smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
NN[C@H](CCn1cncn1)C[C@@]12CCC[C@H]1C2 | 2,016,430,862 | [N][N][C@H1][Branch1][#Branch2][C][C][N][C][=N][C][=N][Ring1][Branch1][C][C@@][C][C][C][C@H1][Ring1][Branch1][C][Ring1][=Branch1] |
CCO[C@@H](CNCC1(NC(=O)c2cnc(C)[nH]2)CCCCC1)C1CC1 | 1,448,227,386 | [C][C][O][C@@H1][Branch2][Ring1][=N][C][N][C][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][NH1][Ring1][=Branch1][C][C][C][C][C][Ring1][#C][C][C][C][Ring1][Ring1] |
CCCCC(=O)N1C[C@@H]2CCC[C@@H](NCc3nccc(C)n3)[C@H]2C1 | 1,379,625,525 | [C][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@@H1][Branch1][=C][N][C][C][=N][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C@H1][Ring1][#C][C][Ring2][Ring1][C] |
COC[C@@H]1CC[C@H](CN2C[C@@H](C)C[C@H](N)C2)C1 | 1,908,380,706 | [C][O][C][C@@H1][C][C][C@H1][Branch1][S][C][N][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][N][C][Ring1][Branch2][C][Ring1][=C] |
CC(C)(C)OCc1cc(CNC(=O)[C@@H]2CN(Cc3ccccc3)C[C@@]23CCOC3)no1 | 1,296,662,714 | [C][C][Branch1][C][C][Branch1][C][C][O][C][C][=C][C][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][C@@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@][Ring1][N][C][C][O][C][Ring1][Branch1][=N][O][Ring2][Ring1][=Branch2] |
CC(C)(C)OC[C@H](O)c1ncsn1 | 1,954,703,562 | [C][C][Branch1][C][C][Branch1][C][C][O][C][C@H1][Branch1][C][O][C][N][=C][S][N][=Ring1][Branch1] |
O[C@H](c1cscn1)[C@@H]1CCSC1 | 306,557,465 | [O][C@H1][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][C@@H1][C][C][S][C][Ring1][Branch1] |
Cc1cc([C@@H](O)[C@@H](N)c2cccnn2)sc1C | 1,995,664,973 | [C][C][C][=C][Branch1][P][C@@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][=C][C][=C][N][=N][Ring1][=Branch1][S][C][=Ring1][#C][C] |
CN(C[C@H]1CCCN(c2nnc(C3CC3)n2CCCc2cnn(C)n2)C1)S(C)(=O)=O | 1,767,227,422 | [C][N][Branch2][Ring2][=Branch2][C][C@H1][C][C][C][N][Branch2][Ring1][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][C][C][C][C][=N][N][Branch1][C][C][N][=Ring1][=Branch1][C][Ring2][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] |
CCN=c1[nH]c(-c2cnn(C(F)F)c2)nc(CC)c1Br | 2,177,365,597 | [C][C][N][=C][NH1][C][Branch1][#C][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][F][F][C][=Ring1][Branch2][=N][C][Branch1][Ring1][C][C][=C][Ring1][S][Br] |
CC(C)OCC(=O)NC[C@@H]1CNCC(C)(C)C1 | 1,875,488,194 | [C][C][Branch1][C][C][O][C][C][=Branch1][C][=O][N][C][C@@H1][C][N][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2] |
C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]1(O)C(=O)C1(C(F)F)CC1 | 1,901,406,583 | [C][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C@@][Ring1][=N][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][F][F][C][C][Ring1][=Branch1] |
N[C@]12CO[C@](CN3[C@H]4CC[C@@H]3C[C@@H](F)C4)(C1)C2 | 2,298,328,864 | [N][C@][C][O][C@][Branch1][P][C][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@@H1][Branch1][C][F][C][Ring1][Branch2][Branch1][Ring2][C][Ring1][#C][C][Ring1][S] |
COC(=O)Nc1ccc(NC(=O)N[C@@H](c2ccc(C)cc2)c2ccc(OC)cc2)cc1F | 783,149,004 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][N][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][#Branch2][F] |
CN1C[C@@](CN)(N2CC=CCCC2)CC1(C)C | 2,001,337,185 | [C][N][C][C@@][Branch1][Ring1][C][N][Branch1][#Branch2][N][C][C][=C][C][C][C][Ring1][#Branch1][C][C][Ring1][=C][Branch1][C][C][C] |
N[C@H](CCN1CCCCC1)c1cccnn1 | 1,939,980,760 | [N][C@H1][Branch1][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][N][=N][Ring1][=Branch1] |
N[C@@]12C[C@@H]1CN(c1ccnc3ccsc13)C2 | 1,938,441,734 | [N][C@@][C][C@@H1][Ring1][Ring1][C][N][Branch1][=C][C][=C][C][=N][C][C][=C][S][C][Ring1][=Branch2][=Ring1][Branch1][C][Ring1][#C] |
Cc1oc2ccccc2c1C(=O)NCCNC(=O)C[C@H]1CCCCO1 | 1,522,579,876 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C@H1][C][C][C][C][O][Ring1][=Branch1] |
CC(=O)N1CCC(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCSC[C@H]2C)CC1 | 1,749,807,880 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][P][C][N][C][Branch1][=C][C@H1][Branch1][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][=N][N][=C][Ring1][N][N][C][C][S][C][C@H1][Ring1][=Branch1][C][C][C][Ring2][Ring1][#Branch2] |
C#CCN1C[C@@H](C)[C@H](CNC(=O)Cc2c(CC)noc2CC)C1 | 1,102,053,029 | [C][#C][C][N][C][C@@H1][Branch1][C][C][C@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][C][Branch1][Ring1][C][C][=N][O][C][=Ring1][#Branch1][C][C][C][Ring2][Ring1][Ring2] |
CCN[C@@H]1CCCN(C(=O)c2ccccn2)CC1 | 2,042,373,906 | [C][C][N][C@@H1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][#C] |
Cc1cn(C2CCCCC2)nc1NC(=O)C(=O)NCCN1CCN(c2ncccn2)CC1 | 544,167,806 | [C][C][=C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] |
O=C(O)[C@H]1[C@H]2C[C@H]1N(C(=O)NC[C@@H]1CCCS1(=O)=O)C2 | 400,256,304 | [O][=C][Branch1][C][O][C@H1][C@H1][C][C@H1][Ring1][Ring2][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][C][Ring1][S] |
COCc1ccc(C(=O)N2CCCC[C@@H]2[C@@H](C)NCCCF)o1 | 1,490,299,524 | [C][O][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C@@H1][Branch1][C][C][N][C][C][C][F][O][Ring2][Ring1][Ring2] |
CCCn1cc([C@H]2CC(=O)NC23CCC3)cn1 | 1,944,225,572 | [C][C][C][N][C][=C][Branch1][S][C@H1][C][C][=Branch1][C][=O][N][C][Ring1][=Branch1][C][C][C][Ring1][Ring2][C][=N][Ring1][=C] |
C[C@@H]1CN(C(=O)Cc2ccc(C(N)=O)cc2)C[C@H]1CCNCC#N | 1,105,084,062 | [C][C@@H1][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][C@H1][Ring1][P][C][C][N][C][C][#N] |
COc1ccc(CCN(C)[C@@H]2C[C@@H]3CN[C@H]2C3)c(Br)c1 | 2,364,698,049 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][N][Branch1][C][C][C@@H1][C][C@@H1][C][N][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][Branch1][C][Br][=C][Ring2][Ring1][C] |
CC1(C2(NC(=O)[C@@]34CCNC[C@@H]3C4)CC2)CC1 | 1,910,238,526 | [C][C][Branch2][Ring1][Branch2][C][Branch1][P][N][C][=Branch1][C][=O][C@@][C][C][N][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch1][C][C][Ring1][=N][C][C][Ring1][S] |
C[C@H](CNC(=O)C(=O)Nc1cccnc1Oc1ccccc1)c1c(Cl)cccc1Cl | 587,988,215 | [C][C@H1][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] |
CN1CCC(COC(=O)CCc2nc(-c3ccccc3)no2)CC1 | 1,849,432,457 | [C][N][C][C][C][Branch2][Ring1][#Branch2][C][O][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C][Ring2][Ring1][#Branch1] |
COC(C)(C)C1(CC(=O)c2cc(C)sc2Br)CC1 | 2,320,614,550 | [C][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][P][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][Br][C][C][Ring1][=N] |
CN(Cc1nc(C(C)(C)C)co1)C1CC(O)C1 | 893,580,880 | [C][N][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][O][Ring1][=Branch2][C][C][C][Branch1][C][O][C][Ring1][Branch1] |
Cc1nn(C)c2ncc(S(=O)(=O)NCCc3ccc(OCC(=O)NC4CC4)cc3)cc12 | 509,765,733 | [C][C][=N][N][Branch1][C][C][C][=N][C][=C][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=N][O][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][=C][Ring2][Ring1][#Branch2] |
N[C@]1(c2cncc(C(F)F)c2)COC2CC1C2 | 2,307,817,023 | [N][C@][Branch1][S][C][=C][N][=C][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][Ring1][=Branch2][C][O][C][C][C][Ring1][#C][C][Ring1][Ring2] |
Cc1cc(CC(=O)N2CCO[C@@]3(COCCN(C(=O)c4cccc(F)c4)C3)C2)nn1C | 1,830,953,323 | [C][C][=C][C][Branch2][Ring2][O][C][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring1][#Branch2][C][O][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][S][C][Ring2][Ring1][Branch1][=N][N][Ring2][Ring1][=N][C] |
C[C@]12C[C@](NCC[C@H]3CCCNCC3)(CO1)C2 | 2,023,833,568 | [C][C@][C][C@][Branch1][=N][N][C][C][C@H1][C][C][C][N][C][C][Ring1][#Branch1][Branch1][Branch1][C][O][Ring1][#C][C][Ring1][S] |
CO[C@@H]1CS(=O)(=O)C[C@H]1S(=O)(=O)c1cc(N)cc(F)c1 | 696,847,516 | [C][O][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][Branch1][C][F][=C][Ring1][Branch2] |
Cc1[nH]ccc(=N[C@@H]2CC[C@H]3CN(C)C[C@H]32)c1C | 2,081,908,965 | [C][C][NH1][C][=C][C][=Branch1][P][=N][C@@H1][C][C][C@H1][C][N][Branch1][C][C][C][C@H1][Ring1][=Branch1][Ring1][=Branch2][C][=Ring1][S][C] |
C=C1C[C@@H](C(=O)N2CC[C@@]3(CN(C(=O)c4cc5ccccn5n4)CCO3)C2)N(C(=O)OC(C)(C)C)C1 | 1,784,089,343 | [C][=C][C][C@@H1][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][C][C@@][Branch2][Ring1][N][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][C][O][Ring1][P][C][Ring2][Ring1][Branch1][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][... |
CN[C@@H](c1ncsn1)[C@@]1(O)C[C@H]2CC[C@H]1C2 | 1,978,172,979 | [C][N][C@@H1][Branch1][Branch2][C][N][=C][S][N][=Ring1][Branch1][C@@][Branch1][C][O][C][C@H1][C][C][C@H1][Ring1][#Branch1][C][Ring1][Branch1] |
CNC(=O)[C@@H]1[C@@H](C)CCN1C[C@H]1C[C@@H](F)C1 | 1,905,054,615 | [C][N][C][=Branch1][C][=O][C@@H1][C@@H1][Branch1][C][C][C][C][N][Ring1][=Branch1][C][C@H1][C][C@@H1][Branch1][C][F][C][Ring1][Branch1] |
Cn1nc([C@@H]2CNc3ccccc3C2)nc1N | 236,119,980 | [C][N][N][=C][Branch1][#C][C@@H1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][N][=C][Ring1][#C][N] |
C[C@H](NC(=O)CCc1ccncc1)[C@@H](C)NCc1ccnc(Cl)c1 | 1,733,976,140 | [C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][N][C][C][=C][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1] |
COc1cc2c(cc1C(=O)NC1CCC1)OCO2 | 352,708,469 | [C][O][C][=C][C][=C][Branch1][S][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring2][O][C][O][Ring1][=C] |
CC(=O)N[C@@H](CC(=O)O)[C@H]1CCCC[C@H]1C | 394,898,425 | [C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C] |
CSC[C@@H](C)C(=O)N1[C@H]2CC[C@H]1CN(C(=O)C(C)(C)C1CC1)C2 | 1,385,807,955 | [C][S][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Ring1][Branch1][C][N][Branch1][P][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][Ring1][C][Ring1][#C] |
CC(C)c1cc(C(=O)C23CC(C)(CN2)C3)n(C)n1 | 2,027,862,050 | [C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][Branch1][C][C][Branch1][Branch1][C][N][Ring1][=Branch1][C][Ring1][#Branch1][N][Branch1][C][C][N][=Ring1][#C] |
NS(=O)(=O)c1ccc(OCC(=O)N2CCC(C(=O)Nc3cccc(F)c3)CC2)cc1 | 586,758,720 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][P][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][S][C][=C][Ring2][Ring1][#Branch2] |
C[C@H]([C@H]1CCOC1)N1C[C@H]2CC[C@@]1(C(=O)O)C2 | 2,021,482,626 | [C][C@H1][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][N][C][C@H1][C][C][C@@][Ring1][=Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][Branch2] |
N[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1(c3ccccc3)CC1)C2 | 1,796,396,844 | [N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring2][Ring1][Ring1] |
CCCn1cc(Br)cc1C(=O)N1C[C@@H](O)CC12CCC2 | 2,155,595,567 | [C][C][C][N][C][=C][Branch1][C][Br][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring2] |
Cc1nc(C(=O)N(C)[C@@H]2CC[C@H]3C[C@H]32)ccc1N | 2,048,569,830 | [C][C][=N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][C][C@H1][C][C@H1][Ring1][Ring1][Ring1][=Branch1][=C][C][=C][Ring1][S][N] |
C#CCN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCc2csc(C(C)(C)C)n2)CC1 | 1,507,723,427 | [C][#C][C][N][C][C][N][Branch2][Ring2][#Branch1][C][=N][N][=C][Branch1][O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][N][Ring1][O][C][C][C][=C][S][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][=Branch2][C][C][Ring2][Ring1][N] |
CC1(C)CCN1[C@@]1(CN)CCOCCC1(F)F | 1,947,867,956 | [C][C][Branch1][C][C][C][C][N][Ring1][Branch1][C@@][Branch1][Ring1][C][N][C][C][O][C][C][C][Ring1][=Branch2][Branch1][C][F][F] |
CC(=O)NC1(C(=O)NCc2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)CCCCC1 | 485,105,097 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring1][S][C][C][C][C][C][Ring2][Ring1][#Branch2] |
N[C@H](c1cncs1)[C@@](O)(C(F)F)C1CCC1 | 1,992,063,286 | [N][C@H1][Branch1][Branch2][C][=C][N][=C][S][Ring1][Branch1][C@@][Branch1][C][O][Branch1][=Branch1][C][Branch1][C][F][F][C][C][C][C][Ring1][Ring2] |
Cc1nc(-c2ccc(NC(=O)c3cc(NC(=O)CC(C)C)ccc3Cl)cc2)oc1C | 607,476,832 | [C][C][N][=C][Branch2][Ring2][Branch2][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][Branch1][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][=C][C][=C][Ring1][=N][Cl][C][=C][Ring2][Ring1][#Branch1][O][C][=Ring2][Ring1][N][C] |
Cc1ccc(NC(=O)[C@H](N[C@@H](C)c2ccc(N3CCCOC3=O)cc2)c2ccccc2)cc1 | 814,249,249 | [C][C][=C][C][=C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][=Branch2][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][O][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][S] |
C=C(c1cc(C)cc(C)c1OC[C@@H](O)CNC(C)(C)C)n1ccnc1 | 33,886,639 | [C][=C][Branch2][Ring1][#C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][O][C][C@@H1][Branch1][C][O][C][N][C][Branch1][C][C][Branch1][C][C][C][N][C][=C][N][=C][Ring1][Branch1] |
C[C@@H](CC(=O)O)C(=O)c1ccc2c(c1)CCO2 | 43,369,403 | [C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1] |
COc1ccc(NC(=O)Cn2c(=O)oc3cc(S(N)(=O)=O)ccc32)c(C(F)(F)F)c1 | 509,279,274 | [C][O][C][=C][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][Ring1][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][N] |
CN(C(=O)[C@@H]1C[C@H](F)CN1)[C@@H]1CC[C@H]2C[C@@H]1C2 | 1,909,156,324 | [C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C][C@H1][Branch1][C][F][C][N][Ring1][=Branch1][C@@H1][C][C][C@H1][C][C@@H1][Ring1][=Branch1][C][Ring1][Ring2] |
CC1(C)[C@H](C(=O)N[C@@H]2CC23CC(O)C3)C1(F)F | 1,948,131,637 | [C][C][Branch1][C][C][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@@H1][C][C][Ring1][Ring1][C][C][Branch1][C][O][C][Ring1][Branch1][C][Ring1][=C][Branch1][C][F][F] |
CCCN(C(=O)Cc1cc(C)on1)[C@@H]1CCN(CC[C@@H](C)F)C1 | 1,443,179,832 | [C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C@@H1][C][C][N][Branch1][Branch2][C][C][C@@H1][Branch1][C][C][F][C][Ring1][#Branch2] |
CO[C@H](C)[C@H](C)NC(=O)C(=O)Nc1ccc(CCC(F)(F)F)cc1 | 191,336,931 | [C][O][C@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][N] |
CCc1nsc([C@@H](O)C[C@H]2C[C@H](NC(=O)OC(C)(C)C)C2)n1 | 1,961,039,261 | [C][C][C][=N][S][C][Branch2][Ring1][N][C@@H1][Branch1][C][O][C][C@H1][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][=N][Ring2][Ring1][Ring2] |
Cc1nc2c(cc1NC(=O)c1ccnc(OC(F)F)c1)c(C)nn2C | 2,063,135,050 | [C][C][=N][C][=C][Branch2][Ring1][#Branch2][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2][C][Branch1][C][C][=N][N][Ring2][Ring1][Branch1][C] |
CC(=O)N1CCC[C@H](C/N=C(/O)N2CC[C@H](n3cccn3)C2)C1 | 329,646,232 | [C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][#Branch1][C][/N][=C][Branch1][C][/O][N][C][C][C@H1][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][#Branch2][C][Ring2][Ring1][Ring2] |
Cc1cnc([C@H](C)N(C)CCN(C(=O)c2n[nH]c(C)c2C)C(C)C)o1 | 1,423,556,100 | [C][C][=C][N][=C][Branch2][Ring2][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][C][O][Ring2][Ring1][Branch2] |
CC(C)N(C[C@@H](C)O)C(=O)NCCc1ccccc1OC(F)(F)F | 152,236,970 | [C][C][Branch1][C][C][N][Branch1][#Branch1][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F] |
CCn1ncc(OC)c1C(=O)C1(COC)CC1 | 1,996,242,240 | [C][C][N][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][Ring2][C][O][C][C][C][Ring1][=Branch1] |
N#CCC(=O)N1CC[C@]2(C1)CN(C(=O)[C@H]1Cc3ccccc3O1)CCN2C(=O)OCc1ccccc1 | 1,829,105,034 | [N][#C][C][C][=Branch1][C][=O][N][C][C][C@][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][N][Ring2][Ring1][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CN1CCN(CCC(=O)N2CC[C@@H](CNC(=O)c3ccncc3)[C@H]2c2cccnc2)CC1 | 1,805,474,986 | [C][N][C][C][N][Branch2][Ring2][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C@H1][Ring1][#C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring2][Ring1][#C] |
COc1cc(NC[C@@H]2CCC[C@@H]2O)ccn1 | 127,077,147 | [C][O][C][=C][C][Branch1][O][N][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][O][=C][C][=N][Ring1][=C] |
CON(C)c1nnc(Cc2ccncc2)n1CC1(OC)CCCCC1 | 1,730,968,796 | [C][O][N][Branch1][C][C][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][N][C][C][Branch1][Ring1][O][C][C][C][C][C][C][Ring1][Branch2] |
C#CCC1(C(=O)N2CC[C@@H](NC(=O)c3cnnn3C)[C@H](C)C2)CCC1 | 1,073,922,016 | [C][#C][C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=N][N][Ring1][Branch1][C][C@H1][Branch1][C][C][C][Ring1][S][C][C][C][Ring2][Ring1][=Branch1] |
O[C@H](C[C@@H]1CCC[C@H]1C(F)(F)F)c1sccc1Br | 2,031,703,565 | [O][C@H1][Branch1][P][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][S][C][=C][C][=Ring1][Branch1][Br] |
N[C@H](c1ncccc1F)c1cccn2ccnc12 | 2,071,125,754 | [N][C@H1][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][N][C][=C][N][=C][Ring1][=Branch2][Ring1][Branch1] |
COc1ccc(C(=O)CCC(=O)N[C@@H]2CCC(F)(F)C2)cc1OC | 675,673,085 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2][O][C] |
Cc1nc(C(=O)NCCCN(C)C(=O)c2ccc([C@H]3C[C@@H]3C)o2)co1 | 1,294,039,742 | [C][C][=N][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C@H1][C][C@@H1][Ring1][Ring1][C][O][Ring1][=Branch2][=C][O][Ring2][Ring1][Branch2] |
CNC[C@H](OCC(=O)O)c1sc(C)nc1C | 2,245,578,649 | [C][N][C][C@H1][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C] |
N=C(NN)NC1(C2CCCCC2)CCC1 | 1,930,693,293 | [N][=C][Branch1][Ring1][N][N][N][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][#Branch2] |
c1cc2c(cc1CN[C@@]13COC[C@@H]1C3)CCN2 | 718,052,188 | [C][=C][C][=C][Branch1][P][C][=C][Ring1][=Branch1][C][N][C@@][C][O][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1][C][C][N][Ring1][#C] |
C1CC(N(C[C@@H]2CC3(CC3)CO2)C2COC2)C1 | 2,001,630,095 | [C][C][C][Branch2][Ring1][Branch2][N][Branch1][#C][C][C@@H1][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][O][Ring1][#Branch1][C][C][O][C][Ring1][Ring2][C][Ring1][P] |
C[C@H](C(=O)NC[C@H]1CCCN1C(=O)/C=C\C(C)(C)C)C(C)(F)F | 1,297,658,352 | [C][C@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][/C][=C][\C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][F][F] |
CN1CCN(C(=O)NNC(=O)[C@@](C)(O)c2ccc(F)c(Br)c2)CC1 | 1,448,415,007 | [C][N][C][C][N][Branch2][Ring1][S][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2][C][C][Ring2][Ring1][#Branch1] |
C[C@H](NC(=O)CN1CCC(c2nnc3n2CCC3)CC1)c1ccc(Br)cc1 | 616,013,235 | [C][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][C][C][C][Branch1][=N][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][C][Ring1][=C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] |
Cc1occc1C(=O)NCCCNC(=O)[C@@H]1CCCC(F)(F)C1 | 1,720,222,423 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][Branch2] |
CC(C)(C)NCc1ccc(CN(Cc2ccccc2)C2CC2)s1 | 384,318,707 | [C][C][Branch1][C][C][Branch1][C][C][N][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][P] |
N#Cc1cc(F)cc(NC(=O)C(=O)N2CCC[C@@H]2C2OCCO2)c1 | 1,337,137,709 | [N][#C][C][=C][C][Branch1][C][F][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][O][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][=Branch1] |
C[C@](CO)(N[C@H]1CCC[C@]1(C)O)c1ccccc1 | 385,025,008 | [C][C@][Branch1][Ring1][C][O][Branch1][=N][N][C@H1][C][C][C][C@][Ring1][Branch1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1ncc(COC[C@@H]2[C@@H]3CCNC[C@H]32)n1C | 2,004,693,355 | [C][C][=N][C][=C][Branch1][#C][C][O][C][C@@H1][C@@H1][C][C][N][C][C@H1][Ring1][=Branch1][Ring1][#Branch1][N][Ring1][#C][C] |
C#CCO[C@H](C)C(=O)NC1CCN(CCNC(=O)C=C(C)C)CC1 | 1,055,509,854 | [C][#C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][C][C][Ring1][#C] |
Fc1cc(NC[C@@H]2CNC3(CC3)CO2)ccn1 | 2,013,185,362 | [F][C][=C][C][Branch1][P][N][C][C@@H1][C][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][O][Ring1][Branch2][=C][C][=N][Ring1][S] |
CCCc1nsc(OCCC[C@H](C)N)n1 | 1,933,348,362 | [C][C][C][C][=N][S][C][Branch1][#Branch2][O][C][C][C][C@H1][Branch1][C][C][N][=N][Ring1][N] |
CCc1ocnc1[C@@H](N)c1nccc(OC)n1 | 1,997,744,782 | [C][C][C][O][C][=N][C][=Ring1][Branch1][C@@H1][Branch1][C][N][C][=N][C][=C][C][Branch1][Ring1][O][C][=N][Ring1][Branch2] |
COCC1(C(=O)NC[C@@]2(O)CCN(C(=O)[C@@H](C)C#N)C2)CCCC1 | 1,040,140,021 | [C][O][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C@@][Branch1][C][O][C][C][N][Branch1][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][#N][C][Ring1][N][C][C][C][C][Ring2][Ring1][Branch1] |
NS(=O)(=O)c1ccc(N2CCN(C(=O)c3[nH]cnc3C(=O)c3ccccc3)CC2)cc1 | 483,629,514 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O] |
O=C(CCn1sc2ccccc2c1=O)NC1([C@@H]2CCCO2)CCC1 | 1,364,449,982 | [O][=C][Branch1][P][C][C][N][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][N][C][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][C][C][C][Ring1][=Branch2] |
Cc1ccc(C#N)c(N2CC[C@@H]3[C@H]2CCCN3C(=O)[C@H](C)C#N)n1 | 1,066,122,206 | [C][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch2][Ring1][Branch2][N][C][C][C@@H1][C@H1][Ring1][Branch1][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][#N][=N][Ring2][Ring1][#Branch1] |