smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
COc1cc(C)c([C@@H](C)NC[C@H](C)CN2CCOCC2)cc1OC | 153,137,954 | [C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C@@H1][Branch1][C][C][N][C][C@H1][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][O][C] |
CCOCCN1CCN(c2nnc(-c3ccccc3F)n2C[C@@H]2CCOC2)C[C@H]1CC | 576,125,379 | [C][C][O][C][C][N][C][C][N][Branch2][Ring1][O][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Ring1][N][C][C@@H1][C][C][O][C][Ring1][Branch1][C][C@H1][Ring2][Ring1][Branch2][C][C] |
COC(=O)c1csc(NC(=O)C(=O)NCc2ccc(N3CCO[C@H](C)C3)nc2)c1C | 611,456,424 | [C][O][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][N][N][C][C][O][C@H1][Branch1][C][C][C][Ring1][#Branch1][N][=C][Ring1][=N][=C][Ring2][Ring1][=Branch2][C] |
C[C@H](OC(=O)c1ccc(CN2CCCC2)cc1)C(=O)Nc1ccccc1Oc1ccccc1 | 857,834,520 | [C][C@H1][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC[C@H](C)c1nnc(N(C)[C@@H]2CCCN(c3cccnn3)C2)n1CCN(CC)C(C)C | 1,708,387,576 | [C][C][C@H1][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][#Branch1][N][Branch1][C][C][C@@H1][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][N][=N][Ring1][=Branch1][C][Ring1][N][N][Ring2][Ring1][Ring1][C][C][N][Branch1][Ring1][C][C][C][Branch1][C][C][C] |
C[C@@H]1C[C@H](N2CCCCC[C@H]2CO)CCN1 | 691,733,711 | [C][C@@H1][C][C@H1][Branch1][N][N][C][C][C][C][C][C@H1][Ring1][#Branch1][C][O][C][C][N][Ring1][#C] |
CCOC(=O)C(C)(C)[C@H](N)C1(OC(C)C)CC1 | 1,927,423,867 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][N][C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][C][Ring1][#Branch1] |
CC(C)(C)[C@H](CNCC1CC1)NC(=O)c1n[nH]cc1C(F)(F)F | 1,442,155,502 | [C][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Ring1][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F] |
C[C@H]1C[C@H](COCCC2COC2)CCN1 | 1,961,668,844 | [C][C@H1][C][C@H1][Branch1][O][C][O][C][C][C][C][O][C][Ring1][Ring2][C][C][N][Ring1][=C] |
CN1CCN(C2(C(=O)Nc3ccc(C4(NC(=O)C5CC(O)C5)CCC4)cc3)CC2)CC1 | 1,790,445,537 | [C][N][C][C][N][Branch2][Ring2][P][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][Ring1][Branch1][C][C][C][Ring1][N][C][=C][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][=C] |
CC(C)(C)OC(=O)N[C@H]1CC[C@H](C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C4(C#N)CC4)[C@H]3C2)CC1 | 1,786,695,220 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C][C@H1][C][O][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][C][Ring1][Branch1][C@H1][Ring1][=C][C][Ring2][Ring1][C][C][C][Ring2][Ring1][#Branch2] |
COCCCC(=O)N[C@H]1CCCN(Cc2nc(C)sc2C)[C@@H]1C | 1,717,863,539 | [C][O][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][=N][C][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][C@@H1][Ring1][=C][C] |
CC(=O)NCC(=O)N(C)C1CN(C(=O)Cc2csc(C)n2)C1 | 1,506,253,784 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][Ring1][=N] |
Cn1nccc1[C@](C)(Oc1ccc(F)cc1Br)C(=O)O | 1,919,736,692 | [C][N][N][=C][C][=C][Ring1][Branch1][C@][Branch1][C][C][Branch1][=C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br][C][=Branch1][C][=O][O] |
CCN[C@H](CCCOCc1ccccc1)c1ccc(F)c(COC)c1 | 2,085,377,393 | [C][C][N][C@H1][Branch1][=C][C][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][Ring2][C][O][C][=C][Ring1][#Branch2] |
COCCN(CC(C)C)C[C@H](N)C1(F)CC1 | 1,994,099,851 | [C][O][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C@H1][Branch1][C][N][C][Branch1][C][F][C][C][Ring1][Ring2] |
CCN1CCO[C@@H]([C@@H](N)c2ccc(Br)c(Cl)c2)C1 | 2,041,612,196 | [C][C][N][C][C][O][C@@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][S] |
CNc1ccc(F)cc1C(=O)NC[C@@H]1CCN1Cc1ccccc1 | 2,024,134,206 | [C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Ring1][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@]12C[C@@H]1CN([C@]1(CN)CCCSC1)C2 | 1,932,260,763 | [C][C@][C][C@@H1][Ring1][Ring1][C][N][Branch1][=N][C@][Branch1][Ring1][C][N][C][C][C][S][C][Ring1][Branch2][C][Ring1][=C] |
CCCCN(CCO)c1cc(N2CCN(CC(C)=O)CC2)nc(-c2ccccc2Cl)n1 | 1,869,238,805 | [C][C][C][C][N][Branch1][Ring2][C][C][O][C][=C][C][Branch1][P][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][=O][C][C][Ring1][#Branch2][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring2][Ring1][#Branch1] |
COCCn1nccc1C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)CCc1cccnc1OC | 1,848,207,395 | [C][O][C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@H1][C@@H1][Ring1][Branch1][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C] |
CCC(C)(C)CN1C[C@@H]2COC[C@@]2(CO)C1 | 2,210,676,430 | [C][C][C][Branch1][C][C][Branch1][C][C][C][N][C][C@@H1][C][O][C][C@@][Ring1][Branch1][Branch1][Ring1][C][O][C][Ring1][#Branch2] |
COC[C@]1(CN2CCSC[C@@H]2S(C)(=O)=O)CNCCO1 | 710,830,749 | [C][O][C][C@][Branch2][Ring1][C][C][N][C][C][S][C][C@@H1][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][N][C][C][O][Ring1][P] |
Nc1cnncc1-c1cccn2nccc12 | 1,986,957,563 | [N][C][=C][N][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][N][N][=C][C][=C][Ring1][=Branch2][Ring1][Branch1] |
COc1ccccc1[C@H](C)N(C)C(=O)CN(C(C)C)[C@@H]1CCOC1 | 361,428,358 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C@@H1][C][C][O][C][Ring1][Branch1] |
CC[C@H]1[C@H](O)CCN1[C@@H]1CCC[C@@H](NC)CC1 | 2,251,055,140 | [C][C][C@H1][C@H1][Branch1][C][O][C][C][N][Ring1][=Branch1][C@@H1][C][C][C][C@@H1][Branch1][Ring1][N][C][C][C][Ring1][=Branch2] |
CCn1nccc1C(=O)N[C@@H](C)[C@@H](C)NC(=O)c1sc(C)cc1C | 1,442,475,385 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=C][C][=Ring1][=Branch1][C] |
C=C1CCC(C(=O)NCC2(O)CN(C(=O)[C@@H]3CCO[C@@H]3C)C2)CC1 | 1,045,769,071 | [C][=C][C][C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][N][Branch1][=N][C][=Branch1][C][=O][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][C][Ring1][=N][C][C][Ring2][Ring1][#Branch1] |
CC1(CCC(=O)N2CCC3(CCN(C(=O)C(F)F)CC3)C2)CC1 | 1,375,550,776 | [C][C][Branch2][Ring2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][F][F][C][C][Ring1][O][C][Ring1][#C][C][C][Ring2][Ring1][=Branch1] |
CCOCC(=O)N[C@H]1C[C@H](NC(=O)CC(=O)NC)C12CCC2 | 1,735,804,924 | [C][C][O][C][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][Ring1][N][C][C][C][Ring1][Ring2] |
CC/C(C)=C\C(=O)N1C[C@H]2CCN(C(=O)c3ccc(F)c(F)c3)C[C@H]21 | 1,489,648,682 | [C][C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C@H1][Ring1][S][Ring2][Ring1][C] |
COC(=O)[C@H](C)N(C)[C@@H]1CC[C@@H]2C[C@H]2C1 | 1,957,485,144 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][C][C][C@@H1][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][Ring1][#Branch1] |
C[C@@H](O)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)c1c(I)ccnc1F)C2 | 1,801,952,559 | [C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][I][C][=C][N][=C][Ring1][#Branch1][F][C][Ring2][Ring1][C] |
C[C@@H](CCNCCOC1CCC1)NC(=O)[C@@H]1CCOc2ccccc21 | 1,482,880,187 | [C][C@@H1][Branch1][=N][C][C][N][C][C][O][C][C][C][C][Ring1][Ring2][N][C][=Branch1][C][=O][C@@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] |
C[C@H](C(=O)NCc1cscn1)n1cccc1 | 127,168,840 | [C][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][S][C][=N][Ring1][Branch1][N][C][=C][C][=C][Ring1][Branch1] |
CC[C@H](C)[C@@](C)(O)CNC(=O)C(=O)Nc1cccc(S(=O)(=O)NC(C)(C)C)c1C | 606,998,315 | [C][C][C@H1][Branch1][C][C][C@@][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=C][C] |
C[C@@H]1OCC[C@@H]1C(=O)NNC(=O)NCCOCC(F)F | 826,592,884 | [C][C@@H1][O][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][C][C][O][C][C][Branch1][C][F][F] |
CCCCCOC(=O)N[C@H]1COC(C)(C)[C@H]1N | 2,022,062,368 | [C][C][C][C][C][O][C][=Branch1][C][=O][N][C@H1][C][O][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][#Branch1][N] |
CCC1(CC(=O)NC[C@H](c2ccccc2OC)N2CCCC2)COC1 | 929,354,653 | [C][C][C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][C][C][C][C][Ring1][Branch1][C][O][C][Ring2][Ring1][#Branch1] |
Cc1ccc2c(c1)CN([C@H](CN)[C@H](C)NC(=O)OC(C)(C)C)CC2 | 2,004,322,634 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Branch2][C@H1][Branch1][Ring1][C][N][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Ring2] |
Cc1ccoc1C(=O)N1CCC[C@@H]1CCCNC(=O)c1ccn(C)c1 | 1,495,763,864 | [C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=Ring1][=Branch1] |
CO[C@H](C[S@@](=N)(=O)Cc1ccncc1Br)C1CC1 | 2,224,067,508 | [C][O][C@H1][Branch2][Ring1][Ring1][C][S@@][=Branch1][C][=N][=Branch1][C][=O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][Br][C][C][C][Ring1][Ring1] |
CC(C)(C)OC(=O)N[C@@H]1C[C@H]1CN=c1cc(Cl)nc(Cl)[nH]1 | 1,955,963,668 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Ring1][Ring1][C][N][=C][C][=C][Branch1][C][Cl][N][=C][Branch1][C][Cl][NH1][Ring1][Branch2] |
CCn1ncc(Br)c1[C@H](CN1CCC(CNC(=O)OC(C)(C)C)CC1)NC | 1,923,373,760 | [C][C][N][N][=C][C][Branch1][C][Br][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][O][C][N][C][C][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#C][N][C] |
CC[C@@H]1C[C@](NCCC2CN(C(=O)OC(C)(C)C)C2)(C(=O)O)CN1Cc1ccccc1 | 2,306,165,508 | [C][C][C@@H1][C][C@][Branch2][Ring1][=Branch2][N][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][N][Ring2][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@@]1(CN(CCCC(=O)O)Cc2ccccc2)CCCCC1(F)F | 2,002,589,605 | [C][C@@][Branch2][Ring1][=Branch1][C][N][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring2][Ring1][Branch1][Branch1][C][F][F] |
Cc1ccc(F)c(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2C(F)(F)F)c1F | 499,616,588 | [C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][=N][F] |
CCO[C@H]1[C@@H](C(=O)N(C)[C@H]2C[C@@H](OC)C2)[C@H]1C | 908,133,379 | [C][C][O][C@H1][C@@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][C@@H1][Branch1][Ring1][O][C][C][Ring1][=Branch1][C@H1][Ring1][=N][C] |
CO[C@@H](C)CCC(=O)N[C@H](CNC(=O)C(C)(C)C)C1CCCC1 | 1,434,138,955 | [C][O][C@@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][Ring1][Branch1] |
CC1(CC(=O)N[C@H]2C[C@H](CNCc3ncc(Cl)s3)C2)CC1 | 1,410,212,502 | [C][C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][=C][C][N][C][C][=N][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][Ring1][=N][C][C][Ring2][Ring1][Ring2] |
COC[C@H](C)N(C)[C@H]1C[C@@H](O)CC(C)(C)C1 | 1,986,201,545 | [C][O][C][C@H1][Branch1][C][C][N][Branch1][C][C][C@H1][C][C@@H1][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2] |
COCc1cc(Br)cc([C@H](O)[C@H]2CC=C[C@@H](N)C2)c1 | 2,337,140,999 | [C][O][C][C][=C][C][Branch1][C][Br][=C][C][Branch1][S][C@H1][Branch1][C][O][C@H1][C][C][=C][C@@H1][Branch1][C][N][C][Ring1][#Branch1][=C][Ring1][S] |
CN(C(=O)c1cccc(O)n1)C1CCC(CBr)CC1 | 2,114,665,220 | [C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=N][Ring1][#Branch1][C][C][C][C][Branch1][Ring1][C][Br][C][C][Ring1][Branch2] |
C[C@H](CNC(=O)C(=O)N1CCN(c2ccc(F)cc2Cl)CC1)CN1CCOCC1 | 560,887,694 | [C][C@H1][Branch2][Ring1][P][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][=C][C][N][C][C][O][C][C][Ring1][=Branch1] |
C[C@H]1C[C@@H](OCc2ccnn2C)CCN1 | 1,961,252,511 | [C][C@H1][C][C@@H1][Branch1][O][O][C][C][=C][C][=N][N][Ring1][Branch1][C][C][C][N][Ring1][=C] |
COC(=O)c1ccc(NC(=O)C(=O)NC[C@@H](C)CN2CCOCC2)c(OC(F)F)c1 | 610,030,855 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring2][Ring1][#Branch2] |
CC(=O)N1CCCc2cc(NC(=O)N3CCC34CCOCC4)ccc21 | 683,406,317 | [C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch1] |
O=C(C1CC1)N1CCC([C@@H]2CCN(CCOCC(F)(F)F)C2)CC1 | 1,499,469,566 | [O][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][C][Branch2][Ring1][=Branch1][C@@H1][C][C][N][Branch1][=N][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=N][C][C][Ring2][Ring1][Ring1] |
CCN(CCNC(=O)Cn1cncc1C)C(=O)[C@@H](C)NC(C)=O | 1,387,248,474 | [C][C][N][Branch1][P][C][C][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][Ring1][Branch1][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][Branch1][C][C][=O] |
COC(=O)CC1(NCCOCC(C)C)CC1 | 566,682,564 | [C][O][C][=Branch1][C][=O][C][C][Branch1][O][N][C][C][O][C][C][Branch1][C][C][C][C][C][Ring1][O] |
Cc1ccoc1C(=O)N1[C@H]2CC[C@@H]1C[C@H]2NC(=O)CCc1ccoc1 | 1,371,946,546 | [C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][=C][O][C][=Ring1][Branch1] |
CCC(=O)Nc1cccc(NC(=O)C=Cc2ccc(C(C)C)cc2)c1 | 2,293,908,434 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2] |
CN=c1cc(C(=O)NC2(CC3CC3)CCC2)c(Br)c[nH]1 | 2,189,897,981 | [C][N][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][C][Ring1][Branch2][C][Branch1][C][Br][=C][NH1][Ring2][Ring1][C] |
CC#CCCCC(=O)NC1(CO)CCN(C(=O)[C@@H]2CCOC2)CC1 | 1,080,952,251 | [C][C][#C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][N][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][O][C][Ring1][Branch1][C][C][Ring1][#C] |
O=C(OCC[C@@H]1CCNC1=O)c1ccc(NS(=O)(=O)c2ccc3nc(O)[nH]c3c2)cc1 | 813,915,975 | [O][=C][Branch1][N][O][C][C][C@@H1][C][C][N][C][Ring1][Branch1][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][C][O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] |
C[C@@]1(C#N)CCCN(C(=O)NCC2(C(=O)O)CCOCC2)C1 | 592,211,180 | [C][C@@][Branch1][Ring1][C][#N][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][O][C][C][Ring1][=Branch2][C][Ring2][Ring1][Branch1] |
C[C@H](NC[C@](C)(O)C1CC1)[C@H]1CCCNC1 | 578,979,057 | [C][C@H1][Branch1][#C][N][C][C@][Branch1][C][C][Branch1][C][O][C][C][C][Ring1][Ring1][C@H1][C][C][C][N][C][Ring1][=Branch1] |
Cc1cc(OCC(=O)NCC#N)cc(C)c1S(=O)(=O)F | 2,191,423,189 | [C][C][=C][C][Branch1][O][O][C][C][=Branch1][C][=O][N][C][C][#N][=C][C][Branch1][C][C][=C][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][F] |
CCc1cnc(NC[C@@H](CN)C(F)(F)F)nc1 | 2,011,517,987 | [C][C][C][=C][N][=C][Branch1][S][N][C][C@@H1][Branch1][Ring1][C][N][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#C] |
COc1cnccc1[C@H](C)NC[C@H](C)CO | 309,847,861 | [C][O][C][=C][N][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][N][C][C@H1][Branch1][C][C][C][O] |
Cc1cc(Cn2c([C@@H]3CCCC[C@@H]3O)nnc2N2CCCCC2)no1 | 1,773,566,434 | [C][C][=C][C][Branch2][Ring1][N][C][N][C][Branch1][#Branch2][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][=N][N][=C][Ring1][N][N][C][C][C][C][C][Ring1][=Branch1][=N][O][Ring2][Ring1][Branch2] |
CN1CC(COCCCCC(C)(C)CN)C1 | 1,899,442,176 | [C][N][C][C][Branch1][S][C][O][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][N][C][Ring1][#C] |
Cc1occc1C(=O)N[C@@H](C)[C@@H](C)NC(=O)c1ccc(F)cc1F | 1,426,397,605 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] |
C[C@@H](C(=O)N1CC[C@@](O)(C(C)(C)C)C1)C(F)F | 2,247,501,981 | [C][C@@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2][C][Branch1][C][F][F] |
C=CCC[C@H](CO)NC(=O)C(=O)Nc1ccc(C)c([N+](=O)[O-])c1 | 454,054,614 | [C][=C][C][C][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2] |
CCC[C@H]1C[C@H]1C(=O)NCc1cnc(O)[nH]1 | 1,992,974,781 | [C][C][C][C@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][N][=C][Branch1][C][O][NH1][Ring1][=Branch1] |
CSC[C@H](NC(=O)CCSc1ccccc1Cl)C(=O)O | 910,889,373 | [C][S][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][O] |
CC[C@H]1[C@@H](C(=O)Cc2cnn(C)c2)[C@@H]1C | 1,930,992,946 | [C][C][C@H1][C@@H1][Branch1][S][C][=Branch1][C][=O][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C@@H1][Ring1][N][C] |
N[C@@H](Cc1ncc[nH]1)c1ccc2c(c1)OCCO2 | 36,946,730 | [N][C@@H1][Branch1][=Branch2][C][C][=N][C][=C][NH1][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] |
CC(C)OC1CN([C@@H]2CC[C@@H]2CNC2CC2)C1 | 1,996,711,562 | [C][C][Branch1][C][C][O][C][C][N][Branch1][=C][C@@H1][C][C][C@@H1][Ring1][Ring2][C][N][C][C][C][Ring1][Ring1][C][Ring1][=N] |
O=C(Nc1ccsc1Cl)N[C@H](Cc1nccs1)C(=O)O | 2,172,332,580 | [O][=C][Branch1][#Branch2][N][C][C][=C][S][C][=Ring1][Branch1][Cl][N][C@H1][Branch1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][O] |
O=C(COc1ccc(Br)cn1)N[C@H]1C[C@H]2C=C[C@H]1CC2 | 1,535,974,796 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][N][C@H1][C][C@H1][C][=C][C@H1][Ring1][=Branch1][C][C][Ring1][=Branch1] |
CCOC(=O)[C@@H](COC)OC(=O)/C=C/c1ccc2ccccc2c1 | 183,791,195 | [C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][Ring2][C][O][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] |
C[C@@H]1C[C@H](N[C@@H]2[C@@H]3CCCO[C@H]32)CN1C1CC1 | 2,007,566,455 | [C][C@@H1][C][C@H1][Branch1][=N][N][C@@H1][C@@H1][C][C][C][O][C@H1][Ring1][=Branch1][Ring1][#Branch1][C][N][Ring1][=N][C][C][C][Ring1][Ring1] |
CCC=C1CN(C[C@H]2COC[C@H](C)N2)C1 | 1,975,219,792 | [C][C][C][=C][C][N][Branch1][=N][C][C@H1][C][O][C][C@H1][Branch1][C][C][N][Ring1][#Branch1][C][Ring1][N] |
C/C(=C\C(=O)N1CCC([C@]2(C)COC(=O)N2)CC1)c1cccc(F)c1 | 928,167,126 | [C][/C][=Branch2][Ring1][=N][=C][\C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C@][Branch1][C][C][C][O][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][Ring1][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
Cc1cc([C@H](O)C(=O)CC2CC3(CC3)C2)nn1C | 2,063,161,080 | [C][C][=C][C][Branch2][Ring1][=Branch1][C@H1][Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch1][=N][N][Ring1][S][C] |
C/C=C(/C)C(=O)N[C@@H]1CCC[C@@H](NC(=O)CCC2CCOCC2)C1 | 1,678,980,625 | [C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][C][C][C][O][C][C][Ring1][=Branch1][C][Ring1][P] |
CCC[C@H](COC)c1nnc2n1CCN[C@@H]2C | 2,018,006,222 | [C][C][C][C@H1][Branch1][Ring2][C][O][C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][C@@H1][Ring1][=Branch1][C] |
COc1cnc(=NCc2ccc(Cl)cc2Br)[nH]c1 | 564,581,431 | [C][O][C][C][=N][C][=Branch1][#C][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Br][NH1][C][=Ring1][S] |
CN(C(=O)[C@]1(C)CCCC[C@H]1N)C1CCC1 | 695,497,057 | [C][N][Branch1][P][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][C][C][C@H1][Ring1][#Branch1][N][C][C][C][C][Ring1][Ring2] |
C=CCOCC(=O)NCCN(CCO)C(=O)c1conc1C1CC1 | 1,058,786,279 | [C][=C][C][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][=C][O][N][=C][Ring1][Branch1][C][C][C][Ring1][Ring1] |
Cc1ccc(N(CCC(=O)N2Cc3cnn(C)c3C2)S(=O)(=O)c2ccc(C)cc2)cc1 | 1,569,375,491 | [C][C][=C][C][=C][Branch2][Ring2][N][N][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=C] |
COc1ccc(CCNC(=O)N(C)C[C@H]2CCCN2C)c(Cl)c1 | 420,819,876 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][C][C][C][N][Ring1][Branch1][C][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch1] |
C[C@@H]1C[C@H]1C(=O)Nc1ccc(C(=O)NCCC2CCOCC2)cc1 | 357,904,827 | [C][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][P] |
CCN(Cc1ccc(OC)cc1OC)C(=O)NCc1nc(C)c(-c2ccc(Cl)cc2)o1 | 473,665,421 | [C][C][N][Branch1][S][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][=N] |
Cn1cncc1-c1nc(S)c2c(n1)COC2 | 1,922,190,248 | [C][N][C][=N][C][=C][Ring1][Branch1][C][=N][C][Branch1][C][S][=C][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][O][C][Ring1][=Branch1] |
CS[C@@H](C)CCC(=O)Nc1nc(/C=C/c2ccccc2)cs1 | 1,435,130,313 | [C][S][C@@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][=N] |
COc1cccc([C@H](CNC(=O)C(=O)N2CCOC[C@H]2c2nc(C)cs2)N(C)C)c1 | 559,411,751 | [C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C@H1][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Ring1][=Branch1][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][N][Branch1][C][C][C][=C][Ring2][Ring1][N] |
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCC[S@](=O)C(C)(C)C)CC2)cc1 | 732,770,996 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][S@][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch2] |