smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
O=C(C(=O)N1CC2(CCCN2C(=O)CCNC(=O)c2ccc[nH]2)C1)c1ccc(Cl)cc1 | 1,842,014,447 | [O][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][=Branch2][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
COc1cc(OC)cc(N2CCCN(C(=O)/C=C\C3CC3)CC2)c1 | 492,141,218 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][#Branch1][N][C][C][C][N][Branch1][N][C][=Branch1][C][=O][/C][=C][\C][C][C][Ring1][Ring1][C][C][Ring1][=C][=C][Ring2][Ring1][=Branch1] |
C[C@]1(CNCC[C@]23CCC[C@@H]2C3)COC[C@@H]1N | 2,011,007,128 | [C][C@][Branch1][#C][C][N][C][C][C@][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1][C][O][C][C@@H1][Ring1][#C][N] |
CO[C@@H](CC(C)C)C(=O)N(C)CCCNc1cncc(C#N)n1 | 1,109,607,493 | [C][O][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][C][=C][N][=C][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2] |
CC/C(C)=C/C(=O)N[C@@H](CNC(=O)c1cncnc1CC)C(C)(C)C | 1,701,881,654 | [C][C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][N][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][C][=C][N][=C][N][=C][Ring1][=Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C] |
Cc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4cc(O)cc([N+](=O)[O-])c4)C3)C2)c(O)c1 | 1,840,670,928 | [C][C][=C][C][=C][Branch2][Branch1][Ring1][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring2][Ring1][C][O][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1][C][Ring2][Ring1][Branch2][C][Bran... |
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1Br)C(=O)N1CCCC(=O)C1 | 2,229,130,025 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1] |
CC[C@@]1(C)[C@@H](OCC(C)(C)OC)C[C@H]1N | 382,159,683 | [C][C][C@@][Branch1][C][C][C@@H1][Branch1][N][O][C][C][Branch1][C][C][Branch1][C][C][O][C][C][C@H1][Ring1][N][N] |
CN1CCCN(Cc2cccc3c2NCC3)CC1 | 130,475,234 | [C][N][C][C][C][N][Branch1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Ring1][Branch1][C][C][Ring1][P] |
CC(C)Cn1nccc1C(=O)N1CCC[C@@H](C)[C@H]1CNCCCF | 1,715,383,271 | [C][C][Branch1][C][C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][C][C][C@H1][Ring1][#Branch1][C][N][C][C][C][F] |
NC[C@H](c1sc(Cl)cc1Br)N1C[C@@H]2C[C@H](C1)O2 | 2,250,729,175 | [N][C][C@H1][Branch1][N][C][S][C][Branch1][C][Cl][=C][C][=Ring1][=Branch1][Br][N][C][C@@H1][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][O][Ring1][Branch1] |
C[C@H]([C@@H](C)S(C)(=O)=O)N(C)c1nnc(C(=O)N2CCCC2)n1C[C@H]1CCCSC1 | 1,706,081,768 | [C][C@H1][Branch1][=N][C@@H1][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][N][Branch1][C][C][C][=N][N][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][Ring1][N][C][C@H1][C][C][C][S][C][Ring1][=Branch1] |
CC1=CC[C@H](NC(=O)[C@@H]2NC[C@H]3CCC[C@H]32)CC1 | 2,221,663,577 | [C][C][=C][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@@H1][N][C][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][Branch2][C][C][Ring1][P] |
C[C@@H](N)[C@](C)(Nc1cc(Br)c(Cl)cc1F)C(=O)O | 2,324,704,869 | [C][C@@H1][Branch1][C][N][C@][Branch1][C][C][Branch1][P][N][C][=C][C][Branch1][C][Br][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][F][C][=Branch1][C][=O][O] |
COc1cc(CN2CCC[C@H](NC(=O)[C@H](C)C(C)(C)C)CC2)on1 | 1,376,888,056 | [C][O][C][C][=C][Branch2][Ring1][#C][C][N][C][C][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][S][O][N][=Ring2][Ring1][=Branch1] |
O[C@H](C[C@H]1CCCCN1)C[C@@H]1C[C@@H]1F | 2,297,188,938 | [O][C@H1][Branch1][#Branch2][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][C@@H1][C][C@@H1][Ring1][Ring1][F] |
CCN[C@@H]1CCC[C@H]1N(C)[C@H]1CCCOC1 | 401,424,419 | [C][C][N][C@@H1][C][C][C][C@H1][Ring1][Branch1][N][Branch1][C][C][C@H1][C][C][C][O][C][Ring1][=Branch1] |
CO[C@@H]1COC[C@@H]1N(C[C@@H]1CCOC1)C(C)C | 2,003,825,332 | [C][O][C@@H1][C][O][C][C@@H1][Ring1][Branch1][N][Branch1][=Branch2][C][C@@H1][C][C][O][C][Ring1][Branch1][C][Branch1][C][C][C] |
N[C@@H]1CC[C@@H]1CNC(=O)c1csc(Cl)c1 | 1,961,912,334 | [N][C@@H1][C][C][C@@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][Cl][=C][Ring1][=Branch1] |
CC(C)(C)OC(=O)NC1CN([C@@](C)(CN)C(C)(C)C(F)(F)F)C1 | 1,990,506,139 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch2][C@@][Branch1][C][C][Branch1][Ring1][C][N][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#C] |
CC[C@@H]1C[C@H]1COC[C@](C)(CO)NC | 1,877,802,183 | [C][C][C@@H1][C][C@H1][Ring1][Ring1][C][O][C][C@][Branch1][C][C][Branch1][Ring1][C][O][N][C] |
Cc1cc(F)ccc1CO[C@H]1CN(C)C[C@@H]1N | 2,007,320,866 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][O][C@H1][C][N][Branch1][C][C][C][C@@H1][Ring1][=Branch1][N] |
CN[C@@H](CN1CCC[C@@H]2C[C@@H]21)C1CCOCC1 | 2,297,900,200 | [C][N][C@@H1][Branch1][=N][C][N][C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][#Branch1][C][C][C][O][C][C][Ring1][=Branch1] |
CCn1ccnc1[C@@H]1NC(=O)[C@]1(C)CC | 385,548,291 | [C][C][N][C][=C][N][=C][Ring1][Branch1][C@@H1][N][C][=Branch1][C][=O][C@][Ring1][Branch1][Branch1][C][C][C][C] |
C1=CCN(CCCNCC2=CCCOC2)C1 | 392,800,470 | [C][=C][C][N][Branch1][=C][C][C][C][N][C][C][=C][C][C][O][C][Ring1][=Branch1][C][Ring1][S] |
CCc1ccc(F)cc1C(=O)N[C@H](C)[C@@H](C)NC(=O)C1CC=CC1 | 1,280,243,298 | [C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1] |
C[C@H](O)c1ccc(Br)cc1N(C)C[C@@]1(C)COCCO1 | 2,174,263,186 | [C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][C@@][Branch1][C][C][C][O][C][C][O][Ring1][#Branch1] |
CCOCCC(=O)N1C[C@@H](Nc2nccnc2C#N)[C@H](C)C1 | 1,090,969,550 | [C][C][O][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][N][N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][#N][C@H1][Branch1][C][C][C][Ring1][#C] |
CC[C@](CN)(COC)N1C[C@H]2CC[C@@]2(C)C1 | 1,995,563,857 | [C][C][C@][Branch1][Ring1][C][N][Branch1][Ring2][C][O][C][N][C][C@H1][C][C][C@@][Ring1][Ring2][Branch1][C][C][C][Ring1][Branch2] |
C[C@]1(c2ccccc2)CN(C(=O)[C@@H]2CC(=O)N(c3cccc(S(N)(=O)=O)c3)C2)CCO1 | 531,595,837 | [C][C@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2][C][Ring1][S][C][C][O][Ring2][Ring1][=C] |
Cc1nc(CSc2ccccc2C(=O)N2CCC[C@@H](CN3CCCC[C@H]3C)C2)cs1 | 505,943,274 | [C][C][=N][C][Branch2][Ring2][Ring1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][O][C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][Ring1][=C][=C][S][Ring2][Ring1][=N] |
CCc1cnc([C@@H](N)[C@@H]2CCO[C@H]2C)nc1 | 1,988,458,828 | [C][C][C][=C][N][=C][Branch1][=N][C@@H1][Branch1][C][N][C@@H1][C][C][O][C@H1][Ring1][Branch1][C][N][=C][Ring1][=C] |
CCOCCC(=O)NCC1=CCN(CC(=O)NC(N)=O)CC1 | 1,725,812,641 | [C][C][O][C][C][C][=Branch1][C][=O][N][C][C][=C][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][N][=O][C][C][Ring1][=N] |
CN[C@H](CNC(=O)[C@@H](C)COC)C(C)(C)C | 1,923,991,232 | [C][N][C@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][O][C][C][Branch1][C][C][Branch1][C][C][C] |
COC[C@@H](C)NC(=S)NCC[C@H](C)F | 702,597,565 | [C][O][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=S][N][C][C][C@H1][Branch1][C][C][F] |
Cn1cc(CC(=O)C[C@@H]2CCC[C@H]2N)cn1 | 405,192,287 | [C][N][C][=C][Branch1][#C][C][C][=Branch1][C][=O][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][N][C][=N][Ring1][#C] |
CC(C)(C)[C@@H](O)[C@@H](Oc1ccccc1)C(=O)O | 96,912,551 | [C][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O] |
CCCN[C@H](c1cncc(Br)c1)[C@@H](OC)[C@@H]1CCOC1 | 2,370,560,776 | [C][C][C][N][C@H1][Branch1][N][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C@@H1][Branch1][Ring1][O][C][C@@H1][C][C][O][C][Ring1][Branch1] |
COc1ccc(C(=O)N2CCCC23CN(C(=O)C[C@@](C)(O)CC(=O)O)C3)cc1N(C)C | 1,845,115,574 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C@@][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O][C][Ring1][=C][C][=C][Ring2][Ring1][#Branch2][N][Branch1][C][C][C] |
Cc1cc(F)ccc1N1CCC[C@H](NC(=O)/C=C\c2cnccn2)C1 | 491,838,828 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][C][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][/C][=C][\C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][P] |
C[C@@H]1C[C@]1(C)[C@@H](NN)c1cccn2nccc12 | 2,013,297,498 | [C][C@@H1][C][C@][Ring1][Ring1][Branch1][C][C][C@@H1][Branch1][Ring1][N][N][C][=C][C][=C][N][N][=C][C][=C][Ring1][=Branch2][Ring1][Branch1] |
CO[C@H]1C[C@H](N[C@H]2CCN[C@H]2C(C)(C)C)C1 | 1,987,721,974 | [C][O][C@H1][C][C@H1][Branch1][P][N][C@H1][C][C][N][C@H1][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C] |
CC(C)n1cc(N2CCC(CN)CC2)cn1 | 1,977,721,385 | [C][C][Branch1][C][C][N][C][=C][Branch1][=N][N][C][C][C][Branch1][Ring1][C][N][C][C][Ring1][Branch2][C][=N][Ring1][=N] |
CC(=O)N1CCCC[C@H]1CC(=O)N1CCN(C(=O)C#CC2CC2)CC1 | 1,011,108,189 | [C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][#C][C][C][C][Ring1][Ring1][C][C][Ring1][=N] |
Cc1cccc(Br)c1[C@H](NN)c1nnc(C)n1C1CC1 | 703,215,701 | [C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C@H1][Branch1][Ring1][N][N][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
N[C@@H](CC(=O)N1CCCC[C@H]1C1CCN(C(=O)Cn2cc([N+](=O)[O-])cn2)CC1)c1cccnc1 | 1,826,983,750 | [N][C@@H1][Branch2][Ring2][N][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=N][Ring1][Branch2][C][C][Ring1][P][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CCN[C@H](CCCF)[C@H](O)c1cnc(C)o1 | 1,902,608,311 | [C][C][N][C@H1][Branch1][Branch1][C][C][C][F][C@H1][Branch1][C][O][C][=C][N][=C][Branch1][C][C][O][Ring1][=Branch1] |
CC#CCN1CC2(C[C@@H](NC(=O)C3CC4(CC4)C3)c3nccn32)C1 | 1,092,395,110 | [C][C][#C][C][N][C][C][Branch2][Ring1][S][C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch1][C][=N][C][=C][N][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][Ring2] |
CC[C@@H]1COC[C@H]1NCC12CCC(CC1)CO2 | 1,941,186,307 | [C][C][C@@H1][C][O][C][C@H1][Ring1][Branch1][N][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][O][Ring1][Branch2] |
CCN[C@@H]1CCN([C@@H]2C=CCC[C@@H]2C)C1=O | 1,982,772,688 | [C][C][N][C@@H1][C][C][N][Branch1][#Branch2][C@@H1][C][=C][C][C][C@@H1][Ring1][=Branch1][C][C][Ring1][N][=O] |
C[C@@H](Cc1ccc(O)c(O)c1)NC(=O)CN(C)S(=O)(=O)N(C)C | 845,930,918 | [C][C@@H1][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C] |
CN(Cc1cnccn1)C(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCC(C)(C)C2 | 468,776,408 | [C][N][Branch1][#Branch2][C][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][P] |
CC[C@H](C)OC(=O)NCCc1ncno1 | 1,931,842,593 | [C][C][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][=N][C][=N][O][Ring1][Branch1] |
CC[C@@H](F)CN1CCOC[C@@H]1CNC(=O)c1cc(C#N)c[nH]1 | 1,050,868,757 | [C][C][C@@H1][Branch1][C][F][C][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][NH1][Ring1][#Branch1] |
NCCO[C@@H](C[C@H]1CCOC1)[C@@H]1C[C@@H]2C[C@@H]2C1 | 2,301,550,027 | [N][C][C][O][C@@H1][Branch1][=Branch2][C][C@H1][C][C][O][C][Ring1][Branch1][C@@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1] |
CCOC(=O)N(CC(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)Cn1cncn1)C2)Cc1ccco1 | 1,802,758,188 | [C][C][O][C][=Branch1][C][=O][N][Branch2][Ring1][P][C][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][S][C][C][=C][C][=C][O][Ring1][Branch1] |
CC[C@@H]1C[C@H]1C(=O)NC[C@@]1(C)CCN(C(=O)c2cncc(Cl)c2)C1 | 1,537,040,706 | [C][C][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@@][Branch1][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][#C] |
Cc1oc(Br)cc1C(=O)N[C@@H](CC(=O)O)C1CCC1 | 1,966,701,735 | [C][C][O][C][Branch1][C][Br][=C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][C][C][Ring1][Ring2] |
C=C[C@@H](C(=O)N1CCCC[C@@H](NC(=O)C(N)=O)C1)c1ccccc1 | 943,487,333 | [C][=C][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][N][=O][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COc1cc([C@H](C)NC(=O)C(=O)NC[C@H]2CN(CC(C)C)CCO2)cc(OC)c1OC | 573,391,516 | [C][O][C][=C][C][Branch2][Ring1][S][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][O][Ring1][#Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O][O][C] |
CCc1oncc1C(=O)N[C@@H](CC)CNC(=O)[C@H](C)c1ccc(C)o1 | 1,398,988,394 | [C][C][C][O][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1] |
CCn1cccc1C(=O)N[C@H](CNCc1ccc(F)cn1)CC(C)C | 1,438,738,787 | [C][C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][#C][C][N][C][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][C][Branch1][C][C][C] |
CCc1ocnc1C(=O)NC[C@H](C)NCCOc1cc(C)ccc1C | 1,714,218,377 | [C][C][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][C][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C] |
C[C@H](CNc1cnc(C#N)cn1)N(C)C(=O)[C@@H]1CCC(=O)N(C)C1 | 1,104,602,844 | [C][C@H1][Branch1][#C][C][N][C][=C][N][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2] |
CS(=O)(=O)N1CCCN(C[C@@H](CN)[C@H]2CCOC2)CC1 | 2,150,159,888 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch1][=C][C][C@@H1][Branch1][Ring1][C][N][C@H1][C][C][O][C][Ring1][Branch1][C][C][Ring1][S] |
CCOC(=O)c1ccnc(N(C)CCCOCc2ccccc2)n1 | 2,302,394,881 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=N][C][Branch2][Ring1][C][N][Branch1][C][C][C][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] |
CCn1ccc(=Nc2cc(OC)c(C)cc2N)[nH]1 | 385,117,438 | [C][C][N][C][=C][C][=Branch2][Ring1][C][=N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][C][C][=C][Ring1][=Branch2][N][NH1][Ring1][S] |
CCc1sc(C(=O)NC[C@@]2(O)CCN(C[C@H](F)CC)C2)cc1C | 1,368,281,538 | [C][C][C][S][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@@][Branch1][C][O][C][C][N][Branch1][Branch2][C][C@H1][Branch1][C][F][C][C][C][Ring1][O][=C][C][=Ring2][Ring1][Ring2][C] |
Cc1cc(=NC[C@@H](O)CN(C)C(=O)c2c(C)ncn2C)c(C#N)c[nH]1 | 1,124,568,755 | [C][C][=C][C][=Branch2][Ring1][O][=N][C][C@@H1][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][N][Ring1][=Branch1][C][C][Branch1][Ring1][C][#N][=C][NH1][Ring2][Ring1][Branch2] |
C[C@@H](NCCOc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1)c1cncc(F)c1 | 774,477,817 | [C][C@@H1][Branch2][Ring2][Ring1][N][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#C][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
COC(=O)c1ccc(F)c2c1CN(C(=O)[C@@H]1C[C@H]1C1CCC1)CC2 | 600,251,933 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N][Branch1][S][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][C][Ring1][Ring2][C][C][Ring1][#C] |
COc1cnc(C(=O)N2CCCC[C@H]2C2CCN(C(=O)CC(F)(F)C(=O)O)CC2)cn1 | 1,826,175,375 | [C][O][C][=C][N][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][O][C][C][Ring1][#C][C][=N][Ring2][Ring1][=N] |
CCNC(=O)CN[C@@H](C)[C@H](C)NC(=O)c1cc(=O)c(OC)c[nH]1 | 1,440,804,561 | [C][C][N][C][=Branch1][C][=O][C][N][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][Branch1][Ring1][O][C][=C][NH1][Ring1][=Branch2] |
CC1(C)COC[C@@H]1CN1CCC[C@H]2COC[C@@H]21 | 2,301,204,301 | [C][C][Branch1][C][C][C][O][C][C@@H1][Ring1][=Branch1][C][N][C][C][C][C@H1][C][O][C][C@@H1][Ring1][Branch1][Ring1][=Branch2] |
CN(Cc1ccc(Cl)nc1)C(=O)N[C@H]1CC2(CN(C(=O)OC(C)(C)C)C2)n2ccnc21 | 1,313,355,990 | [C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][C][C][Branch2][Ring1][Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O][N][C][=C][N][=C][Ring1][Branch1][Ring2][Ring1][C] |
Cn1nc(CNS(=O)(=O)[C@H]2C[C@H](OCc3ccccc3)C2)c(Br)c1Cl | 2,043,129,043 | [C][N][N][=C][Branch2][Ring1][N][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][C][C@H1][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][Branch1][C][Br][=C][Ring2][Ring1][#Branch1][Cl] |
CC[C@H](OC1CCCC1)C(=O)N(C)C1CN(Cc2ccc(F)cn2)C1 | 1,483,882,394 | [C][C][C@H1][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][Ring1][N] |
O=C(NC[C@H]1CCCCS1(=O)=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 | 544,089,911 | [O][=C][Branch1][#C][N][C][C@H1][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][C@@H1][C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][S] |
CC(C)(C)OC(=O)N1CC[C@H](NC(=O)N[C@H]2CC3(CCC3)Oc3ccccc32)[C@@H](O)C1 | 1,255,330,549 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C@H1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C@@H1][Branch1][C][O][C][Ring2][Ring1][Branch2] |
C[C@H](CCN)CC(=O)NC1[C@H]2CCCC[C@H]12 | 393,387,958 | [C][C@H1][Branch1][Ring2][C][C][N][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C][C@H1][Ring1][#Branch1][Ring1][=Branch1] |
O=C(Cc1cc2c(cc1Br)OCCO2)NCc1ccnc(OCC2CC2)c1 | 1,125,859,609 | [O][=C][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Br][O][C][C][O][Ring1][=Branch2][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][=C][Ring1][O] |
CCCC(=O)Nc1ccc(Cl)c(NC(=O)N[C@@H](C[C@H]2CCOC2)c2ccccc2)c1 | 486,892,210 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C@H1][C][C][O][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2] |
CC(C)=C(C)CC(=O)N[C@H](C)C[C@@H](C)NC(=O)c1cn2c(n1)CCC2 | 1,735,566,414 | [C][C][Branch1][C][C][=C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][C][C][Ring1][=Branch1] |
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 | 26,913,767 | [O][=C][Branch2][Ring1][N][C][O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][N][C][C][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][C][Ring1][#C] |
CNCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccc(Cl)nc1Cl)CCO2 | 1,837,824,237 | [C][N][C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C@@][Branch1][Ring2][C][Ring1][#Branch1][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][Cl][C][C][O][Ring1][P] |
CCCCC[C@@H](C)C(=O)Nc1cc([C@H]2CCCCN2C(=O)CSC2CCCC2)[nH]n1 | 1,822,002,753 | [C][C][C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch2][Ring1][=Branch1][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][C][C][C][C][Ring1][Branch1][NH1][N][=Ring2][Ring1][Ring2] |
CC(C)=CC(=O)N1CC[C@](O)(CNC(=O)c2cc[n+]([O-])cc2)C1 | 1,748,252,308 | [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][C][C][C@][Branch1][C][O][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=N+1][Branch1][C][O-1][C][=C][Ring1][#Branch1][C][Ring1][P] |
CC(C)[C@H](COC(F)F)NC[C@H]1C[C@H]1CN | 1,987,466,004 | [C][C][Branch1][C][C][C@H1][Branch1][Branch2][C][O][C][Branch1][C][F][F][N][C][C@H1][C][C@H1][Ring1][Ring1][C][N] |
C[C@H](O)c1ccc(NC[C@@H]2CCN2C)nc1 | 712,580,329 | [C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][#Branch2][N][C][C@@H1][C][C][N][Ring1][Ring2][C][N][=C][Ring1][=N] |
CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(=O)C[C@H]1C | 1,985,147,418 | [C][C][C@H1][Branch1][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][C] |
CN(C[C@H]1CCN1C(=O)C=C1CCCCC1)C(=O)C[C@@H]1CCCCO1 | 1,719,381,089 | [C][N][Branch2][Ring1][Branch1][C][C@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C@@H1][C][C][C][C][O][Ring1][=Branch1] |
CN[C@H](CC[C@H]1CC[C@@H](C)O1)C1(O)CCC1 | 1,977,043,199 | [C][N][C@H1][Branch1][=N][C][C][C@H1][C][C][C@@H1][Branch1][C][C][O][Ring1][=Branch1][C][Branch1][C][O][C][C][C][Ring1][Branch1] |
CSC[C@@H](C)C(=O)NC/C=C/CNCc1nc2ccccc2o1 | 1,715,802,178 | [C][S][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][/C][=C][/C][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] |
O=C(O)[C@]1([C@@]2(O)CCC3(CC3)C2)CCCCN1 | 2,021,776,147 | [O][=C][Branch1][C][O][C@][Branch1][P][C@@][Branch1][C][O][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][Branch2][C][C][C][C][N][Ring1][=C] |
CSCCc1noc([C@H](N)Cc2ccccc2Br)n1 | 2,229,108,767 | [C][S][C][C][C][=N][O][C][Branch1][#C][C@H1][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=N][Ring1][#C] |
CC[C@H](CCOC)OC(=O)Cn1c(C)nc2cc(F)c(F)cc21 | 796,789,796 | [C][C][C@H1][Branch1][Branch1][C][C][O][C][O][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Ring1][N] |
C/C=C(/CC)C(=O)N[C@H]1CCc2ncnn2C1 | 588,567,264 | [C][/C][=C][Branch1][Ring1][/C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][=N][C][=N][N][Ring1][Branch1][C][Ring1][=Branch2] |
Cc1cccnc1C(=O)N1CCC[C@H](CN(C)CCOCC(C)C)C1 | 1,566,736,020 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][#C][C][N][Branch1][C][C][C][C][O][C][C][Branch1][C][C][C][C][Ring1][S] |
CSc1ccccc1CN(C)c1nnc([C@@H]2CCC(=O)N2)n1C[C@@H]1OCCC1(C)C | 1,771,427,604 | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=N][N][=C][Branch1][O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][N][Ring1][O][C][C@@H1][O][C][C][C][Ring1][Branch1][Branch1][C][C][C] |
Cc1cc(NC(=O)C(=O)N[C@@H](C)CC[S@](C)=O)c(C(=O)NCC(F)(F)F)cc1F | 810,379,796 | [C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][S@][Branch1][C][C][=O][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][O][F] |