smiles
large_stringlengths 5
271
| zinc_id
int64 213
2.38B
| SELFIES
stringlengths 13
1.1k
|
|---|---|---|
CCC[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)Cc1cccc(C2CCC2)c1 | 2,320,626,170 | [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][O][C][C][=C][C][=C][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=C][Ring1][#Branch2] |
CC(C)[C@@H](C)[C@H](C[C@H]1[C@@H]2COC[C@@H]21)OCCN | 2,252,603,899 | [C][C][Branch1][C][C][C@@H1][Branch1][C][C][C@H1][Branch1][N][C][C@H1][C@@H1][C][O][C][C@@H1][Ring1][Branch1][Ring1][=Branch1][O][C][C][N] |
CC(C)[C@@H]1CC[C@@H](O)C[C@H]1n1ccncc1=O | 725,371,305 | [C][C][Branch1][C][C][C@@H1][C][C][C@@H1][Branch1][C][O][C][C@H1][Ring1][#Branch1][N][C][=C][N][=C][C][Ring1][=Branch1][=O] |
CCN(C[C@H]1CCN(Cc2ccccc2)C1)C(=O)N[C@@H]1CCCn2nc(C(=O)OC)cc21 | 1,471,531,458 | [C][C][N][Branch2][Ring1][Ring2][C][C@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][N][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][=Branch2][Ring1][=N] |
COCC(C)(C)CC(=O)N1C[C@@H]2CN(Cc3cccc(F)c3)C[C@@H]2C1 | 1,407,553,512 | [C][O][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C@@H1][Ring1][=N][C][Ring1][S] |
C[C@@]1(CNCC2=CCCCC2)CCN(C(=O)[C@H]2CN3CCC2CC3)C1 | 1,500,348,233 | [C][C@@][Branch1][N][C][N][C][C][=C][C][C][C][C][Ring1][=Branch1][C][C][N][Branch1][P][C][=Branch1][C][=O][C@H1][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][Ring2][Ring1][Branch2] |
CCN(CCCNC(=O)c1cccc(OC)c1)Cc1cncc(F)c1 | 1,316,905,656 | [C][C][N][Branch2][Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
COc1nccc(C)c1[C@](C)(O)[C@H]1CCOC1 | 2,304,015,415 | [C][O][C][=N][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C@][Branch1][C][C][Branch1][C][O][C@H1][C][C][O][C][Ring1][Branch1] |
COC[C@H](OC)C(=O)N[C@H](C)C1CN(C(=O)CSC)C1 | 1,450,385,026 | [C][O][C][C@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][N][Branch1][Branch2][C][=Branch1][C][=O][C][S][C][C][Ring1][=Branch2] |
COc1ccc([C@@H]2CCNC[C@@H]2NC(=O)[C@@H]2CC[C@@H]3C[C@H]3C2)cc1F | 659,355,803 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C@@H1][C][C][N][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1][F] |
CC1(C)CN(C(=O)[C@@]23CCC[C@@H]2C3)CC[C@H]1N | 1,940,356,832 | [C][C][Branch1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1][C][C][C@H1][Ring1][#C][N] |
C[C@@H]1[C@@H](N)CC[C@H]1N1C[C@@H]2C[C@H]1C[C@@H]2N(C)C | 2,302,284,429 | [C][C@@H1][C@@H1][Branch1][C][N][C][C][C@H1][Ring1][=Branch1][N][C][C@@H1][C][C@H1][Ring1][Branch1][C][C@@H1][Ring1][Branch1][N][Branch1][C][C][C] |
C[C@H]1CN(C(=O)N[C@@H]2CCC3CC2C3)CCN1 | 2,015,608,788 | [C][C@H1][C][N][Branch1][P][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Ring2][C][C][N][Ring1][S] |
Cc1nn(C)c(N(C)C[C@@H]2C[C@@H]2CF)c1CN | 1,909,473,691 | [C][C][=N][N][Branch1][C][C][C][Branch1][=N][N][Branch1][C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][F][=C][Ring1][=C][C][N] |
CCCn1ccnc1[C@H](N)[C@@H](O)[C@H]1[C@H]2CCC[C@H]21 | 2,048,521,890 | [C][C][C][N][C][=C][N][=C][Ring1][Branch1][C@H1][Branch1][C][N][C@@H1][Branch1][C][O][C@H1][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][=Branch1] |
C[C@](CN)([C@H]1C[C@H]2CC[C@H]1O2)N(Cc1ccccc1)C[C@H]1CCCO1 | 2,034,747,769 | [C][C@][Branch1][Ring1][C][N][Branch1][N][C@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][O][Ring1][Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][C][C][C][O][Ring1][Branch1] |
CN(C[C@@H]1CCN1C(=O)c1cnon1)C(=O)CCn1ccnn1 | 1,396,467,583 | [C][N][Branch2][Ring1][Ring1][C][C@@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][C][=N][O][N][=Ring1][Branch1][C][=Branch1][C][=O][C][C][N][C][=C][N][=N][Ring1][Branch1] |
CC(C)(C)OC(=O)NC[C@](CF)(NC[C@H]1CN(Cc2ccccc2)CC12CCC2)C(=O)O | 2,324,645,584 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@][Branch1][Ring1][C][F][Branch2][Ring1][#Branch2][N][C][C@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][O] |
CCN(CC)C(=O)[C@H](CC(=O)O)c1ccco1 | 76,621,098 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][O][Ring1][Branch1] |
Cc1cc(C)cc(C(=O)N2CCCC[C@H]2C(=O)Nc2ccc(N3CC[C@H](N(C)C)C3)cn2)c1 | 536,933,916 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][N][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][Ring1][Branch2][C][=N][Ring1][=C][=C][Ring2][Ring1][S] |
C[C@@H](C(=O)N[C@H]1CCc2nc(NC(=O)c3[nH]nc4ccncc34)sc2C1)n1ccnn1 | 1,816,864,974 | [C][C@@H1][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C@H1][C][C][C][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][NH1][N][=C][C][=C][N][=C][C][=Ring1][=Branch2][Ring1][=Branch1][S][C][=Ring1][P][C][Ring2][Ring1][Branch1][N][C][=C][N][=N][Ring1][Branch1] |
CCN(CCNC(=O)c1oc(C)cc1C)C(=O)c1cc[nH]c1C1CC1 | 1,528,803,285 | [C][C][N][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][O][C][Branch1][C][C][=C][C][=Ring1][=Branch1][C][C][=Branch1][C][=O][C][C][=C][NH1][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] |
C[C@H](N[C@H]1CC[C@@H]1N(C)C)C1(F)CC1 | 1,955,134,253 | [C][C@H1][Branch1][=N][N][C@H1][C][C][C@@H1][Ring1][Ring2][N][Branch1][C][C][C][C][Branch1][C][F][C][C][Ring1][Ring2] |
C#CCSCCn1c(Cc2ccccc2C)nnc1N1CCN(S(C)(=O)=O)CC1 | 1,286,506,169 | [C][#C][C][S][C][C][N][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Ring1][=N][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2] |
C1=CCCC(N2CC[C@H](N3CCNCC3)C2)CC1 | 2,257,921,369 | [C][=C][C][C][C][Branch2][Ring1][C][N][C][C][C@H1][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][Ring1][O][C][C][Ring2][Ring1][C] |
O=S(=O)(NCC1[C@H]2CCC[C@H]12)c1ccccc1Br | 1,974,336,497 | [O][=S][=Branch1][C][=O][Branch1][=N][N][C][C][C@H1][C][C][C][C@H1][Ring1][=Branch1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] |
Cc1cccc(Nc2cccc(OC(C)C)c2N)c1Br | 135,148,268 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Ring1][#Branch2][N][=C][Ring2][Ring1][C][Br] |
CCn1cc(CC(=O)N[C@@H](C)CCNCC2CC3(CCC3)C2)cn1 | 1,732,743,746 | [C][C][N][C][=C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][N][C][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][#Branch1][C][=N][Ring2][Ring1][=Branch1] |
O=C(NCCCOc1ccccc1F)N1CC[C@H]2CSC[C@H]2C1 | 868,018,599 | [O][=C][Branch1][#C][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][C@H1][C][S][C][C@H1][Ring1][Branch1][C][Ring1][=Branch2] |
CC[C@H](C(=N)NO)C(=O)N1CCC[C@H]1C1CC1 | 706,474,116 | [C][C][C@H1][Branch1][#Branch1][C][=Branch1][C][=N][N][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][C][C][Ring1][Ring1] |
CS(=O)(=O)CCC(=O)N1CCCC[C@H]1c1cc(NC(=O)c2ccc(O)c([N+](=O)[O-])c2)n[nH]1 | 1,821,047,470 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][=N][NH1][Ring2][Ring1][C] |
CCC1(CC)CCN1C(=O)[C@@H](N)C(C)(F)F | 1,986,636,560 | [C][C][C][Branch1][Ring1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][Branch1][C][C][Branch1][C][F][F] |
C=CC(C)(C)C(=O)N1CC[C@@](O)(CNC(=O)C(C)(C)C2CC2)C1 | 1,040,633,697 | [C][=C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][O][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][Ring1][C][Ring1][S] |
CC(C)(C)OC(=O)NC1CC(O)(C(=O)c2cc3ccccc3cn2)C1 | 2,220,439,393 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][#Branch2][C][Ring1][P] |
COC(=O)C1CCC2(CC1)NC(=O)N(c1cccc(CN3CCC[C@H]3C(N)=O)c1)C2=O | 445,979,918 | [C][O][C][=Branch1][C][=O][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=C][C][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][N][=O][=C][Ring1][#C][C][Ring2][Ring1][#Branch1][=O] |
COc1ccccc1[C@@H](O)C(=O)Nc1ccc(N=c2cc[nH]cc2)cc1 | 1,628,294,725 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][N][=C][C][=C][NH1][C][=C][Ring1][=Branch1][C][=C][Ring1][=N] |
O[C@]12C[C@H]1CCN(C[C@@H]1Cc3ccccc31)C2 | 1,906,987,174 | [O][C@][C][C@H1][Ring1][Ring1][C][C][N][Branch1][=C][C][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][Branch2][C][Ring1][S] |
C/C(=C\c1ccccc1)CN(C)C(=O)c1cccn1C1CCN(C(=O)OC(C)(C)C)CC1 | 756,570,490 | [C][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N] |
CO[C@H](C)[C@H](N)CN[C@H]1CC[C@H](C(C)C)C1 | 1,994,921,919 | [C][O][C@H1][Branch1][C][C][C@H1][Branch1][C][N][C][N][C@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2] |
Cc1ncc(CC(=O)NC[C@@H](C)N(C)[C@H]2CCc3ccc(F)cc32)o1 | 1,422,529,578 | [C][C][=N][C][=C][Branch2][Ring1][S][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C@H1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][#Branch2][O][Ring2][Ring1][Branch2] |
O=C(NS(=O)(=O)c1cccc(Cl)c1)c1ccccc1C(=O)c1ccc(Cl)cc1 | 1,875,343,838 | [O][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
CC(C)(C)OC(=O)N1CC[C@](O[C@@H]2C=CCC2)(C(=O)O)C1(C)C | 1,905,295,993 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@][Branch1][=Branch2][O][C@@H1][C][=C][C][C][Ring1][Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=C][Branch1][C][C][C] |
Cc1cc(=NC[C@@H](C)NC(=O)c2cnc3cccnn23)c(C#N)c[nH]1 | 1,108,143,223 | [C][C][=C][C][=Branch2][Ring1][=Branch2][=N][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][Ring1][C][#N][=C][NH1][Ring2][Ring1][Branch2] |
C[C@H](NC(=O)[C@@H]1CC12CCNCC2)[C@H]1C[C@H]1C | 1,942,721,436 | [C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][C][C][N][C][C][Ring1][=Branch1][C@H1][C][C@H1][Ring1][Ring1][C] |
CCN(CC)S(=O)(=O)c1cc(C(=O)N2CC[C@H](OC)C[C@H]2C(=O)OC)ccc1C | 479,218,211 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][Ring1][O][C][C][C@H1][Ring1][Branch2][C][=Branch1][C][=O][O][C][=C][C][=C][Ring2][Ring1][Ring2][C] |
COc1cccc([C@@H](C#N)NC(=O)[C@H](C)S(C)(=O)=O)c1OC | 734,126,504 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][C][O][C] |
C[C@H](NC(=O)NCC(C)(C)[C@@H]1COCC12OCCO2)[C@H]1CN(Cc2ccccc2)CCO1 | 1,669,426,613 | [C][C@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C@@H1][C][O][C][C][Ring1][Branch1][O][C][C][O][Ring1][Branch1][C@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][=N] |
C[C@@H]1[C@H](C[C@H](N)[C@@]2(O)CC[C@]23CCCO3)[C@@H]1C | 1,998,580,926 | [C][C@@H1][C@H1][Branch2][Ring1][Branch1][C][C@H1][Branch1][C][N][C@@][Branch1][C][O][C][C][C@][Ring1][Branch1][C][C][C][O][Ring1][Branch1][C@@H1][Ring1][#C][C] |
COC(=O)[C@H]1CC=CC[C@H]1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(C)c([N+](=O)[O-])cn1 | 1,796,603,562 | [C][O][C][=Branch1][C][=O][C@H1][C][C][=C][C][C@H1][Ring1][=Branch1][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][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=N][Ring1][#Branch2] |
Cc1ccc(NC(=O)OC(C)(C)C)cc1C(=O)O[C@H]1C=CCCC1 | 2,249,229,460 | [C][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=C][C][=Branch1][C][=O][O][C@H1][C][=C][C][C][C][Ring1][=Branch1] |
c1cc(OCC2CCCCC2)ccc1NCc1cc2n(n1)CCCC2 | 1,461,315,690 | [C][=C][C][Branch1][O][O][C][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=C][N][C][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1] |
Cc1nc(C)c([C@H](C)N2CC(CN)C2)s1 | 712,590,826 | [C][C][=N][C][Branch1][C][C][=C][Branch1][#C][C@H1][Branch1][C][C][N][C][C][Branch1][Ring1][C][N][C][Ring1][=Branch1][S][Ring1][=C] |
Cc1ncc(CN(C)[C@@H]2CC[C@H]3CNC[C@H]32)o1 | 2,303,291,668 | [C][C][=N][C][=C][Branch2][Ring1][C][C][N][Branch1][C][C][C@@H1][C][C][C@H1][C][N][C][C@H1][Ring1][Branch1][Ring1][Branch2][O][Ring1][S] |
CC(C)=CC(=O)N(C)C1CCC(NC(=O)CCOCC(F)F)CC1 | 1,701,145,821 | [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][O][C][C][Branch1][C][F][F][C][C][Ring1][S] |
Cc1ccccc1[C@H](C)CC(=O)N(C)C1CN(C(=O)COC(C)C)C1 | 1,506,284,580 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][O][C][Branch1][C][C][C][C][Ring1][O] |
CNC1C[C@@H]2CC[C@H](C1)N2[C@H]1CN(Cc2ccccc2)C[C@H]1C(F)F | 2,072,953,382 | [C][N][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][N][C][Branch1][C][F][F] |
CC(C)n1ccnc1[C@@H](N)c1cnn(C)c1NC(=O)OC(C)(C)C | 2,015,663,501 | [C][C][Branch1][C][C][N][C][=C][N][=C][Ring1][Branch1][C@@H1][Branch1][C][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
O=C(O)c1c(F)cccc1N1CCO[C@@H]2C[C@H]21 | 2,004,451,299 | [O][=C][Branch1][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][C][O][C@@H1][C][C@H1][Ring1][Ring1][Ring1][#Branch1] |
C[C@H](N)CN(CCOc1ccccc1)C1CC1 | 692,155,247 | [C][C@H1][Branch1][C][N][C][N][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
C[C@@H]1C[C@]1(CN)C(=O)N[C@@H]1C[C@H]2[C@H]3CC[C@@H](C3)[C@@H]21 | 2,073,481,925 | [C][C@@H1][C][C@][Ring1][Ring1][Branch1][Ring1][C][N][C][=Branch1][C][=O][N][C@@H1][C][C@H1][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Ring1][#Branch1][Ring1][=Branch2] |
O=C1Nc2c(ccc3ccc(O)cc23)C1=O | 238,709,865 | [O][=C][N][C][=C][Branch1][S][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][O][Ring1][#Branch1][C][Ring1][=C][=O] |
CC(C)[C@@H]1NC(=O)[C@H](C)[C@@H]1c1ccccn1 | 1,985,431,137 | [C][C][Branch1][C][C][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] |
N[C@@H](COC[C@@H](O)C(F)F)CC1CCCC1 | 1,983,738,020 | [N][C@@H1][Branch1][=N][C][O][C][C@@H1][Branch1][C][O][C][Branch1][C][F][F][C][C][C][C][C][C][Ring1][Branch1] |
COc1cc(OC)cc([C@@H](O)CNC(=O)N[C@H](C)Cc2ccc(Br)cc2)c1 | 735,682,187 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][N][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][=Branch2] |
C[C@H](NC[C@H]1C[C@@H](F)CN1)C1(C)CCC1 | 1,961,657,753 | [C][C@H1][Branch1][=N][N][C][C@H1][C][C@@H1][Branch1][C][F][C][N][Ring1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][Branch1] |
CC(C)OC[C@@H](O)COC[C@@H](N)CC(C)(C)C | 2,007,295,949 | [C][C][Branch1][C][C][O][C][C@@H1][Branch1][C][O][C][O][C][C@@H1][Branch1][C][N][C][C][Branch1][C][C][Branch1][C][C][C] |
CC(C)c1c(C(=O)Nc2cccc(C3SCCS3)c2)cnn1-c1cccc(Cl)c1 | 58,687,251 | [C][C][Branch1][C][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][S][C][C][S][Ring1][Branch1][=C][Ring1][O][C][=N][N][Ring2][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] |
CC12CC(C1)N(c1ncc(Br)c(CNC3CCC3)n1)C2 | 2,238,651,789 | [C][C][C][C][Branch1][Ring2][C][Ring1][Ring2][N][Branch2][Ring1][=Branch1][C][=N][C][=C][Branch1][C][Br][C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Ring2][=N][Ring1][=N][C][Ring2][Ring1][Ring1] |
COC1CC(C(=O)N(C)CCN(C)Cc2cc3ccccc3o2)C1 | 1,392,283,526 | [C][O][C][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][Ring2][Ring1][=Branch1] |
CCC(CC)[C@H](C)C(=O)N1CC(N(C)C(=O)[C@H](C)n2cccc2)C1 | 1,400,735,250 | [C][C][C][Branch1][Ring1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring2][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=C][C][=C][Ring1][Branch1][C][Ring1][#C] |
CCCc1cccc([C@@H](CCN(C)C(=O)OC(C)(C)C)NCC)c1 | 407,856,115 | [C][C][C][C][=C][C][=C][C][Branch2][Ring1][O][C@@H1][Branch2][Ring1][Ring2][C][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][C][C][=C][Ring2][Ring1][Branch1] |
BrC=CCO[C@@H]1CC[C@@H]2CNC[C@H]21 | 1,925,450,367 | [Br][C][=C][C][O][C@@H1][C][C][C@@H1][C][N][C][C@H1][Ring1][Branch1][Ring1][Branch2] |
O=C(NOCCCNC(=O)c1ccc(O)nc1)OCC1c2ccccc2-c2ccccc21 | 1,962,320,448 | [O][=C][Branch2][Ring1][=Branch1][N][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][N][=C][Ring1][#Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N] |
C1C[C@@H]2OCCCN(C[C@H]3[C@@H]4COC[C@@H]43)[C@@H]2C1 | 2,015,110,561 | [C][C][C@@H1][O][C][C][C][N][Branch1][N][C][C@H1][C@@H1][C][O][C][C@@H1][Ring1][Branch1][Ring1][=Branch1][C@@H1][Ring1][=C][C][Ring1][P] |
COCCNC(=O)[C@@H]1CC[C@H](C)N(C(=O)[C@H](C)[C@H](C)C(C)(C)C)C1 | 1,542,348,338 | [C][O][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C@H1][Branch1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][P] |
COc1ncc(C2(O)CC(CF)C2)s1 | 1,957,320,612 | [C][O][C][=N][C][=C][Branch1][=C][C][Branch1][C][O][C][C][Branch1][Ring1][C][F][C][Ring1][#Branch1][S][Ring1][N] |
CC[C@H]1CN(C[C@@H]2CC=CCO2)CCCN1 | 1,938,554,189 | [C][C][C@H1][C][N][Branch1][#Branch2][C][C@@H1][C][C][=C][C][O][Ring1][=Branch1][C][C][C][N][Ring1][=C] |
CNC(=O)[C@H](C)NC[C@H]1CCN(C(=O)c2c[nH]c(C)cc2=O)C1 | 1,419,988,020 | [C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C@H1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][C][C][=C][C][Ring1][#Branch1][=O][C][Ring1][#C] |
COc1ncc(C)cc1[C@H](O)c1ncc(C)[nH]1 | 1,949,691,294 | [C][O][C][=N][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@H1][Branch1][C][O][C][=N][C][=C][Branch1][C][C][NH1][Ring1][=Branch1] |
Cc1cncc(COC(=O)[C@H](ON)C2CC2)c1 | 2,253,382,223 | [C][C][=C][N][=C][C][Branch1][P][C][O][C][=Branch1][C][=O][C@H1][Branch1][Ring1][O][N][C][C][C][Ring1][Ring1][=C][Ring1][S] |
CC(=O)Nc1c[nH]c(C)c1C(=O)N[C@H]1CCN(C(C)C)CC1(C)C | 940,852,472 | [C][C][=Branch1][C][=O][N][C][=C][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2][Branch1][C][C][C] |
C[C@@H]1CC(=O)C[C@@H](N2CC[C@@](C)(CCO)C2)C1 | 2,014,783,056 | [C][C@@H1][C][C][=Branch1][C][=O][C][C@@H1][Branch1][S][N][C][C][C@@][Branch1][C][C][Branch1][Ring2][C][C][O][C][Ring1][=Branch2][C][Ring1][S] |
CC(=O)N[C@H](C)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)Cc1ccc(C)c([N+](=O)[O-])c1)C2 | 1,781,787,322 | [C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@][C][C][C][O][C@@H1][Ring1][=Branch1][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][Ring2][Ring1][#Branch1] |
COC[C@]1(C)C[C@H]1CN(C)[C@@H](C)CC(N)=S | 2,243,791,020 | [C][O][C][C@][Branch1][C][C][C][C@H1][Ring1][Ring2][C][N][Branch1][C][C][C@@H1][Branch1][C][C][C][C][Branch1][C][N][=S] |
C[C@H](CN)SC[C@H](O)CN1CCCCCC1 | 309,407,980 | [C][C@H1][Branch1][Ring1][C][N][S][C][C@H1][Branch1][C][O][C][N][C][C][C][C][C][C][Ring1][#Branch1] |
Cc1nc2cc(O)nn2c(C)c1CC(=O)N(C)CCCOc1ccc(S(C)(=O)=O)cc1 | 591,446,598 | [C][C][=N][C][=C][C][Branch1][C][O][=N][N][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] |
C[C@H](CN(C)Cc1ccccc1)N[C@@](C)(C(=O)O)[C@@H]1CCCCO1 | 2,306,471,119 | [C][C@H1][Branch1][#C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][C][C][C][C][O][Ring1][=Branch1] |
C[C@@H]1CC[C@H]1N(C)C[C@H]1NC[C@@H]2CC[C@H]12 | 1,959,177,770 | [C][C@@H1][C][C][C@H1][Ring1][Ring2][N][Branch1][C][C][C][C@H1][N][C][C@@H1][C][C][C@H1][Ring1][#Branch1][Ring1][Ring2] |
Cc1ccc(C)c(C[C@]2(CO)CCCN2)c1 | 215,703,550 | [C][C][=C][C][=C][Branch1][C][C][C][Branch1][=N][C][C@][Branch1][Ring1][C][O][C][C][C][N][Ring1][#Branch1][=C][Ring1][#C] |
O=[S@](CC[C@@H]1CCCNC1)C[C@@H]1CCCO1 | 304,468,364 | [O][=S@][Branch1][O][C][C][C@@H1][C][C][C][N][C][Ring1][=Branch1][C][C@@H1][C][C][C][O][Ring1][Branch1] |
Cc1cc(N)cc(NC(=O)NCC2(O)CCC2)c1 | 632,971,367 | [C][C][=C][C][Branch1][C][N][=C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][Ring1][Branch1][=C][Ring1][P] |
Cc1ccc(C)c(C[C@H]2CN(C)C[C@@H]2O)c1 | 1,939,814,131 | [C][C][=C][C][=C][Branch1][C][C][C][Branch1][=N][C][C@H1][C][N][Branch1][C][C][C][C@@H1][Ring1][=Branch1][O][=C][Ring1][#C] |
Nc1cnn2c1N(C1C[C@H]3C[C@@H]3C1)CCC2 | 1,978,351,813 | [N][C][C][=N][N][C][=Ring1][Branch1][N][Branch1][O][C][C][C@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][C][C][C][Ring1][N] |
CC(C)(C)[S@@](=O)Cc1cccc(NCc2c[nH]nc2-c2ccc(C(F)(F)F)cc2)c1 | 487,570,976 | [C][C][Branch1][C][C][Branch1][C][C][S@@][=Branch1][C][=O][C][C][=C][C][=C][C][Branch2][Ring1][N][N][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][#Branch1] |
CS(=O)(=O)c1ccc(CNC(=O)C(=O)NC[C@H]2CCN(CCc3ccccc3)C2)s1 | 560,817,432 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][S][Ring2][Ring1][#Branch2] |
Cc1cncc([C@@H](C)NC[C@H](CO)C2CCC2)n1 | 2,315,983,122 | [C][C][=C][N][=C][C][Branch2][Ring1][C][C@@H1][Branch1][C][C][N][C][C@H1][Branch1][Ring1][C][O][C][C][C][C][Ring1][Ring2][=N][Ring1][P] |
CO[C@]1([C@H](O)Cc2nc(C)cs2)CCOC1 | 402,256,705 | [C][O][C@][Branch1][S][C@H1][Branch1][C][O][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][C][O][C][Ring1][=C] |
C[C@H](c1cnccn1)N1C[C@H]2CCC[C@@]2(c2nc(CC3CC3)no2)C1 | 329,115,438 | [C][C@H1][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][C@H1][C][C][C][C@@][Ring1][Branch1][Branch1][S][C][=N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][=N][O][Ring1][=Branch2][C][Ring1][P] |
CC[C@H](C)NCc1csc(CN(Cc2ccccc2)C(C)(C)C)n1 | 2,216,530,329 | [C][C][C@H1][Branch1][C][C][N][C][C][=C][S][C][Branch2][Ring1][=Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][C] |
C#CCN[C@H]1CCN(c2cccc(CNC(=O)[C@]3(C)CCOC3)n2)C1 | 1,127,852,506 | [C][#C][C][N][C@H1][C][C][N][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][C][N][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][O][C][Ring1][=Branch1][=N][Ring1][S][C][Ring2][Ring1][Branch1] |