smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
O[C@@H]1CCCCC[C@H]1NCCCc1cnoc1 | 1,943,061,839 | [O][C@@H1][C][C][C][C][C][C@H1][Ring1][#Branch1][N][C][C][C][C][C][=N][O][C][=Ring1][Branch1] |
COc1cccc([C@H](N)[C@@H]2C[C@H](C)CCN2)n1 | 2,000,252,704 | [C][O][C][=C][C][=C][C][Branch1][S][C@H1][Branch1][C][N][C@@H1][C][C@H1][Branch1][C][C][C][C][N][Ring1][#Branch1][=N][Ring1][#C] |
C[C@@H](C[S@](C)=O)NC(=O)N1C[C@@H]2COC[C@]2(C(=O)O)C1 | 595,260,777 | [C][C@@H1][Branch1][#Branch1][C][S@][Branch1][C][C][=O][N][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C@][Ring1][Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][O] |
O=C(Nc1ccc(-c2nc3cccc(Cl)c3s2)cc1)C(=O)Nc1cccc2c1CCO2 | 484,873,406 | [O][=C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][P][C][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][=C][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][Branch1] |
Cc1nc(C)c([C@@H](C)N(C)Cc2nc(-c3ccco3)oc2C)s1 | 106,878,875 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][O][C@@H1][Branch1][C][C][N][Branch1][C][C][C][C][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][C][=Ring1][#Branch2][C][S][Ring2][Ring1][=Branch1] |
CCC[C@H]1CCC[C@H]1C(=O)N(C)CCN(C)Cc1ncc(C)cn1 | 1,482,608,507 | [C][C][C][C@H1][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][C][C][C][C][=N][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1] |
CC[C@H](NC(N)=O)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cnccc1C(F)(F)F | 1,795,076,886 | [C][C][C@H1][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
Cc1noc2nc(N(C)CC(=O)O)ccc12 | 212,421,165 | [C][C][=N][O][C][=N][C][Branch1][O][N][Branch1][C][C][C][C][=Branch1][C][=O][O][=C][C][=C][Ring1][#C][Ring1][N] |
C/C=C(/C)C(=O)N[C@H](C)[C@H](C)NC(=O)c1cc2ccc(OC)cc2[nH]1 | 1,725,920,883 | [C][/C][=C][Branch1][C][/C][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][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][NH1][Ring1][O] |
COc1cc(N(C)[C@@H]2CCC[C@H]2O)ccc1C=O | 2,084,043,577 | [C][O][C][=C][C][Branch1][=N][N][Branch1][C][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][O][=C][C][=C][Ring1][=C][C][=O] |
Cc1ccc(CN2C(=O)CC[C@@H]2C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2C)cc1 | 778,269,013 | [C][C][=C][C][=C][Branch2][Ring2][=Branch2][C][N][C][=Branch1][C][=O][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C@@H1][Ring1][=N][C][C][=C][Ring2][Ring1][=C] |
CCC[C@](CN)(COC)N(C)CC1CC1 | 1,957,490,674 | [C][C][C][C@][Branch1][Ring1][C][N][Branch1][Ring2][C][O][C][N][Branch1][C][C][C][C][C][C][Ring1][Ring1] |
C[C@H](C(N)=O)N(C)CCN(C)C(=O)C(=O)Nc1ccccc1 | 1,715,524,278 | [C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][N][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1ccncc1CNC/C=C/CNC(=O)C(C)(C)C(C)(F)F | 1,716,369,554 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][N][C][/C][=C][/C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][F][F] |
CCN(CCNC(=O)COC(C)(C)C)C(=O)c1cc(C#N)c[nH]1 | 1,373,792,424 | [C][C][N][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][C][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][NH1][Ring1][#Branch1] |
CCN(CC)CC(=O)N1CC(CNC(=O)c2[nH]c(O)nc2C)C1 | 1,387,887,785 | [C][C][N][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][NH1][C][Branch1][C][O][=N][C][=Ring1][=Branch1][C][C][Ring1][#C] |
CC[C@@]1(C(=O)c2ccnn2C(F)F)CCCN1 | 2,304,318,186 | [C][C][C@@][Branch1][P][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][Branch1][C][F][F][C][C][C][N][Ring1][#C] |
COc1cncc(CNC[C@H](C)NC(=O)[C@@H]2CCC(=O)N2)n1 | 1,367,767,578 | [C][O][C][=C][N][=C][C][Branch2][Ring1][#Branch1][C][N][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] |
FC12COC(C=C3CCC4(CNC4)C3)(C1)C2 | 1,905,211,304 | [F][C][C][O][C][Branch1][S][C][=C][C][C][C][Branch1][=Branch1][C][N][C][Ring1][Ring2][C][Ring1][Branch2][Branch1][Ring2][C][Ring1][=C][C][Ring1][#C] |
CC(C)(C)CCN[C@H]1C[C@H](NC(=O)CCCOC2CCOCC2)C1 | 1,566,809,955 | [C][C][Branch1][C][C][Branch1][C][C][C][C][N][C@H1][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][O][C][C][C][O][C][C][Ring1][=Branch1][C][Ring1][P] |
C[C@H]1C(=O)CCN(C(=O)c2cccc(O)c2)[C@@H]1C | 2,321,134,447 | [C][C@H1][C][=Branch1][C][=O][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C@@H1][Ring1][S][C] |
CCCCOCCn1c(-c2cccnc2)nnc1N1CCN(c2ccc(F)cn2)CC1 | 1,614,578,105 | [C][C][C][C][O][C][C][N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][C][Ring1][=N] |
C[C@@H]1CCN(C(=O)C2CC=CC2)C[C@H]1CNC(=O)COC1CCCC1 | 1,281,420,722 | [C][C@@H1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][C][C@H1][Ring1][=N][C][N][C][=Branch1][C][=O][C][O][C][C][C][C][C][Ring1][Branch1] |
C=CC(=O)N[C@@H](C)C(=O)N1CCC(OC2CCN(C(=O)c3ccc(OC)cc3)CC2)CC1 | 1,838,428,822 | [C][=C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][N][O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring1][S][C][C][Ring2][Ring1][#Branch1] |
CN(Cc1ccccc1)c1ccc(NC(=O)N2CCC[C@H]2c2nc3ccccc3s2)cc1 | 918,048,007 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1] |
N=C(NO)[C@H](CNCC(F)(F)F)C1CC1 | 397,244,932 | [N][=C][Branch1][Ring1][N][O][C@H1][Branch1][N][C][N][C][C][Branch1][C][F][Branch1][C][F][F][C][C][C][Ring1][Ring1] |
CCO[C@@H]1CN(C(=O)c2ccc(C)n2C)C[C@H]1CNCCC(C)(C)C | 1,691,740,633 | [C][C][O][C@@H1][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][C][C@H1][Ring1][=C][C][N][C][C][C][Branch1][C][C][Branch1][C][C][C] |
COc1ccc(Cn2ccc(NC(=O)C(=O)N[C@H](c3nnc4ccccn34)C(C)C)n2)cc1 | 426,694,175 | [C][O][C][=C][C][=C][Branch2][Ring2][N][C][N][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch1][=C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][C][C][=N][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][#C] |
CCC[C@@H]1COCCN1C[C@@H](N)[C@H]1CC1(C)C | 2,024,233,843 | [C][C][C][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][C@@H1][Branch1][C][N][C@H1][C][C][Ring1][Ring1][Branch1][C][C][C] |
CC/C(C)=C/C(=O)NC[C@H](C)N(C)CC(=O)N1CCCC[C@@H]1CC | 1,485,301,381 | [C][C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C] |
CC(C)c1[nH]nc(C(=O)N2CC[C@@H]2C2CC2)c1N | 2,028,298,030 | [C][C][Branch1][C][C][C][NH1][N][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C@@H1][Ring1][Ring2][C][C][C][Ring1][Ring1][C][=Ring1][=C][N] |
C[C@@H](C#N)CN(C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCN(C)CC1 | 509,549,337 | [C][C@@H1][Branch1][Ring1][C][#N][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] |
COC(=O)N1CCC([C@H](C)NC(=S)Nc2ccc(F)cc2)CC1 | 492,328,689 | [C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] |
O=C(Nc1ccccc1O)[C@@H]1CCCN1C(=O)c1cccc(F)c1 | 1,859,192,239 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
Cc1nc(C(=O)C23CCC(CC2)OC3)cn1C | 2,017,671,990 | [C][C][=N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][Ring1][Branch2][=C][N][Ring1][#C][C] |
CCOC(=O)[C@@H]1CC[C@H](C(=O)NC2CC2)C1 | 864,429,190 | [C][C][O][C][=Branch1][C][=O][C@@H1][C][C][C@H1][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][Ring1][O] |
O=C(c1cc(-c2ccccn2)no1)N1CCCC[C@H]1[C@@H]1CCCO1 | 1,649,355,361 | [O][=C][Branch2][Ring1][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][N][C][C][C][C][C@H1][Ring1][=Branch1][C@@H1][C][C][C][O][Ring1][Branch1] |
CC(C)(O)Cn1c(-c2ccc[nH]2)nnc1N1CCN(CC(=O)Nc2ccc(F)cc2)CC1 | 1,359,603,375 | [C][C][Branch1][C][C][Branch1][C][O][C][N][C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][=N][N][=C][Ring1][#Branch2][N][C][C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P] |
C[C@@H]1C[C@H]1N(c1ccccc1)S(=O)(=O)c1cnn(CC2CC2)c1 | 840,954,440 | [C][C@@H1][C][C@H1][Ring1][Ring1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Ring1][=Branch2] |
CCOCc1nnc(N2CC[C@H](C)C(C)(C)C2)n1CCNS(=O)(=O)Cc1ccon1 | 1,767,821,776 | [C][C][O][C][C][=N][N][=C][Branch2][Ring1][C][N][C][C][C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][N][Ring1][=C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][O][N][=Ring1][Branch1] |
COC(=O)CC1(NC(=O)c2ccc(N3CCCCC3)cc2)CCC1 | 427,459,065 | [C][O][C][=Branch1][C][=O][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][C][C][Ring2][Ring1][Ring1] |
CCOC(=O)C[C@@H]1CCCN1CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 | 1,320,764,844 | [C][C][O][C][=Branch1][C][=O][C][C@@H1][C][C][C][N][Ring1][Branch1][C][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] |
CC[C@H](COC[C@H]1CNCC[C@@H]1C)N(C)C | 1,983,906,505 | [C][C][C@H1][Branch1][=N][C][O][C][C@H1][C][N][C][C][C@@H1][Ring1][=Branch1][C][N][Branch1][C][C][C] |
N[C@H]1CC[C@H](C(=O)NC23CCC(F)(CC2)C3)C1 | 1,997,947,519 | [N][C@H1][C][C][C@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][F][Branch1][Branch1][C][C][Ring1][#Branch1][C][Ring1][Branch2][C][Ring1][S] |
CCO[C@]1(c2nnc(N3CC[C@@H](CN4CCOCC4)C3)n2C[C@H](CC)OC)CCOC1 | 1,765,877,747 | [C][C][O][C@][Branch2][Ring2][Branch1][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][C][C@@H1][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N][N][Ring1][P][C][C@H1][Branch1][Ring1][C][C][O][C][C][C][O][C][Ring2][Ring1][N] |
C[C@@]1(C(=O)Nc2n[nH]cc2I)CC(c2cccc(Cl)c2F)=NO1 | 1,148,286,018 | [C][C@@][Branch1][=C][C][=Branch1][C][=O][N][C][=N][NH1][C][=C][Ring1][Branch1][I][C][C][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][=N][O][Ring2][Ring1][=Branch1] |
C[C@H]([C@@H]1CCN1)N(C)C1Cc2ccccc2C1 | 1,999,882,643 | [C][C@H1][Branch1][#Branch1][C@@H1][C][C][N][Ring1][Ring2][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2] |
COc1cncc(/C=C\CCN[C@@](C)(CO)c2cccc(O)c2)c1 | 581,604,999 | [C][O][C][=C][N][=C][C][Branch2][Ring1][=Branch2][/C][=C][\C][C][N][C@@][Branch1][C][C][Branch1][Ring1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=C][Ring2][Ring1][=Branch1] |
COC[C@@]1(O)CCCN(CC(C)(C)C(C)=O)C1 | 1,946,459,680 | [C][O][C][C@@][Branch1][C][O][C][C][C][N][Branch1][=C][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][=O][C][Ring1][=C] |
COC(C)(C)[C@H](O)CCN(C)[C@@H]1CCC[C@H]1F | 2,006,781,925 | [C][O][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][O][C][C][N][Branch1][C][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][F] |
CO[C@@H]([C@H](C)NCC1(C)CNC1)C(F)(F)F | 1,991,824,605 | [C][O][C@@H1][Branch1][S][C@H1][Branch1][C][C][N][C][C][Branch1][C][C][C][N][C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F] |
CC[C@@H](C)CNCCOCCOCCOC | 125,778,849 | [C][C][C@@H1][Branch1][C][C][C][N][C][C][O][C][C][O][C][C][O][C] |
CCC[C@@H](C)N(C)C(=O)[C@H]1CNC(C)(C)CO1 | 1,966,841,701 | [C][C][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][N][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][Branch2] |
CCC(=O)c1ccc(OCC(=O)N2CC(C3CCOCC3)C2)cc1 | 669,733,645 | [C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] |
C=CCNC1CC2(C1)CC(NC(=O)c1c(C)nn(C)c1OC)C2 | 965,312,525 | [C][=C][C][N][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][O][C][C][Ring1][P] |
CN(C)S(=O)(=O)c1ccc(O)c(C(=O)N[C@@]2(C#N)CCOC2)c1 | 358,450,505 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][P][C][=Branch1][C][=O][N][C@@][Branch1][Ring1][C][#N][C][C][O][C][Ring1][#Branch1][=C][Ring1][P] |
C[C@@H](F)[C@H](N)C(=O)N[C@H]1CC[C@@H]1C(C)(C)C | 1,902,709,537 | [C][C@@H1][Branch1][C][F][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Ring1][Ring2][C][Branch1][C][C][Branch1][C][C][C] |
Cc1ccc(CNC[C@@H]2OC(=O)NC2(C)C)cc1Br | 2,230,846,410 | [C][C][=C][C][=C][Branch2][Ring1][C][C][N][C][C@@H1][O][C][=Branch1][C][=O][N][C][Ring1][=Branch1][Branch1][C][C][C][C][=C][Ring1][P][Br] |
CC1(C)COC[C@H]1Nc1cccc(C(N)=O)c1N | 313,057,713 | [C][C][Branch1][C][C][C][O][C][C@H1][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][N] |
N[C@@H](Cc1ccncc1F)c1ccsn1 | 1,931,398,402 | [N][C@@H1][Branch1][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][F][C][C][=C][S][N][=Ring1][Branch1] |
CN[C@H](C)Cc1nc2ccc(COC)cc2[nH]1 | 2,248,906,660 | [C][N][C@H1][Branch1][C][C][C][C][=N][C][=C][C][=C][Branch1][Ring2][C][O][C][C][=C][Ring1][=Branch2][NH1][Ring1][N] |
CCCCN(CCCC)[C@@H](c1cccc(Br)c1)[C@H](C)N | 109,678,531 | [C][C][C][C][N][Branch1][Branch1][C][C][C][C][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C@H1][Branch1][C][C][N] |
C[C@H](c1ccccc1)N(C)C(=O)Cn1c(=O)c(C#N)cn(C)c1=O | 11,460,503 | [C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][N][Branch1][C][C][C][Ring1][#Branch2][=O] |
Cc1c(C(=O)N2CCO[C@@]3(CCN(C(=O)c4cnncc4C(=O)O)C3)C2)ccc(F)c1F | 1,779,528,374 | [C][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring1][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][N][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][S][C][Ring2][Ring1][Branch1][C][=C][C][Branch1][C][F][=C][Ring2][Ring1][=C][F] |
COc1nn(C)cc1C(=O)O[C@H]1CCCC[C@@H]1Oc1ccccc1 | 1,849,386,308 | [C][O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(C)c1nc(CN2CCCC[C@@H]2CNC(=O)[C@H](C)C2CC2)no1 | 1,366,200,378 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][=Branch2][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][C][Ring1][Ring1][=N][O][Ring2][Ring1][Branch1] |
COCCn1cc(-c2nc(Cc3cc4ccccc4s3)no2)nn1 | 351,278,774 | [C][O][C][C][N][C][=C][Branch2][Ring1][Branch2][C][=N][C][Branch1][#C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=N][O][Ring1][#C][N][=N][Ring2][Ring1][Ring2] |
C=CCC1(O)CCN(S(=O)(=O)N(C)C2CCCCC2)CC1 | 885,701,471 | [C][=C][C][C][Branch1][C][O][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][C] |
OCc1ccc(-c2cc(Cl)cc(-c3nc4cc(F)cc(Br)c4[nH]3)c2)cc1 | 587,068,100 | [O][C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][C][Branch1][C][Cl][=C][C][Branch2][Ring1][Ring2][C][=N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2][NH1][Ring1][O][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] |
CS(=O)(=O)[C@@H]1CCC[C@@H](NC(=O)C(=O)Nc2cccc(-c3nnnn3C3CC3)c2)C1 | 524,908,707 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][C][C@@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Ring1][=C][C][Ring2][Ring1][#Branch2] |
CC(C)(C)OC(=O)Nc1cccc([C@@](C)(O)[C@@H](N)c2ccnnc2)c1 | 2,078,819,169 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring2][C@@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][C][N][C][=C][C][=N][N][=C][Ring1][=Branch1][=C][Ring1][P] |
COc1nsc(OC)c1C(=O)N[C@@H]1[C@H]2CCc3ccccc3[C@H]21 | 1,466,211,432 | [C][O][C][=N][S][C][Branch1][Ring1][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][#Branch2][Ring1][O] |
C[C@H](N)[C@@H](c1ccc(Br)s1)N1C[C@H](O)CC12CCC2 | 2,099,391,499 | [C][C@H1][Branch1][C][N][C@@H1][Branch1][O][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1][N][C][C@H1][Branch1][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring2] |
O=C(N[C@H](CNC[C@H](O)c1ccccc1F)C1CC1)c1ccccc1 | 1,406,741,382 | [O][=C][Branch2][Ring1][#Branch2][N][C@H1][Branch1][P][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC[C@@H](C)c1nnc(N2CCC(C(=O)c3ccc(O)cc3)CC2)n1C[C@]1(C)COCCO1 | 1,613,212,038 | [C][C][C@@H1][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][#Branch2][N][C][C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][#C][N][Ring2][Ring1][Ring2][C][C@][Branch1][C][C][C][O][C][C][O][Ring1][#Branch1] |
Cc1cccc(CN(C)CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1 | 471,213,329 | [C][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][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][Ring2][Ring1][=N] |
CC[C@@H]1C[C@](O)([C@H](N)c2cscc2F)CO1 | 1,985,361,134 | [C][C][C@@H1][C][C@][Branch1][C][O][Branch1][=N][C@H1][Branch1][C][N][C][=C][S][C][=C][Ring1][Branch1][F][C][O][Ring1][=C] |
Cc1nc(-c2ccc(NC(=O)N(C)CCCc3cc(-c4ccccc4)n[nH]3)cc2)cs1 | 615,486,746 | [C][C][=N][C][Branch2][Ring2][#Branch2][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O][C][=C][Ring2][Ring1][=Branch2][=C][S][Ring2][Ring1][=C] |
COC(=O)[C@@H](C)[C@H](N)c1cnc(C)cc1OC | 1,927,231,959 | [C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@H1][Branch1][C][N][C][=C][N][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C] |
C[S@](=O)c1nncn1CC(=O)NCCN1C(=O)S/C(=C/c2ccccc2F)C1=O | 729,242,096 | [C][S@][=Branch1][C][=O][C][=N][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][S][/C][=Branch1][O][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=C][=O] |
O=C(/C=C/c1ccco1)N[C@@H]1CC[C@@H](CNC(=O)[C@@H]2C[C@@H]3C[C@@H]3C2)C1 | 1,288,023,915 | [O][=C][Branch1][#Branch2][/C][=C][/C][=C][C][=C][O][Ring1][Branch1][N][C@@H1][C][C][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][C][Ring1][#C] |
CCCNC(=O)Cn1c([C@@H](C)Oc2cccc(C)c2C)nnc1N1CCOCC2(CC2)C1 | 1,313,487,437 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][Branch2][Ring1][C][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=N][N][=C][Ring1][S][N][C][C][O][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch2] |
O=S1(=O)CCCC[C@@H]1[C@@H](O)c1cncs1 | 698,668,510 | [O][=S][=Branch1][C][=O][C][C][C][C][C@@H1][Ring1][#Branch1][C@@H1][Branch1][C][O][C][=C][N][=C][S][Ring1][Branch1] |
CN[C@H](c1nccn2cncc12)[C@@H]1CC1(F)F | 2,248,532,347 | [C][N][C@H1][Branch1][=C][C][=N][C][=C][N][C][=N][C][=C][Ring1][=Branch2][Ring1][Branch1][C@@H1][C][C][Ring1][Ring1][Branch1][C][F][F] |
CC1CCC(N2C[C@@H](C(=O)NCc3cccnc3N3CCC(C(N)=O)CC3)CC2=O)CC1 | 517,513,699 | [C][C][C][C][C][Branch2][Ring2][#Branch2][N][C][C@@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][C][C][Ring2][Ring1][Branch2][=O][C][C][Ring2][Ring1][#C] |
COC[C@@H](COC(=O)[C@@H](C)C(C)C)OC | 1,327,113,951 | [C][O][C][C@@H1][Branch1][S][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][Branch1][C][C][C][O][C] |
Cc1nocc1C(=O)N1CCC[C@@H](C)[C@@H]1CNC(=O)C1(C)CC=CC1 | 1,357,077,332 | [C][C][=N][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][C][Ring1][=Branch1] |
CC1(CC(=O)NC[C@@H](SCC(=O)O)C(F)(F)F)CCCC1 | 910,350,687 | [C][C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Branch2][S][C][C][=Branch1][C][=O][O][C][Branch1][C][F][Branch1][C][F][F][C][C][C][C][Ring2][Ring1][Ring2] |
C[C@@H](c1cccc(S(N)(=O)=O)c1)N(C)C(=O)c1ccc([C@@]2(C)NC(=O)NC2=O)cc1 | 479,267,041 | [C][C@@H1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C@@][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][=C][Ring1][=C] |
CN(C[C@@H]1CCN1C(=O)Cc1ccco1)C(=O)C=C1CCCCC1 | 1,344,142,689 | [C][N][Branch2][Ring1][Ring2][C][C@@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][C][C][C][C][Ring1][=Branch1] |
CCN1CC[C@H](C(=O)[C@@H](O)c2nc(C)n(C)n2)S1(=O)=O | 2,190,740,616 | [C][C][N][C][C][C@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][N][=C][Branch1][C][C][N][Branch1][C][C][N][=Ring1][#Branch1][S][Ring1][S][=Branch1][C][=O][=O] |
CN1CCN(C[C@H]2CCCCC[C@H]2O)CC1 | 53,881,769 | [C][N][C][C][N][Branch1][N][C][C@H1][C][C][C][C][C][C@H1][Ring1][#Branch1][O][C][C][Ring1][#C] |
CC(C)[C@@](C)(CN)OC[C@H](O)c1ccco1 | 1,983,106,902 | [C][C][Branch1][C][C][C@@][Branch1][C][C][Branch1][Ring1][C][N][O][C][C@H1][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1] |
CC[C@H](Cn1c(COc2cccc(C)c2)nnc1N1C[C@@H](C)O[C@@]2(CCCOC2)C1)OC | 1,546,010,092 | [C][C][C@H1][Branch2][Ring2][N][C][N][C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=N][N][=C][Ring1][=C][N][C][C@@H1][Branch1][C][C][O][C@@][Branch1][Branch2][C][C][C][O][C][Ring1][=Branch1][C][Ring1][N][O][C] |
CO[C@@H]1CCN(C[C@@H]2C[C@@H]3NCC[C@@H]32)C[C@H]1C | 2,249,722,693 | [C][O][C@@H1][C][C][N][Branch1][=N][C][C@@H1][C][C@@H1][N][C][C][C@@H1][Ring1][Branch1][Ring1][#Branch1][C][C@H1][Ring1][=C][C] |
CC[C@H](C)CNC(=O)NCC(C)(C)OCCO | 1,946,701,365 | [C][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][O][C][C][O] |
C[C@@H](CN(C)C(=O)Cc1cccnc1)NC(=O)Cn1nccn1 | 1,487,752,630 | [C][C@@H1][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][N][=C][C][=N][Ring1][Branch1] |
COCC(=O)Nc1cccc(CNC(=O)C(=O)N[C@H]2CCCN(c3ccc(C)cc3)C2)c1 | 787,094,550 | [C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][P][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][=N][=C][Ring2][Ring1][#Branch2] |
NCc1cccn1CCc1ncccc1F | 1,992,647,618 | [N][C][C][=C][C][=C][N][Ring1][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][F] |
N#Cc1ccc(N2CCC[C@H]2CNC(=O)CCn2cncn2)cn1 | 1,100,780,889 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][N][C][=N][C][=N][Ring1][Branch1][C][=N][Ring2][Ring1][=Branch1] |