smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CC[C@H]1[C@@H](CO)CCN1c1cc[nH]c(=N)c1 | 395,133,310 | [C][C][C@H1][C@@H1][Branch1][Ring1][C][O][C][C][N][Ring1][#Branch1][C][C][=C][NH1][C][=Branch1][C][=N][C][=Ring1][#Branch1] |
C[C@@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cn(-c4ccccc4)nc3C(F)(F)F)CCO2)C1 | 1,833,560,320 | [C][C@@H1][Branch1][C][S][C][=Branch1][C][=O][N][C][C][O][C][C@@][Branch2][Ring2][=Branch2][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][Branch1][C][F][Branch1][C][F][F][C][C][O][Ring2][Ring1][#Branch1][C][Ring2][Ring1][=N] |
CN(CCN[C@H]1CCc2ccc(F)cc21)C(=O)[C@H]1CCC1(F)F | 1,418,821,895 | [C][N][Branch2][Ring1][Ring2][C][C][N][C@H1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][=Branch1][C][=O][C@H1][C][C][C][Ring1][Ring2][Branch1][C][F][F] |
CN[C@H](C[C@H]1C[C@H]1OC)C1(C)CSC1 | 1,887,359,506 | [C][N][C@H1][Branch1][=Branch2][C][C@H1][C][C@H1][Ring1][Ring1][O][C][C][Branch1][C][C][C][S][C][Ring1][Branch1] |
CN[C@H](c1nccn2cncc12)[C@H](O)[C@H]1C[C@H]1C | 2,256,828,398 | [C][N][C@H1][Branch1][=C][C][=N][C][=C][N][C][=N][C][=C][Ring1][=Branch2][Ring1][Branch1][C@H1][Branch1][C][O][C@H1][C][C@H1][Ring1][Ring1][C] |
COCC(C)(C)[C@@H]1N[C@@H](C[C@@H]2CCCO2)CO1 | 1,926,687,982 | [C][O][C][C][Branch1][C][C][Branch1][C][C][C@@H1][N][C@@H1][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][O][Ring1][O] |
COc1ccncc1CC(=O)N[C@H](C)CN(C)[C@@H](C)C(N)=O | 1,406,623,598 | [C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][Branch1][C][C][C@@H1][Branch1][C][C][C][Branch1][C][N][=O] |
C[C@]1(C(F)(F)F)C[C@H]1NCC(=O)N1CCC1 | 1,977,358,287 | [C][C@][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C@H1][Ring1][#Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2] |
CNC[C@H](C)c1nc(COC(C)C)no1 | 395,490,355 | [C][N][C][C@H1][Branch1][C][C][C][=N][C][Branch1][Branch2][C][O][C][Branch1][C][C][C][=N][O][Ring1][#Branch2] |
CN([C@@H]1CCCC[C@H]1F)C1(CC(=O)O)CNC1 | 2,006,788,947 | [C][N][Branch1][#Branch2][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][F][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][N][C][Ring1][Branch2] |
CCS(=O)(=O)NCCCn1c(CC(C)C)nnc1N1Cc2ccccc2C2(CCC2)C1 | 1,516,835,411 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][N][=C][Ring1][=Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=N] |
CCNC1CCC(OCc2cccc(Br)c2Cl)CC1 | 2,110,423,618 | [C][C][N][C][C][C][C][Branch1][#C][O][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][Cl][C][C][Ring1][S] |
CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1C(=O)N1CC(OC(F)F)C1 | 1,649,786,179 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Ring1][Branch2] |
C[C@@H](C(=O)NC[C@@](C)(NC(=O)CC1(C)CC1)C1CC1)C(F)(F)F | 1,457,099,840 | [C][C@@H1][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C@@][Branch1][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Ring1][Ring2][C][C][C][Ring1][Ring1][C][Branch1][C][F][Branch1][C][F][F] |
O=C(CCCF)NC[C@H]1Cc2ccccc2CN1Cc1cncs1 | 1,502,532,777 | [O][=C][Branch1][Branch1][C][C][C][F][N][C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][C][=C][N][=C][S][Ring1][Branch1] |
Cc1csc(C(=O)N[C@H]2CNCCC2(C)C)c1Br | 1,967,140,480 | [C][C][=C][S][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@H1][C][N][C][C][C][Ring1][=Branch1][Branch1][C][C][C][=C][Ring1][S][Br] |
COc1cccc([C@H]2COCC[C@H]2N)c1 | 215,381,080 | [C][O][C][=C][C][=C][C][Branch1][#Branch2][C@H1][C][O][C][C][C@H1][Ring1][=Branch1][N][=C][Ring1][=N] |
Cc1cc(C(=O)NC[C@H](NC(=O)[C@@H](C)c2ccco2)C(C)C)c(C)[nH]1 | 1,500,824,200 | [C][C][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][C][C][=C][Branch1][C][C][NH1][Ring2][Ring1][Branch2] |
C1CCCC(NCCN2[C@@H]3COC[C@H]2C3)CC1 | 2,021,410,449 | [C][C][C][C][C][Branch1][#C][N][C][C][N][C@@H1][C][O][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch1][C][C][Ring1][P] |
O=S(=O)(CBr)N[C@@H]1CC[C@H]2CCCC[C@H]2C1 | 723,604,573 | [O][=S][=Branch1][C][=O][Branch1][Ring1][C][Br][N][C@@H1][C][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2] |
CN[C@H](c1c(Br)cnn1C(C)C)[C@@]1(O)C[C@H](C)N(C(=O)OC(C)(C)C)C1 | 1,920,527,264 | [C][N][C@H1][Branch1][S][C][=C][Branch1][C][Br][C][=N][N][Ring1][=Branch1][C][Branch1][C][C][C][C@@][Branch1][C][O][C][C@H1][Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C] |
CC(C)N1CCCN(c2nnc(-c3ccccn3)n2CCCOCC2CCOCC2)CC1 | 1,750,901,779 | [C][C][Branch1][C][C][N][C][C][C][N][Branch2][Ring1][#C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Ring1][O][C][C][C][O][C][C][C][C][O][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][=N] |
O=C(NC1CCN(CCOc2ccc(F)cc2)CC1)[C@H]1CC[C@H](Nc2ncccn2)CC1 | 1,618,342,726 | [O][=C][Branch2][Ring1][#Branch2][N][C][C][C][N][Branch1][#C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S][C@H1][C][C][C@H1][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N] |
C[C@@H](COCC1(O)CC(C(N)=S)C1)C1CC1 | 1,937,111,761 | [C][C@@H1][Branch2][Ring1][Ring2][C][O][C][C][Branch1][C][O][C][C][Branch1][=Branch1][C][Branch1][C][N][=S][C][Ring1][Branch2][C][C][C][Ring1][Ring1] |
CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@H]1COCC[C@@H]1Nc1ccc(CC(F)(F)F)cc1 | 762,772,733 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C@@H1][C][O][C][C][C@@H1][Ring1][=Branch1][N][C][=C][C][=C][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] |
OC[C@@H]1CCC[C@@H]1CN[C@H]1CNC12CCCC2 | 2,017,303,162 | [O][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][N][C@H1][C][N][C][Ring1][Ring2][C][C][C][C][Ring1][Branch1] |
CCOc1ccc2c(c1)[C@@H](NC(=O)N1CCC13CCOCC3)CCO2 | 683,421,289 | [C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][C][O][C][C][Ring1][=Branch1][C][C][O][Ring2][Ring1][Ring1] |
COc1ncc(COC(=O)c2cc(OC)c(OC)cc2NC(=O)c2ccccc2)c(C)n1 | 798,584,037 | [C][O][C][=N][C][=C][Branch2][Ring2][Ring2][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=N][Ring2][Ring1][=C] |
COc1ccc(S(=O)(=O)N[C@H](C(=O)Nc2cc(C3CCOCC3)[nH]n2)C(C)C)cc1 | 464,291,807 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][NH1][N][=Ring1][O][C][Branch1][C][C][C][C][=C][Ring2][Ring1][N] |
CCN[C@H](c1ccc(F)c(Br)c1)c1cccc(F)c1C | 398,681,592 | [C][C][N][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C] |
CN(C)C(=O)CNCCN(CCO)C(=O)[C@@H]1[C@H]2CCCC[C@H]21 | 1,700,025,161 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C@@H1][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][#Branch1] |
C[C@@H](CCNC(=O)[C@H]1CCCCO1)Nc1ncc(C#N)cc1F | 1,098,984,336 | [C][C@@H1][Branch1][S][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][O][Ring1][=Branch1][N][C][=N][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][F] |
CCCCOc1ccc(/C=C2/C(=O)N(Cc3cccc(Cl)c3)N=C2CCC)cc1OCC | 1,865,665,428 | [C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][=N][/C][=C][/C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][=C][Ring1][=C][C][C][C][C][=C][Ring2][Ring1][Branch2][O][C][C] |
Cn1cc(-c2nnc([C@@H]3CCSc4ccccc43)o2)c2ccccc21 | 1,118,416,890 | [C][N][C][=C][Branch2][Ring1][Branch2][C][=N][N][=C][Branch1][#C][C@@H1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][O][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2] |
CO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3ccc(N4CCN(C)CC4)cc3)[C@H]2C1 | 1,783,487,610 | [C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@H1][C][O][C@@H1][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][C@H1][Ring2][Ring1][=Branch1][C][Ring2][Ring1][#Branch2] |
CO[C@]1(C(F)(F)F)CCCN(C(=O)[C@@H](CC(N)=O)NC(=O)c2ccccc2Cl)C1 | 1,556,219,723 | [C][O][C@][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring2][Ring1][O] |
CCN1[C@@H](C)CN(CCC2CC(N)C2)C[C@H]1C | 2,013,871,320 | [C][C][N][C@@H1][Branch1][C][C][C][N][Branch1][N][C][C][C][C][C][Branch1][C][N][C][Ring1][Branch1][C][C@H1][Ring1][=C][C] |
COCC1CC2(C1)N[C@@H]1CCC[C@@H]1CO2 | 1,933,314,388 | [C][O][C][C][C][C][Branch1][Ring2][C][Ring1][Ring2][N][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][O][Ring1][#Branch2] |
CC(C)SCC(=O)N1CC[C@@]2(CN(CC(N)=O)CCO2)C1 | 1,448,372,241 | [C][C][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][C][C@@][Branch1][S][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][O][Ring1][#Branch2][C][Ring1][=C] |
O=C(NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cn4ncccc4n3)C[C@@H]21)[C@@H]1Cc2ccccc2O1 | 1,788,183,547 | [O][=C][Branch2][Ring2][Branch1][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][N][N][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][C@@H1][Ring1][P][Ring2][Ring1][Ring2][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] |
CC[C@@H](C(=O)NCC1(O)CC1)c1ccccc1 | 1,970,550,811 | [C][C][C@@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
N#CCOC(=O)CCNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 | 21,365,656 | [N][#C][C][O][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2] |
CCO[C@@]1(c2nnc(N3CCO[C@H](c4cccc(F)c4)C3)n2CC(=O)N(C)C)CCOC1 | 1,728,829,146 | [C][C][O][C@@][Branch2][Ring2][O][C][=N][N][=C][Branch2][Ring1][=Branch1][N][C][C][O][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=N][N][Ring2][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][O][C][Ring2][Ring1][=N] |
CC1(C[C@H](O)[C@H](N)[C@H]2CCOC2)CCC1 | 1,929,921,792 | [C][C][Branch1][P][C][C@H1][Branch1][C][O][C@H1][Branch1][C][N][C@H1][C][C][O][C][Ring1][Branch1][C][C][C][Ring1][=C] |
CCC[C@H](NC(=O)N1C[C@H](O)C[C@@H]1[C@H]1CCCOC1)C(C)(C)C | 459,014,884 | [C][C][C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][C@@H1][Ring1][=Branch1][C@H1][C][C][C][O][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] |
C[C@@H]1CC[C@@H](CN)N(C(=O)NC2CCC2)C1 | 1,937,606,342 | [C][C@@H1][C][C][C@@H1][Branch1][Ring1][C][N][N][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring2][C][Ring1][#C] |
CS[C@H](C(=O)NCc1cc(C)no1)C1CC1 | 1,899,676,516 | [C][S][C@H1][Branch1][P][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
CC(C)n1ccc(CN2CC(N(C)C(=O)CCCC(F)(F)F)C2)n1 | 1,421,082,628 | [C][C][Branch1][C][C][N][C][=C][C][Branch2][Ring1][=C][C][N][C][C][Branch2][Ring1][Ring2][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#C][=N][Ring2][Ring1][Branch1] |
Cn1[nH]nnc1=NC1C[C@@H]2CCCCC[C@H]2C1 | 1,947,858,646 | [C][N][NH1][N][=N][C][Ring1][Branch1][=N][C][C][C@@H1][C][C][C][C][C][C@H1][Ring1][#Branch1][C][Ring1][#Branch2] |
Cc1ccc(NC(=O)NC[C@@H]2CCCN(C(=O)[C@]3(C)Oc4ccccc4NC3=O)C2)cc1 | 1,627,530,713 | [C][C][=C][C][=C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C@][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][O][=O][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#C] |
COC(=O)c1ccsc1N1CC[C@H](OC(=O)c2cc(S(N)(=O)=O)ccc2F)C1=O | 744,557,674 | [C][O][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][C][C@H1][Branch2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][F][C][Ring2][Ring1][Ring1][=O] |
CCNCc1cnc(C)nc1N1CC[C@@H]1C1CC1 | 2,028,269,123 | [C][C][N][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N][C][C][C@@H1][Ring1][Ring2][C][C][C][Ring1][Ring1] |
Cc1coc([C@@H](O)c2ccc(N)cn2)c1 | 716,211,024 | [C][C][=C][O][C][Branch1][S][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][N][C][=N][Ring1][#Branch1][=C][Ring1][=C] |
C/C=C(\C)C(=O)N[C@@H](CO)CNC(=O)c1ccc2nn[nH]c2n1 | 1,701,696,181 | [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=N][NH1][C][Ring1][Branch1][=N][Ring1][=Branch2] |
Cc1ccc(CN[C@@H]2C[C@H]3COC[C@@H]32)cc1CO | 2,086,948,923 | [C][C][=C][C][=C][Branch1][=C][C][N][C@@H1][C][C@H1][C][O][C][C@@H1][Ring1][Branch1][Ring1][#Branch1][C][=C][Ring1][#C][C][O] |
C#CCO[C@@H](C)C(=O)N[C@@H]1CCCN(C(=O)c2ccncn2)CC1 | 1,066,172,554 | [C][#C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=N][Ring1][=Branch1][C][C][Ring1][#C] |
Cc1coc(C(=O)N2CCC(CNC(=O)C3(C)C[C@@H]4C[C@H]4C3)CC2)c1 | 1,427,619,810 | [C][C][=C][O][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][Ring1][#Branch1][C][C][Ring1][P][=C][Ring2][Ring1][Branch2] |
CC#CCCCC(=O)N(CCO)CCNC(=O)[C@@H](CC)CCC | 1,058,442,961 | [C][C][#C][C][C][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][C][C][C][C] |
C[C@H](N)[C@@H]1CCCN1C(=O)C1C[C@@H]2C[C@H]2C1 | 1,990,078,679 | [C][C@H1][Branch1][C][N][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][Ring1][=Branch1] |
Cc1ccnn1CC(=O)NC[C@H](O)CNC(=O)C1CC(C)C1 | 1,376,554,114 | [C][C][=C][C][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][Ring1][Branch1] |
O=C(c1ccsn1)[C@]12C[C@H](CCN1)C2 | 1,889,431,287 | [O][=C][Branch1][Branch2][C][C][=C][S][N][=Ring1][Branch1][C@][C][C@H1][Branch1][=Branch1][C][C][N][Ring1][=Branch1][C][Ring1][#Branch1] |
NS(=O)(=O)c1ccc(C(=O)N[C@@H]2CN(Cc3ccccc3)CC[C@H]2CO)c(Cl)c1 | 540,587,341 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@H1][Ring1][=N][C][O][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch2] |
CO[C@@H]1C[C@@H]2C[C@H]1C[C@H]2NS(=O)(=O)N1CC[C@@H](CN)C1 | 2,354,666,877 | [C][O][C@@H1][C][C@@H1][C][C@H1][Ring1][Branch1][C][C@H1][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C@@H1][Branch1][Ring1][C][N][C][Ring1][#Branch1] |
CNC(=O)CCN(C)c1nnc(C2CCC2)n1Cc1cn2cc(Cl)cc(Cl)c2n1 | 1,769,307,723 | [C][N][C][=Branch1][C][=O][C][C][N][Branch1][C][C][C][=N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][Ring1][=Branch2][C][C][=C][N][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][Ring1][Branch2][=N][Ring1][O] |
Cn1nccc1[C@@H]1OCC[C@@H]1CNCc1cc(F)cc2cccnc12 | 1,614,737,407 | [C][N][N][=C][C][=C][Ring1][Branch1][C@@H1][O][C][C][C@@H1][Ring1][Branch1][C][N][C][C][=C][C][Branch1][C][F][=C][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1] |
CC(=O)NCCN(C)[C@@H]1CCCC[C@H]1C | 1,960,236,377 | [C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C] |
C[C@@H]1NC[C@@H]1N1CCCC[C@H]1[C@@H]1CCCOC1 | 2,011,465,033 | [C][C@@H1][N][C][C@@H1][Ring1][Ring2][N][C][C][C][C][C@H1][Ring1][=Branch1][C@@H1][C][C][C][O][C][Ring1][=Branch1] |
COCCC1(N)CCC1 | 83,571,298 | [C][O][C][C][C][Branch1][C][N][C][C][C][Ring1][Branch1] |
CNCCC[C@H](C)NC[C@H]1CC[C@H](C)CO1 | 1,981,988,817 | [C][N][C][C][C][C@H1][Branch1][C][C][N][C][C@H1][C][C][C@H1][Branch1][C][C][C][O][Ring1][#Branch1] |
O=C(Cn1cc([N+](=O)[O-])cn1)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cc3c[nH]c4ccccc34)C[C@@H]21 | 1,785,218,072 | [O][=C][Branch1][S][C][N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=N][Ring1][Branch2][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][Branch1] |
CCCCC[C@H](CC)C(=O)N1CC[C@@H](NC(=O)c2nn(C)cc2C)C1 | 1,493,276,721 | [C][C][C][C][C][C@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] |
CCC(C)(C)CN(C)C(=O)c1cc(Cl)cc(Br)c1 | 2,061,867,848 | [C][C][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Br][=C][Ring1][Branch2] |
CC(C)c1noc([C@H](C)OC(=O)CCN2C(=O)COc3cc(Br)ccc32)n1 | 915,519,662 | [C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][S][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring1][N][=N][Ring2][Ring1][Branch2] |
Cc1cncc(NS(=O)(=O)CC(F)F)c1 | 695,084,639 | [C][C][=C][N][=C][C][Branch1][#C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][F][F][=C][Ring1][=C] |
CN[C@H](C[C@H](C)C1CC1)[C@]1(O)CC[C@@H]1COC | 2,026,288,594 | [C][N][C@H1][Branch1][O][C][C@H1][Branch1][C][C][C][C][C][Ring1][Ring1][C@][Branch1][C][O][C][C][C@@H1][Ring1][Branch1][C][O][C] |
CC[C@@H](SC)C(=O)NCCC1=CCN(C(=O)[C@H](F)C(C)C)CC1 | 1,718,975,415 | [C][C][C@@H1][Branch1][Ring1][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][N][Branch1][=C][C][=Branch1][C][=O][C@H1][Branch1][C][F][C][Branch1][C][C][C][C][C][Ring1][=N] |
COC[C@H](C)CC[C@H](N)[C@H](O)c1cccnc1 | 2,014,189,164 | [C][O][C][C@H1][Branch1][C][C][C][C][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CCNC(C)(C)C(=O)N[C@H]1C[C@H]1C(C)C | 1,928,045,873 | [C][C][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C@H1][Ring1][Ring1][C][Branch1][C][C][C] |
CCN(CCOC)Cc1ccc(CNC)cn1 | 94,757,685 | [C][C][N][Branch1][Branch1][C][C][O][C][C][C][=C][C][=C][Branch1][Ring2][C][N][C][C][=N][Ring1][=Branch2] |
CC[C@H](C)NC(=O)CN1CCN(C(=O)C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)CC1 | 582,630,083 | [C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][N][C][C][Ring2][Ring1][#Branch1] |
CNC(=O)N[C@@H]1CCC[C@H](P(C)(C)=O)C1 | 1,958,763,456 | [C][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@H1][Branch1][=Branch2][P][Branch1][C][C][Branch1][C][C][=O][C][Ring1][#Branch2] |
CCC(CC)[C@H](C)C(=O)N[C@@H](C)CNC(=O)c1c(Cl)n[nH]c1C | 1,377,777,730 | [C][C][C][Branch1][Ring1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][Cl][=N][NH1][C][=Ring1][=Branch1][C] |
CNCC(F)(F)COc1ccccc1C(=O)O | 2,012,566,117 | [C][N][C][C][Branch1][C][F][Branch1][C][F][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O] |
CC[C@@]1(C)C[C@H](N2C[C@H](C)N[C@H](C)C2)CO1 | 1,988,336,901 | [C][C][C@@][Branch1][C][C][C][C@H1][Branch1][#C][N][C][C@H1][Branch1][C][C][N][C@H1][Branch1][C][C][C][Ring1][Branch2][C][O][Ring1][=C] |
CCCN[C@H](CCc1cc(Cl)cc(Br)c1)C(F)F | 2,057,397,754 | [C][C][C][N][C@H1][Branch1][P][C][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Br][=C][Ring1][Branch2][C][Branch1][C][F][F] |
COc1ccc(NC(=O)N2CCO[C@@H](c3ccc(F)c(F)c3)C2)nc1 | 752,839,927 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][=C][N][=C][Ring2][Ring1][#Branch1] |
NC1CCC(S(=O)(=O)N2C[C@@H]3C[C@H](C2)[C@H](O)[C@@H]3O)CC1 | 2,182,519,618 | [N][C][C][C][C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O][C][C][Ring2][Ring1][Ring1] |
O=C(C[C@H]1CC12CC2)c1cnn2c1CNCC2 | 1,941,177,096 | [O][=C][Branch1][O][C][C@H1][C][C][Ring1][Ring1][C][C][Ring1][Ring1][C][C][=N][N][C][=Ring1][Branch1][C][N][C][C][Ring1][=Branch1] |
C[C@@H](C1CC1)N(C)C[C@@H]1OC(=O)CC12CC2 | 1,968,497,760 | [C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][C@@H1][O][C][=Branch1][C][=O][C][C][Ring1][=Branch1][C][C][Ring1][Ring1] |
N[C@@H](COc1ccc2ccccc2c1Br)c1cccs1 | 2,145,520,505 | [N][C@@H1][Branch2][Ring1][C][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][Br][C][=C][C][=C][S][Ring1][Branch1] |
C=CC(C)(C)C(=O)N1CCNC(=O)CCN(C(=O)C#CC2CC2)CC1 | 1,001,745,592 | [C][=C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][N][Branch1][N][C][=Branch1][C][=O][C][#C][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][C] |
CNS(=O)(=O)c1ccc(CNc2nccc(C)c2C#N)s1 | 343,429,485 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][N][C][=N][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][#N][S][Ring1][S] |
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)Oc3ccc4ccccc4c3)C2)C1 | 1,831,396,215 | [C][#C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring2][#Branch1][C][O][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][N] |
CN(CCCNC(=O)C(F)F)C(=O)CC1CC(c2ccccc2)C1 | 1,758,323,228 | [C][N][Branch1][=C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][F][F][C][=Branch1][C][=O][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] |
CC=CC[C@@H](NC(=O)OC(C)(C)C)[C@@H](NC)C1=CCCCCCC1 | 2,008,142,793 | [C][C][=C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][Ring1][N][C][C][=C][C][C][C][C][C][C][Ring1][Branch2] |
C[C@]1(O)C[C@@H]2[C@H]1CCN2C(=O)CC1CCCC1 | 2,213,394,916 | [C][C@][Branch1][C][O][C][C@@H1][C@H1][Ring1][Branch1][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1] |
C[C@@H](C#N)C(=O)N1CC[C@@H]1CNC(=O)c1ccc(F)c(Cl)c1 | 951,868,998 | [C][C@@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][C@@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] |
CC(C)(C)OC(=O)CCCNC(=O)c1cnc(O)cc1C(F)(F)F | 900,911,939 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F] |
CN[C@H](C[C@@H]1CCO[C@H]1C)[C@@](C)(O)C(C)C | 1,983,832,977 | [C][N][C@H1][Branch1][#Branch2][C][C@@H1][C][C][O][C@H1][Ring1][Branch1][C][C@@][Branch1][C][C][Branch1][C][O][C][Branch1][C][C][C] |
C/C=C(\C)C(=O)N[C@H](C)[C@@H]1CCCN(Cc2nc(C(C)C)n[nH]2)C1 | 1,690,494,340 | [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@@H1][C][C][C][N][Branch1][S][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][NH1][Ring1][Branch2][C][Ring1][#C] |