smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CN(CCF)[C@](C)(C(=O)O)C1CCSCC1 | 1,903,674,252 | [C][N][Branch1][Ring2][C][C][F][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][S][C][C][Ring1][=Branch1] |
COc1cc(OC)cc(C(=O)N[C@@H](CCSC)C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)c1 | 8,764,807 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][NH1][C][=N][C][=Ring1][Branch1][Ring1][O][=C][Ring2][Ring1][S] |
C[C@@H]1CCC[C@@H]1NCC[C@H]1CC(=O)N(C)C1 | 723,534,790 | [C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][C][C][C@H1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1] |
FCC(CF)N[C@H]1CCCN([C@H]2CCOC2)C1 | 2,013,596,155 | [F][C][C][Branch1][Ring1][C][F][N][C@H1][C][C][C][N][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][C][Ring1][O] |
CCc1cc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)c2cc(-c3ccco3)no2)n[nH]1 | 1,796,127,741 | [C][C][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][O][Ring1][#Branch2][=N][NH1][Ring2][Ring1][=N] |
NC[C@H](CF)NC1C[C@H]2CCC[C@@H]2C1 | 2,241,333,717 | [N][C][C@H1][Branch1][Ring1][C][F][N][C][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][Branch2] |
CC[C@H](CC(=O)N(C)[C@H](C)CNC(=O)c1ccc(C)nn1)C(C)(C)C | 1,395,093,686 | [C][C][C@H1][Branch2][Ring1][#C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C] |
Cc1cc(C(=O)N2CCC[C@@H](CNC(=O)OC(C)(C)C)C2)sc1-c1ccc(F)cc1 | 72,081,643 | [C][C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C][S][C][=Ring2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
C[C@@H]1CCN[C@@H]1CNC[C@@H](C)N1CCCC1 | 1,937,962,632 | [C][C@@H1][C][C][N][C@@H1][Ring1][Branch1][C][N][C][C@@H1][Branch1][C][C][N][C][C][C][C][Ring1][Branch1] |
CCC/C=C/CCN1CC([C@H](C)NC(=O)c2c(C)nn(C)c2C)C1 | 1,506,642,685 | [C][C][C][/C][=C][/C][C][N][C][C][Branch2][Ring1][Branch2][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][Ring1][P] |
CC1(C)[C@H](CC(=O)O)CCN1c1ncccn1 | 1,947,924,090 | [C][C][Branch1][C][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][N][Ring1][#Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1] |
Cc1cccc(F)c1C(=O)N(C)Cc1ncon1 | 1,261,776,923 | [C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][=C][O][N][=Ring1][Branch1] |
Cc1ccc2occ(CC(=O)NNC(=O)CS(C)(=O)=O)c2c1 | 863,466,771 | [C][C][=C][C][=C][O][C][=C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][P][=C][Ring2][Ring1][Branch1] |
O=C(CN1C[C@H]2[C@@H](O)CCC[C@H]2C1)C1CCC1 | 2,026,540,097 | [O][=C][Branch2][Ring1][C][C][N][C][C@H1][C@@H1][Branch1][C][O][C][C][C][C@H1][Ring1][#Branch1][C][Ring1][#Branch2][C][C][C][C][Ring1][Ring2] |
CCCCN(C[C@@H]1CNC[C@H]1OC)C1CCC1 | 2,020,638,094 | [C][C][C][C][N][Branch1][O][C][C@@H1][C][N][C][C@H1][Ring1][Branch1][O][C][C][C][C][C][Ring1][Ring2] |
C[C@H](Nc1cc(N2CCN(C(=O)/C=C/c3ccc(Cl)cc3Cl)CC2)ccc1[N+](=O)[O-])c1ccccc1 | 8,916,679 | [C][C@H1][Branch2][Ring2][P][N][C][=C][C][Branch2][Ring1][#C][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][Ring2][Ring1][C][=C][C][=C][Ring2][Ring1][Branch2][N+1][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C#CCN(CC)c1nnc(-c2nn(C)c(=O)c3ccccc23)n1CC1CCN(C(C)=O)CC1 | 1,359,007,495 | [C][#C][C][N][Branch1][Ring1][C][C][C][=N][N][=C][Branch2][Ring1][Branch1][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][N][Ring1][P][C][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2] |
O=C(NCc1cccnc1)[C@@H]1CCCCN1C(=O)CCc1ccc(Br)cc1 | 1,860,868,510 | [O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] |
C[C@H]1C[C@](C(=O)O)(N2CCCC(F)(F)C2)CO1 | 2,305,521,695 | [C][C@H1][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][Branch1][#C][N][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][Branch2][C][O][Ring1][S] |
COc1ccccc1[C@@]1(C)COC(N)=N1 | 83,964,821 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Branch1][C][C][C][O][C][Branch1][C][N][=N][Ring1][#Branch1] |
CC(C)[C@@H](CCNC(=O)Cc1c[nH]c2ccccc12)NC(=O)C1CC1 | 1,510,284,797 | [C][C][Branch1][C][C][C@@H1][Branch2][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] |
CCCN[C@H](Cc1ncn(C)n1)c1cocc1C | 1,912,462,664 | [C][C][C][N][C@H1][Branch1][N][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][=C][O][C][=C][Ring1][Branch1][C] |
CC(C)[C@@H]1CCCN([C@H]2CCN(C(=O)c3cc(C4CC4)on3)C2=O)C1 | 1,857,408,180 | [C][C][Branch1][C][C][C@@H1][C][C][C][N][Branch2][Ring1][=C][C@H1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][N][=Ring1][Branch2][C][Ring1][#C][=O][C][Ring2][Ring1][=Branch1] |
CC[C@H](c1ccccc1)c1nnc(SCC(=O)N2CCC(Cc3ccccc3)CC2)o1 | 589,890,655 | [C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch2][Ring1][#Branch2][S][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][O][Ring2][Ring1][=Branch1] |
Cc1nnc([C@H](C)NC(=O)N(CCO)CCOCCO)s1 | 1,312,468,373 | [C][C][=N][N][=C][Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][O][C][C][O][S][Ring2][Ring1][Ring2] |
Cc1noc(C[C@H]2CCCN(C(=O)c3cc(I)c(F)cc3F)C2)n1 | 1,617,883,239 | [C][C][=N][O][C][Branch2][Ring1][S][C][C@H1][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][Branch1][C][I][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][C][Ring1][P][=N][Ring2][Ring1][#Branch1] |
C=C(Cl)CN[C@H]1C[C@H](CNC(=O)c2cn3cccnc3n2)C1 | 1,086,417,298 | [C][=C][Branch1][C][Cl][C][N][C@H1][C][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][Ring1][P] |
CC(C)(O)[C@H](N)CN1CCc2ccc(F)cc21 | 2,014,519,243 | [C][C][Branch1][C][C][Branch1][C][O][C@H1][Branch1][C][N][C][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][#Branch2] |
CO[C@@H]1CCC[C@](CN)([C@H](O)c2nc(C)c(Br)s2)C1 | 2,126,433,771 | [C][O][C@@H1][C][C][C][C@][Branch1][Ring1][C][N][Branch2][Ring1][C][C@H1][Branch1][C][O][C][=N][C][Branch1][C][C][=C][Branch1][C][Br][S][Ring1][#Branch1][C][Ring1][P] |
C[C@@H](O)[C@H]1CCCN(CCc2ncc[nH]2)C1 | 1,905,426,166 | [C][C@@H1][Branch1][C][O][C@H1][C][C][C][N][Branch1][#Branch2][C][C][C][=N][C][=C][NH1][Ring1][Branch1][C][Ring1][=N] |
Cc1cc(CN(CCN)C2CCOCC2)sc1Br | 2,082,367,036 | [C][C][C][=C][Branch1][S][C][N][Branch1][Ring2][C][C][N][C][C][C][O][C][C][Ring1][=Branch1][S][C][=Ring1][S][Br] |
CCN(CCCNC(=O)C1(c2cccnc2)CC1)C(=O)OC(C)(C)C | 1,464,877,436 | [C][C][N][Branch2][Ring1][Branch2][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1[C@@H](O)[C@H](N)CCC1CCC1 | 1,920,282,777 | [C][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Ring1][N][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C][C][C][C][C][C][Ring1][Ring2] |
COc1ccc(SCCC(=O)N2CCC(c3nc(-c4ccncc4)cs3)CC2)cc1 | 522,002,372 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][S][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][C][Ring1][P][C][=C][Ring2][Ring1][N] |
CC1(NCC[C@@H]2CC2(Cl)Cl)CCN(C(=O)[C@H]2CCOC2)CC1 | 1,733,861,287 | [C][C][Branch1][=N][N][C][C][C@@H1][C][C][Ring1][Ring1][Branch1][C][Cl][Cl][C][C][N][Branch1][N][C][=Branch1][C][=O][C@H1][C][C][O][C][Ring1][Branch1][C][C][Ring2][Ring1][Branch1] |
CCC(=O)N1CCCC[C@@H]1/C(O)=N/C[C@@H]1CCCN(C(C)=O)C1 | 330,020,752 | [C][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][/C][Branch1][C][O][=N][/C][C@@H1][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][=Branch2] |
CO[C@@H]1CNCC[C@@H]1CN[C@H]1C[C@@]1(C)C(F)F | 2,008,239,230 | [C][O][C@@H1][C][N][C][C][C@@H1][Ring1][=Branch1][C][N][C@H1][C][C@@][Ring1][Ring1][Branch1][C][C][C][Branch1][C][F][F] |
COc1ccc(C(=O)N(C)C)cc1S(=O)(=O)N1CCC[C@H](c2cc3ccccc3[nH]2)C1 | 1,666,501,779 | [C][O][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][#C] |
Cc1oc(C2CC2)nc1C(=O)N(C)CCNC(=O)C[C@@H]1CC[C@H](C)C1 | 1,373,616,548 | [C][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C@@H1][C][C][C@H1][Branch1][C][C][C][Ring1][=Branch1] |
C[C@@H](CNCCCF)NC(=O)[C@@H]1C[C@@H]2C[C@@H]2C1 | 1,699,418,207 | [C][C@@H1][Branch1][#Branch1][C][N][C][C][C][F][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1] |
Cc1cccc(C(=O)N2CC[C@@H](c3ncon3)C2)c1Br | 1,412,599,072 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][Branch2][C][N][=C][O][N][=Ring1][Branch1][C][Ring1][#Branch2][=C][Ring2][Ring1][C][Br] |
Cc1ncccc1C(=O)NNc1nnc(C)c(O)n1 | 1,116,009,388 | [C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][N][C][=N][N][=C][Branch1][C][C][C][Branch1][C][O][=N][Ring1][Branch2] |
C[C@@H](N)C=CC(=O)N[C@H]1[C@H]2C=CC[C@H]1CC2 | 1,976,852,641 | [C][C@@H1][Branch1][C][N][C][=C][C][=Branch1][C][=O][N][C@H1][C@H1][C][=C][C][C@H1][Ring1][=Branch1][C][C][Ring1][#Branch1] |
CC[C@H](Cc1ccccc1)C(=O)N[C@H](C)CNCc1cnc(C)o1 | 1,497,928,458 | [C][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][C][=C][N][=C][Branch1][C][C][O][Ring1][=Branch1] |
Fc1cc[nH]c(=NCCCn2cccn2)c1 | 393,743,199 | [F][C][C][=C][NH1][C][=Branch1][N][=N][C][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=Ring1][#C] |
CC(C)C[C@@H](NC(=O)OC(C)(C)C)[C@@H](N)C[C@@H]1CCCC2(CC2)C1 | 2,003,287,880 | [C][C][Branch1][C][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][N][C][C@@H1][C][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][Branch2] |
CCC(CC)CC(=O)N1CCCCC[C@@H](NCc2n[nH]c(C)n2)C1 | 1,365,890,161 | [C][C][C][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C@@H1][Branch1][=N][N][C][C][=N][NH1][C][Branch1][C][C][=N][Ring1][=Branch1][C][Ring1][S] |
COc1ccc(N2C[C@@H](C)[C@@](C)(CN)C2)c(C)n1 | 2,039,401,138 | [C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][C@@H1][Branch1][C][C][C@@][Branch1][C][C][Branch1][Ring1][C][N][C][Ring1][=Branch2][C][Branch1][C][C][=N][Ring1][S] |
CCC1(C(=O)N2CCCC[C@H]2c2cc(NC(=O)Cn3cccc([N+](=O)[O-])c3=O)n[nH]2)COC1 | 1,821,739,782 | [C][C][C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Ring1][=Branch2][=O][=N][NH1][Ring2][Ring1][Ring1][C][O][C][Ring2][Ring1][#C] |
C[C@@]1(CC(=O)[C@]2(O)C[C@H]3C[C@H]2CC32OCCO2)CCCC1(F)F | 2,167,972,110 | [C][C@@][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][C@][Branch1][C][O][C][C@H1][C][C@H1][Ring1][=Branch1][C][C][Ring1][Branch1][O][C][C][O][Ring1][Branch1][C][C][C][C][Ring2][Ring1][Ring2][Branch1][C][F][F] |
O=C(N[C@@H]1CCN(Cc2ccccc2)C1=O)C(=O)N1CCC[C@H]1C[C@H](O)c1ccco1 | 804,008,426 | [O][=C][Branch2][Ring1][Branch1][N][C@@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][C@H1][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1] |
CCN1CC[C@H](N(CC)CCCNC(=O)Cc2nc[nH]n2)C1=O | 1,316,906,036 | [C][C][N][C][C][C@H1][Branch2][Ring1][=Branch1][N][Branch1][Ring1][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][N][=C][NH1][N][=Ring1][Branch1][C][Ring2][Ring1][Ring2][=O] |
CCOCCC(=O)N[C@@H](C)CNC(=O)[C@H](C)S(C)(=O)=O | 1,526,748,850 | [C][C][O][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O] |
COc1nscc1[C@H](O)[C@]1(CN)C[C@@H]1C | 1,935,436,629 | [C][O][C][=N][S][C][=C][Ring1][Branch1][C@H1][Branch1][C][O][C@][Branch1][Ring1][C][N][C][C@@H1][Ring1][Branch1][C] |
CC(C)CC[C@@H](C)NC(=O)c1cccc(OCc2cccs2)c1 | 1,530,243,087 | [C][C][Branch1][C][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][O][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][=N] |
CC(C)Cc1ccc2c(n1)C[C@@H](N)C2=O | 214,547,630 | [C][C][Branch1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C@@H1][Branch1][C][N][C][Ring1][#Branch1][=O] |
COc1ncc(C(=O)NC[C@@H]2[C@H](NC(=O)c3cnc(OC)nc3)[C@H](C)CC2(C)C)cn1 | 735,059,606 | [C][O][C][=N][C][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C@@H1][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2][C@H1][Branch1][C][C][C][C][Ring1][P][Branch1][C][C][C][C][=N][Ring2][Ring1][=N] |
CC[C@H]([C@@H]1CCCOC1)n1c(O)nnc1S | 723,862,608 | [C][C][C@H1][Branch1][=Branch2][C@@H1][C][C][C][O][C][Ring1][=Branch1][N][C][Branch1][C][O][=N][N][=C][Ring1][=Branch1][S] |
COc1cccc(NCC2(O)CCC2)c1N | 131,102,274 | [C][O][C][=C][C][=C][C][Branch1][N][N][C][C][Branch1][C][O][C][C][C][Ring1][Branch1][=C][Ring1][=N][N] |
CCN(C[C@H]1N[C@@H]2CC[C@H]1C2)C[C@H]1CCCO1 | 1,946,629,738 | [C][C][N][Branch1][=N][C][C@H1][N][C@@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][C@H1][C][C][C][O][Ring1][Branch1] |
C[C@@H](Nc1nccnc1C#N)[C@@H]1CN(C(=O)c2ccncn2)CCO1 | 1,068,236,629 | [C][C@@H1][Branch1][N][N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][#N][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=N][Ring1][=Branch1][C][C][O][Ring1][=C] |
CCCCCN[C@H]1C[C@@H]2[C@H](C(=O)O)[C@@H]2C1 | 1,961,145,885 | [C][C][C][C][C][N][C@H1][C][C@@H1][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Ring1][=Branch1][C][Ring1][=Branch2] |
CC(C)Cn1ncnc1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1(C)CC1 | 1,997,300,748 | [C][C][Branch1][C][C][C][N][N][=C][N][=C][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Ring1][Ring2] |
C[C@H]1C[C@@H](C)[C@@H]1N[C@@]1(C(=O)O)COCC1(C)C | 2,304,915,760 | [C][C@H1][C][C@@H1][Branch1][C][C][C@@H1][Ring1][Branch1][N][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][O][C][C][Ring1][Branch2][Branch1][C][C][C] |
O=C(NCC#CCO)NC[C@H]1CCN(c2ccc(Cl)cc2)C1 | 923,781,944 | [O][=C][Branch1][#Branch1][N][C][C][#C][C][O][N][C][C@H1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][N] |
CCc1ccc([C@@H](N[C@H](CC)c2cccc(OC)c2)c2cccc(S(C)(=O)=O)c2)cc1 | 483,452,223 | [C][C][C][=C][C][=C][Branch2][Ring2][=Branch2][C@@H1][Branch2][Ring1][Ring1][N][C@H1][Branch1][Ring1][C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][=N] |
CNCCC1CCN(c2c(Br)ccc(OC)c2N)CC1 | 2,286,084,859 | [C][N][C][C][C][C][C][N][Branch1][P][C][=C][Branch1][C][Br][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][N][C][C][Ring1][S] |
CN(C)c1cccc(CNC(=O)N2CCCC[C@@H]2c2cccn2C)n1 | 164,329,985 | [C][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=C][C][=C][N][Ring1][Branch1][C][=N][Ring2][Ring1][=Branch1] |
COC(=O)CCCN(CC(C)C)C1COC1 | 1,990,046,952 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][O][C][Ring1][Ring2] |
N#CCN1CCC[C@H](CNC(=O)c2n[nH]cc2C(F)(F)F)C1 | 896,632,083 | [N][#C][C][N][C][C][C][C@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Ring1] |
C[C@H]1C[C@H](NC(=O)C23CCCN2CCC3)CCN1CCCCCF | 1,570,436,862 | [C][C@H1][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][C][C][Ring1][Branch2][C][C][N][Ring1][P][C][C][C][C][C][F] |
CCCN(C)C[C@@H]1CCN(C(=O)C(=O)Nc2cccc(C(=O)NC)c2Br)C1 | 499,090,384 | [C][C][C][N][Branch1][C][C][C][C@@H1][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][=C][Ring1][#Branch2][Br][C][Ring2][Ring1][Branch1] |
CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H]3CC3(F)F)[C@H]2C1 | 1,788,133,313 | [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@H1][C][O][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C@H1][Ring1][=C][C][Ring2][Ring1][C] |
C[C@@H]1CN(C(=O)[C@H]2CCCCS2(=O)=O)C[C@@H](C(=O)O)O1 | 262,933,578 | [C][C@@H1][C][N][Branch1][P][C][=Branch1][C][=O][C@H1][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][O][Ring2][Ring1][Ring1] |
C[C@H](F)CCNC(=O)C[C@@](C)(O)C1CC1 | 356,677,341 | [C][C@H1][Branch1][C][F][C][C][N][C][=Branch1][C][=O][C][C@@][Branch1][C][C][Branch1][C][O][C][C][C][Ring1][Ring1] |
CC1(C)CCC(=CC(=O)N2CCC(C)(C)S(=O)(=O)CC2)CC1 | 192,879,102 | [C][C][Branch1][C][C][C][C][C][=Branch2][Ring1][O][=C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][O][C][C][Ring2][Ring1][Branch1] |
NC(=S)CNC(=O)c1ccc2c(c1)CCCC2 | 1,947,267,319 | [N][C][=Branch1][C][=S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1] |
COc1ccnc(CN[C@H]2CN(C(=O)C3(CCF)CC3)CC2(C)C)c1 | 1,486,237,962 | [C][O][C][=C][C][=N][C][Branch2][Ring1][=C][C][N][C@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][Branch1][Ring2][C][C][F][C][C][Ring1][=Branch1][C][C][Ring1][=N][Branch1][C][C][C][=C][Ring2][Ring1][#Branch1] |
CCN[C@H](CC1[C@@H]2CCCC[C@@H]12)c1nc(C)c(Br)s1 | 2,107,969,542 | [C][C][N][C@H1][Branch1][=N][C][C][C@@H1][C][C][C][C][C@@H1][Ring1][#Branch1][Ring1][=Branch1][C][=N][C][Branch1][C][C][=C][Branch1][C][Br][S][Ring1][#Branch1] |
N=C(N)SCC(=O)N1CCC([C@H]2CCCCN2C(=O)c2cn3cccnc3n2)CC1 | 1,828,561,748 | [N][=C][Branch1][C][N][S][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch2][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][C][Ring2][Ring1][#Branch1] |
COc1ccc(F)c([C@@H](F)[C@H](CN)OC)c1F | 2,307,127,005 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][N][C@@H1][Branch1][C][F][C@H1][Branch1][Ring1][C][N][O][C][=C][Ring1][=C][F] |
CC(C)(O)C1CN(CC2(C(=O)O)CCCC2)C1 | 2,216,863,529 | [C][C][Branch1][C][C][Branch1][C][O][C][C][N][Branch1][S][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][Ring1][Branch2][C][Ring1][=N] |
CC1(C)C[C@H](N[C@](C)(C(=O)O)C(C)(C)N)[C@@H]1OCc1ccccc1 | 2,305,889,214 | [C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][Branch1][N][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][N][C@@H1][Ring1][#C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
NC(=O)c1cc(Br)ccc1OCC1(O)CCCCC1 | 1,969,409,189 | [N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1] |
Cc1ccc(NC(=O)CN(C)CC2CC2)c(N)c1 | 37,925,010 | [C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][C][C][Ring1][Ring1][C][Branch1][C][N][=C][Ring1][P] |
C[C@@H](C#N)C(=O)N1CCCC[C@@H](NC(=O)c2ccsn2)C1 | 943,326,678 | [C][C@@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][S][N][=Ring1][Branch1][C][Ring1][#C] |
OC[C@H]1COC[C@H]1Nc1cccc(C2CC2)n1 | 1,944,214,728 | [O][C][C@H1][C][O][C][C@H1][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][=Branch2] |
CCCCC(=O)N[C@H](C)C1CCN(C(=O)[C@@]2(C)CCCOC2)CC1 | 1,384,408,631 | [C][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][C][O][C][Ring1][#Branch1][C][C][Ring1][#C] |
C[C@@H]1CC[C@H](O)[C@H](CN2CC[C@@]3(O)C[C@H]3C2)C1 | 2,246,745,611 | [C][C@@H1][C][C][C@H1][Branch1][C][O][C@H1][Branch1][S][C][N][C][C][C@@][Branch1][C][O][C][C@H1][Ring1][Ring2][C][Ring1][Branch2][C][Ring1][S] |
CCc1cnccc1[C@@]1(O)CCCOC12CN(C(=O)OC(C)(C)C)C2 | 2,045,436,341 | [C][C][C][=C][N][=C][C][=C][Ring1][=Branch1][C@@][Branch1][C][O][C][C][C][O][C][Ring1][#Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O] |
Nc1nc(O)nc(O)c1-c1ccc(Cl)cc1 | 1,985,614,151 | [N][C][=N][C][Branch1][C][O][=N][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
COc1cnc(F)c(NC(=O)C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c1 | 861,689,966 | [C][O][C][=C][N][=C][Branch1][C][F][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@][Branch1][C][C][C][C@H1][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][=C][Ring2][Ring1][#Branch1] |
CN1CCO[C@H](CNCC2C(C)(C)C2(C)C)C1 | 92,816,592 | [C][N][C][C][O][C@H1][Branch2][Ring1][Ring1][C][N][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch1][Branch1][C][C][C][C][Ring1][S] |
CC(C)[C@H](O)[C@H](NC(=O)c1cccc2c1OCCO2)c1ccccc1 | 619,913,841 | [C][C][Branch1][C][C][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
O=C(Cc1cncnc1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1ccc3c(c1)CCCO3)C2 | 1,794,164,133 | [O][=C][Branch1][#Branch2][C][C][=C][N][=C][N][=C][Ring1][=Branch1][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][O][Ring1][#Branch1][C][Ring2][Ring1][Branch1] |
C[C@H](C(=O)N(C)CC(C)(C)CNC(=O)C1(CCF)CC1)C1CC1 | 1,369,738,555 | [C][C@H1][Branch2][Ring1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring2][C][C][F][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
CCn1ccc([C@H](O)[C@H](C)CC2CNC2)n1 | 2,243,928,505 | [C][C][N][C][=C][C][Branch1][S][C@H1][Branch1][C][O][C@H1][Branch1][C][C][C][C][C][N][C][Ring1][Ring2][=N][Ring1][=C] |
C[C@@H]1OC2(CN[C@H]3CC[C@H](CN)C3)CC1C2 | 1,989,835,815 | [C][C@@H1][O][C][Branch1][=C][C][N][C@H1][C][C][C@H1][Branch1][Ring1][C][N][C][Ring1][#Branch1][C][C][Ring1][=C][C][Ring1][=N] |
COc1cc(-c2nnc(N3CCO[C@H](C#N)C3)n2C[C@@]2(OC)CCOC2)ccc1OC(C)C | 1,504,081,689 | [C][O][C][=C][C][Branch2][Ring2][C][C][=N][N][=C][Branch1][=N][N][C][C][O][C@H1][Branch1][Ring1][C][#N][C][Ring1][Branch2][N][Ring1][=N][C][C@@][Branch1][Ring1][O][C][C][C][O][C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][O][O][C][Branch1][C][C][C] |
C=CCN1CCN(CCCNC(=O)CCc2ccccn2)CC1 | 1,752,350,593 | [C][=C][C][N][C][C][N][Branch2][Ring1][Ring1][C][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] |