c1nccn1C(F)F)[C@H]1C[C@@]12CCOC2 | 2,246,886,057 | [N][C@@H1][Branch1][=N][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F][C@H1][C][C@@][Ring1][Ring1][C][C][O][C][Ring1][Branch1] |
CN[C@H](C1=CCCC1)[C@]1(O)CCN(C(=O)OC(C)(C)C)[C@H]2CC[C@@H]21 | 2,008,441,806 | [C][N][C@H1][Branch1][Branch2][C][=C][C][C][C][Ring1][Branch1][C@][Branch1][C][O][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][C][C][C@@H1][Ring1][Ring2][Ring1][S] |
Cn1cc(NC(=O)c2scnc2Br)c(C2CC2)n1 | 812,685,173 | [C][N][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][Br][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][P] |
CCC(=CC(=O)N1CC[C@H]2CC[C@@H](C1)N2[C@H](C)c1nncn1C)CC | 1,278,303,081 | [C][C][C][=Branch2][Ring1][P][=C][C][=Branch1][C][=O][N][C][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch2][N][Ring1][=Branch1][C@H1][Branch1][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C] |
C[C@@H]1C[C@@H](C(=O)N2CCCC[C@H]2c2ncc[nH]2)N1C(=O)OC(C)(C)C | 1,969,144,441 | [C][C@@H1][C][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=N][C][=C][NH1][Ring1][Branch1][N][Ring1][P][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@]1(CNC(=O)[C@@H]2C[C@H](N)[C@H]3C[C@H]32)CC=CCC1 | 2,047,461,630 | [C][C@][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Branch1][C][N][C@H1][C][C@H1][Ring1][Ring1][Ring1][#Branch1][C][C][=C][C][C][Ring1][P] |
C[C@H](CO)CNC(=O)c1ccc(F)c(O)c1F | 2,063,163,637 | [C][C@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][O][=C][Ring1][Branch2][F] |
CCCCCC(=O)NC[C@@H]1CCN1C(=O)c1noc2c1C[C@H](C)CC2 | 1,534,683,608 | [C][C][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][=N][O][C][=C][Ring1][Branch1][C][C@H1][Branch1][C][C][C][C][Ring1][#Branch1] |
Cn1ncc(CC[C@]2(C)CNC(C)(C)C2)n1 | 1,992,797,825 | [C][N][N][=C][C][Branch2][Ring1][Ring1][C][C][C@][Branch1][C][C][C][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=N][Ring1][#C] |
COC(=O)[C@H](NS(=O)(=O)C[C@@H]1CCC[C@H](C)O1)[C@@H](C)O | 2,364,002,300 | [C][O][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][C][C][C][C@H1][Branch1][C][C][O][Ring1][#Branch1][C@@H1][Branch1][C][C][O] |
CC(C)(C)OC(=O)CCCN1C[C@@H](c2ccccc2)[C@@](F)(CO)C1 | 451,290,534 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][N][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Branch1][C][F][Branch1][Ring1][C][O][C][Ring1][=C] |
CCCN[C@@H](Cc1cnnn1C)P(C)(C)=O | 2,211,801,550 | [C][C][C][N][C@@H1][Branch1][#Branch2][C][C][=C][N][=N][N][Ring1][Branch1][C][P][Branch1][C][C][Branch1][C][C][=O] |
CCN[C@H](C[C@@H]1C[C@H]1OC)[C@](C)(COC)OC | 1,910,321,374 | [C][C][N][C@H1][Branch1][=Branch2][C][C@@H1][C][C@H1][Ring1][Ring1][O][C][C@][Branch1][C][C][Branch1][Ring2][C][O][C][O][C] |
CCC(=O)NC[C@H]1CCC[C@@H]1NC(=O)C(F)F | 1,689,110,826 | [C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][F][F] |
Nc1ccc(F)c(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)c1F | 2,177,844,363 | [N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][O][=C][Ring2][Ring1][C][F] |
COC(=O)c1cnccc1C(=O)OCCOc1c(C)cccc1C | 800,226,976 | [C][O][C][=Branch1][C][=O][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C] |
CC(C)CCN1CC[C@H](NC(=O)CCCCN(C)C)C(C)(C)C1 | 1,700,293,414 | [C][C][Branch1][C][C][C][C][N][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][C] |
CC(C)n1cn[nH]c1=NC[C@H]1CN(Cc2ccccc2)C(C)(C)C1 | 2,215,043,770 | [C][C][Branch1][C][C][N][C][=N][NH1][C][Ring1][Branch1][=N][C][C@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring1][=C] |
C[C@@H](NC(=O)C(C)(C)C)C(=O)N1C[C@@H]2CCC[C@]2(C(F)(F)F)C1 | 899,424,220 | [C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@][Ring1][Branch1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][N] |
COc1cccc(-c2noc([C@@H](C)NC(=O)C3CCC(=O)CC3)n2)c1 | 530,587,677 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#C][C][=N][O][C][Branch2][Ring1][Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][=N][Ring1][P][=C][Ring2][Ring1][#Branch1] |
CN[C@H](C[C@H]1C[C@@H]2CC[C@@H]2C1)Cn1cnnc1 | 2,015,242,763 | [C][N][C@H1][Branch1][=N][C][C@H1][C][C@@H1][C][C][C@@H1][Ring1][Ring2][C][Ring1][#Branch1][C][N][C][=N][N][=C][Ring1][Branch1] |
COCCn1nc(C)c(NC(=O)C(=O)N[C@@H](C)c2nc(Cc3ccccc3)no2)c1C | 533,156,517 | [C][O][C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][N][=C][Ring2][Ring1][#Branch2][C] |
COc1ccc(COc2ccncc2C(=O)N2CC3(CCCN3C(=O)[C@@H](C)O)C2)cc1 | 1,846,171,972 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][S][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][Ring1][=N][C][=C][Ring2][Ring1][=N] |
CCCCn1c(C(=O)Nc2cnn(C[C@@H]3CCCCO3)c2)cc2c(=O)n3ccccc3nc21 | 1,890,824,708 | [C][C][C][C][N][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch2][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][C][=Ring1][N][=C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=Ring1][O][Ring2][Ring1][=N] |
O=C(C1=C(F)CNCC1)N1CC(CC2CC2)C1 | 2,002,608,351 | [O][=C][Branch1][N][C][=C][Branch1][C][F][C][N][C][C][Ring1][#Branch1][N][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][Branch2] |
C[C@@H]1COCCCN1C[C@H](N)[C@@]12CCC[C@@H]1C2 | 2,307,660,465 | [C][C@@H1][C][O][C][C][C][N][Ring1][#Branch1][C][C@H1][Branch1][C][N][C@@][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1] |
CN[C@@H]1CCN(Cc2ccnnc2)[C@H](C)[C@@H]1C | 1,946,486,202 | [C][N][C@@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=N][N][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C@@H1][Ring1][=C][C] |
Cc1ccoc1C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=C/C(=O)NCc1ccccc1)C2 | 1,796,511,164 | [C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][/C][=C][/C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1] |
CC(C)(C)OC(=O)N1CCO[C@H](CCN[C@@]23CC[C@@H]2CN(C(=O)OC(C)(C)C)C3)C1 | 1,903,275,396 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch2][Ring1][=C][C][C][N][C@@][C][C][C@@H1][Ring1][Ring2][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C][C][Ring2][Ring1][#Branch1] |
CCc1ccc(C(=O)N[C@H]2C[C@H](NC(=O)CCCOC)C2)cc1CC | 1,353,554,966 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][O][N][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][N][C][=C][Ring2][Ring1][Branch1][C][C] |
Cc1cncc([C@@H](N)C2(O)CC(C)C2)c1 | 1,929,387,958 | [C][C][=C][N][=C][C][Branch1][P][C@@H1][Branch1][C][N][C][Branch1][C][O][C][C][Branch1][C][C][C][Ring1][=Branch1][=C][Ring1][=C] |
CCCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)[C@H]1CCc2ccccc21 | 1,766,255,882 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][Branch1][=C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=N][N][=C][Ring1][N][N][Branch1][C][C][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] |
CCN1C[C@H](Sc2ccnc(C)c2)[C@H](O)C1 | 1,939,821,823 | [C][C][N][C][C@H1][Branch1][=N][S][C][=C][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1][C@H1][Branch1][C][O][C][Ring1][=C] |
CO[C@@H]1CC[C@](C[C@@H]2C[C@@H]2CF)(OCCN)C1 | 2,252,494,816 | [C][O][C@@H1][C][C][C@][Branch1][=Branch2][C][C@@H1][C][C@@H1][Ring1][Ring1][C][F][Branch1][Branch1][O][C][C][N][C][Ring1][#C] |
CCCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)OCO3)n1 | 1,858,759,358 | [C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][Ring2][Ring1][C] |
CC(C)(C)OC(=O)N1C[C@H](NC(=O)C2(Cc3ccccc3)CC2)CO1 | 1,413,748,288 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][O][Ring2][Ring1][C] |
COc1ccc2c(c1)CCC[C@H]2N[C@H](C)c1ccccc1-n1cccn1 | 177,269,668 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C@H1][Ring1][#Branch1][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1] |
CC/C=C/Cn1c(-c2ccccc2)nnc1N(C)C[C@H](C)C(=O)NC | 1,745,087,319 | [C][C][/C][=C][/C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][O][N][Branch1][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C] |
CO[C@H](C(=O)N(C)CCN(C(=O)C(N)=O)C(C)C)C1CCC1 | 1,338,786,910 | [C][O][C@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][N][=O][C][Branch1][C][C][C][C][C][C][C][Ring1][Ring2] |
C[C@@H]1C[C@@]1(C)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C1(N3CCN(C)CC3)CC1)C2 | 1,780,621,604 | [C][C@@H1][C][C@@][Ring1][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@][C][C][C][O][C@@H1][Ring1][=Branch1][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][#Branch2][C][Ring2][Ring1][=Branch1] |
COc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCc3ccoc3)CC2)cc1 | 753,496,951 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][N] |
CN(Cc1cnsn1)CC12CCC(CC1)O2 | 1,989,458,494 | [C][N][Branch1][=Branch2][C][C][C][=N][S][N][=Ring1][Branch1][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][Ring1][#Branch1] |
Cc1cnc(CN[C@H](C)[C@@H](C)NC(=O)CC(C)(C)CC(F)F)cn1 | 1,440,820,201 | [C][C][=C][N][=C][Branch2][Ring1][=C][C][N][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][F][F][C][=N][Ring2][Ring1][#Branch1] |
O=C(CSC1=Nc2ccccc2C1)NC1CCN(C2CC2)CC1 | 119,248,701 | [O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][N][C][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch2] |
O=C(NC[C@]1(O)CCN(C(=O)C[C@H]2CCCO2)C1)C(F)F | 1,506,761,101 | [O][=C][Branch2][Ring1][O][N][C][C@][Branch1][C][O][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C@H1][C][C][C][O][Ring1][Branch1][C][Ring1][=C][C][Branch1][C][F][F] |
CCCCOCC(=O)N1CCC[C@H](CN(C)C(=O)CC2CCC2)C1 | 1,737,413,735 | [C][C][C][C][O][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][P][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring2][C][Ring1][S] |
Cc1ccc(C(=O)N[C@H](C)CNC(=O)c2cncc(Cl)c2)c(C)c1 | 1,428,707,364 | [C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] |
Cn1cc(N)cc1C(=O)N1CCC[C@H](C2CC2)C1 | 2,051,675,374 | [C][N][C][=C][Branch1][C][N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2] |
CCOC(=O)N1CCC(NC(=O)COC(=O)CNC(=O)c2c(Cl)cccc2[N+](=O)[O-])CC1 | 731,103,116 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][O] |
CCC[C@@H](OCCN)C1CC(OC)C1 | 2,242,356,329 | [C][C][C][C@@H1][Branch1][Branch1][O][C][C][N][C][C][C][Branch1][Ring1][O][C][C][Ring1][=Branch1] |
COCCCN1CC[C@@H]2[C@@H]1CCCN2C(=O)Cc1ccc(C)c(C)c1 | 1,700,018,028 | [C][O][C][C][C][N][C][C][C@@H1][C@@H1][Ring1][Branch1][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2] |
C[C@@H]1C[C@](N)(CC23CCC(CC2)O3)[C@@H](C)O1 | 1,989,378,438 | [C][C@@H1][C][C@][Branch1][C][N][Branch1][#C][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][Ring1][#Branch1][C@@H1][Branch1][C][C][O][Ring1][#C] |
C/C=C/C[C@@H](NC(=O)OC(C)(C)C)[C@@H](NCCC)C1=CCCCC1 | 2,008,125,489 | [C][/C][=C][/C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][Branch1][N][C][C][C][C][=C][C][C][C][C][Ring1][=Branch1] |
C[C@@H]1C[C@H](F)CN1C[C@]12C[C@H]1CC[C@@H]2N | 1,894,029,879 | [C][C@@H1][C][C@H1][Branch1][C][F][C][N][Ring1][=Branch1][C][C@][C][C@H1][Ring1][Ring1][C][C][C@@H1][Ring1][=Branch1][N] |
C[C@@H](F)CN1CCN(CC[C@@H]2CCCN2)CC1 | 2,015,815,128 | [C][C@@H1][Branch1][C][F][C][N][C][C][N][Branch1][#Branch2][C][C][C@@H1][C][C][C][N][Ring1][Branch1][C][C][Ring1][=N] |
CC(F)(F)COCC[C@@](C)(CO)NC1CC1 | 703,599,479 | [C][C][Branch1][C][F][Branch1][C][F][C][O][C][C][C@@][Branch1][C][C][Branch1][Ring1][C][O][N][C][C][C][Ring1][Ring1] |
C[C@H]1CN(C(=O)OC(C)(C)C)[C@H]1C(=O)N1C[C@@H](O)[C@H](O)C1 | 2,297,112,224 | [C][C@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Ring1][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Ring1][#Branch1] |
O=C(O)[C@]1(CCC[C@H]2CCCO2)CCCNC1 | 87,266,353 | [O][=C][Branch1][C][O][C@][Branch1][O][C][C][C][C@H1][C][C][C][O][Ring1][Branch1][C][C][C][N][C][Ring1][=C] |
CC[C@H]1C[C@H](C)CN1c1nnc([C@H]2OCC[C@H]2COC)n1CCOc1ncccc1F | 1,765,074,363 | [C][C][C@H1][C][C@H1][Branch1][C][C][C][N][Ring1][=Branch1][C][=N][N][=C][Branch1][O][C@H1][O][C][C][C@H1][Ring1][Branch1][C][O][C][N][Ring1][=N][C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][F] |
NC(=S)c1cncc(S(=O)(=O)N[C@@H]2COCC[C@@H]2O)c1 | 710,925,581 | [N][C][=Branch1][C][=S][C][=C][N][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][C][O][C][C][C@@H1][Ring1][=Branch1][O][=C][Ring1][P] |
C[C@@H]1Cc2ccccc2[C@]1(O)c1ccncn1 | 2,013,084,780 | [C][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring1][=Branch2][Branch1][C][O][C][=C][C][=N][C][=N][Ring1][=Branch1] |
CC[C@@H]1C[C@H](N[C@@H](C)c2ccc(C)s2)CN1Cc1ccccc1 | 1,937,125,509 | [C][C][C@@H1][C][C@H1][Branch1][S][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][N][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COc1ccc([C@H](NC(=O)Nc2cccc(Oc3ccncc3)c2)c2ccccc2)cc1 | 601,863,918 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=C] |
CC1=CCN([C@H](CN)c2ccn(C3CC3)n2)C1 | 2,020,993,272 | [C][C][=C][C][N][Branch2][Ring1][Ring2][C@H1][Branch1][Ring1][C][N][C][C][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=Ring1][Branch2][C][Ring1][S] |
N[C@]1(C(F)(F)F)C[C@@H]1c1ccns1 | 1,884,067,233 | [N][C@][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C@@H1][Ring1][#Branch1][C][=C][C][=N][S][Ring1][Branch1] |
Cc1cc(C(=O)N[C@@H](C)CCN[C@@H](C)c2nc(C(C)C)no2)c(C)[nH]1 | 1,367,633,662 | [C][C][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][N][C@@H1][Branch1][C][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][O][Ring1][Branch2][=C][Branch1][C][C][NH1][Ring2][Ring1][Branch2] |
C[C@H](O)c1cn(C[C@@H]2C[C@H]3[C@@H](C2)C3(F)F)nn1 | 905,839,808 | [C][C@H1][Branch1][C][O][C][=C][N][Branch2][Ring1][C][C][C@@H1][C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Branch1][C][F][F][N][=N][Ring1][=C] |
CC(C)[C@@H](NC(=O)C1CCNCC1)c1cc[nH]c1 | 83,886,677 | [C][C][Branch1][C][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][N][C][C][Ring1][=Branch1][C][C][=C][NH1][C][=Ring1][Branch1] |
C[C@@H](NC(=O)NC1([C@@H](C)O)CC1)C(F)(F)F | 667,272,843 | [C][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
Cc1ncn(C)c1COC[C@@H]1CC2(CC2)CN1 | 2,014,882,482 | [C][C][N][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][O][C][C@@H1][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][N][Ring1][#Branch1] |
CC(C)(O)CNc1cccc(N2CCCC2=O)c1 | 2,042,386,877 | [C][C][Branch1][C][C][Branch1][C][O][C][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N] |
CCOC(=O)c1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3ccc(O)nc3)CC2)c1 | 506,806,014 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][N][=C][Ring1][#Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][#Branch2] |
CC1(C(=N)NO)CN(CCC(F)(F)F)C1 | 1,961,490,615 | [C][C][Branch1][#Branch1][C][=Branch1][C][=N][N][O][C][N][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=C] |
CCn1ncn(NC(=O)[C@@H]2OCCO[C@@H]2C(F)(F)F)c1=O | 868,543,445 | [C][C][N][N][=C][N][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][O][C][C][O][C@@H1][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][C][=O] |
CC(C)(C)N1C[C@@H](O)[C@@H](c2ccccn2)C1 | 1,939,820,374 | [C][C][Branch1][C][C][Branch1][C][C][N][C][C@@H1][Branch1][C][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N] |
CCC[C@H](C)C(=O)NC1(CNC(=O)Cn2ccc(C)n2)CCCCC1 | 1,395,229,822 | [C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][C][C][=N][Ring1][=Branch1][C][C][C][C][C][Ring1][P] |
COC(=O)CN(Cc1ccccc1)C(=O)CCNc1ccccc1C | 58,550,084 | [C][O][C][=Branch1][C][=O][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C] |
CN[C@H]1C[C@@H](C(C)C)N(Cc2cncs2)C1 | 1,936,682,166 | [C][N][C@H1][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch1][=Branch2][C][C][=C][N][=C][S][Ring1][Branch1][C][Ring1][=C] |
COC(=O)c1cnc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1C | 1,539,164,084 | [C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][C] |
CCN(Cc1cnn(C)c1)c1nnc(C(=O)NC(C)C)n1[C@H]1C[C@H](c2cccc(F)c2)C1 | 1,615,503,604 | [C][C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=N][N][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][Ring1][O][C@H1][C][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][O] |
NC[C@@]12CC[C@@H](CN(C(=O)c3ccc[nH]3)C1)C2 | 1,875,555,127 | [N][C][C@@][C][C][C@@H1][Branch2][Ring1][Ring1][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][Ring1][=C][C][Ring1][#C] |
N[C@H]1C[C@@H]2CC[C@H](C1)N2C[C@@H]1CC2(CC2)CO1 | 2,001,608,709 | [N][C@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C@@H1][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][O][Ring1][#Branch1] |
CCN1CCC[C@@H]([C@H](C)NCCC2COC2)C1 | 2,002,311,954 | [C][C][N][C][C][C][C@@H1][Branch1][=C][C@H1][Branch1][C][C][N][C][C][C][C][O][C][Ring1][Ring2][C][Ring1][#C] |