smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CN[C@H]1CCN(C(=O)[C@H]2C[C@@H]3CC[C@@H]3C2)C1 | 1,988,218,888 | [C][N][C@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C@H1][C][C@@H1][C][C][C@@H1][Ring1][Ring2][C][Ring1][#Branch1][C][Ring1][=C] |
CCOC1([C@H](O)C2(CN)CC(C)C2)CC1 | 1,934,972,955 | [C][C][O][C][Branch2][Ring1][C][C@H1][Branch1][C][O][C][Branch1][Ring1][C][N][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][Ring1][N] |
O=S(=O)(Cc1cccc(CBr)c1)N1CC[C@@H]2CC[C@@H]21 | 2,123,199,798 | [O][=S][=Branch1][C][=O][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][C][Br][=C][Ring1][Branch2][N][C][C][C@@H1][C][C][C@@H1][Ring1][Ring2][Ring1][#Branch1] |
COC1([C@H](C)NCCc2nc(C(F)(F)F)cs2)CCOCC1 | 453,124,999 | [C][O][C][Branch2][Ring1][=Branch2][C@H1][Branch1][C][C][N][C][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][S][Ring1][=Branch2][C][C][O][C][C][Ring2][Ring1][Ring2] |
COCc1nc2n(n1)C[C@H](NC(=O)N1CCN(C(=O)Cc3ccccc3Cl)CC1)CC2 | 466,926,202 | [C][O][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][S][C][C][Ring2][Ring1][#Branch2] |
C[C@@H]1C[C@H](c2nc(CN)cs2)CCO1 | 1,955,684,060 | [C][C@@H1][C][C@H1][Branch1][N][C][=N][C][Branch1][Ring1][C][N][=C][S][Ring1][#Branch1][C][C][O][Ring1][=N] |
C[C@@H](CC(=O)c1cnccn1)[C@H]1CCCNC1 | 226,726,770 | [C][C@@H1][Branch1][=C][C][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C@H1][C][C][C][N][C][Ring1][=Branch1] |
CN[C@@H](c1occc1C)c1nnc2n1CCOC2 | 701,558,102 | [C][N][C@@H1][Branch1][=Branch2][C][O][C][=C][C][=Ring1][Branch1][C][C][=N][N][=C][N][Ring1][Branch1][C][C][O][C][Ring1][=Branch1] |
Cc1cc(C)c([C@@H](N)[C@H](CCC(C)C)NC(=O)OC(C)(C)C)s1 | 2,210,549,534 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=N][C@@H1][Branch1][C][N][C@H1][Branch1][Branch2][C][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][S][Ring2][Ring1][=Branch1] |
Cc1ccc(CC(=O)N2CCO[C@@]3(COCCN(C(=O)c4c(C)n[nH]c4C)C3)C2)cc1C | 1,832,400,519 | [C][C][=C][C][=C][Branch2][Ring2][O][C][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][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][C][Ring1][S][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=C][C] |
NC(=O)NC1CC(N[C@H]2CCC23CCCC3)C1 | 1,947,366,620 | [N][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][N][C@H1][C][C][C][Ring1][Ring2][C][C][C][C][Ring1][Branch1][C][Ring1][=N] |
CCN(CC)[C@H](C)CNC(=O)NC[C@H](O)CS(C)(=O)=O | 914,068,712 | [C][C][N][Branch1][Ring1][C][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][S][Branch1][C][C][=Branch1][C][=O][=O] |
CC(=O)N1CCCCC[C@@H](NCCCF)C1 | 1,689,253,652 | [C][C][=Branch1][C][=O][N][C][C][C][C][C][C@@H1][Branch1][=Branch1][N][C][C][C][F][C][Ring1][=N] |
Cc1ccc(OCCN2CC[C@@H](F)C2=O)cc1 | 2,301,870,516 | [C][C][=C][C][=C][Branch1][#C][O][C][C][N][C][C][C@@H1][Branch1][C][F][C][Ring1][=Branch1][=O][C][=C][Ring1][S] |
CC1(CN2CC[C@H](CO)C23CCC3)COC1 | 1,988,770,701 | [C][C][Branch2][Ring1][C][C][N][C][C][C@H1][Branch1][Ring1][C][O][C][Ring1][#Branch1][C][C][C][Ring1][Ring2][C][O][C][Ring1][#C] |
CCCCC[C@@H](N)CC1CCC(CNC(=O)OC(C)(C)C)CC1 | 1,988,699,757 | [C][C][C][C][C][C@@H1][Branch1][C][N][C][C][C][C][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#C] |
CC[C@H]1COCCN1Cc1ccc(Br)cc1C(N)=S | 389,222,076 | [C][C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][C][N][=S] |
CCC(=O)N[C@@H](C)C(=O)N1CC[C@@H](N(C)C(=O)c2ncc[nH]2)C1 | 1,491,974,593 | [C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][S][N][Branch1][C][C][C][=Branch1][C][=O][C][=N][C][=C][NH1][Ring1][Branch1][C][Ring1][=C] |
O=C(NC[C@@H](O)c1c(F)cccc1Cl)[C@H]1CC(=O)N(c2ccc(Cl)c(F)c2)C1 | 1,465,864,817 | [O][=C][Branch2][Ring1][Ring1][N][C][C@@H1][Branch1][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C@H1][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][=C] |
Cc1cnsc1C(=O)N1CCCC(=O)[C@H]1C | 1,963,869,652 | [C][C][C][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][C@H1][Ring1][#Branch1][C] |
CNC[C@@H](O)c1cnc2ccccc2c1 | 71,494,373 | [C][N][C][C@@H1][Branch1][C][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] |
CCC(=O)N1CC[C@H](CNC(=O)Cn2ncn(C)c2=O)[C@H](C)C1 | 1,384,702,479 | [C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][N][N][=C][N][Branch1][C][C][C][Ring1][=Branch1][=O][C@H1][Branch1][C][C][C][Ring2][Ring1][Ring1] |
N[C@H](CC1CC1)C(=O)Nc1cnccc1Cl | 304,417,061 | [N][C@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][Ring1][=Branch1][Cl] |
COc1ncccc1CN[C@@H](C)CNC(=O)[C@H]1CCC=CCCC1 | 1,266,947,810 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][=C][C][C][C][Ring1][Branch2] |
CCCOc1cc(N)cc(N2CC[C@@H]2C(N)=O)c1 | 2,028,929,280 | [C][C][C][O][C][=C][C][Branch1][C][N][=C][C][Branch1][N][N][C][C][C@@H1][Ring1][Ring2][C][Branch1][C][N][=O][=C][Ring1][=C] |
C[C@@H](c1ccccc1)N1CC[C@H](NC(=O)c2cccc3ccnn23)C1 | 2,065,212,066 | [C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][Ring1][P] |
CN[C@H](CC1(C(C)C)CCC1)c1ncc(Br)cc1C | 2,269,740,807 | [C][N][C@H1][Branch1][#C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][C][=N][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C] |
CO[C@H](C)C(=O)N[C@@H](CO)CNC(=O)Cc1ncccc1F | 1,412,952,960 | [C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][C][=N][C][=C][C][=C][Ring1][=Branch1][F] |
CCNC[C@H]1C[C@H]1COCCOC(F)(F)F | 2,242,792,627 | [C][C][N][C][C@H1][C][C@H1][Ring1][Ring1][C][O][C][C][O][C][Branch1][C][F][Branch1][C][F][F] |
CS(=O)(=O)[C@@H]1CCCCN(c2nnc(Cc3ccsc3)n2C[C@@H]2CCSC2)C1 | 1,316,335,403 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][C][C][N][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][Ring1][O][C][C@@H1][C][C][S][C][Ring1][Branch1][C][Ring2][Ring1][Branch2] |
O=C(NC[C@@H](F)C1CCCC1)[C@]12CNC[C@@H]1C2 | 2,216,350,480 | [O][=C][Branch1][=C][N][C][C@@H1][Branch1][C][F][C][C][C][C][C][Ring1][Branch1][C@][C][N][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1] |
Cc1cc(C(=O)N(C)[C@H](C)CNC[C@@H](O)c2ccc(F)cc2)c(C)[nH]1 | 1,392,105,313 | [C][C][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Branch1][C][C][NH1][Ring2][Ring1][Branch2] |
Cc1cc(C(=O)[C@]2(O)C[C@H](C)[C@H]2C)cnn1 | 1,987,239,415 | [C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][C@][Branch1][C][O][C][C@H1][Branch1][C][C][C@H1][Ring1][=Branch1][C][=C][N][=N][Ring1][#C] |
CCCOc1nc(N(CC)OC)ccc1N | 304,331,088 | [C][C][C][O][C][=N][C][Branch1][Branch2][N][Branch1][Ring1][C][C][O][C][=C][C][=C][Ring1][O][N] |
Cc1ncn(C)c1[C@@H]1NC[C@H](C(C)C)CO1 | 1,988,143,232 | [C][C][N][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C@@H1][N][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][O][Ring1][=Branch2] |
CC(C)OCCCC(=O)[C@@H]1OCCOC1(C)C | 2,013,734,902 | [C][C][Branch1][C][C][O][C][C][C][C][=Branch1][C][=O][C@@H1][O][C][C][O][C][Ring1][=Branch1][Branch1][C][C][C] |
C=C/C=C\CCNC(=O)[C@@H](c1ccccc1)c1ccc(Cl)cc1 | 1,133,049,071 | [C][=C][/C][=C][\C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
CCCC1(OC(=O)N(C)CC)CNC1 | 1,884,401,507 | [C][C][C][C][Branch1][N][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][C][Ring1][O] |
CC1(C)CO[C@H](CO[C@H]2CCSC2)CN1 | 1,960,627,753 | [C][C][Branch1][C][C][C][O][C@H1][Branch1][#Branch2][C][O][C@H1][C][C][S][C][Ring1][Branch1][C][N][Ring1][=C] |
CC[C@@H](N)CN(C)c1cncn1C(C)C | 1,961,889,709 | [C][C][C@@H1][Branch1][C][N][C][N][Branch1][C][C][C][=C][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C] |
CN(CC[C@@H]1CCN1)C[C@@H]1CC12CCOCC2 | 2,021,193,733 | [C][N][Branch1][=Branch2][C][C][C@@H1][C][C][N][Ring1][Ring2][C][C@@H1][C][C][Ring1][Ring1][C][C][O][C][C][Ring1][=Branch1] |
C[C@H](NC(=O)c1ccc(CO)o1)c1cnn(Cc2ccccc2)c1 | 1,971,023,686 | [C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][O][O][Ring1][#Branch1][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N] |
COc1ccc(OCCNC(=O)COc2cccc3c2C(=O)N(c2ccccc2)C3=O)cc1 | 1,865,843,000 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][O][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O][C][=C][Ring2][Ring1][#C] |
CC[C@@](C)(COC[C@H](C)CNCCOC)OC | 2,023,843,511 | [C][C][C@@][Branch1][C][C][Branch1][=C][C][O][C][C@H1][Branch1][C][C][C][N][C][C][O][C][O][C] |
COCCC[C@H](N)C(=O)Cc1ccccc1C | 226,713,727 | [C][O][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C] |
C[C@@](O)(CN1C(=O)NC2(CCCC2)C1=O)C(=O)OCC(=O)NC1(c2ccccc2)CCC1 | 789,108,037 | [C][C@@][Branch1][C][O][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][=O][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2] |
CCCNC(=O)CCNC[C@H]1C=CCC1 | 1,932,622,933 | [C][C][C][N][C][=Branch1][C][=O][C][C][N][C][C@H1][C][=C][C][C][Ring1][Branch1] |
Cc1cc(C(=O)NC[C@@H](CO)NCc2ccc(C3CC3)cc2)c(C)o1 | 1,410,569,378 | [C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Ring1][C][O][N][C][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][=Branch2][=C][Branch1][C][C][O][Ring2][Ring1][Branch2] |
CC(C)(C)OC(=O)N1CC([C@H](O)C(=O)c2sccc2Cl)C1 | 1,919,164,864 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][Branch1][P][C@H1][Branch1][C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Cl][C][Ring1][=C] |
COC(=O)C=C1SCC(=O)N1CC(=O)NC[C@H]1CCCO1 | 2,040,464,585 | [C][O][C][=Branch1][C][=O][C][=C][S][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][O][Ring1][Branch1] |
COCCCCC(=O)N[C@H]1CCCN(C(=O)c2cccc(C)c2C)C1 | 1,351,135,621 | [C][O][C][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring1][S] |
C=CCOCC(=O)N[C@@H]1CN(Cc2ncc(C(C)(C)C)o2)C[C@H]1O | 1,191,755,550 | [C][=C][C][O][C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch2][Ring1][Ring1][C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=Branch2][C][C@H1][Ring1][#C][O] |
Cc1coc(C(=O)NCC2(O)CN(C(=O)c3cc(C#N)c[nH]3)C2)c1 | 1,045,042,567 | [C][C][=C][O][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][NH1][Ring1][#Branch1][C][Ring1][=C][=C][Ring2][Ring1][#Branch1] |
CCc1cccc(CC(=O)NCCCNC(=O)[C@@H]2C[C@@]2(C)CC)c1 | 1,522,948,544 | [C][C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@@][Ring1][Ring1][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1] |
C[C@@H](CN(C)C(=O)[C@H]1CC12CC2)NC(=O)c1cc[nH]c1C1CCC1 | 1,405,191,726 | [C][C@@H1][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][C][C][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=Ring1][Branch1][C][C][C][C][Ring1][Ring2] |
CCc1ccnc(C(=O)N2CCOC[C@]3(CN(C(=O)c4ccnc(OC)c4)CCO3)C2)c1 | 1,837,976,736 | [C][C][C][=C][C][=N][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][C][O][C][C@][Branch2][Ring1][#Branch2][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][C][O][Ring1][S][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][=C] |
O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cccc(Oc2nccs2)c1 | 605,614,718 | [O][=C][Branch2][Ring1][N][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=Branch2][O][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][N] |
C#CCCCC(=O)N1CC[C@@H](NC(=O)c2n[nH]cc2C)C[C@@H]1C | 1,074,971,032 | [C][#C][C][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C@@H1][Ring1][#C][C] |
C[C@@H]1CC(=O)N(CC2CCC(F)CC2)C[C@H]1N | 1,944,536,179 | [C][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][C][C][C][Branch1][C][F][C][C][Ring1][#Branch1][C][C@H1][Ring1][#C][N] |
C[C@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cnc(Cl)nc1)c1ccc(O)cc1 | 1,792,369,992 | [C][C@H1][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] |
C[C@H]1C[C@H](c2cccnc2)N(C(=O)NC2CC(C)(C)CC(C)(C)C2)C1 | 1,564,471,450 | [C][C@H1][C][C@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2][C][Ring2][Ring1][Branch2] |
O=C(O)c1cc(Br)c(Nc2ccc3ccccc3c2)o1 | 822,047,835 | [O][=C][Branch1][C][O][C][=C][C][Branch1][C][Br][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][Ring1][P] |
CC(C)CN1C[C@@H]2CN(c3nnc(C(=O)NC(C)C)n3CCC3(O)CCC3)CCN2C1=O | 1,692,417,540 | [C][C][Branch1][C][C][C][N][C][C@@H1][C][N][Branch2][Ring1][#C][C][=N][N][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][Ring1][O][C][C][C][Branch1][C][O][C][C][C][Ring1][Branch1][C][C][N][Ring2][Ring1][Branch2][C][Ring2][Ring1][O][=O] |
CC(=O)N[C@H](CC(=O)NCC/C=C/Br)c1cccs1 | 2,114,285,938 | [C][C][=Branch1][C][=O][N][C@H1][Branch1][N][C][C][=Branch1][C][=O][N][C][C][/C][=C][/Br][C][=C][C][=C][S][Ring1][Branch1] |
COC1CC(CC[C@H](O)[C@@H]2C[C@]23C[C@@H]3NC(=O)OC(C)(C)C)C1 | 2,243,541,150 | [C][O][C][C][C][Branch2][Ring1][=C][C][C][C@H1][Branch1][C][O][C@@H1][C][C@][Ring1][Ring1][C][C@@H1][Ring1][Ring1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][Branch1] |
CC(C)(CN1CCCC1)NCc1nc(O)c2c3c(sc2n1)CCC3 | 650,343,126 | [C][C][Branch1][C][C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][N][C][C][=N][C][Branch1][C][O][=C][C][=C][Branch1][Branch2][S][C][Ring1][Branch1][=N][Ring1][#Branch2][C][C][C][Ring1][Branch2] |
C[C@H]1N(C(=O)OC(C)(C)C)CC[C@@]1(NCC(C)(C)CCF)C(=O)O | 2,305,988,936 | [C][C@H1][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C@@][Ring1][N][Branch1][=N][N][C][C][Branch1][C][C][Branch1][C][C][C][C][F][C][=Branch1][C][=O][O] |
Cc1noc(C2CCN(C(=O)c3c(O)cnc4ccccc34)CC2)n1 | 176,549,288 | [C][C][=N][O][C][Branch2][Ring2][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][Branch2] |
COC[C@@H]1C[C@H]1CN(C)[C@H](CN)c1cc(Br)ccc1C | 2,189,954,142 | [C][O][C][C@@H1][C][C@H1][Ring1][Ring1][C][N][Branch1][C][C][C@H1][Branch1][Ring1][C][N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C] |
CNC(=O)[C@H]1CN(c2nnc(C3CCCC3)n2CCCO[C@H](C)c2ccccc2)CCO1 | 1,729,684,155 | [C][N][C][=Branch1][C][=O][C@H1][C][N][Branch2][Ring1][P][C][=N][N][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][Ring1][#Branch2][C][C][C][O][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring2][Ring1][N] |
CC(C)NC(=O)c1nnc(N2CCS[C@@H](C)C2)n1CC(=O)NCCc1ccccc1 | 1,692,547,840 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][Branch1][N][N][C][C][S][C@@H1][Branch1][C][C][C][Ring1][#Branch1][N][Ring1][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COc1ccccc1N1CC[C@@H](NC(=O)C(=O)N[C@H](C)c2nnc3n2CCCCC3)C1=O | 572,519,031 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][#Branch1][=O] |
C[C@@H](NC(=O)C1(C(=O)O)CCCC1)C1(F)CC1 | 1,971,975,053 | [C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][Ring1][Branch2][C][Branch1][C][F][C][C][Ring1][Ring2] |
CC(C)(C)OC(=O)NC1CC(N)(Cc2ccc3c(c2)COCC3)C1 | 1,949,150,969 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][C][N][Branch2][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][C][Ring1][#Branch1][C][Ring1][S] |
Cc1ncoc1COC(=O)[C@H]1C[C@]12CCOC2 | 814,099,096 | [C][C][N][=C][O][C][=Ring1][Branch1][C][O][C][=Branch1][C][=O][C@H1][C][C@][Ring1][Ring1][C][C][O][C][Ring1][Branch1] |
NC1(CNC2CC3(COC3)C2)CCCCC1 | 1,985,547,389 | [N][C][Branch1][S][C][N][C][C][C][Branch1][=Branch1][C][O][C][Ring1][Ring2][C][Ring1][#Branch1][C][C][C][C][C][Ring1][#C] |
Cc1cn2c([C@@H](N)[C@H]3C=CCN3)c(C)nc2s1 | 2,000,266,906 | [C][C][=C][N][C][Branch1][N][C@@H1][Branch1][C][N][C@H1][C][=C][C][N][Ring1][Branch1][=C][Branch1][C][C][N][=C][Ring1][=N][S][Ring1][S] |
CC1(C)C[C@H](O)C[C@H](N[C@@H]2CC[C@H](NC(=O)OC(C)(C)C)C2)C1 | 693,839,361 | [C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C][C@H1][Branch2][Ring1][=Branch2][N][C@@H1][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][C][Ring2][Ring1][=Branch1] |
C=CCNC(=O)[C@@H](C)N[C@@H]1CN(C(=O)COC(C)(C)C)C[C@H]1C | 1,214,478,322 | [C][=C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C@@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][=N][C] |
O=C(c1csc(-c2ccco2)n1)N1CC[C@H](CCNCCF)C1 | 1,569,999,041 | [O][=C][Branch1][P][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][#Branch2][N][C][C][C@H1][Branch1][#Branch1][C][C][N][C][C][F][C][Ring1][O] |
O=C(NC[C@H]1CCN(C(=O)CCn2ccnn2)[C@H]1c1cccnc1)c1[nH]nc2ncccc12 | 1,808,116,853 | [O][=C][Branch2][Ring1][P][N][C][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][N][C][=C][N][=N][Ring1][Branch1][C@H1][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][NH1][N][=C][N][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1] |
CC(C)C(N[C@H](C)c1ccc(I)cc1)C(C)C | 1,942,791,320 | [C][C][Branch1][C][C][C][Branch1][P][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][Branch1][C][C][C] |
Cn1c(=O)c2cc(NC(=O)N3Cc4ccc(Br)cc4C3)cnc2n(C)c1=O | 765,138,009 | [C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][#Branch2][=C][N][=C][Ring2][Ring1][Ring1][N][Branch1][C][C][C][Ring2][Ring1][=Branch2][=O] |
Cc1nc(CC(=O)NCc2nc(C)c3ccccc3n2)sc1C | 1,318,315,546 | [C][C][N][=C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][S][C][=Ring2][Ring1][Branch1][C] |
C[C@@H](OC[C@@H]1CCCCO1)C(=O)N1CCc2cc(F)c(F)cc21 | 345,820,003 | [C][C@@H1][Branch1][O][O][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Ring1][O] |
C[C@@H]1C[C@]1(C)C[C@H](O)CCN(Cc1ccccc1)C(=O)OC(C)(C)C | 1,880,368,477 | [C][C@@H1][C][C@][Ring1][Ring1][Branch1][C][C][C][C@H1][Branch1][C][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CN(C[C@@]1(Cl)CC1(C)C)[C@H]1CCCNC1=O | 2,211,998,277 | [C][N][Branch1][=C][C][C@@][Branch1][C][Cl][C][C][Ring1][Ring2][Branch1][C][C][C][C@H1][C][C][C][N][C][Ring1][=Branch1][=O] |
CCn1nc(C)cc1C[C@@](C)(F)COCCN | 395,552,416 | [C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C@@][Branch1][C][C][Branch1][C][F][C][O][C][C][N] |
CCCNC[C@@]1(NC(=O)c2ccc3nnn(C)c3c2)CCCC[C@@H]1C | 1,495,327,047 | [C][C][C][N][C][C@@][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=N][N][Branch1][C][C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][C][C][C@@H1][Ring2][Ring1][Ring1][C] |
C[C@@]1(C#N)CCCN(C(=O)C(=O)N2CCN(C[C@@H]3CCCO3)CC2)C1 | 1,117,878,909 | [C][C@@][Branch1][Ring1][C][#N][C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][N][C][Ring2][Ring1][Branch2] |
CN1C[C@@H](NCCN2CCS(=O)(=O)CC2)CCCC1=O | 2,188,496,969 | [C][N][C][C@@H1][Branch2][Ring1][C][N][C][C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][C][C][C][C][Ring2][Ring1][C][=O] |
CO[C@@H](C(=O)c1ncco1)C1CCOCC1 | 1,939,053,711 | [C][O][C@@H1][Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][O][Ring1][Branch1][C][C][C][O][C][C][Ring1][=Branch1] |
CC[C@@](NC(=O)OC(C)(C)C)(C(=O)NCc1n[nH]cc1Br)C(F)(F)F | 2,060,643,929 | [C][C][C@@][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=C][Ring1][Branch1][Br][C][Branch1][C][F][Branch1][C][F][F] |
CC(=O)CCCC(=O)N1C[C@@H](O)[C@H](NC(=O)c2nonc2C)C1 | 1,384,731,345 | [C][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=N][O][N][=C][Ring1][Branch1][C][C][Ring1][#C] |
Cc1nn(C)cc1NC(=O)Nc1nnc(Cc2ccccc2F)s1 | 172,638,171 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][Ring1][=N] |
CCN(C[C@@H](O)C(F)(F)F)C(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2 | 547,660,134 | [C][C][N][Branch1][=C][C][C@@H1][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][/C][=Branch1][=Branch2][=C][/C][=C][C][=C][S][Ring1][Branch1][C][C][Ring2][Ring1][C] |
CN(Cc1ccncc1F)[C@H](CN)c1sncc1Br | 2,138,226,570 | [C][N][Branch1][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][F][C@H1][Branch1][Ring1][C][N][C][S][N][=C][C][=Ring1][Branch1][Br] |
CC(C)[C@H](C)[C@H](C)C(=O)C[C@H]1CN(C(=O)OC(C)(C)C)CC12CC2 | 2,301,826,695 | [C][C][Branch1][C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][C][C@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N][C][C][Ring1][Ring1] |
CCC(CC)([C@H](C[C@@H]1C[C@@H]1F)NN)N(C)C | 1,896,371,176 | [C][C][C][Branch1][Ring1][C][C][Branch1][=N][C@H1][Branch1][Branch2][C][C@@H1][C][C@@H1][Ring1][Ring1][F][N][N][N][Branch1][C][C][C] |
C[C@@H](CO)NN=Cc1c[nH]nc1-c1ccc2c(c1)OCCO2 | 749,817,746 | [C][C@@H1][Branch1][Ring1][C][O][N][N][=C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] |