smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
O=C(C[C@@]12CC[C@H]1CNC2)NCCNS(=O)(=O)C1CC1 | 2,207,566,409 | [O][=C][Branch1][=N][C][C@@][C][C][C@H1][Ring1][Ring2][C][N][C][Ring1][#Branch1][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1] |
COc1ccc(NC(=O)OC(C)(C)C)cc1C(=O)NCc1cn[nH]c1 | 2,221,621,698 | [C][O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][=N][NH1][C][=Ring1][Branch1] |
Cc1cnc(N)c([C@@H](N)c2ncc3n2CCC3)c1 | 2,316,390,436 | [C][C][=C][N][=C][Branch1][C][N][C][Branch1][P][C@@H1][Branch1][C][N][C][=N][C][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][=C][Ring1][P] |
CO[C@@H]1COC[C@@H]1NCC1(c2ccccc2)CC1 | 2,057,144,291 | [C][O][C@@H1][C][O][C][C@@H1][Ring1][Branch1][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2] |
Cc1n[nH]c(=N[C@]23CCN(C(=O)OC(C)(C)C)C[C@@H]2C3)c(C)c1C | 2,020,842,342 | [C][C][=N][NH1][C][=Branch2][Ring1][N][=N][C@][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Ring1][=N][C][Ring1][=C][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1][C] |
O=C([C@@H]1CC(c2ccccc2)=NN1)N1CCO[C@@]2(CCN(C(=O)[C@@H]3CCCOC3)C2)C1 | 1,785,494,134 | [O][=C][Branch2][Ring1][C][C@@H1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][O][N][C][C][O][C@@][Branch2][Ring1][Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C@@H1][C][C][C][O][C][Ring1][=Branch1][C][Ring1][=N][C][Ring2][Ring1][C] |
CC[C@@H](CNC(=O)c1ncc[nH]1)NC(=O)[C@@H]1COCCN1CC | 1,499,058,028 | [C][C][C@@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][=N][C][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][C] |
CCCN1CCC[C@@H](NC(=O)C[C@@H](C)OC)C1 | 1,267,913,893 | [C][C][C][N][C][C][C][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][O][C][C][Ring1][=C] |
Cn1ccc(CN[C@@H]2CCC[C@@H]3CCO[C@@H]32)n1 | 2,307,238,845 | [C][N][C][=C][C][Branch1][S][C][N][C@@H1][C][C][C][C@@H1][C][C][O][C@@H1][Ring1][Branch1][Ring1][=Branch2][=N][Ring1][S] |
O=C1NC2(CCCC2)C(=O)N1CCSc1ncc(-c2ccccc2)n1C[C@@H]1CCCO1 | 741,476,622 | [O][=C][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][S][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C@@H1][C][C][C][O][Ring1][Branch1] |
C[C@H](C#N)C(=O)N1CCO[C@@H](CNC(=O)c2c[nH]c3cccnc23)C1 | 944,681,645 | [C][C@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][N][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][Ring1] |
C[C@@H]1[C@H](C[C@@H](O)c2c(N)cnn2C)[C@@H]1C | 1,959,123,365 | [C][C@@H1][C@H1][Branch1][P][C][C@@H1][Branch1][C][O][C][=C][Branch1][C][N][C][=N][N][Ring1][=Branch1][C][C@@H1][Ring1][=N][C] |
Cc1nc(CC(=O)N2CCCN(c3cnc(C#N)cn3)CC2)n[nH]1 | 1,057,134,419 | [C][C][=N][C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][=C][N][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][C][Ring1][#C][=N][NH1][Ring2][Ring1][#Branch1] |
CN[C@@H]1CCC[C@H](N2CC[C@H](O)[C@@H]2C)CC1 | 1,914,310,893 | [C][N][C@@H1][C][C][C][C@H1][Branch1][N][N][C][C][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch1][C][C][C][Ring1][=C] |
CC(C)[C@@H](CO)C(=O)N(C)CC(C)(C)C | 258,894,386 | [C][C][Branch1][C][C][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C] |
O=C(NCCCCN1CCOCC1)NCc1ccccc1O | 299,463,515 | [O][=C][Branch1][=C][N][C][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O] |
CSCC[C@H](NC(=O)[C@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)c1nc2ccccc2[nH]1 | 9,858,677 | [C][S][C][C][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] |
CC1(C)CO[C@@H]1CN1C[C@]2(C)CC[C@@]1(CO)C2 | 2,022,080,230 | [C][C][Branch1][C][C][C][O][C@@H1][Ring1][Branch1][C][N][C][C@][Branch1][C][C][C][C][C@@][Ring1][#Branch1][Branch1][Ring1][C][O][C][Ring1][Branch2] |
CC[C@@H]1NCC[C@@H]1NC(=O)[C@]12C[C@H](C)[C@@H]1C2 | 1,977,085,025 | [C][C][C@@H1][N][C][C][C@@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C@][C][C@H1][Branch1][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1] |
Cc1ccc([C@H](C)CNC(=O)C(=O)N(C)C(C2CC2)C2CC2)cc1 | 287,846,241 | [C][C][=C][C][=C][Branch2][Ring1][S][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch1] |
O=C(Nc1ccc2nc(N3CCOCC3)oc2c1)C(=O)N1CC[C@H](n2cc(Cl)cn2)C1 | 574,947,858 | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][O][C][Ring1][O][=C][Ring1][#C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][O][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1][C][Ring1][O] |
C[C@@H](F)CNC(=O)CC[C@@H]1CCCNC1 | 1,927,981,324 | [C][C@@H1][Branch1][C][F][C][N][C][=Branch1][C][=O][C][C][C@@H1][C][C][C][N][C][Ring1][=Branch1] |
CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)NCCN1CCN(C(C)=O)CC1)C2=O | 60,516,326 | [C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][C][Ring2][Ring1][#Branch1][=O] |
CC[C@H](CNC(=O)C[C@@H]1COC(=O)C1)NC(=O)c1cnn(C)n1 | 1,375,048,100 | [C][C][C@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C@@H1][C][O][C][=Branch1][C][=O][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][N][=Ring1][=Branch1] |
C#CCN1CCN(c2nnc(C(=O)NC(CC)CC)n2CC2(COC)CCOCC2)CC1 | 1,539,428,441 | [C][#C][C][N][C][C][N][Branch2][Ring2][Ring2][C][=N][N][=C][Branch1][=N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][C][C][C][N][Ring1][=N][C][C][Branch1][Ring2][C][O][C][C][C][O][C][C][Ring1][=Branch2][C][C][Ring2][Ring1][=N] |
C[C@H]1CC[C@](C)(Nc2nc(=N)[nH]c3[nH]cnc23)C1 | 2,072,999,076 | [C][C@H1][C][C][C@][Branch1][C][C][Branch2][Ring1][C][N][C][=N][C][=Branch1][C][=N][NH1][C][NH1][C][=N][C][Ring1][#Branch2][=Ring1][Branch1][C][Ring1][P] |
CCOc1ncccc1C(=O)N[C@]1(CNCCF)CCCC[C@H]1C | 1,269,677,838 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@][Branch1][=Branch1][C][N][C][C][F][C][C][C][C][C@H1][Ring1][O][C] |
CO[C@@H]1CCN(Cc2ccccc2N)[C@H]1C | 1,896,030,391 | [C][O][C@@H1][C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][Ring1][=N][C] |
CCc1cnn(C)c1[C@H](O)COC(C)C | 1,930,895,170 | [C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C@H1][Branch1][C][O][C][O][C][Branch1][C][C][C] |
CO[C@@H]1CCC[C@@H]1N[C@@H]1CCN(C)C1(C)C | 1,898,000,065 | [C][O][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][C@@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1][Branch1][C][C][C] |
CC[C@H](C)C(=O)CN1C[C@@H]2C[C@@]2(COC)C1 | 1,978,983,026 | [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C@@H1][C][C@@][Ring1][Ring1][Branch1][Ring2][C][O][C][C][Ring1][=Branch2] |
CC(C)[C@](C)(CNC(=O)OC(C)(C)C)Nc1nc(F)ncc1N | 1,977,689,958 | [C][C][Branch1][C][C][C@][Branch1][C][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=N][C][Branch1][C][F][=N][C][=C][Ring1][#Branch1][N] |
Cc1cc(F)ccc1CN[C@]1(CO)CCN(C(=O)OC(C)(C)C)C1 | 2,016,030,122 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][N][C@][Branch1][Ring1][C][O][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C] |
C[C@@H]1CN(Cc2ccc(C(=O)Nc3cccn(CCS(C)(=O)=O)c3=O)cc2)C[C@@H](C)O1 | 760,772,927 | [C][C@@H1][C][N][Branch2][Ring2][Branch2][C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][N][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][N][=O][C][=C][Ring2][Ring1][=Branch1][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][=C] |
C[C@@H]1N(C(=O)c2c3c(nc4ccccc24)/C(=C/c2ccco2)CC3)CCC12CCOCC2 | 541,765,172 | [C][C@@H1][N][Branch2][Ring2][Branch1][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][O][Ring1][Branch1][C][C][Ring2][Ring1][C][C][C][C][Ring2][Ring1][#Branch2][C][C][O][C][C][Ring1][=Branch1] |
CCCN[C@H](CCN(C(=O)OC(C)(C)C)C(C)C)C1CC(CC)C1 | 2,002,336,434 | [C][C][C][N][C@H1][Branch2][Ring1][Branch2][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][Ring1][C][C][C][Ring1][=Branch1] |
CC(C)[C@H](CNC(=O)[C@@]1(C)CCCCNC1=O)NC(=O)[C@@H]1CCC(=O)N1C(C)C | 2,325,823,940 | [C][C][Branch1][C][C][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][C][C][N][C][Ring1][Branch2][=O][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Branch1][C][C][C] |
CC[C@@H](C)CC(=O)NC[C@H]1CN(C(=O)CC(C)=C(C)C)CCCO1 | 1,339,985,485 | [C][C][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][Branch1][C][C][=C][Branch1][C][C][C][C][C][C][O][Ring1][#C] |
CN(C)CC1(F)CCN(Cc2cccc(Br)c2N)CC1 | 2,362,059,877 | [C][N][Branch1][C][C][C][C][Branch1][C][F][C][C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][C][C][Ring1][S] |
O=C(Cn1c(C2CC2)nnc1N1CC[C@H](C(=O)NCC(F)(F)F)C1)NCC(F)(F)F | 1,556,015,182 | [O][=C][Branch2][Ring2][#Branch1][C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][N][=C][Ring1][Branch2][N][C][C][C@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=N][N][C][C][Branch1][C][F][Branch1][C][F][F] |
CCO[C@@H]1C[C@@H]1[C@H](N)CCC1CCOCC1 | 689,981,539 | [C][C][O][C@@H1][C][C@@H1][Ring1][Ring1][C@H1][Branch1][C][N][C][C][C][C][C][O][C][C][Ring1][=Branch1] |
NN[C@@H](c1ncc(Cl)s1)C1(F)CC1 | 2,209,333,932 | [N][N][C@@H1][Branch1][O][C][=N][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][Branch1][C][F][C][C][Ring1][Ring2] |
C[C@@H]1CC[C@@H](C(=O)N2C[C@@H](C)O[C@H](C)C2)NC1 | 1,907,090,606 | [C][C@@H1][C][C][C@@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][N][C][Ring1][S] |
C[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1CN(C)C[C@@H]1NC[C@H]2C[C@@H]21 | 1,947,671,829 | [C][C@@H1][C][C@@H1][Ring1][Ring1][C@@H1][C][C@@H1][Ring1][Ring1][C][N][Branch1][C][C][C][C@@H1][N][C][C@H1][C][C@@H1][Ring1][Ring1][Ring1][=Branch1] |
Cc1cncc(C(=O)N2CC[C@H](CNC(=O)CNC(=O)C(F)(F)F)[C@@H]2c2cccnc2)c1 | 1,813,099,216 | [C][C][=C][N][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C@@H1][Ring1][P][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][#C] |
C[C@@H](O)c1ccc(Br)cc1N1CCCCCCCC1 | 321,820,102 | [C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][C][C][C][C][C][C][C][Ring1][=Branch2] |
COc1cc(C)c(-n2cc(N)cn2)cn1 | 1,209,868,798 | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][O][N][C][=C][Branch1][C][N][C][=N][Ring1][=Branch1][C][=N][Ring1][=N] |
COC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 | 1,530,963,432 | [C][O][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][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C] |
COCc1ccc(OC)c(S(=O)(=O)NCC(=O)N2CCN(Cc3ccccc3)CC2)c1 | 1,463,043,737 | [C][O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][N] |
CCCC1CC(NC[C@@H]2CCOC[C@H]2N)C1 | 1,984,741,278 | [C][C][C][C][C][C][Branch1][N][N][C][C@@H1][C][C][O][C][C@H1][Ring1][=Branch1][N][C][Ring1][=N] |
N[C@]12CC[C@H]1CN(C(=O)[C@@H]1C[C@H]3C[C@H]1[C@@H]1C[C@@H]31)C2 | 1,917,556,609 | [N][C@][C][C][C@H1][Ring1][Ring2][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@@H1][C][C@H1][C][C@H1][Ring1][Branch1][C@@H1][C][C@@H1][Ring1][=Branch1][Ring1][Ring1][C][Ring1][P] |
CC(C)(C)OC(=O)N(CC(=O)N1CCC[C@H](c2cnc[nH]2)C1)C1CC1 | 2,060,756,817 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][Branch2][C][=C][N][=C][NH1][Ring1][Branch1][C][Ring1][O][C][C][C][Ring1][Ring1] |
Cc1cncc(CCNC(=O)CO[C@H]2CCCc3ccccc32)n1 | 619,201,539 | [C][C][=C][N][=C][C][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][O][C@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][Ring2][Ring1][#Branch1] |
COCc1c(Br)cccc1NC(=O)C(=O)NCCn1c(C)nnc1S | 780,093,748 | [C][O][C][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][S] |
C[C@H](CC(=O)NC1(CCO)CN(CC2CCCCC2)C1)n1cccc1 | 1,425,133,045 | [C][C@H1][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][O][C][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=C][N][C][=C][C][=C][Ring1][Branch1] |
CNC[C@H]1CC[C@H]1CN1C[C@H]2C[C@H]1C(F)(F)C2 | 2,215,727,731 | [C][N][C][C@H1][C][C][C@H1][Ring1][Ring2][C][N][C][C@H1][C][C@H1][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1] |
Cc1ccc([C@@H](C)C(=O)N[C@H](C)C2CN(Cc3cccnc3)C2)o1 | 1,422,742,819 | [C][C][=C][C][=C][Branch2][Ring1][#C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][O][O][Ring2][Ring1][#Branch1] |
CCC#CC[C@@H]1C(=O)CC[C@@H]1CC(=O)O | 150,265,492 | [C][C][C][#C][C][C@@H1][C][=Branch1][C][=O][C][C][C@@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][O] |
C[C@H](CNC(=O)[C@@]1(O)CCCC(C)(C)C1)N1CCc2ccccc2C1 | 1,362,008,976 | [C][C@H1][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C@@][Branch1][C][O][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] |
CC(=O)N(c1nc(CNCCc2nc3ccccc3s2)cs1)c1ccc(F)cc1F | 679,652,006 | [C][C][=Branch1][C][=O][N][Branch2][Ring1][=N][C][=N][C][Branch2][Ring1][C][C][N][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][S][Ring2][Ring1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] |
CCn1ccc([C@@H](N)C(C)(C)N2CCCC2)n1 | 2,248,912,429 | [C][C][N][C][=C][C][Branch2][Ring1][Ring1][C@@H1][Branch1][C][N][C][Branch1][C][C][Branch1][C][C][N][C][C][C][C][Ring1][Branch1][=N][Ring1][#C] |
CCc1nnc(N2CCN(c3cc(C)nc(C(C)C)n3)CC2)n1CCCN1CCCCC1 | 1,744,704,955 | [C][C][C][=N][N][=C][Branch2][Ring1][=C][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][Branch1][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][#Branch2][C][C][Ring1][S][N][Ring2][Ring1][Branch1][C][C][C][N][C][C][C][C][C][Ring1][=Branch1] |
C[S@](=O)[C@H]1CC[C@@H](NC(=O)Cc2ccccc2OC2CCCC2)C1 | 1,458,042,063 | [C][S@][=Branch1][C][=O][C@H1][C][C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][Branch1] |
CCC(CC)N(C)[C@@H](CNCCOC)COC | 2,023,859,008 | [C][C][C][Branch1][Ring1][C][C][N][Branch1][C][C][C@@H1][Branch1][#Branch1][C][N][C][C][O][C][C][O][C] |
Cc1nnn(NC(=O)CCCC[C@@H]2CCSS2)c1C | 914,011,836 | [C][C][N][=N][N][Branch1][P][N][C][=Branch1][C][=O][C][C][C][C][C@@H1][C][C][S][S][Ring1][Branch1][C][=Ring1][P][C] |
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCCC(=O)Nc1cccc(Br)c1 | 1,135,660,829 | [C][C][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][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] |
C[C@H](CCN1C[C@@H]2[C@@H](CO)[C@@H]2C1)C(F)(F)F | 1,989,303,356 | [C][C@H1][Branch1][P][C][C][N][C][C@@H1][C@@H1][Branch1][Ring1][C][O][C@@H1][Ring1][Branch1][C][Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][F] |
CCC[C@@](C)(CO)NCc1cnsn1 | 1,928,844,030 | [C][C][C][C@@][Branch1][C][C][Branch1][Ring1][C][O][N][C][C][C][=N][S][N][=Ring1][Branch1] |
C[C@@H]1OC2([C@H](O)[C@H]3CCC3(C)C)CC1(N)C2 | 2,243,114,955 | [C][C@@H1][O][C][Branch1][#C][C@H1][Branch1][C][O][C@H1][C][C][C][Ring1][Ring2][Branch1][C][C][C][C][C][Ring1][=N][Branch1][C][N][C][Ring1][=N] |
Cc1ccc(NC(=O)NC[C@@H]2COc3ccccc3O2)c2[nH]ncc12 | 347,236,804 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][NH1][N][=C][C][Ring2][Ring1][Branch2][=Ring1][Branch1] |
C[C@H](CNC(=O)OC(C)(C)C)[C@](C)(O)CCN | 1,951,517,278 | [C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@][Branch1][C][C][Branch1][C][O][C][C][N] |
Cn1c([C@@H]2CNC[C@@H]2F)nc2cc(F)ccc21 | 2,008,012,573 | [C][N][C][Branch1][=Branch2][C@@H1][C][N][C][C@@H1][Ring1][Branch1][F][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][S] |
C[C@H](CNCc1ccccc1C#N)NC(=O)CCCN(C)C | 1,406,392,121 | [C][C@H1][Branch1][=C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][N][C][=Branch1][C][=O][C][C][C][N][Branch1][C][C][C] |
CC[C@@H]1C[C@H]1CNC(=O)[C@]1(CCF)CCCN1 | 1,911,139,250 | [C][C][C@@H1][C][C@H1][Ring1][Ring1][C][N][C][=Branch1][C][=O][C@][Branch1][Ring2][C][C][F][C][C][C][N][Ring1][Branch2] |
CC(C)[C@@H](CN)N(C)C[C@@H]1C[C@@H]1CF | 1,890,215,671 | [C][C][Branch1][C][C][C@@H1][Branch1][Ring1][C][N][N][Branch1][C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][F] |
CCc1noc(C)c1Cn1cc(C(C)(C)N)nn1 | 641,056,113 | [C][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][N][N][=N][Ring1][=Branch2] |
C#CCN(CC)c1nnc(-c2noc3c2COCC3)n1CCCN1CCCO[C@H](C)C1 | 1,588,314,740 | [C][#C][C][N][Branch1][Ring1][C][C][C][=N][N][=C][Branch1][=C][C][=N][O][C][=C][Ring1][Branch1][C][O][C][C][Ring1][=Branch1][N][Ring1][=C][C][C][C][N][C][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2] |
COC1CC(N(C)[C@]2(CN)CCCSC2)C1 | 1,914,775,069 | [C][O][C][C][C][Branch1][P][N][Branch1][C][C][C@][Branch1][Ring1][C][N][C][C][C][S][C][Ring1][Branch2][C][Ring1][=C] |
CC(=O)N1CC[C@H](C(O)=Nc2ccc3c(c2)N(C)C(=O)CO3)C1 | 329,113,839 | [C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][N][C][Branch1][C][O][=N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][O][Ring1][=Branch2][C][Ring2][Ring1][Ring2] |
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccc(-n2ccnn2)c1 | 534,462,243 | [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][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][=C][Ring1][O] |
COCCCCC(=O)N[C@H]1C[C@H](C)N(C(=O)C(F)=C2CCCC2)C1 | 1,735,327,382 | [C][O][C][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][Branch1][C][F][=C][C][C][C][C][Ring1][Branch1][C][Ring1][#C] |
C=C(Cl)CN1CCCC[C@@H]1CNC(=O)c1nccnc1C(N)=O | 1,024,790,984 | [C][=C][Branch1][C][Cl][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][N][=O] |
COC1(CN(C)C[C@H](N)[C@@H]2C[C@@H]3C[C@@H]3C2)CC1 | 2,004,660,222 | [C][O][C][Branch2][Ring1][Branch1][C][N][Branch1][C][C][C][C@H1][Branch1][C][N][C@@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][C][C][Ring1][#C] |
COc1ncccc1CN[C@H]1CCCC12CN(C(=O)OC(C)(C)C)C2 | 1,918,303,427 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C@H1][C][C][C][C][Ring1][Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O] |
CN[C@H](CCC(C)(C)OC)[C@H](NC(=O)OC(C)(C)C)[C@@H]1CCOC1 | 2,019,717,329 | [C][N][C@H1][Branch1][N][C][C][C][Branch1][C][C][Branch1][C][C][O][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][C][C][O][C][Ring1][Branch1] |
C[C@H](CC(=O)N1C[C@@H](O)C[C@H](NC(=O)OC(C)(C)C)C1)c1ccc(Br)cc1 | 2,168,125,817 | [C][C@H1][Branch2][Ring1][P][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] |
CC/C=C\CCN1CC[C@H]2CC[C@@H](C1)N2C(=O)c1csc(O)n1 | 1,323,693,258 | [C][C][/C][=C][\C][C][N][C][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch2][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][O][=N][Ring1][=Branch1] |
C[C@@H]1CCS[C@H]1[C@@H](NN)c1cncc(F)c1 | 1,937,998,086 | [C][C@@H1][C][C][S][C@H1][Ring1][Branch1][C@@H1][Branch1][Ring1][N][N][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
O=C(NCc1ccc(Cl)nc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 | 918,405,378 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][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] |
CC(C)(O)[C@H](O)CN1CCc2ccsc2C1 | 1,655,791,953 | [C][C][Branch1][C][C][Branch1][C][O][C@H1][Branch1][C][O][C][N][C][C][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=Branch2] |
CN(CC(C)(C)CNCC1CCCC1)C(=O)[C@@H]1CCc2c[nH]nc2C1 | 1,424,894,782 | [C][N][Branch2][Ring1][Ring1][C][C][Branch1][C][C][Branch1][C][C][C][N][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][=C][NH1][N][=C][Ring1][Branch1][C][Ring1][=Branch2] |
Cn1ncc([C@H](NN)c2cc(Cl)cc(Br)c2)c1F | 2,220,173,164 | [C][N][N][=C][C][Branch2][Ring1][Ring2][C@H1][Branch1][Ring1][N][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Br][=C][Ring1][Branch2][=C][Ring1][S][F] |
Cc1ncc(C(=O)N(C)C[C@H](C)NC(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)s1 | 1,738,795,121 | [C][C][=N][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][=C][C@H1][Ring1][=Branch1][C][C][Ring1][=Branch1][S][Ring2][Ring1][#Branch1] |
CNC(=O)c1ccsc1NC(=O)c1cn(C)nc1-c1ccc(C)o1 | 1,462,905,709 | [C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1] |
Cc1cc(CNC[C@]2(C)CCN(C(=O)[C@@]34COC[C@@H]3C4)C2)c(C)s1 | 1,446,574,876 | [C][C][=C][C][Branch2][Ring1][=C][C][N][C][C@][Branch1][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@][C][O][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1][C][Ring1][=C][=C][Branch1][C][C][S][Ring2][Ring1][#Branch1] |
N[C@@H]1CCN(c2ccc(CO)cn2)CC12CCC2 | 2,037,437,596 | [N][C@@H1][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][O][C][=N][Ring1][Branch2][C][C][Ring1][=C][C][C][C][Ring1][Ring2] |
CCCCCCC(=O)NCC1CN(C(=O)c2ccncc2Cl)C1 | 1,530,899,003 | [C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl][C][Ring1][=N] |
O=C(O)CCCCCNC(=O)C(F)(F)C1CC1 | 1,912,506,154 | [O][=C][Branch1][C][O][C][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][C][C][C][Ring1][Ring1] |
CCc1[nH]ccc1C(=O)N[C@H]1CCCN(C(=O)CCC(F)F)[C@H]1C | 1,405,492,315 | [C][C][C][NH1][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][C][F][F][C@H1][Ring1][=N][C] |
Cc1ncccc1CCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3snnc3C)C[C@@H]21 | 1,785,125,761 | [C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][S][N][=N][C][=Ring1][Branch1][C][C][C@@H1][Ring1][=C][Ring1][P] |