smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
COc1cc(OC(F)(F)F)c(CBr)nc1[N+](=O)[O-] | 514,258,872 | [C][O][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][Ring1][C][Br][N][=C][Ring1][=N][N+1][=Branch1][C][=O][O-1] |
O=C(NCc1cccc(N2C(=O)NC3(CCCC3)C2=O)c1)N1CCC[C@H](OCCO)C1 | 462,521,863 | [O][=C][Branch2][Ring1][P][N][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][=O][=C][Ring1][P][N][C][C][C][C@H1][Branch1][Branch1][O][C][C][O][C][Ring1][#Branch2] |
C[C@H]1[C@H](C)CCCN1C1=NCCCN1C | 386,190,414 | [C][C@H1][C@H1][Branch1][C][C][C][C][C][N][Ring1][#Branch1][C][=N][C][C][C][N][Ring1][=Branch1][C] |
CCC[C@H]1C[C@H]1NCc1cnn(C)c1CN | 721,380,306 | [C][C][C][C@H1][C][C@H1][Ring1][Ring1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][N] |
CCc1nccn1CC1CN(C(=O)C2(c3ccccc3OC)CC2)C1 | 1,889,838,927 | [C][C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Ring1][O][C][Ring1][P] |
Cc1nnccc1CNCCc1ccon1 | 2,245,403,146 | [C][C][=N][N][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][C][=C][O][N][=Ring1][Branch1] |
CC(C)c1c(N)sc2c1C(=O)CNC2 | 75,628,209 | [C][C][Branch1][C][C][C][=C][Branch1][C][N][S][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][Ring1][#Branch1] |
COc1ccc(CN(C)c2nnc(C(C)C)n2C[C@@H]2CC[C@H](CO)O2)cc1OC(F)F | 1,697,426,062 | [C][O][C][=C][C][=C][Branch2][Ring1][S][C][N][Branch1][C][C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][C@@H1][C][C][C@H1][Branch1][Ring1][C][O][O][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2][O][C][Branch1][C][F][F] |
C[C@@]1(CN[C@@H]2C[C@@H]3CN[C@H]2C3)CCCCO1 | 1,939,365,137 | [C][C@@][Branch1][=C][C][N][C@@H1][C][C@@H1][C][N][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][C][C][C][O][Ring1][#C] |
Cc1ccoc1CNCCOC(F)F | 398,207,947 | [C][C][C][=C][O][C][=Ring1][Branch1][C][N][C][C][O][C][Branch1][C][F][F] |
C[C@H]1CNCC[C@H]1N(C)C(=O)c1ccccc1N | 2,071,724,070 | [C][C@H1][C][N][C][C][C@H1][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N] |
O=C(N1CC[C@H](O)[C@@H]1C1CC1)[C@@]12CCCC[C@H]1C2 | 2,067,019,649 | [O][=C][Branch1][S][N][C][C][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch1][C][C][C][Ring1][Ring1][C@@][C][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch1] |
C=CCCN[C@@H](C)C1CCN(C(=O)CCCn2cncn2)CC1 | 1,753,281,423 | [C][=C][C][C][N][C@@H1][Branch1][C][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][N][C][=N][C][=N][Ring1][Branch1][C][C][Ring1][S] |
CC1(C)CC(CC(=O)NC[C@@]2(C)CCN(C(=O)[C@H]3CC34CC4)C2)C1 | 1,390,346,732 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][P][C][C][=Branch1][C][=O][N][C][C@@][Branch1][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][C][C][Ring1][Ring1][C][Ring1][=N][C][Ring2][Ring1][#Branch1] |
Cc1ncc(CCN[C@H]2COCC[C@@H]2C)o1 | 1,939,233,582 | [C][C][=N][C][=C][Branch1][=N][C][C][N][C@H1][C][O][C][C][C@@H1][Ring1][=Branch1][C][O][Ring1][#C] |
COCCCN[C@H]1C[C@@H](NC(=O)[C@H]2CC[C@@H]2c2ccc(F)cc2)C1 | 1,266,701,440 | [C][O][C][C][C][N][C@H1][C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C@@H1][Ring1][Ring2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C] |
CC1(N[C@@]2(C(=O)O)CC[C@@H]3C[C@@H]3C2)CC(O)C1 | 2,306,748,904 | [C][C][Branch2][Ring1][Ring2][N][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][#Branch2][C][C][Branch1][C][O][C][Ring1][S] |
COc1cccc(CC(=O)Nc2ccc(OC)c(OCc3ccc4ccccc4n3)c2)c1 | 590,258,256 | [C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][P][O][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][=C] |
CC(C)(F)CC(=O)N1CCC[C@H](O)C1(C)C | 1,991,370,829 | [C][C][Branch1][C][C][Branch1][C][F][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][C][O][C][Ring1][#Branch1][Branch1][C][C][C] |
CCOCC(=O)Cc1cc(N2CCCC2)ncn1 | 2,040,418,328 | [C][C][O][C][C][=Branch1][C][=O][C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=N][Ring1][O] |
CCCc1n[nH]cc1C(=O)N[C@@H]1CCCC[C@H]1NC(=O)C[C@@H](C)CC | 1,414,080,135 | [C][C][C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][C] |
CCO/C=C/C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc4cc(O)ccc4n3)C2)C1 | 1,840,309,516 | [C][C][O][/C][=C][/C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring2][C][C][O][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][C][Ring1][#Branch1][=N][Ring1][O][C][Ring2][Ring1][Ring2][C][Ring2][Ring1][=Branch2] |
CN(C)C(=O)CNC(=O)c1ccc(NC(=O)c2cc(C(F)F)ccc2F)cc1Cl | 1,266,084,101 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][C][=C][Ring1][=Branch2][F][C][=C][Ring2][Ring1][Ring1][Cl] |
C/C=C(\C)C(=O)NCC[C@@H](NC(=O)c1cc(C2CC2)n(C)n1)C(C)C | 1,738,709,455 | [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][N][=Ring1][=Branch2][C][Branch1][C][C][C] |
Nc1ccc(Br)cc1[C@@H](O)c1cnn([C@H]2CC2(F)F)c1 | 2,151,304,888 | [N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][O][C][C][=N][N][Branch1][#Branch2][C@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][=Ring1][#Branch2] |
CC(C)[C@](O)(CN1CCOCC2(CCOCC2)C1)c1ccccc1 | 1,364,388,782 | [C][C][Branch1][C][C][C@][Branch1][C][O][Branch2][Ring1][Ring2][C][N][C][C][O][C][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CN[C@H](c1cc(C)ncn1)C1CC2(COC2)C1 | 2,025,853,895 | [C][N][C@H1][Branch1][N][C][=C][C][Branch1][C][C][=N][C][=N][Ring1][#Branch1][C][C][C][Branch1][=Branch1][C][O][C][Ring1][Ring2][C][Ring1][#Branch1] |
CCN(CC)C(=O)[C@@H](N)[C@@H]1C[C@@H]2C[C@@H]2C1 | 1,961,620,119 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C@@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1] |
CC(C)C#CC(=O)N1CC[C@H]([C@@H](C)NC(=O)CC(F)(F)F)C1 | 1,050,651,436 | [C][C][Branch1][C][C][C][#C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#C] |
CC1CCN([C@]2(CN)CCOC[C@H]2C)CC1 | 301,024,161 | [C][C][C][C][N][Branch1][=C][C@][Branch1][Ring1][C][N][C][C][O][C][C@H1][Ring1][Branch2][C][C][C][Ring1][#C] |
CC#CCN1C[C@H]2CN(C(=O)c3ccn(CC(F)F)n3)C[C@H]2C1 | 1,048,879,677 | [C][C][#C][C][N][C][C@H1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][N][=Ring1][=Branch2][C][C@H1][Ring1][S][C][Ring2][Ring1][Ring1] |
O=C(/C=C\c1cccnc1)N[C@@H]1C=CCC1 | 1,437,518,291 | [O][=C][Branch1][O][/C][=C][\C][=C][C][=C][N][=C][Ring1][=Branch1][N][C@@H1][C][=C][C][C][Ring1][Branch1] |
CC(=O)NC1CCN(C[C@]2(O)CCN(Cc3ccc(OCCCN4CCCC4=O)cc3)C2)CC1 | 257,210,656 | [C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring2][#Branch1][C][C@][Branch1][C][O][C][C][N][Branch2][Ring1][Branch2][C][C][=C][C][=C][Branch1][=N][O][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][S][C][Ring2][Ring1][#Branch1][C][C][Ring2][Ring1][=C] |
Cc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)N2CCN(C(=O)[C@H](C)O)CC2)c1 | 498,769,798 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][C][Ring1][O][=C][Ring2][Ring1][Ring2] |
Cc1nnc(CN[C@@H](CNC(=O)[C@H]2CCNC2=O)C(C)C)o1 | 1,715,724,267 | [C][C][=N][N][=C][Branch2][Ring1][=Branch2][C][N][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C@H1][C][C][N][C][Ring1][Branch1][=O][C][Branch1][C][C][C][O][Ring2][Ring1][Branch1] |
F[C@H](c1nccs1)[C@@H]1COCCN1 | 1,954,099,326 | [F][C@H1][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C@@H1][C][O][C][C][N][Ring1][=Branch1] |
C[C@H]1[C@@H](C2(N)CC(n3cncn3)C2)CC1(C)C | 2,302,135,681 | [C][C@H1][C@@H1][Branch2][Ring1][Ring1][C][Branch1][C][N][C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][#Branch2][C][C][Ring1][=C][Branch1][C][C][C] |
Cn1cc(CNc2ccc(C3COC3)cc2)nn1 | 2,086,301,697 | [C][N][C][=C][Branch2][Ring1][Ring1][C][N][C][=C][C][=C][Branch1][#Branch1][C][C][O][C][Ring1][Ring2][C][=C][Ring1][#Branch2][N][=N][Ring1][P] |
CCOC12CC(C1)N(C[C@H]1[C@@H](CO)C1(C)C)C2 | 2,026,622,356 | [C][C][O][C][C][C][Branch1][Ring2][C][Ring1][Ring2][N][Branch1][#C][C][C@H1][C@@H1][Branch1][Ring1][C][O][C][Ring1][Branch1][Branch1][C][C][C][C][Ring1][=C] |
O=C(c1cnn2c1CCCC2)N1C2CCC1CC2 | 676,777,019 | [O][=C][Branch1][=C][C][C][=N][N][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=Branch1] |
CN(C(=O)C1(CC(F)F)CCC1)[C@H]1CC[C@@H]1N | 1,998,373,401 | [C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][F][F][C][C][C][Ring1][Branch2][C@H1][C][C][C@@H1][Ring1][Ring2][N] |
CSc1nc(N)nc([C@H]2CCCCO2)n1 | 127,000,935 | [C][S][C][=N][C][Branch1][C][N][=N][C][Branch1][=Branch2][C@H1][C][C][C][C][O][Ring1][=Branch1][=N][Ring1][=N] |
Cc1ncoc1CN(C)C[C@@]12CC[C@@H]1CNC2 | 1,998,714,193 | [C][C][N][=C][O][C][=Ring1][Branch1][C][N][Branch1][C][C][C][C@@][C][C][C@@H1][Ring1][Ring2][C][N][C][Ring1][#Branch1] |
CO[C@@H]1CC[C@H]1NC[C@H]1C[C@@H]2CC[C@H]1CNC2 | 2,298,036,725 | [C][O][C@@H1][C][C][C@H1][Ring1][Ring2][N][C][C@H1][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][N][C][Ring1][#Branch1] |
Cc1ccc(CNC(=O)[C@H]2CC[C@H](C)N2)cn1 | 2,007,209,533 | [C][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][C@H1][C][C][C@H1][Branch1][C][C][N][Ring1][=Branch1][C][=N][Ring1][S] |
CCCN1C[C@@H]2C[C@H]1CN2CC=C[C@@H](C)N | 1,896,276,034 | [C][C][C][N][C][C@@H1][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch1][C][C][=C][C@@H1][Branch1][C][C][N] |
NC1(CC2=CCCOC2)CCN(C(=O)OCc2ccccc2)CC1 | 1,893,800,408 | [N][C][Branch1][#Branch2][C][C][=C][C][C][O][C][Ring1][=Branch1][C][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1] |
C=CCN1CC[C@@H](N2CC=C(CCNC(=O)c3cn[nH]c3)CC2)C1=O | 1,159,374,421 | [C][=C][C][N][C][C][C@@H1][Branch2][Ring1][=Branch2][N][C][C][=C][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][C][C][Ring1][S][C][Ring2][Ring1][Branch1][=O] |
CC1(C)C[C@H](C(=O)O)CN(CC2(F)CC2)C1 | 1,875,453,891 | [C][C][Branch1][C][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][N][Branch1][#Branch2][C][C][Branch1][C][F][C][C][Ring1][Ring2][C][Ring1][#C] |
CC[C@H](C)C(=O)NC/C=C\CNC(=O)c1c(F)cc(F)cc1F | 1,738,453,158 | [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][/C][=C][\C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F] |
CN(C[C@@H]1CCCN1)C(=O)CCc1ccccn1 | 234,278,970 | [C][N][Branch1][=Branch2][C][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] |
CCCn1ccnc1CC[C@@H](COCC)NC | 1,949,785,417 | [C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][C][C@@H1][Branch1][Branch1][C][O][C][C][N][C] |
CCN1CC[C@H](Oc2cnccc2CNC)C1 | 2,216,519,791 | [C][C][N][C][C][C@H1][Branch1][=N][O][C][=C][N][=C][C][=C][Ring1][=Branch1][C][N][C][C][Ring1][#C] |
CN(c1nccn1C(C)(C)C)C1[C@@H]2CNC[C@@H]12 | 2,015,696,603 | [C][N][Branch1][S][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][C][N][C][C@@H1][Ring1][=Branch1][Ring1][Branch1] |
Cc1nc(CC(=O)NC[C@@H]2CCN(C(=O)Cn3ccnn3)[C@H]2c2cccnc2)cs1 | 1,804,518,621 | [C][C][=N][C][Branch2][Ring2][Branch1][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][C][=C][N][=N][Ring1][Branch1][C@H1][Ring1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][S][Ring2][Ring1][=N] |
CCc1ncsc1C(=O)NC[C@H](C)N(C)C(=O)[C@H](C)C(C)(C)C | 1,424,170,207 | [C][C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C] |
C[C@@H](OCc1ccccc1)[C@H](NC(=O)N1CC[C@H]2CCC[C@H]21)C(=O)O | 706,113,705 | [C][C@@H1][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][Branch2][C][=Branch1][C][=O][O] |
CCn1nc(C)cc1NC(=O)[C@@H]1CC(=O)N(c2cccc(C)c2C)C1 | 530,125,703 | [C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring1][=C] |
C[C@@H]1C[C@H](C(=O)N(C)C[C@@H]2[C@H]3CCCC[C@H]32)N1 | 1,912,863,516 | [C][C@@H1][C][C@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][#Branch1][N][Ring1][S] |
CCC[C@H](C)NCCNC[C@@H](COC)OC | 233,337,113 | [C][C][C][C@H1][Branch1][C][C][N][C][C][N][C][C@@H1][Branch1][Ring2][C][O][C][O][C] |
Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCN(S(=O)(=O)c2cccnc2)CC1 | 33,090,289 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][#C] |
C[C@@H](CNC(=O)[C@@H]1CCCc2nn[nH]c21)Nc1cnc(C#N)cn1 | 1,098,220,689 | [C][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][N][=N][NH1][C][=Ring1][Branch1][Ring1][=Branch2][N][C][=C][N][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2] |
C=C[C@@](C)(O)CC(=O)NC[C@@H]1CN(C(=O)c2ccncc2)CCO1 | 1,064,763,928 | [C][=C][C@@][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][O][Ring1][=C] |
O[C@H]([C@@H]1CCc2cccnc21)[C@@]12CCOC[C@H]1C2 | 2,073,915,560 | [O][C@H1][Branch1][=C][C@@H1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][C@@][C][C][O][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch1] |
C[C@@H](C(=O)NCCCCCCNC(=O)c1ccnnc1)C(C)(C)C | 1,758,233,674 | [C][C@@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][N][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] |
CCn1cnnc1Cn1c(COc2ccc(C#N)cc2)nnc1N1CCC(CCCO)CC1 | 1,710,199,064 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][Branch1][#C][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=N][N][=C][Ring1][#C][N][C][C][C][Branch1][Branch1][C][C][C][O][C][C][Ring1][#Branch2] |
CC[C@H]1Oc2cc([C@H](C)NC(=O)Nc3ccc(C)c(S(C)(=O)=O)c3)ccc2NC1=O | 535,439,588 | [C][C][C@H1][O][C][=C][C][Branch2][Ring1][S][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O][=C][C][=C][Ring2][Ring1][#Branch1][N][C][Ring2][Ring1][O][=O] |
CN1CCC2(CC1)CN(CC1(C3(N)CC3)CC1)C2 | 2,052,392,440 | [C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][Branch1][P][C][C][Branch1][=Branch2][C][Branch1][C][N][C][C][Ring1][Ring2][C][C][Ring1][#Branch1][C][Ring1][=C] |
CC(C)Oc1ccc(C(=O)N[C@@H]2COC3(C2)CN(CC#N)C3)cn1 | 1,053,820,948 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@@H1][C][O][C][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch1][Ring2][C][C][#N][C][Ring1][Branch2][C][=N][Ring2][Ring1][Ring2] |
CCOc1cnc([C@H](O)C[C@H]2CCCO2)nc1 | 2,001,200,292 | [C][C][O][C][=C][N][=C][Branch1][=N][C@H1][Branch1][C][O][C][C@H1][C][C][C][O][Ring1][Branch1][N][=C][Ring1][=C] |
NC(=O)CC[C@H](N)C(=O)NC[C@@H]1CCN(C(=O)c2sccc2Cl)[C@@H]1c1cccnc1 | 1,807,048,704 | [N][C][=Branch1][C][=O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Cl][C@@H1][Ring1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CCN(CCNC(=O)c1conc1C)C(=O)c1ccc([C@@H]2C[C@H]2C)o1 | 1,429,684,540 | [C][C][N][Branch1][S][C][C][N][C][=Branch1][C][=O][C][=C][O][N][=C][Ring1][Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C@@H1][C][C@H1][Ring1][Ring1][C][O][Ring1][=Branch2] |
O=C(c1ccc2c(c1)OCCO2)N(CCCBr)C1CC1 | 404,289,505 | [O][=C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][Branch1][Branch1][C][C][C][Br][C][C][C][Ring1][Ring1] |
NC[C@H](O)CCNCCC12CCC(CC1)CC2 | 2,012,787,709 | [N][C][C@H1][Branch1][C][O][C][C][N][C][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Ring1][Branch2] |
C[C@H](NC(=O)C(C)(C)C(C)(F)F)C1CN(C(=O)CCC2CC2)C1 | 1,424,644,379 | [C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][F][F][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring1][C][Ring1][O] |
CCC[C@@H](OC)C(=O)NC1(CNC(=O)[C@@H](F)C(C)C)CCCCC1 | 1,404,568,333 | [C][C][C][C@@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch1][S][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][F][C][Branch1][C][C][C][C][C][C][C][C][Ring1][#C] |
CCCCCN1CCC(C)(NC(=O)c2ccc3nc[nH]c3n2)CC1 | 1,724,003,995 | [C][C][C][C][C][N][C][C][C][Branch1][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][NH1][C][Ring1][Branch1][=N][Ring1][=Branch2][C][C][Ring2][Ring1][Ring1] |
CCS(=O)(=O)NC1CCN(C(=O)N[C@H]2CC[C@H](CNC(=O)OC(C)(C)C)C2)CC1 | 1,564,940,247 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C][C][C][Ring2][Ring1][#Branch1] |
CNC(=O)CC(=O)N(C)CCNC(=O)[C@@H](C)[C@H](C)COC | 1,355,657,492 | [C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][C][O][C] |
Cc1ccccc1O[C@@H](C)CNC(=O)c1c(C(F)(F)F)cnn1C | 669,262,882 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][N][Ring1][=Branch2][C] |
Cc1nnc([C@]2(O)CCCCC23CC3)n1C | 1,981,825,871 | [C][C][=N][N][=C][Branch1][S][C@][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][C][C][Ring1][Ring1][N][Ring1][=C][C] |
CN[C@H](c1cc(C)[nH]n1)c1cc(C)co1 | 1,933,384,019 | [C][N][C@H1][Branch1][O][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][C][=C][C][Branch1][C][C][=C][O][Ring1][=Branch1] |
C1C[C@@]2(CO1)C[C@H]2CO[C@@H]1C[C@@H]2CNC[C@@H]2C1 | 2,021,130,896 | [C][C][C@@][Branch1][Branch1][C][O][Ring1][Branch1][C][C@H1][Ring1][Branch1][C][O][C@@H1][C][C@@H1][C][N][C][C@@H1][Ring1][Branch1][C][Ring1][Branch2] |
COC[C@H]1C[C@@H](c2cnnc(C)c2)[C@H](N)C1 | 1,987,243,351 | [C][O][C][C@H1][C][C@@H1][Branch1][N][C][=C][N][=N][C][Branch1][C][C][=C][Ring1][#Branch1][C@H1][Branch1][C][N][C][Ring1][=N] |
COc1ccc(Br)c(NC[C@H]2CCCCN(C)C2)n1 | 2,265,868,372 | [C][O][C][=C][C][=C][Branch1][C][Br][C][Branch1][#C][N][C][C@H1][C][C][C][C][N][Branch1][C][C][C][Ring1][Branch2][=N][Ring1][P] |
Cn1cnc(N2CCC3(CCC3)C2)c1CN | 1,982,527,367 | [C][N][C][=N][C][Branch1][#C][N][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][Branch2][=C][Ring1][=N][C][N] |
O=C(Cc1ccc(Cl)nc1)NCCCCNOCc1ccccc1 | 1,963,565,646 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][N][C][C][C][C][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@@H]1OCC[C@@H]1CNC1(C(=O)O)CC2(CC2)C1 | 2,306,018,104 | [C][C@@H1][O][C][C][C@@H1][Ring1][Branch1][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch2] |
O=C(O)Cc1ccc(Br)nc1F | 238,689,109 | [O][=C][Branch1][C][O][C][C][=C][C][=C][Branch1][C][Br][N][=C][Ring1][#Branch1][F] |
CN(C[C@@H](O)c1cccnc1)[C@H]1C[C@@H]2C[C@@H]2C1 | 2,000,123,826 | [C][N][Branch1][=C][C][C@@H1][Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1] |
CC(C)[C@@H](CC(=O)CC1(c2ccccc2)CC1)NC(=O)OC(C)(C)C | 703,753,678 | [C][C][Branch1][C][C][C@@H1][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CC[C@@H](C)[C@@H](C)C(=O)NCCN(C)C(=O)c1ccncc1OC(C)C | 1,398,015,868 | [C][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C] |
O=C(CCCCO)N[C@H]1CCCC2(CC2)C1 | 695,596,363 | [O][=C][Branch1][=Branch1][C][C][C][C][O][N][C@H1][C][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][Branch2] |
C[C@@H](C(=O)N1CCOC[C@]2(CN(C(=O)c3cncs3)CCO2)C1)n1cccc1C=O | 1,834,467,192 | [C][C@@H1][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C@][Branch2][Ring1][Branch1][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][S][Ring1][Branch1][C][C][O][Ring1][=N][C][Ring2][Ring1][Ring1][N][C][=C][C][=C][Ring1][Branch1][C][=O] |
Oc1cnc2cc(CC3CCNCC3)ccc2n1 | 258,281,138 | [O][C][=C][N][=C][C][=C][Branch1][#Branch2][C][C][C][C][N][C][C][Ring1][=Branch1][C][=C][C][Ring1][=N][=N][Ring1][P] |
CC(=O)NCC1(NC(=O)[C@@H](C)Oc2ccc(F)cc2)CCCCC1 | 1,370,031,109 | [C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][C][Ring2][Ring1][Ring1] |
CNCc1cnccc1N1CCN2CCC[C@@H]2C1 | 128,916,312 | [C][N][C][C][=C][N][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch2] |
C=CCC(C)(C)C(=O)N(C)[C@H]1CN(C(=O)CCC(=C)C)C[C@@H]1O | 1,048,866,099 | [C][=C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=C][C][C][C@@H1][Ring1][N][O] |
Cc1cnc([C@]2(F)CCOC[C@@H]2N)c(F)c1 | 1,992,652,427 | [C][C][=C][N][=C][Branch1][=N][C@][Branch1][C][F][C][C][O][C][C@@H1][Ring1][#Branch1][N][C][Branch1][C][F][=C][Ring1][#C] |
CCCN(C(=O)[C@@H]1[C@H]2CCCC[C@H]21)[C@H]1CCN(C(=O)c2cc[nH]c2)C1 | 1,398,422,869 | [C][C][C][N][Branch1][S][C][=Branch1][C][=O][C@@H1][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][#Branch1][C@H1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=Ring1][Branch1][C][Ring1][N] |