smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CC[C@H]1COC[C@@H]1N1C[C@@H](C)[C@](C)(C(=O)O)C1 | 710,329,690 | [C][C][C@H1][C][O][C][C@@H1][Ring1][Branch1][N][C][C@@H1][Branch1][C][C][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch2] |
CC/C(C)=C/C(=O)N1CC[C@@](C)(CNC(=O)c2conc2CC)C1 | 1,585,984,660 | [C][C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][C][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][O][N][=C][Ring1][Branch1][C][C][C][Ring1][P] |
COC1(OC)CCN(c2nnc(C(C)C)o2)C1 | 2,014,315,814 | [C][O][C][Branch1][Ring1][O][C][C][C][N][Branch1][#C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][O][Ring1][Branch2][C][Ring1][#C] |
O=C(C[C@H]1CCCOCC1)C(O)(CF)CF | 2,245,993,756 | [O][=C][Branch1][O][C][C@H1][C][C][C][O][C][C][Ring1][#Branch1][C][Branch1][C][O][Branch1][Ring1][C][F][C][F] |
CC(C)(C)n1ncnc1Cn1c(Cc2ccncc2)nnc1N1CC[C@@H](S(C)(=O)=O)C1 | 1,508,622,362 | [C][C][Branch1][C][C][Branch1][C][C][N][N][=C][N][=C][Ring1][Branch1][C][N][C][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][N][N][C][C][C@@H1][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][=Branch2] |
CCOc1ccccc1CN1CCN(C(=O)C(=O)NCCOC[C@H]2CCCO2)[C@@H](C)C1 | 583,195,457 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][O][C][C@H1][C][C][C][O][Ring1][Branch1][C@@H1][Branch1][C][C][C][Ring2][Ring1][Branch1] |
O=C(NCC1(CNC(=O)c2scnc2C2CC2)CCOCC1)c1scnc1C1CC1 | 673,525,321 | [O][=C][Branch2][Ring1][P][N][C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][O][C][C][Ring2][Ring1][C][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] |
C=CCNC(=O)CN1C[C@@H]2CN(C(=O)[C@H](C)n3cccn3)C[C@]2(C)C1 | 1,101,132,141 | [C][=C][C][N][C][=Branch1][C][=O][C][N][C][C@@H1][C][N][Branch1][S][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=C][C][=N][Ring1][Branch1][C][C@][Ring1][=C][Branch1][C][C][C][Ring2][Ring1][C] |
CC1CC(NC(=O)N[C@@H]2CCC[C@@H](CO)C2)C1 | 334,817,942 | [C][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@H1][Branch1][Ring1][C][O][C][Ring1][Branch2][C][Ring1][S] |
C[C@H](N)[C@@H](C)NC(=O)c1cc(O)cc(Cl)c1 | 1,987,346,157 | [C][C@H1][Branch1][C][N][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] |
CC1(C)Cc2ccc(C(=O)NNc3nc4ccccc4[nH]3)c(O)c2O1 | 768,503,298 | [C][C][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][O][Ring2][Ring1][Branch2] |
C#CCCNCc1cn([C@H]2CCN(C(=O)[C@H](OC)C3CC3)C2)nn1 | 1,098,663,593 | [C][#C][C][C][N][C][C][=C][N][Branch2][Ring1][Branch2][C@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@H1][Branch1][Ring1][O][C][C][C][C][Ring1][Ring1][C][Ring1][=N][N][=N][Ring2][Ring1][C] |
CS(=O)(=O)CC(=O)N1CCC[C@@](CO)(NC/C=C\Cl)C1 | 1,502,558,165 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C][C@@][Branch1][Ring1][C][O][Branch1][=Branch1][N][C][/C][=C][\Cl][C][Ring1][=N] |
CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CC(C)(C)O)C2 | 1,801,962,478 | [C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#C] |
CCC[C@H](CNC(=O)OC(C)(C)C)[C@@H](O)[C@H](N)c1cccc(C)n1 | 2,006,046,530 | [C][C][C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1] |
Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(C#N)nc3)C[C@@H]2O)n(C)n1 | 1,051,639,634 | [C][C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][N][=C][Ring1][Branch2][C][C@@H1][Ring1][=C][O][N][Branch1][C][C][N][=Ring2][Ring1][Branch2] |
COc1cccc(COC[C@H](O)CN(C)CCc2ccc(F)cc2)c1 | 65,612,100 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][O][C][C@H1][Branch1][C][O][C][N][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][#Branch1] |
C[C@@H](N)C(C)(C)CN1CC(c2nncs2)C1 | 2,244,056,795 | [C][C@@H1][Branch1][C][N][C][Branch1][C][C][Branch1][C][C][C][N][C][C][Branch1][Branch2][C][=N][N][=C][S][Ring1][Branch1][C][Ring1][=Branch2] |
Cc1cc(Cl)c(C(=O)N[C@H]2CS(=O)(=O)C[C@@H]2O)cn1 | 2,121,330,033 | [C][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][O][C][=N][Ring2][Ring1][C] |
C[C@H](O)C[C@H](C)CNCc1occc1C(=O)O | 397,839,740 | [C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][C][C][N][C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][O] |
CCC(=CC(=O)N[C@H](C)C[C@H](C)NC(=O)C(C)(C)c1cnc[nH]1)CC | 1,288,522,941 | [C][C][C][=Branch2][Ring2][Ring1][=C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][N][=C][NH1][Ring1][Branch1][C][C] |
CCC[C@](CNC(=O)OC(C)(C)C)(SCC1CC(N)C1)C(=O)O | 1,904,820,150 | [C][C][C][C@][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][N][S][C][C][C][C][Branch1][C][N][C][Ring1][Branch1][C][=Branch1][C][=O][O] |
COc1ccc(F)cc1CNC(=O)[C@H](O)[C@@H](C)c1ccccc1F | 867,528,926 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
CN1CCCC[C@@H]1C(=O)N1CCCC[C@@H]1c1cc(NC(=O)c2cc(C(=O)O)ncn2)n[nH]1 | 1,816,153,559 | [C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][C][=N][Ring1][=Branch2][=N][NH1][Ring1][P] |
CCO[C@H](C)C(=O)N[C@H](C)CCNCc1ccc2ncccc2c1 | 1,716,122,728 | [C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][N][C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] |
C[C@H]1NCCC[C@@H]1CN(CC1CC1)C1COC1 | 2,018,219,328 | [C][C@H1][N][C][C][C][C@@H1][Ring1][=Branch1][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][O][C][Ring1][Ring2] |
CC(C)(O)[C@@H]1CN(C(=O)[C@H]2CCCS(=O)(=O)C2)CCO1 | 1,875,553,201 | [C][C][Branch1][C][C][Branch1][C][O][C@@H1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@H1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][Branch2][C][C][O][Ring1][S] |
CC[C@H](NC(N)=O)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1ccc(O)c(F)c1)CC2 | 1,817,022,146 | [C][C][C@H1][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring2][Ring1][C] |
Cc1cc(CN(CC(C)C)C(=O)Nc2ccccc2C(C)(C)C)nc(N2CCCCC2)n1 | 480,529,051 | [C][C][=C][C][Branch2][Ring1][S][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][#C] |
Cc1cnc(CN2CC[C@@H](N)C(F)(F)CC2)o1 | 1,925,119,745 | [C][C][=C][N][=C][Branch2][Ring1][Ring2][C][N][C][C][C@@H1][Branch1][C][N][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][#Branch2][O][Ring1][S] |
Cc1ccc(OCC(=O)NC2CN(C(=O)C(C)(C)C3CCC3)C2)cc1 | 1,389,468,089 | [C][C][=C][C][=C][Branch2][Ring2][C][O][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring2][C][Ring1][=N][C][=C][Ring2][Ring1][Branch2] |
CN(C[C@H]1CC12CCCCC2)[C@@H](CN)CO | 1,939,720,577 | [C][N][Branch1][=C][C][C@H1][C][C][Ring1][Ring1][C][C][C][C][C][Ring1][=Branch1][C@@H1][Branch1][Ring1][C][N][C][O] |
CC[C@@H]1COCC[C@@H]1NCCc1cnn(C)c1 | 2,063,158,529 | [C][C][C@@H1][C][O][C][C][C@@H1][Ring1][=Branch1][N][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] |
N[C@@H]1COC[C@H]1CO[C@@H]1CCCC(F)(F)C1 | 1,978,348,709 | [N][C@@H1][C][O][C][C@H1][Ring1][Branch1][C][O][C@@H1][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][Branch2] |
CN[C@@H](c1ccsn1)[C@@H]1CSCCO1 | 306,683,577 | [C][N][C@@H1][Branch1][Branch2][C][C][=C][S][N][=Ring1][Branch1][C@@H1][C][S][C][C][O][Ring1][=Branch1] |
CC(C)(C)[C@H](N)C[C@H](O)CC[C@@H]1CCOC1 | 1,991,081,761 | [C][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][N][C][C@H1][Branch1][C][O][C][C][C@@H1][C][C][O][C][Ring1][Branch1] |
C[C@]12CC[C@@H](N=c3[nH]c(Cl)cc(=N)[nH]3)[C@H]1C2 | 1,986,813,328 | [C][C@][C][C][C@@H1][Branch1][S][N][=C][NH1][C][Branch1][C][Cl][=C][C][=Branch1][C][=N][NH1][Ring1][Branch2][C@H1][Ring1][=C][C][Ring1][#C] |
C[C@H](NC(=O)c1cnn(C(C)(C)C)c1C(F)(F)F)c1ccc(Oc2cccnc2)cc1 | 576,304,894 | [C][C@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=N] |
C[C@@H](CNC(=O)c1ccon1)CNC(=O)[C@H]1CCCNC1=O | 1,746,575,882 | [C][C@@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][=C][O][N][=Ring1][Branch1][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][C][Ring1][=Branch1][=O] |
CCn1c(N2CC[C@H](OCCOC)C2)nnc1C(C)(C)C#N | 1,339,380,991 | [C][C][N][C][Branch1][#C][N][C][C][C@H1][Branch1][=Branch1][O][C][C][O][C][C][Ring1][#Branch2][=N][N][=C][Ring1][#C][C][Branch1][C][C][Branch1][C][C][C][#N] |
COCCN(C(=O)NC[C@@H]1C[C@@H]1Cc1ccccc1)C1CCOCC1 | 1,773,589,799 | [C][O][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][O][C][C][Ring1][=Branch1] |
CCC(C)(CC)C(=O)N1CC[C@]2(NC(=O)CCCOC)CCC[C@H]12 | 1,281,184,784 | [C][C][C][Branch1][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C@][Branch1][O][N][C][=Branch1][C][=O][C][C][C][O][C][C][C][C][C@H1][Ring1][S][Ring1][=N] |
C[C@H](CN(C)C(=O)[C@@H]1CC1(F)F)NC(=O)c1csc(Cl)c1 | 1,510,544,320 | [C][C@H1][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][Branch1][C][F][F][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][Cl][=C][Ring1][=Branch1] |
CO[C@H](CN)C(=O)O[C@H](CC1CC1)C1CC1 | 1,903,022,441 | [C][O][C@H1][Branch1][Ring1][C][N][C][=Branch1][C][=O][O][C@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] |
Cc1c(C(=O)O)c(C)n([C@@]23CC[C@H]2CNC3)c1C | 2,068,993,787 | [C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][C][N][Branch1][N][C@@][C][C][C@H1][Ring1][Ring2][C][N][C][Ring1][#Branch1][C][=Ring1][S][C] |
C[C@H]1CCCN(c2c(C[C@@H](C)N)cnn2C)C1 | 1,944,934,548 | [C][C@H1][C][C][C][N][Branch1][P][C][=C][Branch1][#Branch1][C][C@@H1][Branch1][C][C][N][C][=N][N][Ring1][=Branch2][C][C][Ring1][S] |
CCCCN([C@H]1CCOC1)[C@H]1CNCC1(C)C | 2,020,548,870 | [C][C][C][C][N][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][C@H1][C][N][C][C][Ring1][Branch1][Branch1][C][C][C] |
Cc1cncc(C2(O)CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)n1 | 2,011,504,438 | [C][C][=C][N][=C][C][Branch2][Ring2][Ring1][C][Branch1][C][O][C][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][Ring1][P][=N][Ring2][Ring1][#Branch1] |
Cc1cc(C)c(OCC(=O)OCC(=O)Nc2ncccc2C)c(C)c1 | 869,328,268 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] |
CCC(=CC(=O)NCC1(O)CN(CCCc2ccsc2)C1)CC | 1,484,268,660 | [C][C][C][=Branch2][Ring1][=N][=C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][N][Branch1][O][C][C][C][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=N][C][C] |
COC(=O)CCc1cc(C(=O)O)ccc1N | 396,085,219 | [C][O][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][N] |
COC(=O)c1ccc(N2C[C@H](C)C[C@@H](C(=O)O)C2)c(C#N)n1 | 595,968,016 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C@H1][Branch1][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch2][C][Branch1][Ring1][C][#N][=N][Ring2][Ring1][C] |
CC(C)[C@H](C(=O)N(C)c1nncs1)N(C)C | 680,939,643 | [C][C][Branch1][C][C][C@H1][Branch1][S][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][N][=C][S][Ring1][Branch1][N][Branch1][C][C][C] |
CC[S@@](=O)CCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc(F)cc(F)c3)C[C@@H]21 | 1,788,489,276 | [C][C][S@@][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][C@@H1][Ring1][S][Ring2][Ring1][Ring1] |
COc1ccc(Cn2cc(NC(=O)C(=O)N[C@@H]3CCC[C@H]4CN(C(C)=O)C[C@@H]43)cn2)cc1 | 576,618,010 | [C][O][C][=C][C][=C][Branch2][Ring2][O][C][N][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@H1][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C@@H1][Ring1][Branch2][Ring1][N][C][=N][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=C] |
COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@H](C)Cn2ccnc2)CC1 | 481,223,240 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][C][Ring1][P] |
CCc1cncc(C(=O)NCC2(NC(=O)c3sccc3F)CC2)c1 | 1,459,019,308 | [C][C][C][=C][N][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][F][C][C][Ring1][N][=C][Ring2][Ring1][=Branch1] |
CC(C)n1ncc2c1C[C@H](NC(=O)C(=O)N1CCC[C@@H](c3nc(N(C)C)no3)C1)CC2 | 506,408,371 | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][C][C@H1][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][#C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][O][Ring1][Branch2][C][Ring1][=C][C][C][Ring2][Ring1][=Branch2] |
CO[C@@H]1C[C@@H]1CN(C)CC1(CC(=N)NO)CC1 | 2,014,575,658 | [C][O][C@@H1][C][C@@H1][Ring1][Ring1][C][N][Branch1][C][C][C][C][Branch1][Branch2][C][C][=Branch1][C][=N][N][O][C][C][Ring1][Branch2] |
CC[C@@H](O)CCNC(=O)N[C@@H](Cn1ccnc1)c1ccc(C)cc1C | 442,233,860 | [C][C][C@@H1][Branch1][C][O][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C] |
Cc1nnc(N2CCC=C(Br)C2)n1C[C@H]1CCCS1 | 1,454,770,970 | [C][C][=N][N][=C][Branch1][N][N][C][C][C][=C][Branch1][C][Br][C][Ring1][#Branch1][N][Ring1][N][C][C@H1][C][C][C][S][Ring1][Branch1] |
NNc1ncnc2sc(-c3cc(F)ccc3Br)nc12 | 319,818,154 | [N][N][C][=N][C][=N][C][S][C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br][=N][C][Ring1][P][=Ring1][=N] |
O=C1CN(C(=O)C[C@H]2CCCCC23CC3)C1 | 2,242,723,466 | [O][=C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C@H1][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][Ring1][C][Ring1][#C] |
CC(C)n1ncc2cc(NC(=O)C(=O)NC[C@@H]3C[C@@H](O)CN3Cc3ccccc3)cnc21 | 574,790,766 | [C][C][Branch1][C][C][N][N][=C][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][C][C@@H1][Branch1][C][O][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][=N] |
CCNc1cncc(NCc2ccc(=N)[nH]c2)c1 | 2,053,460,899 | [C][C][N][C][=C][N][=C][C][Branch1][=C][N][C][C][C][=C][C][=Branch1][C][=N][NH1][C][=Ring1][#Branch1][=C][Ring1][#C] |
C[C@H]1C(=O)NCC12CCC(C)(N(C)C)CC2 | 715,215,926 | [C][C@H1][C][=Branch1][C][=O][N][C][C][Ring1][=Branch1][C][C][C][Branch1][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C][C][Ring1][#Branch2] |
CCC(CC)CC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC12CCCC2 | 2,006,547,877 | [C][C][C][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][C@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N][C][C][C][C][Ring1][Branch1] |
COc1ccc(OCCC(=O)N2C[C@H](NCC3CC3)C(C)(C)C2)cc1 | 1,382,374,468 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][O][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][C][Branch1][C][C][Branch1][C][C][C][Ring1][N][C][=C][Ring2][Ring1][#Branch1] |
O=C(Nc1c(F)cccc1Oc1ccccc1)N1CCC(c2nnc3ccccn23)CC1 | 504,179,807 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][=C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C] |
CC(C)=CC(=O)N(C)CC(=O)N1CCN(c2ccnc(C#N)n2)CC1 | 1,096,910,057 | [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=C][C][=N][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C][C][Ring1][=C] |
N[C@H]1C[C@H](CCC(=O)OC[C@@H]2[C@H]3C[C@@H]4[C@H]2[C@@H]4C3)C1 | 2,310,908,138 | [N][C@H1][C][C@H1][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][C][C@@H1][C@H1][C][C@@H1][C@H1][Ring1][Branch1][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][C][Ring1][P] |
CN1CCCC[C@@H]1C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(-c3ccco3)no1)C2 | 1,792,999,281 | [C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][O][Ring1][#Branch2][C][Ring2][Ring1][Ring2] |
CCCN[C@H](c1ccc(OCc2ccccc2)cc1)[C@@H]1CC1(F)F | 2,299,509,779 | [C][C][C][N][C@H1][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C@@H1][C][C][Ring1][Ring1][Branch1][C][F][F] |
CC(=O)N1CCN(c2nnc(Cc3ccncc3)n2CCN2CCOC[C@@H]2C)[C@@H](C)C1 | 1,508,255,634 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=C][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][N][C][C][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][C@@H1][Branch1][C][C][C][Ring2][Ring1][N] |
CN1CCN(CC(=O)N2[C@H]3CC[C@@H]2C[C@H](NC(=O)[C@]2(F)CCCCC2(F)F)C3)CC1 | 1,797,838,154 | [C][N][C][C][N][Branch2][Ring2][#Branch2][C][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@][Branch1][C][F][C][C][C][C][C][Ring1][#Branch1][Branch1][C][F][F][C][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][=N] |
O=C(NC/C=C/CNC(=O)[C@@H]1Cc2ccc(F)cc21)[C@H]1CC=CCC1 | 1,583,046,541 | [O][=C][Branch2][Ring1][#Branch2][N][C][/C][=C][/C][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][=Branch2][C@H1][C][C][=C][C][C][Ring1][=Branch1] |
CN[C@@H](CC1(C)CCOCC1)c1ccc(Cl)c(Br)c1 | 2,087,549,236 | [C][N][C@@H1][Branch1][=N][C][C][Branch1][C][C][C][C][O][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Br][=C][Ring1][Branch2] |
COc1cc(CN2C[C@H](NC(=O)[C@H](C)C(C)C)C(C)(C)C2)sn1 | 1,441,278,878 | [C][O][C][C][=C][Branch2][Ring1][#C][C][N][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#C][S][N][=Ring2][Ring1][Branch1] |
COc1ccc(OCc2nnc(N(C)Cc3ccoc3)n2CCN2CCSCC2)cc1 | 1,711,875,809 | [C][O][C][=C][C][=C][Branch2][Ring2][C][O][C][C][=N][N][=C][Branch1][=N][N][Branch1][C][C][C][C][C][=C][O][C][=Ring1][Branch1][N][Ring1][=N][C][C][N][C][C][S][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=N] |
CCCc1nc(C(=O)N2CCCN(C(=O)C3(CCC)CC3)CC2)co1 | 1,429,647,147 | [C][C][C][C][=N][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][Branch1][Ring2][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#C][=C][O][Ring2][Ring1][=Branch1] |
C[C@H](c1cccc(N)c1)N1CC[C@H]2[C@@H]1C[C@H]2O | 1,907,863,948 | [C][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][N][C][C][C@H1][C@@H1][Ring1][Branch1][C][C@H1][Ring1][Ring2][O] |
CCC1=NO[C@H](CN2CC[C@H](N(C)C)[C@H]2C)C1 | 2,000,905,329 | [C][C][C][=N][O][C@H1][Branch1][P][C][N][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring1][Branch2][C][C][Ring1][#C] |
CC(=O)N(CCCNC(=O)c1cc(C)n([C@H](C)C2CC2)n1)C(C)C | 1,759,119,759 | [C][C][=Branch1][C][=O][N][Branch2][Ring1][=C][C][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][#Branch2][C@H1][Branch1][C][C][C][C][C][Ring1][Ring1][N][=Ring1][O][C][Branch1][C][C][C] |
C[C@@H](CC(N)=O)C(=O)N[C@H]1C[C@H](CNC(=O)CCN(C)C)C1 | 1,404,852,303 | [C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][N][Branch1][C][C][C][C][Ring1][=N] |
CC(C)CCOCCN1C[C@H]2C[C@H](NC(=O)c3cccnc3)C[C@H]1C2 | 1,278,936,879 | [C][C][Branch1][C][C][C][C][O][C][C][N][C][C@H1][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C@H1][Ring1][S][C][Ring1][#C] |
CC(C)[C@@H]1CNCCN1C(=O)[C@H]1[C@@H](C)C1(F)F | 1,948,035,324 | [C][C][Branch1][C][C][C@@H1][C][N][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C@@H1][Branch1][C][C][C][Ring1][Ring2][Branch1][C][F][F] |
C[C@H](c1ccc(Oc2ccccc2)cc1)N1C[C@H]2CC[C@@H](O)C[C@H]2C1 | 1,655,053,803 | [C][C@H1][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][N][C][C@H1][C][C][C@@H1][Branch1][C][O][C][C@H1][Ring1][#Branch1][C][Ring1][#Branch2] |
c1cn(C2CC2)nc1CN[C@H]1CCCNC12CC2 | 2,070,660,394 | [C][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring1][Branch2][C][N][C@H1][C][C][C][N][C][Ring1][=Branch1][C][C][Ring1][Ring1] |
Cn1ncc(N)c1C(=O)O[C@H]1CCCC[C@@H]2C[C@H]12 | 2,319,288,793 | [C][N][N][=C][C][Branch1][C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C][C][C@@H1][C][C@H1][Ring1][Branch2][Ring1][Ring1] |
CC(C)(C)OC(=O)NC[C@H]1C[C@@H](N[C@]2(C(=O)O)CC[C@@]3(C)C[C@H]32)C1 | 2,306,143,069 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@H1][C][C@@H1][Branch2][Ring1][=Branch1][N][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@@][Branch1][C][C][C][C@H1][Ring1][Ring2][Ring1][#Branch2][C][Ring1][#C] |
CC[C@H](C)[C@H](CNC(=O)N1CCC(=O)C1)OC | 2,249,133,268 | [C][C][C@H1][Branch1][C][C][C@H1][Branch1][P][C][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][C][Ring1][=Branch1][O][C] |
CCOc1cc(C(=O)N[C@@H](C)[C@H](C)NCc2cccc(F)c2)on1 | 1,440,807,081 | [C][C][O][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][N][=Ring2][Ring1][Branch1] |
O=C([C@@H]1C[C@H]1C(F)(F)F)N1CC[C@@]2(O)C[C@H]2C1 | 618,760,958 | [O][=C][Branch1][=C][C@@H1][C][C@H1][Ring1][Ring1][C][Branch1][C][F][Branch1][C][F][F][N][C][C][C@@][Branch1][C][O][C][C@H1][Ring1][Ring2][C][Ring1][Branch2] |
CS[C@@H]1CCN(C[C@@H]2CCCN[C@H]2C)C1 | 384,244,776 | [C][S][C@@H1][C][C][N][Branch1][O][C][C@@H1][C][C][C][N][C@H1][Ring1][=Branch1][C][C][Ring1][=N] |
CO[C@@H]1CN(C[C@H](C)C(C)C)C[C@H]1F | 1,887,889,262 | [C][O][C@@H1][C][N][Branch1][O][C][C@H1][Branch1][C][C][C][Branch1][C][C][C][C][C@H1][Ring1][O][F] |
FC1(F)[C@H]2C[C@@H](CNCC3CNC3)CC[C@H]21 | 1,894,742,676 | [F][C][Branch1][C][F][C@H1][C][C@@H1][Branch1][#Branch2][C][N][C][C][C][N][C][Ring1][Ring2][C][C][C@H1][Ring1][=N][Ring1][#C] |
CNc1cc(N[C@@H]2CN(C)C[C@H]2C)ccn1 | 722,289,929 | [C][N][C][=C][C][Branch1][=N][N][C@@H1][C][N][Branch1][C][C][C][C@H1][Ring1][=Branch1][C][=C][C][=N][Ring1][=C] |
CC[C@H](C)c1ccc([C@H](NC(=O)Nc2ccccc2C[S@@](C)=O)c2cccs2)cc1 | 460,255,269 | [C][C][C@H1][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][S][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S@@][Branch1][C][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch2] |
CC(C)n1cc2c(n1)C[C@H](NC(=O)Nc1ccc(S(=O)(=O)C[C@@H]3CCCO3)cc1)CC2 | 483,333,585 | [C][C][Branch1][C][C][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][C@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring1][#C][C][C][Ring2][Ring1][#Branch2] |
CCC[C@@H](C)C(=O)NCCC1(CNC(=O)[C@@H]2CCC2(F)F)CC1 | 1,413,874,437 | [C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][Ring1][Ring2][Branch1][C][F][F][C][C][Ring1][=N] |