smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CN[C@@H]1CCC[C@@H]1N1CCC[C@@](C)(OC)C1 | 230,260,749 | [C][N][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][C][C][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C][Ring1][=Branch2] |
CCCn1ccc([C@@H](N)c2cc(C)nn2CC)n1 | 2,053,249,522 | [C][C][C][N][C][=C][C][Branch1][P][C@@H1][Branch1][C][N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][=N][Ring1][#C] |
CC1(C(=O)NC[C@@]2(C)CCN(C(=O)[C@H]3C[C@@H]3C(F)F)C2)CCCC1 | 1,379,848,959 | [C][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C@@][Branch1][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][Branch1][C][F][F][C][Ring1][=C][C][C][C][C][Ring2][Ring1][#Branch1] |
CNc1ccc(S(=O)(=O)NC)cc1NS(=O)(=O)c1cccc(C(=O)N(C)C)c1 | 588,077,280 | [C][N][C][=C][C][=C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O] |
O=C(Nc1ccc(C(F)(F)C(F)(F)F)cc1)[C@@H]1[C@H]2CCCC[C@H]21 | 674,306,121 | [O][=C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][S][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N][C@@H1][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][#Branch1] |
COc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccccc5)nn4ccn23)cc1 | 96,322,302 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][N][C][=Branch1][C][=O][C][C][C][=N][N][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][=C][N][Ring2][Ring1][C][Ring1][#C][C][=C][Ring2][Ring1][=C] |
CCCn1nnnc1CC(=O)C(CC)CC | 698,536,993 | [C][C][C][N][N][=N][N][=C][Ring1][Branch1][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][C][C] |
CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1C[C@@](O)(c1ccc(N3CCCC3)cc1)C2 | 2,163,104,835 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@H1][C][C@H1][Ring1][Branch1][C][C@@][Branch1][C][O][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][O][C][Ring2][Ring1][C] |
CC1CCC(C(=O)[C@]23CCC[C@H]2N(C(=O)OC(C)(C)C)CC3)CC1 | 711,265,064 | [C][C][C][C][C][Branch2][Ring1][S][C][=Branch1][C][=O][C@][C][C][C][C@H1][Ring1][Branch1][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#C][C][C][Ring2][Ring1][#Branch1] |
Cc1c(N)ccnc1CN(C)C[C@H]1CCCN1C(=O)OC(C)(C)C | 1,999,481,344 | [C][C][=C][Branch1][C][N][C][=C][N][=C][Ring1][#Branch1][C][N][Branch1][C][C][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C#CCN1CCO[C@@]2(CCN(C(=O)c3c[nH]c4nccc-4c3)C2)C1 | 972,420,576 | [C][#C][C][N][C][C][O][C@@][Branch2][Ring1][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][NH1][C][=N][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring1][S][C][Ring2][Ring1][Branch1] |
CC(=O)N(c1nc(CN[C@@H](C)c2ccccc2-n2cccn2)cs1)c1ccccc1F | 537,059,133 | [C][C][=Branch1][C][=O][N][Branch2][Ring1][P][C][=N][C][Branch2][Ring1][=Branch1][C][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][=C][S][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
CCCCNC(=O)C1CCN(c2nnc(-c3cnccn3)n2Cc2ccccc2F)CC1 | 1,500,576,091 | [C][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring2][Ring1][=Branch2] |
Cn1cc(S(=O)(=O)N2CCC(NC(=O)N[C@H]3COc4c(Cl)cccc43)CC2)cn1 | 675,105,047 | [C][N][C][=C][Branch2][Ring2][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C@H1][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2][C][=N][Ring2][Ring1][N] |
COC(=O)[C@H](O)[C@H]1CCc2ccccc2C1 | 85,445,992 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] |
CN(/C=C\C(=O)O)Cc1cncc(Cl)c1 | 705,494,599 | [C][N][Branch1][Branch2][/C][=C][\C][=Branch1][C][=O][O][C][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] |
O=C(NCC1CCN(C[C@H]2Cc3ccccc32)CC1)C(F)(F)F | 287,121,173 | [O][=C][Branch2][Ring1][#Branch2][N][C][C][C][C][N][Branch1][=C][C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][Branch2][C][C][Ring1][#C][C][Branch1][C][F][Branch1][C][F][F] |
CO[C@@H](C)C(=O)NC[C@@H](C)N(C)C(=O)[C@@H]1CCCN1C(N)=O | 1,369,794,765 | [C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][Branch1][C][N][=O] |
COC[C@H]1CN(c2nnc(Cc3cn4ccccc4n3)n2CCC(=O)N(C)C)C[C@@H](C)O1 | 1,770,956,658 | [C][O][C][C@H1][C][N][Branch2][Ring2][Ring1][C][=N][N][=C][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][N][Ring1][#C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][=N] |
CCNC(=O)c1c(C(C)(C)OC)csc1N | 300,985,749 | [C][C][N][C][=Branch1][C][=O][C][C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][O][C][=C][S][C][=Ring1][#Branch2][N] |
CC(C)(C)OC(=O)N[C@@H](CC(=O)Nc1ccc(F)nc1F)C1CC1 | 2,010,338,241 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1][F][C][C][C][Ring1][Ring1] |
COC(=O)[C@H]1CCN(c2nnc(C(=O)N3CCCC3)n2Cc2cccc(CN(C)C)c2)C1 | 1,554,524,478 | [C][O][C][=Branch1][C][=O][C@H1][C][C][N][Branch2][Ring2][=Branch1][C][=N][N][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][Ring1][N][C][C][=C][C][=C][C][Branch1][#Branch1][C][N][Branch1][C][C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][N] |
NC[C@@H]1CC[C@@H](NCC23CCC(CC2)OC3)C1 | 2,017,671,741 | [N][C][C@@H1][C][C][C@@H1][Branch1][P][N][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][Ring1][Branch2][C][Ring1][#C] |
COC1(CN[C@@H]2CCC[C@@H](CC(=O)O)C2)CC1 | 2,003,512,489 | [C][O][C][Branch2][Ring1][Ring1][C][N][C@@H1][C][C][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Ring1][#Branch2][C][C][Ring1][#C] |
COC(=O)[C@@H]1CN(C[C@]2(C)C[C@@H]2C)C[C@@H]1C | 1,988,992,771 | [C][O][C][=Branch1][C][=O][C@@H1][C][N][Branch1][O][C][C@][Branch1][C][C][C][C@@H1][Ring1][Ring2][C][C][C@@H1][Ring1][O][C] |
CN[C@H](c1cc(C)cnn1)[C@H](O)[C@H]1C[C@@H]2C[C@@H]2C1 | 2,260,173,213 | [C][N][C@H1][Branch1][N][C][=C][C][Branch1][C][C][=C][N][=N][Ring1][#Branch1][C@H1][Branch1][C][O][C@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1] |
C[C@H]1C[C@@H]1c1nc2c(c(NN)n1)CCOCC2 | 2,001,012,290 | [C][C@H1][C][C@@H1][Ring1][Ring1][C][=N][C][=C][Branch1][=Branch2][C][Branch1][Ring1][N][N][=N][Ring1][Branch2][C][C][O][C][C][Ring1][O] |
CC1(C)CC2(CN(c3ccc(CO)nn3)C2)C1 | 1,917,181,601 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][Ring2][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][O][N][=N][Ring1][Branch2][C][Ring1][N][C][Ring1][S] |
CCN(OC)C(=O)c1ccc(C(=O)O)o1 | 1,928,675,649 | [C][C][N][Branch1][Ring1][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][Ring1][Branch2] |
CC[C@H](CN)CCN[C@@H]1CC2(CCC2)[C@H]1OC | 2,025,890,590 | [C][C][C@H1][Branch1][Ring1][C][N][C][C][N][C@@H1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C@H1][Ring1][#Branch1][O][C] |
Nc1c(F)cccc1CNC[C@@H]1[C@@H]2COC[C@@H]21 | 2,006,236,261 | [N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][N][C][C@@H1][C@@H1][C][O][C][C@@H1][Ring1][Branch1][Ring1][=Branch1] |
CN[C@@]1(CO)C[C@@H](N2CCCC2)C[C@@H](C)C1 | 1,982,540,604 | [C][N][C@@][Branch1][Ring1][C][O][C][C@@H1][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][C@@H1][Branch1][C][C][C][Ring1][=C] |
CCCn1nccc1CN[C@H]1CO[C@H]2C[C@@H]1C2 | 2,011,772,341 | [C][C][C][N][N][=C][C][=C][Ring1][Branch1][C][N][C@H1][C][O][C@H1][C][C@@H1][Ring1][=Branch1][C][Ring1][Ring2] |
CNC[C@@H]1CCCN1C(=O)[C@@H]1C[C@H]1C(C)C | 1,992,962,545 | [C][N][C][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][Branch1][C][C][C] |
COC[C@@]1(CN(C)Cc2ccncc2)CCNC1 | 311,086,286 | [C][O][C][C@@][Branch1][#C][C][N][Branch1][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][N][C][Ring1][#C] |
CC[C@H](CNC(=O)[C@@H](C)OC1CCCCCC1)NCc1ncccn1 | 1,419,242,833 | [C][C][C@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][C][C][C][C][C][C][Ring1][#Branch1][N][C][C][=N][C][=C][C][=N][Ring1][=Branch1] |
Cc1ccncc1C(=O)N(C)[C@H](C)CNCc1nc(C(C)C)ns1 | 1,482,268,702 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][N][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][S][Ring1][Branch2] |
CC(C)[C@@H](OCCOCC1CC1)C(=O)O | 400,697,428 | [C][C][Branch1][C][C][C@@H1][Branch1][O][O][C][C][O][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][O] |
CC[C@@H](CNc1ccccc1)NC(=O)c1cc(S(C)(=O)=O)ccc1Br | 1,436,362,073 | [C][C][C@@H1][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][Br] |
C[C@H](CNC(=O)C1(C(N)=O)CC1)N(C)C(=O)c1nccs1 | 1,726,016,395 | [C][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=N][C][=C][S][Ring1][Branch1] |
CN(CCCNC(=O)[C@]1(C)CCCOC1)Cc1ccc(F)cc1F | 1,479,804,779 | [C][N][Branch2][Ring1][Ring2][C][C][C][N][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][C][O][C][Ring1][#Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] |
C1C[C@@H]2C[C@@H](NC[C@@H]3CO[C@H]4C[C@@H]3C4)[C@@H]1CN2 | 2,213,950,806 | [C][C][C@@H1][C][C@@H1][Branch1][=C][N][C][C@@H1][C][O][C@H1][C][C@@H1][Ring1][=Branch1][C][Ring1][Ring2][C@@H1][Ring1][#C][C][N][Ring1][#C] |
CC(C)(C)c1[nH]cnc1C(=O)N(CCO)CCNC(=O)C#CC1CC1 | 1,057,741,137 | [C][C][Branch1][C][C][Branch1][C][C][C][NH1][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][N][C][=Branch1][C][=O][C][#C][C][C][C][Ring1][Ring1] |
C[C@@H]1CCC[C@@H]1NC(=O)C(=O)NCc1cc(C#N)ccc1F | 1,332,564,796 | [C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][F] |
COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)Oc2ccc(NC(C)=O)cc2)cc1 | 15,623,263 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][=C] |
COCC[C@H]1COCCN1C(=O)c1ccc(C(=O)N2CCOC[C@@H]2CCOC)s1 | 462,775,646 | [C][O][C][C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][C][O][C][S][Ring1][P] |
CCc1nc(C)cn1[C@H](C)CNCCOC | 715,118,157 | [C][C][C][=N][C][Branch1][C][C][=C][N][Ring1][=Branch1][C@H1][Branch1][C][C][C][N][C][C][O][C] |
C[C@@H](CNC(=O)c1cc[nH]c1C1CC1)NC(=O)C[C@H](C)C(F)(F)F | 1,534,387,932 | [C][C@@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F] |
Cc1cc(CO)nc(=NCCCC(C)(C)C)[nH]1 | 1,970,371,339 | [C][C][=C][C][Branch1][Ring1][C][O][=N][C][=Branch1][=N][=N][C][C][C][C][Branch1][C][C][Branch1][C][C][C][NH1][Ring1][S] |
Cc1ccnc([C@@H](N)c2ccnnc2C)c1 | 1,976,270,502 | [C][C][=C][C][=N][C][Branch1][=C][C@@H1][Branch1][C][N][C][=C][C][=N][N][=C][Ring1][=Branch1][C][=C][Ring1][#C] |
CCOC(=O)[C@]1(F)CN(Cc2nc(C(C)(C)NC(=O)OC(C)(C)C)no2)CC12CCC2 | 1,473,634,085 | [C][C][O][C][=Branch1][C][=O][C@][Branch1][C][F][C][N][Branch2][Ring1][P][C][C][=N][C][Branch2][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][S][C][C][Ring2][Ring1][#Branch1][C][C][C][Ring1][Ring2] |
CC(C)(C)OC(=O)NC[C@H](CC(=O)N1CC(COCc2ccccc2)(C(=O)O)C1)C1CC1 | 2,256,745,612 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@H1][Branch2][Ring1][S][C][C][=Branch1][C][=O][N][C][C][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][S][C][C][C][Ring1][Ring1] |
CC(C)c1nnc(CN2CCO[C@@H](CCBr)C2)s1 | 2,066,446,852 | [C][C][Branch1][C][C][C][=N][N][=C][Branch1][#C][C][N][C][C][O][C@@H1][Branch1][Ring2][C][C][Br][C][Ring1][=Branch2][S][Ring1][#C] |
CN([C@@H]1CC[C@@H](CN)C1)C(C)(C)CC(=O)O | 1,991,887,556 | [C][N][Branch1][N][C@@H1][C][C][C@@H1][Branch1][Ring1][C][N][C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O] |
C[C@H](N)[C@@H](O[C@H]1CC(C)(C)C1(C)C)c1ccccc1Br | 2,204,942,920 | [C][C@H1][Branch1][C][N][C@@H1][Branch2][Ring1][C][O][C@H1][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] |
CN(Cc1ccccc1F)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@@]1(O)CCSC1 | 1,711,094,588 | [C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=N][N][=C][Branch1][=C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][N][Ring1][N][C][C@@][Branch1][C][O][C][C][S][C][Ring1][=Branch1] |
O=C(NNc1nc(-c2ccccn2)nc2c1CCC2)C1(CCF)CC1 | 290,795,101 | [O][=C][Branch2][Ring1][#Branch2][N][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][=C][Ring1][N][C][C][C][Ring1][Branch1][C][Branch1][Ring2][C][C][F][C][C][Ring1][=Branch1] |
CC(C)OC[C@H](O)COC(=O)C1(C)CCC1 | 762,914,805 | [C][C][Branch1][C][C][O][C][C@H1][Branch1][C][O][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Ring1][Branch1] |
CCCOc1cccc(CN[C@H](c2cccc(S(C)(=O)=O)c2)c2cc(F)ccc2F)c1 | 608,066,494 | [C][C][C][O][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][N][C@H1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][O] |
CN[C@H](c1csc(C)n1)[C@]1(C)COC[C@@H]1NC(=O)OC(C)(C)C | 406,376,564 | [C][N][C@H1][Branch1][O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C@][Branch1][C][C][C][O][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@]1(CCC(=O)NCCNC(=O)Cc2cc[nH]n2)CCC(=O)N1 | 1,292,604,327 | [C][C@][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][C][=C][NH1][N][=Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1] |
CO[C@]1(CN[C@H]2CCC[C@@H]2F)CCCOC1 | 1,982,649,011 | [C][O][C@][Branch1][O][C][N][C@H1][C][C][C][C@@H1][Ring1][Branch1][F][C][C][C][O][C][Ring1][=C] |
COc1ccc(OC)c2sc(NC(=O)c3nnc(C4CC4)o3)nc12 | 913,772,569 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][S][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2][=N][C][Ring2][Ring1][=Branch1][=Ring1][S] |
COCC#CCN1CCC(CNC(=O)[C@H]2CC(=O)N(C(C)C)C2)CC1 | 1,223,374,245 | [C][O][C][C][#C][C][N][C][C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2][C][C][Ring2][Ring1][Ring1] |
C[C@@H]1CCC[C@]1(OC[C@@H]1COCCO1)C(=O)O | 1,948,401,255 | [C][C@@H1][C][C][C][C@][Ring1][Branch1][Branch1][O][O][C][C@@H1][C][O][C][C][O][Ring1][=Branch1][C][=Branch1][C][=O][O] |
O=C(/C=C/c1cnc[nH]1)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3COc4ccccc4O3)C[C@@H]21 | 1,791,501,072 | [O][=C][Branch1][#Branch2][/C][=C][/C][=C][N][=C][NH1][Ring1][Branch1][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][Branch1] |
CCC[C@@H]1CCC[C@@H](NCc2c(Br)cnn2CC)CC1 | 2,150,656,307 | [C][C][C][C@@H1][C][C][C][C@@H1][Branch1][#C][N][C][C][=C][Branch1][C][Br][C][=N][N][Ring1][=Branch1][C][C][C][C][Ring1][P] |
CCS(=O)(=O)Nc1cc(OC)ccc1S(=O)(=O)N(CC(F)F)[C@H](C)C(=O)OC | 1,562,010,557 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C] |
NCc1ccc(C(=O)NCC2(CCOCc3ccccc3)CC2)nc1 | 2,032,564,799 | [N][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][Branch1][=N][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][N][=C][Ring2][Ring1][#Branch1] |
CC1(C)C[C@](C)(C(=O)N2CC[C@@H](NS(C)(=O)=O)C2)CN1 | 2,199,606,813 | [C][C][Branch1][C][C][C][C@][Branch1][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][C][N][Ring2][Ring1][Ring1] |
C[C@H]1CC[C@H](C(=O)N2CCCC2)C[C@@H]1N | 55,091,625 | [C][C@H1][C][C][C@H1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C@@H1][Ring1][=N][N] |
COC(=O)c1cc(C(=O)Nc2nnc(-c3ccccc3)s2)c[nH]1 | 432,419,153 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][=C][NH1][Ring2][Ring1][Ring1] |
CC(C)=CCN[C@H](C)[C@H]1CCCCN1C(=O)COCc1cccnc1 | 1,566,534,952 | [C][C][Branch1][C][C][=C][C][N][C@H1][Branch1][C][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
O=C(Nc1ccc2c(c1)CCC(=O)N2CC(F)(F)F)C(=O)N1CC[C@@](O)(C2CC2)C1 | 427,723,259 | [O][=C][Branch2][Ring1][=C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][O][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2] |
C[C@@H]1COCC[C@@H]1N[C@H]1CCCOCC1 | 249,242,830 | [C][C@@H1][C][O][C][C][C@@H1][Ring1][=Branch1][N][C@H1][C][C][C][O][C][C][Ring1][#Branch1] |
CCCc1noc2nc(CC)cc(C(=O)N3[C@@H](C)CN(C)C[C@@H]3C)c12 | 337,098,950 | [C][C][C][C][=N][O][C][=N][C][Branch1][Ring1][C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C][C@@H1][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1] |
Cc1[nH]nc(C(=O)N[C@H]2CCN(Cc3ccccc3)[C@H](C)C2)c1I | 1,621,216,308 | [C][C][NH1][N][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][Ring1][=C][C][=Ring2][Ring1][=Branch1][I] |
CC[C@H](C)[C@@H]1NCN([C@H]2C[C@@]23CC3(F)F)C1=O | 2,004,622,980 | [C][C][C@H1][Branch1][C][C][C@@H1][N][C][N][Branch1][=C][C@H1][C][C@@][Ring1][Ring1][C][C][Ring1][Ring1][Branch1][C][F][F][C][Ring1][N][=O] |
CN(CCc1cccc2ccccc12)C(=O)C(=O)Nc1ccc(N2CCNC(=O)C2)nc1 | 523,958,198 | [C][N][Branch1][P][C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][N][=C][Ring1][=N] |
C[C@@H]1NCC[C@@]1(C(=O)O)N1CC(C)(C)C[C@H]1C | 2,305,155,356 | [C][C@@H1][N][C][C][C@@][Ring1][Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Ring1][#Branch1][C] |
CCN(CCCNC(=O)C(N)=O)C(=O)COC1CCOCC1 | 1,352,342,715 | [C][C][N][Branch1][=C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][O][C][C][C][O][C][C][Ring1][=Branch1] |
CCC[C@H](NC(C)=O)C(=O)NC[C@@H]1CCN(C(=O)[C@@H]2CCC(=O)N2C)[C@H]1c1cccnc1 | 1,814,130,295 | [C][C][C][C@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C@H1][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
N[C@@H]1C[C@]2(C(=O)Nc3cccc4c3CCO4)C[C@H]12 | 2,042,797,045 | [N][C@@H1][C][C@][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][Branch1][C][C@H1][Ring1][P][Ring1][#C] |
COCCC[C@@H](C)C(=O)N1C[C@@H]2CN(Cc3ccc(C)cc3)C[C@@H]2C1 | 1,733,577,698 | [C][O][C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C@@H1][Ring1][=N][C][Ring1][S] |
O=C1CCN(CC2CC2)[C@@]12CCOC[C@@H]2F | 1,987,230,348 | [O][=C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C@@][Ring1][=Branch2][C][C][O][C][C@@H1][Ring1][=Branch1][F] |
Cc1cc(NC(=O)Cn2cncn2)cc(NC(=O)OC(C)(C)C)c1 | 870,736,137 | [C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=N][C][=N][Ring1][Branch1][=C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch1] |
CCOC(=O)CCCS(=O)(=O)N1C[C@@H](O)C(F)(F)C1 | 1,965,790,978 | [C][C][O][C][=Branch1][C][=O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][C][Ring1][Branch2] |
Cn1cnc(C(=O)N(CCCNC(=O)c2cn[nH]c2)C2CC2)n1 | 1,283,775,661 | [C][N][C][=N][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][S][C][C][C][N][C][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][=Branch1] |
CC[C@@H]1CC(=O)N(CCOCCCOC)C1 | 1,975,395,219 | [C][C][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][O][C][C][C][O][C][C][Ring1][=C] |
CC[C@@H](NC(N)=O)C(=O)Nc1cc([C@H]2CCCCN2C(=O)CCc2cnccn2)[nH]n1 | 1,817,996,129 | [C][C][C@@H1][Branch1][#Branch1][N][C][Branch1][C][N][=O][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][C][C][=C][N][=C][C][=N][Ring1][=Branch1][NH1][N][=Ring2][Ring1][Branch1] |
C[C@H](Sc1ccnc2cc(Cl)ccc12)C(=O)N[C@@H](C)[C@H]1CCCN(C2CCC2)C1 | 510,926,708 | [C][C@H1][Branch2][Ring1][Ring1][S][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@H1][C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][Ring1][#Branch2] |
C[C@]1(O)CCN(C(=O)[C@H]2CCCC23CCC3)C1 | 1,964,990,323 | [C][C@][Branch1][C][O][C][C][N][Branch1][P][C][=Branch1][C][=O][C@H1][C][C][C][C][Ring1][Branch1][C][C][C][Ring1][Ring2][C][Ring1][S] |
CN(C(=O)CN1C(=O)N[C@](C)(c2ccc(F)cc2)C1=O)[C@H](CCc1ccccc1)C(F)F | 1,595,979,290 | [C][N][Branch2][Ring1][P][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@][Branch1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][F] |
CCC[C@@H]1C[C@@H](NC[C@@H](O)CC)CO1 | 1,886,625,108 | [C][C][C][C@@H1][C][C@@H1][Branch1][=Branch2][N][C][C@@H1][Branch1][C][O][C][C][C][O][Ring1][O] |
O=C(C1CC(=C2CC2)C1)N1C[C@@H]2[C@@H](CO)C[C@H]2C1 | 2,061,645,365 | [O][=C][Branch1][=C][C][C][C][=Branch1][=Branch1][=C][C][C][Ring1][Ring1][C][Ring1][#Branch1][N][C][C@@H1][C@@H1][Branch1][Ring1][C][O][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch2] |
C[C@]1(CNCc2cnsn2)CCCS1 | 399,777,253 | [C][C@][Branch1][O][C][N][C][C][C][=N][S][N][=Ring1][Branch1][C][C][C][S][Ring1][=N] |
O[C@@]1(c2cc([C@@H]3CCCO3)no2)CCCOC1 | 2,007,248,398 | [O][C@@][Branch1][P][C][=C][C][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][=N][O][Ring1][#Branch2][C][C][C][O][C][Ring1][S] |
CSC1CCC(N[C@@H]2CC(C)(C)[C@H]2OCc2ccccc2)CC1 | 1,939,547,205 | [C][S][C][C][C][C][Branch2][Ring1][Branch2][N][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1] |
CC(C)c1noc2nc(C3CC3)cc(C(=O)Nc3cccc(-c4cn5cccnc5n4)c3)c12 | 614,836,676 | [C][C][Branch1][C][C][C][=N][O][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][=C][Ring1][#C][=C][Ring2][Ring1][=C][Ring2][Ring1][O] |
CC(C)[C@@H](CNC(=O)C(=O)N1C[C@@H](C)OC2(CCOCC2)C1)NC(=O)OC(C)(C)C | 806,338,774 | [C][C][Branch1][C][C][C@@H1][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |