smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CC/C=C/CNC(=O)[C@@]1(C)CCCCN1 | 384,738,797 | [C][C][/C][=C][/C][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][C][C][N][Ring1][#Branch1] |
CCc1ccoc1C(=O)NCC1(NC(=O)[C@H](C)SC)CCCC1 | 1,451,163,798 | [C][C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][N][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][C][C][C][C][Ring1][N] |
O=C(CC1CS(=O)(=O)C1)N[C@@H]1CN(c2ccccc2)C1=O | 632,372,852 | [O][=C][Branch1][=C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][=Branch1][N][C@@H1][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] |
O=C(NCCN[C@@H](CO)CNC(=O)[C@H]1CCC1(F)F)C1CC1 | 1,676,544,809 | [O][=C][Branch2][Ring1][#Branch2][N][C][C][N][C@@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C@H1][C][C][C][Ring1][Ring2][Branch1][C][F][F][C][C][C][Ring1][Ring1] |
CCOc1cc(NC(=O)[C@@H]2CCCC(F)(F)C2)c(OCC)cc1NC(=O)c1ccccc1 | 504,009,621 | [C][C][O][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][Branch2][=C][Branch1][Ring2][O][C][C][C][=C][Ring2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(C)=C[C@@H]1[C@@H](C(=O)N(C)CCNC(=O)c2cncc(C)c2)C1(C)C | 1,721,070,546 | [C][C][Branch1][C][C][=C][C@@H1][C@@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][Branch1][C][C][C] |
Cc1ccc([C@@H](CN)N2CC[C@@]3(CCO3)C2)cc1 | 2,035,795,054 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C@@H1][Branch1][Ring1][C][N][N][C][C][C@@][Branch1][=Branch1][C][C][O][Ring1][Ring2][C][Ring1][Branch2][C][=C][Ring1][P] |
CCCN(C(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C)[C@@H]1CC(=O)N(C)C1=O | 513,937,038 | [C][C][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=Branch2][C][=Ring1][=C][C][C@@H1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][=O] |
Cc1ccsc1C(=O)NNC(=O)[C@H]1CCOC1 | 66,557,182 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][C][C][O][C][Ring1][Branch1] |
C[C@@H]1CCC[C@@]1(NC(=O)OC(C)(C)C)[C@@H](O)c1cc(F)n(C)n1 | 1,937,954,842 | [C][C@@H1][C][C][C][C@@][Ring1][Branch1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C][C][=C][Branch1][C][F][N][Branch1][C][C][N][=Ring1][#Branch1] |
CCC[C@](N)(CO)CO[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@@H]21 | 2,026,426,538 | [C][C][C][C@][Branch1][C][N][Branch1][Ring1][C][O][C][O][C@@H1][C][C@H1][C][C@H1][Ring1][Branch1][C@@H1][C][C@@H1][Ring1][=Branch1][Ring1][Ring1] |
Cc1sc(NC(=O)c2cnc(-c3ccco3)s2)nc1-c1ccc(OC(F)F)cc1 | 504,360,298 | [C][C][S][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][S][Ring1][#Branch2][=N][C][=Ring2][Ring1][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] |
CC[C@H](C)CNCC1(NC(=O)c2ccc(F)cc2F)CCOCC1 | 1,440,570,394 | [C][C][C@H1][Branch1][C][C][C][N][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][O][C][C][Ring1][P] |
CC(C)[C@@H](NC(=O)NC[C@@H]1CCN1C(C)(C)C)C1(CO)CCCC1 | 1,427,991,544 | [C][C][Branch1][C][C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Ring1][Ring2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][Ring1][C][O][C][C][C][C][Ring1][#Branch1] |
C[C@H]1CC[C@H](CN(C)CC2CS(=O)(=O)C2)C1 | 1,975,752,772 | [C][C@H1][C][C][C@H1][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][=Branch1][C][Ring1][#C] |
Cc1cnc(N2CC=CC[C@H]2CO)cc1C=O | 2,307,263,950 | [C][C][=C][N][=C][Branch1][O][N][C][C][=C][C][C@H1][Ring1][=Branch1][C][O][C][=C][Ring1][=C][C][=O] |
CC[C@@H](O)CN(CC)C(=O)c1cccc(I)c1 | 1,971,180,344 | [C][C][C@@H1][Branch1][C][O][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1] |
COc1ncccc1CN[C@@H](C)[C@@H](C)NC(=O)CC(C)(C)C1CC1 | 1,381,367,809 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][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][C][Ring1][Ring1] |
CO[C@@H]1C[C@@H]2C[C@H](NC(=N)N3CCCC3)[C@H]2C1 | 2,016,124,673 | [C][O][C@@H1][C][C@@H1][C][C@H1][Branch1][=N][N][C][=Branch1][C][=N][N][C][C][C][C][Ring1][Branch1][C@H1][Ring1][N][C][Ring1][#C] |
CN(C)CCC(=O)Nc1ccc(C2(NC(=O)CS(=O)(=O)N3CCCC3)CCC2)cc1 | 1,787,898,689 | [C][N][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch1] |
N[C@]12CCC[C@H](CN(C(=O)N3C[C@H]4C[C@H]4C3)C1)C2 | 2,312,095,932 | [N][C@][C][C][C][C@H1][Branch2][Ring1][=Branch1][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][C@H1][C][C@H1][Ring1][Ring1][C][Ring1][=Branch1][C][Ring1][S][C][Ring1][P] |
C=CC(C)(C)CC(=O)N1CCCC[C@@H]1C(=O)N1CCOCC1 | 888,760,181 | [C][=C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] |
CCC(CC)CC(=O)NCC1CN(C(=O)c2sccc2F)C1 | 1,530,871,459 | [C][C][C][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][F][C][Ring1][N] |
C[C@H](C[C@H](O)c1csc(NC(=O)OC(C)(C)C)n1)C(C)(C)C | 721,369,999 | [C][C@H1][Branch2][Ring1][=N][C][C@H1][Branch1][C][O][C][=C][S][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][=N][C][Branch1][C][C][Branch1][C][C][C] |
C[C@@H]1CCC(=O)[C@H](CN(C)CC(C)(C)CO)C1 | 1,945,722,508 | [C][C@@H1][C][C][C][=Branch1][C][=O][C@H1][Branch1][S][C][N][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][O][C][Ring1][S] |
N[C@H](C[C@@H]1CCSC1)c1cnsn1 | 1,882,654,122 | [N][C@H1][Branch1][=Branch2][C][C@@H1][C][C][S][C][Ring1][Branch1][C][C][=N][S][N][=Ring1][Branch1] |
Cc1nccnc1C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(F)ccc3F)CCO2)C1 | 1,838,859,580 | [C][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C@][Branch2][Ring1][#Branch2][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][C][O][Ring1][S][C][Ring2][Ring1][=Branch1] |
C[C@H](NC(=O)c1ccc(N2C[C@@H](C)O[C@H](C)C2)cc1)c1ccccc1NS(C)(=O)=O | 1,441,412,298 | [C][C@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][Branch1][C][C][=Branch1][C][=O][=O] |
C[C@@H]1CCO[C@@H]1CC[C@H](O)c1cn(C)[nH]c1=N | 1,951,102,397 | [C][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][C][C@H1][Branch1][C][O][C][=C][N][Branch1][C][C][NH1][C][Ring1][=Branch1][=N] |
CCN(CCNC(=O)[C@@]1(C)CC=C(C)CC1)Cc1nn(CC)nc1C | 1,567,353,686 | [C][C][N][Branch2][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][=C][Branch1][C][C][C][C][Ring1][Branch2][C][C][=N][N][Branch1][Ring1][C][C][N][=C][Ring1][#Branch1][C] |
CC#CCN1CCO[C@@](C)(CNC(=O)c2cccc(C(=O)NC)n2)C1 | 1,108,372,659 | [C][C][#C][C][N][C][C][O][C@@][Branch1][C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][=N][Ring1][#Branch2][C][Ring2][Ring1][Branch1] |
COC[C@@H](CCCN)N1C[C@@H]2C[C@H]1C(F)(F)C2 | 1,950,057,675 | [C][O][C][C@@H1][Branch1][Branch1][C][C][C][N][N][C][C@@H1][C][C@H1][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1] |
CCCSCC(=O)N[C@@H]1CCN(Cc2ccns2)[C@@H](C)C1 | 1,700,310,553 | [C][C][C][S][C][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][=Branch2][C][C][=C][C][=N][S][Ring1][Branch1][C@@H1][Branch1][C][C][C][Ring1][=N] |
COCC1=CCN(C[C@@H]2O[C@H]3CC[C@H]2C3)CC1 | 2,307,414,835 | [C][O][C][C][=C][C][N][Branch1][=N][C][C@@H1][O][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][C][Ring1][=C] |
CCCNC(=O)[C@H]1CCCN(c2nnc([C@H]3CCC(=O)N3)n2CCN(CC)C2CC2)C1 | 1,614,917,900 | [C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][S][C][=N][N][=C][Branch1][O][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][N][Ring1][O][C][C][N][Branch1][Ring1][C][C][C][C][C][Ring1][Ring1][C][Ring2][Ring1][=Branch2] |
Cc1cc(C(=O)N2CCC[C@@H](CCNCC[C@H]3CCOC3)C2)ccn1 | 1,267,898,087 | [C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=N][C][C][N][C][C][C@H1][C][C][O][C][Ring1][Branch1][C][Ring1][S][=C][C][=N][Ring2][Ring1][Branch2] |
CCC1(C(=O)N2CCCC23CN(C(=O)CCC(=O)NCc2ccc(OC)cc2)C3)COC1 | 1,845,910,150 | [C][C][C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring2][Ring1][Ring2][C][O][C][Ring2][Ring1][=C] |
COc1ccc(CC(=O)N2CCOC[C@]3(C2)CN(C(=O)c2ccc(CO)o2)CCO3)c([N+](=O)[O-])c1 | 1,837,970,605 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][C][=Branch1][C][=O][N][C][C][O][C][C@][Branch1][Ring2][C][Ring1][#Branch1][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][O][O][Ring1][#Branch1][C][C][O][Ring1][S][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][P] |
C=C/C(C)=C\CC(=O)NCCCN(C(=O)c1cc(C)on1)C(C)C | 1,296,725,106 | [C][=C][/C][Branch1][C][C][=C][\C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][Branch1][C][C][C] |
CC(C)[C@H](F)C(=O)NCC1(NC(=O)C(C)(C)CC(F)(F)F)CC1 | 1,417,182,795 | [C][C][Branch1][C][C][C@H1][Branch1][C][F][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][=C] |
Cc1nn(C)nc1-c1cc(F)c(N)cc1F | 2,245,428,075 | [C][C][=N][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][=C][Ring1][Branch2][F] |
COc1cc(/C=C/C(=O)N2CCC[C@H](Oc3ncc(Cl)cn3)C2)cc(OC)c1OC | 585,342,892 | [C][O][C][=C][C][Branch2][Ring1][=N][/C][=C][/C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=N][O][C][=N][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][Ring1][=C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][O][C] |
COc1ccc(OC[C@]23CNC[C@@H]2C3)c(N)c1 | 2,021,685,283 | [C][O][C][=C][C][=C][Branch1][=N][O][C][C@][C][N][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1][C][Branch1][C][N][=C][Ring1][#C] |
C[C@H]1[C@@H](N)C[C@H]2CC[C@H]1N2C(=O)c1cccc(F)c1Br | 722,078,416 | [C][C@H1][C@@H1][Branch1][C][N][C][C@H1][C][C][C@H1][Ring1][Branch2][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Br] |
O=C(CC1CC1)NC[C@H]1CCCN(C(=O)[C@H]2C[C@@H]2c2ccccc2)C1 | 1,430,247,896 | [O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][N][C][C@H1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P] |
C=C1CC(C)(C(=O)N[C@H]2CN(C(=O)C(=O)C(C)(C)C)C[C@H]2C)C1 | 966,244,381 | [C][=C][C][C][Branch1][C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C@H1][C][N][Branch1][P][C][=Branch1][C][=O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][=N][C][C][Ring2][Ring1][=Branch1] |
C[C@H](C(=O)N1CCC1)N(C)[C@@H]1CCC[C@@H]2C[C@@H]21 | 1,909,997,013 | [C][C@H1][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][N][Branch1][C][C][C@@H1][C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][#Branch1] |
CCS(=O)(=O)C1(CN[C@H](C)c2ccc(-n3ccnc3C)cc2)CC1 | 658,300,720 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][C][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][N][C][=C][N][=C][Ring1][Branch1][C][C][=C][Ring1][N][C][C][Ring2][Ring1][Ring1] |
CCOC(=O)C[C@H](C)N[C@@H](C(=O)OC)C(C)C | 43,617,866 | [C][C][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][N][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C] |
COC[C@@]1(C(=O)Nc2ncc(F)cc2Br)C=CCN1C(=O)OC(C)(C)C | 2,336,362,242 | [C][O][C][C@@][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br][C][=C][C][N][Ring1][S][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
COc1cc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)ccc1O | 798,100,416 | [C][O][C][=C][C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][=C][C][=C][Ring2][Ring1][N][O] |
Cc1c(CNC(=O)C(=O)NCCC2CC=CC2)oc2ccccc12 | 1,333,194,969 | [C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][Ring1][Branch1][O][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1] |
C[C@H]1C[C@H](C(=O)NCCCCCCNC(=O)C2=CCCC2)CCO1 | 1,703,432,216 | [C][C@H1][C][C@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][C][C][Ring1][Branch1][C][C][O][Ring2][Ring1][#Branch1] |
O=C(O)[C@@]12C[C@H]1CN(C(=O)[C@@]13CCCC[C@H]1C3)C2 | 2,078,019,857 | [O][=C][Branch1][C][O][C@@][C][C@H1][Ring1][Ring1][C][N][Branch1][S][C][=Branch1][C][=O][C@@][C][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch1][C][Ring1][#C] |
Cc1ocnc1C(=O)N[C@H]1CCCN(C(=O)CNC(N)=O)[C@@H]1C | 1,488,252,939 | [C][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][N][C][Branch1][C][N][=O][C@@H1][Ring1][=N][C] |
COc1ccc(-n2c(=S)n(CN(C)C[C@@H]3CCS(=O)(=O)C3)c3ccccc32)cc1 | 740,864,805 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=S][N][Branch2][Ring1][Ring2][C][N][Branch1][C][C][C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O] |
COc1ccc(CN(C)C[C@H](C)NC(=O)[C@H](C)n2cccc2)cc1F | 1,420,553,776 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][N][Branch1][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1][F] |
CC(C)=C(C)CC(=O)N[C@H]1CCN(Cc2cc(C)n(C)n2)[C@H](C)C1 | 1,570,441,391 | [C][C][Branch1][C][C][=C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][#C][C][C][C][=C][Branch1][C][C][N][Branch1][C][C][N][=Ring1][#Branch1][C@H1][Branch1][C][C][C][Ring1][#C] |
C[C@@H]1CO[C@H](c2cn(CC3CC3)nn2)N[C@H]1C | 1,945,215,947 | [C][C@@H1][C][O][C@H1][Branch1][S][C][=C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][N][=N][Ring1][=Branch2][N][C@H1][Ring1][#C][C] |
CCCN1CCCC[C@H](N)[C@@H]1c1cncnc1 | 394,074,955 | [C][C][C][N][C][C][C][C][C@H1][Branch1][C][N][C@@H1][Ring1][Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1] |
CCO[C@@H]1C[C@@H](NCC2(C)CC2)[C@H]1OC | 300,364,903 | [C][C][O][C@@H1][C][C@@H1][Branch1][O][N][C][C][Branch1][C][C][C][C][Ring1][Ring2][C@H1][Ring1][#Branch2][O][C] |
O=C(c1ccncn1)c1cncc2cnccc12 | 2,058,799,608 | [O][=C][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][C][=C][N][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] |
CC[C@@H](CNC(=O)c1cccn1C(C)C)NC(=O)/C=C/c1ccc[nH]1 | 1,704,650,007 | [C][C][C@@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][NH1][Ring1][Branch1] |
C=CCS(=O)(=O)CCn1c(CC)nnc1N(C)Cc1ccc(N2CCOCC2)cc1 | 1,749,734,952 | [C][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][Branch1][Ring1][C][C][=N][N][=C][Ring1][#Branch1][N][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N] |
Cc1cccc(C(=O)NC[C@@H]2CCC[C@@H]2CO)c1Br | 235,924,019 | [C][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][O][=C][Ring1][P][Br] |
COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(=O)NCc1cn2c(C)cccc2n1 | 531,585,643 | [C][O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][N][C][Branch1][C][C][=C][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2] |
Cc1nnc(NC(=O)[C@@H]2CCCCC[C@H]2N)o1 | 127,755,336 | [C][C][=N][N][=C][Branch1][S][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C][C@H1][Ring1][#Branch1][N][O][Ring1][S] |
C[C@]1(CCO)CCN1C(=O)[C@H]1C[C@](C)(F)C1 | 1,994,694,294 | [C][C@][Branch1][Ring2][C][C][O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][C][C@][Branch1][C][C][Branch1][C][F][C][Ring1][=Branch1] |
Brc1cnc([C@H]2CCCN(CCOC3CCC3)C2)nc1 | 1,364,511,697 | [Br][C][=C][N][=C][Branch2][Ring1][Ring2][C@H1][C][C][C][N][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring2][C][Ring1][=N][N][=C][Ring2][Ring1][Ring1] |
O=C(OCc1ccc(C(F)(F)F)nc1)c1cc2n(n1)CC(F)(F)C2 | 1,853,210,248 | [O][=C][Branch2][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][Branch2] |
CCN(C)C(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCC[C@H](c2noc(C(C)C)n2)C1 | 1,695,506,121 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][Branch1][O][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][C][C@H1][Branch1][#C][C][=N][O][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2][C][Ring1][=C] |
CCS(=O)(=O)c1ccc(CC(=O)Nc2ccccc2CN2C[C@H](C)O[C@H](C)C2)cc1 | 476,129,675 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch2] |
Cc1ccc([C@H](C)C(=O)N2CCCN(C(=O)CCC(F)F)CC2)o1 | 1,429,639,621 | [C][C][=C][C][=C][Branch2][Ring1][#C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][C][F][F][C][C][Ring1][=C][O][Ring2][Ring1][#Branch1] |
C[C@H]1CN(C(=O)CCSCCCNC(=O)OC(C)(C)C)CCN1CC(F)(F)F | 1,556,076,788 | [C][C@H1][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][S][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Ring2][Ring1][=Branch1][C][C][Branch1][C][F][Branch1][C][F][F] |
Cc1cccc(O)c1C(=O)NCCC1(N)CCC1 | 1,973,862,619 | [C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][N][C][C][C][Ring1][Branch1] |
CN[C@H](C[C@@H]1C[C@@H]1OC)[C@H](O)[C@]1(C)C[C@H]1C | 1,987,768,546 | [C][N][C@H1][Branch1][=Branch2][C][C@@H1][C][C@@H1][Ring1][Ring1][O][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C][C@H1][Ring1][Ring2][C] |
Cc1cc(C(=O)NC[C@@H]2CCN(C(=O)c3ccnnc3O)[C@H]2c2cccnc2)ncc1[N+](=O)[O-] | 1,808,665,893 | [C][C][=C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=N][N][=C][Ring1][=Branch1][O][C@H1][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][=C][Ring2][Ring1][=C][N+1][=Branch1][C][=O][O-1] |
C=C(C)[C@@H]1OCC[C@H]1Cn1c(Cc2ccccn2)nnc1N(C)[C@@H]1CCS(=O)(=O)C1 | 1,359,101,197 | [C][=C][Branch1][C][C][C@@H1][O][C][C][C@H1][Ring1][Branch1][C][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][N][=C][Ring1][N][N][Branch1][C][C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] |
CCCNCC/C=C\c1cncc2ncnn12 | 719,273,324 | [C][C][C][N][C][C][/C][=C][\C][=C][N][=C][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1] |
C[C@]1(CN2CC[C@H]3CNC[C@@H]3C2)CCCCO1 | 1,941,275,842 | [C][C@][Branch1][#C][C][N][C][C][C@H1][C][N][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch2][C][C][C][C][O][Ring1][S] |
C[C@]1(C(=O)N[C@@H](CNCCCF)C2CCCCC2)CCCOC1 | 1,496,325,585 | [C][C@][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][N][C][C][C][F][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][O][C][Ring2][Ring1][=Branch1] |
O[C@@H]1CN(C[C@@H]2C[C@@H]2c2ccccc2)C[C@@H]1F | 2,022,473,217 | [O][C@@H1][C][N][Branch1][#C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][#C][F] |
CS(=O)(=O)CC[C@@H](C(=O)OCC(=O)NC[C@@H]1Cc2ccccc2O1)c1ccccc1 | 789,118,776 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCc1n[nH]c(=NC2(CN)CC3(CCC3)C2)o1 | 1,999,811,731 | [C][C][C][=N][NH1][C][=Branch2][Ring1][Ring1][=N][C][Branch1][Ring1][C][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2][O][Ring1][#C] |
FC(F)CCNC[C@@]12CCC[C@@H]1CNC2 | 702,519,353 | [F][C][Branch1][C][F][C][C][N][C][C@@][C][C][C][C@@H1][Ring1][Branch1][C][N][C][Ring1][Branch2] |
C[C@H](CNC(=O)[C@H]1CCCC(=O)N1C)NC(=O)Cn1ccnc1 | 1,430,717,641 | [C][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1] |
COC(=O)CCC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc4cc[nH]c4c3)C2)C1 | 1,834,854,515 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][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][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1] |
CC(C)c1nnc(N2CC[C@@H](C)N(Cc3ccccc3)CC2)n1C[C@@]1(O)CCSC1 | 1,508,942,259 | [C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][Branch2][N][C][C][C@@H1][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][N][Ring2][Ring1][Ring2][C][C@@][Branch1][C][O][C][C][S][C][Ring1][=Branch1] |
Cc1nc(NC(=O)[C@@]23CCNC[C@H]2C3)oc1C | 2,252,739,563 | [C][C][N][=C][Branch1][P][N][C][=Branch1][C][=O][C@@][C][C][N][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch1][O][C][=Ring1][#C][C] |
CCc1nnc(CNC[C@@H](NC(=O)C2CCCCC2)C2CC2)s1 | 1,392,769,139 | [C][C][C][=N][N][=C][Branch2][Ring1][=Branch2][C][N][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][S][Ring2][Ring1][Branch1] |
Fc1cc(O[C@@H]2CC[C@@H]3CNC[C@H]3C2)cnn1 | 2,304,717,754 | [F][C][=C][C][Branch1][#C][O][C@@H1][C][C][C@@H1][C][N][C][C@H1][Ring1][Branch1][C][Ring1][=Branch2][=C][N][=N][Ring1][S] |
CCOC(=O)[C@H](C(=O)N1CCCC[C@]12CCCOC2)c1ccccc1 | 1,637,774,893 | [C][C][O][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][C@][Ring1][=Branch1][C][C][C][O][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCc1cnc(CCNC(=O)C(=O)N2CCC(C(=O)NCc3ccccc3)CC2)s1 | 582,352,524 | [C][C][C][=C][N][=C][Branch2][Ring2][Ring2][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][S][Ring2][Ring1][N] |
O=C(CCc1ccc(Br)cc1F)N1CCC[C@H](c2nc3ccccc3s2)C1 | 621,037,531 | [O][=C][Branch1][#C][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][N][C][C][C][C@H1][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Ring1][#C] |
C=CCCCN1CC[C@H](NC(=O)c2c(OC)ncnc2OC)C1 | 1,713,089,825 | [C][=C][C][C][C][N][C][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][N][=C][N][=C][Ring1][Branch2][O][C][C][Ring2][Ring1][C] |
CC[C@H](C)CN1CC[C@H](N(CC)C(=O)Cc2csc3nccn23)C1 | 1,378,192,483 | [C][C][C@H1][Branch1][C][C][C][N][C][C][C@H1][Branch2][Ring1][#Branch1][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][=C][S][C][=N][C][=C][N][Ring1][Branch2][Ring1][Branch1][C][Ring2][Ring1][Ring1] |
CCN(C(=O)OC(C)(C)C)[C@@H]1CCCN(C(=O)c2c(Br)nn(C)c2C)C1 | 2,131,554,190 | [C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][Branch1][C][Br][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][Ring1][S] |
CS(=O)(=O)CC1CC(OC[C@H](O)CN2CCNCC2)C1 | 2,207,490,575 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][Branch1][S][O][C][C@H1][Branch1][C][O][C][N][C][C][N][C][C][Ring1][=Branch1][C][Ring1][#C] |
O=C(OCc1ccccc1)N1CCC[C@@H](CS(=O)(=O)NCc2nnc3n2CCOC3)C1 | 795,191,493 | [O][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@@H1][Branch2][Ring1][Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][O][C][Ring1][=Branch1][C][Ring2][Ring1][Branch1] |
C[C@H]1CC[C@@](O)(CNC[C@H]2CCCN(C(=O)OC(C)(C)C)C2)C1 | 1,993,588,230 | [C][C@H1][C][C][C@@][Branch1][C][O][Branch2][Ring1][O][C][N][C][C@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][C][Ring2][Ring1][=Branch1] |