smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C=C(C)CN1CC[C@H](N(C)C(=O)[C@H]2CCc3cnn(C)c3C2)C1 | 1,033,359,074 | [C][=C][Branch1][C][C][C][N][C][C][C@H1][Branch2][Ring1][=Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][#Branch2][C][Ring2][Ring1][Ring1] |
CCC(C)(C)C[C@@H](O)[C@@H]1CCCS1(=O)=O | 713,229,260 | [C][C][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C@@H1][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O] |
COCCN1CCC(NC(=O)c2cccc(NC(=O)CSc3nncn3C)c2)CC1 | 520,416,106 | [C][O][C][C][N][C][C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C][=C][Ring1][P][C][C][Ring2][Ring1][#Branch2] |
CCC1(CC)CCN(c2nnc(CN3CCCC3=O)n2C[C@@H](C)NC(=O)OC(C)(C)C)C1 | 1,764,382,363 | [C][C][C][Branch1][Ring1][C][C][C][C][N][Branch2][Ring2][=Branch1][C][=N][N][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][N][Ring1][N][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][=C] |
C/C(=C/C(=O)NCCCNC(=O)c1csc(CC(C)C)n1)C1CC1 | 1,522,845,752 | [C][/C][=Branch2][Ring1][=C][=C][/C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][Ring1][=Branch2][C][C][C][Ring1][Ring1] |
O=C(c1ccc(O)cc1)N1CCO[C@]2(COCCN(C(=O)[C@@H]3Cc4ccccc4O3)C2)C1 | 1,838,970,330 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][O][C@][Branch2][Ring1][=C][C][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1] |
C[C@H](CCN)CC(=O)N1CC[C@H]2C=C[C@H]1C2 | 1,992,719,746 | [C][C@H1][Branch1][Ring2][C][C][N][C][C][=Branch1][C][=O][N][C][C][C@H1][C][=C][C@H1][Ring1][#Branch1][C][Ring1][Branch1] |
CCc1[nH]ccc1C(=O)N1C[C@H]2CC[C@H]1[C@H](CNC(=O)C(C)(C)F)C2 | 1,452,582,956 | [C][C][C][NH1][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][F][C][Ring1][=C] |
Cc1cc(CCC(=O)N2CCCCC[C@@H](NC(=O)CC(C)C)C2)no1 | 1,384,688,994 | [C][C][=C][C][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C@@H1][Branch1][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Ring1][#C][=N][O][Ring2][Ring1][Branch2] |
C[C@H]1[C@H](C)CN1C(=O)Cc1ccccc1O | 293,992,614 | [C][C@H1][C@H1][Branch1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O] |
C[C@@H]1C[C@@H](CN)CN1c1c2c(nn1C)CCC2 | 1,999,179,679 | [C][C@@H1][C][C@@H1][Branch1][Ring1][C][N][C][N][Ring1][#Branch1][C][=C][C][=Branch1][=Branch1][=N][N][Ring1][Branch1][C][C][C][C][Ring1][Branch2] |
COC[C@H](NC(=O)N(Cc1ccccc1)C[C@@]1(O)CCc2ccccc21)C1CCOCC1 | 1,682,673,205 | [C][O][C][C@H1][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@][Branch1][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][C][O][C][C][Ring1][=Branch1] |
C[C@H](C#N)C(=O)N1CCC2(CC1)CCN(C(=O)[C@H]1COC(=O)N1)CC2 | 936,326,314 | [C][C@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@H1][C][O][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][Ring1][S] |
CO[C@H](C)CC[S@](=N)(=O)C[C@H](OC)C1CC1 | 2,212,736,081 | [C][O][C@H1][Branch1][C][C][C][C][S@][=Branch1][C][=N][=Branch1][C][=O][C][C@H1][Branch1][Ring1][O][C][C][C][C][Ring1][Ring1] |
CCC(F)(F)CCNC(=O)[C@@H]1CNCC12CC2 | 715,981,642 | [C][C][C][Branch1][C][F][Branch1][C][F][C][C][N][C][=Branch1][C][=O][C@@H1][C][N][C][C][Ring1][Branch1][C][C][Ring1][Ring1] |
CS[C@@H]1CC[C@@H]1Nc1cc(Br)cc(C(F)(F)F)c1 | 2,327,902,890 | [C][S][C@@H1][C][C][C@@H1][Ring1][Ring2][N][C][=C][C][Branch1][C][Br][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O] |
CCOC(=O)CN(C)[C@H](C)[C@@H]1C[C@H]2CCO[C@H]21 | 2,024,316,033 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][C][C][C@H1][Branch1][C][C][C@@H1][C][C@H1][C][C][O][C@H1][Ring1][Branch1][Ring1][#Branch1] |
CC(=O)N1CC[C@@H]2CN(C(=O)CCCN3C(=O)CCC3=O)[C@@H]2C1 | 1,513,928,230 | [C][C][=Branch1][C][=O][N][C][C][C@@H1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C@@H1][Ring1][S][C][Ring2][Ring1][Ring2] |
O=C(/C=C/[C@H]1CCCO1)NCCc1coc(-c2ccc(F)cc2)n1 | 819,216,835 | [O][=C][Branch1][#Branch2][/C][=C][/C@H1][C][C][C][O][Ring1][Branch1][N][C][C][C][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][N] |
CCCS(=O)(=O)c1ccc(N2CC[C@@H]2CBr)cc1 | 2,031,674,115 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C@@H1][Ring1][Ring2][C][Br][C][=C][Ring1][N] |
CC1CC(n2nnc3c2CN(C(=O)/C=C/c2ccccc2F)CC3)C1 | 870,739,323 | [C][C][C][C][Branch2][Ring1][#C][N][N][=N][C][=C][Ring1][Branch1][C][N][Branch1][S][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][P][C][Ring2][Ring1][Branch2] |
Cn1ncc(NC(=O)N[C@@H]2CCO[C@@]3(CCSC3)C2)c1C(F)F | 677,623,732 | [C][N][N][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C@@H1][C][C][O][C@@][Branch1][#Branch1][C][C][S][C][Ring1][Branch1][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][C][Branch1][C][F][F] |
c1ccc2c(c1)CN[C@@H]2c1ccnc2ccnn12 | 2,328,377,192 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][C@@H1][Ring1][=Branch1][C][=C][C][=N][C][=C][C][=N][N][Ring1][=Branch2][Ring1][Branch1] |
CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)NCCC2(CO)CC2)c1 | 1,202,311,371 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch1][=C][Ring2][Ring1][#Branch1] |
Cc1nnc([C@]2(F)CNC[C@@H]2C)n1C1CC1 | 1,926,538,047 | [C][C][=N][N][=C][Branch1][N][C@][Branch1][C][F][C][N][C][C@@H1][Ring1][=Branch1][C][N][Ring1][N][C][C][C][Ring1][Ring1] |
COc1ccc(-c2cc(C(=O)N3CCCS(=O)(=O)C[C@H]3c3ccccc3)n[nH]2)cc1 | 1,558,595,246 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N] |
CC[C@H](N)[C@H](OCCC[C@@H]1C[C@@H]1C)c1cc(Br)cs1 | 2,126,514,669 | [C][C][C@H1][Branch1][C][N][C@H1][Branch1][O][O][C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1] |
COc1ccc(NC(=O)[C@@H](Cc2ccccn2)NC(=O)OC(C)(C)C)cc1NC(C)=O | 1,540,639,716 | [C][O][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch2][N][C][Branch1][C][C][=O] |
COC[C@@H](CC1(CNC2CCC2)CC1)OC | 2,212,588,431 | [C][O][C][C@@H1][Branch1][P][C][C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Ring2][C][C][Ring1][=Branch2][O][C] |
C[C@@H]1CCC[C@@H]1[C@@H](O)[C@@H]1CCCS(=O)(=O)C1 | 1,982,607,514 | [C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C@@H1][Branch1][C][O][C@@H1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][Branch2] |
CCn1cc(N2C[C@H](C)C[C@@H](N)C2)nc1C | 1,977,713,402 | [C][C][N][C][=C][Branch1][#C][N][C][C@H1][Branch1][C][C][C][C@@H1][Branch1][C][N][C][Ring1][Branch2][N][=C][Ring1][=N][C] |
CC[C@H](C)N1C[C@@H](C)C[C@@H](NC(C)=O)C1 | 261,348,248 | [C][C][C@H1][Branch1][C][C][N][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring1][O] |
COc1cccc(CCNCc2ccnn2-c2ccc(F)cc2)n1 | 354,475,551 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][C][N][C][C][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][=Branch1] |
CN(C[C@]12C[C@H](CCO1)C2)[C@H]1CCNC[C@H]1F | 2,018,246,454 | [C][N][Branch1][#C][C][C@][C][C@H1][Branch1][=Branch1][C][C][O][Ring1][=Branch1][C][Ring1][#Branch1][C@H1][C][C][N][C][C@H1][Ring1][=Branch1][F] |
Cn1ccnc1[C@H](NC[C@H]1CN(C(=O)c2ccccc2)[C@H]2CCN1C2)c1ccccc1Cl | 507,922,182 | [C][N][C][=C][N][=C][Ring1][Branch1][C@H1][Branch2][Ring1][=N][N][C][C@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][N][Ring1][#C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] |
C[C@H](O)c1cn(C2CN(C(=O)[C@H](Oc3ccc(F)c(Cl)c3)c3ccccc3)C2)nn1 | 779,567,204 | [C][C@H1][Branch1][C][O][C][=C][N][Branch2][Ring2][=Branch2][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C@H1][Branch1][S][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][N][=N][Ring2][Ring1][O] |
CC(C)=CCC[C@@H](C)CC(=O)N(C)C[C@H](C)NC(=O)c1ccncn1 | 1,718,596,179 | [C][C][Branch1][C][C][=C][C][C][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=N][Ring1][=Branch1] |
C[C@H](O)c1cc(Br)ccc1OCC1COCCOC1 | 2,131,429,969 | [C][C@H1][Branch1][C][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][C][C][O][C][C][O][C][Ring1][#Branch1] |
C#CC[C@H](CCOC)NC(=O)N1CCC(C(=O)NCCC)CC1 | 859,026,165 | [C][#C][C][C@H1][Branch1][Branch1][C][C][O][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][N] |
C[C@@H]1CC[C@H](CN2C[C@@H](CO)CC2(C)C)OC1 | 2,012,359,009 | [C][C@@H1][C][C][C@H1][Branch1][P][C][N][C][C@@H1][Branch1][Ring1][C][O][C][C][Ring1][#Branch1][Branch1][C][C][C][O][C][Ring1][S] |
Nc1cncc([C@H](O)Cc2ccc(I)cc2)c1 | 1,945,787,002 | [N][C][=C][N][=C][C][Branch1][P][C@H1][Branch1][C][O][C][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][=C][Ring1][S] |
CC[N+]1=C(C=C2Sc3ccccc3N2C)S/C(=C\C=C2/Sc3c(F)cccc3N2C)C1=O | 1,911,574,728 | [C][C][N+1][=C][Branch1][S][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][S][/C][=Branch2][Ring1][Ring2][=C][\C][=C][/S][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][Ring2][Ring1][=N][=O] |
Cc1cc(C)c(C(=O)NCC2(CN)CC2)cn1 | 1,948,172,827 | [C][C][=C][C][Branch1][C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][N][C][C][Ring1][Branch1][C][=N][Ring1][S] |
C[C@@H]1CC[C@H](N2CCC[S@](=O)CC2)CC1=O | 1,982,768,662 | [C][C@@H1][C][C][C@H1][Branch1][=N][N][C][C][C][S@][=Branch1][C][=O][C][C][Ring1][Branch2][C][C][Ring1][=C][=O] |
CCCCCC[C@H](C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C)NCC | 722,597,376 | [C][C][C][C][C][C][C@H1][Branch2][Ring1][=Branch2][C][C@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][N][C][N][C][C] |
CC(C)CN1CCN(c2nnc([C@@H]3CCCCO3)n2CC(=O)NCC(F)(F)F)CC1=O | 1,741,565,387 | [C][C][Branch1][C][C][C][N][C][C][N][Branch2][Ring1][P][C][=N][N][=C][Branch1][=Branch2][C@@H1][C][C][C][C][O][Ring1][=Branch1][N][Ring1][O][C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][#Branch2][=O] |
Cc1cc(C)cc(N([C@H](C)C(=O)NCCSc2ccc(Cl)cc2)S(C)(=O)=O)c1 | 2,880,156 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][Ring2][N][Branch2][Ring1][Branch2][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][O] |
O=C(NCc1cc(F)cc(Br)c1)[C@@H]1CC=CC[C@@H]1c1nc2ccccc2s1 | 108,679,037 | [O][=C][Branch1][P][N][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2][C@@H1][C][C][=C][C][C@@H1][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] |
CN[C@@H]1CCC[C@H]1CN(C)CC1CCOCC1 | 104,201,225 | [C][N][C@@H1][C][C][C][C@H1][Ring1][Branch1][C][N][Branch1][C][C][C][C][C][C][O][C][C][Ring1][=Branch1] |
CCO[C@H]1[C@@H](C(=O)Nc2cccn(Cc3ccccc3)c2=O)[C@H]1C | 906,962,213 | [C][C][O][C@H1][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][C@H1][Ring2][Ring1][Ring2][C] |
CC(C)(C)C(=O)[C@]1(O)CC[C@H]2CCCN[C@@H]2C1 | 2,001,937,739 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C@][Branch1][C][O][C][C][C@H1][C][C][C][N][C@@H1][Ring1][=Branch1][C][Ring1][O] |
Cn1ccc(CC(=O)N2CCCC[C@@H]2c2cc(NC(=O)[C@@H]3CCc4nc[nH]c4C3)n[nH]2)n1 | 1,822,686,317 | [C][N][C][=C][C][Branch2][Ring2][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][=C][NH1][C][=Ring1][Branch1][C][Ring1][=Branch2][=N][NH1][Ring1][P][=N][Ring2][Ring1][#C] |
Cn1cc(C2C[C@@H]3CC[C@H](C2)N3C(=O)c2cnoc2C2CC2)cn1 | 1,774,256,447 | [C][N][C][=C][Branch2][Ring1][#C][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=N][O][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][=N][Ring2][Ring1][#Branch1] |
N[C@@H]1C[C@H]2CC[C@H]1[C@@H](NC(=O)C[C@H]1C=CCC1)C2 | 2,224,103,228 | [N][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C@H1][C][=C][C][C][Ring1][Branch1][C][Ring1][#C] |
C[C@H]1C[C@@H](N2CCOC[C@H](O)C2)CC[C@H]1C | 399,866,629 | [C][C@H1][C][C@@H1][Branch1][=N][N][C][C][O][C][C@H1][Branch1][C][O][C][Ring1][Branch2][C][C][C@H1][Ring1][=C][C] |
Cc1[nH]c(=NC[C@@H]2CCN(C)C2=O)sc1S(N)(=O)=O | 1,880,741,158 | [C][C][NH1][C][=Branch1][=C][=N][C][C@@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1][=O][S][C][=Ring1][=C][S][Branch1][C][N][=Branch1][C][=O][=O] |
COC[C@]1(C)CCNc2cc(F)cnc2N1 | 1,975,812,556 | [C][O][C][C@][Branch1][C][C][C][C][N][C][=C][C][Branch1][C][F][=C][N][=C][Ring1][#Branch1][N][Ring1][=N] |
CCN(Cc1ccc(C)nn1)[C@H]1CCC[C@H]1O | 2,212,913,971 | [C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][C@H1][C][C][C][C@H1][Ring1][Branch1][O] |
Cc1cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)c2ccncn2)n(-c2cccc(=O)n2C)n1 | 1,796,982,292 | [C][C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][=N][Ring1][=Branch1][N][Branch1][=N][C][=C][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][N][=Ring2][Ring1][S] |
C#CCO[C@H](C)C(=O)NC[C@H]1CN(c2cncc(C#N)n2)CCCO1 | 1,089,547,476 | [C][#C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][=N][C][=C][N][=C][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C][C][C][O][Ring1][#C] |
CCCCCCC(=O)NCCN(C)C(=O)c1cnc2cnccc2c1 | 1,745,250,649 | [C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][C][=N][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] |
C[C@H]1CC[C@H](CNC(=O)C(F)(F)F)N(Cc2nn(C)c(Cl)c2Br)C1 | 2,054,252,816 | [C][C@H1][C][C][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][N][Branch1][S][C][C][=N][N][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Br][C][Ring2][Ring1][#Branch1] |
CO[C@@H]1CC[C@@H]1CN(C)C[C@H]1CCNC[C@H]1F | 2,214,937,637 | [C][O][C@@H1][C][C][C@@H1][Ring1][Ring2][C][N][Branch1][C][C][C][C@H1][C][C][N][C][C@H1][Ring1][=Branch1][F] |
O=C(C[C@@H]1CC2CCC1CC2)c1cc(F)cc(Br)c1 | 691,728,865 | [O][=C][Branch1][=C][C][C@@H1][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2] |
C[C@@H](NC(=O)c1cnsc1)[C@H]1CCCNC1 | 687,183,976 | [C][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][C][C][=N][S][C][=Ring1][Branch1][C@H1][C][C][C][N][C][Ring1][=Branch1] |
C=C1CC(C)(C(=O)N2C[C@H](O)[C@H](NC(=O)c3coc(OC)n3)C2)C1 | 969,141,132 | [C][=C][C][C][Branch1][C][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][O][C][Branch1][Ring1][O][C][=N][Ring1][#Branch1][C][Ring1][S][C][Ring2][Ring1][#Branch1] |
O=C(CCCC1CC1)N[C@@H]1CN(C(=O)[C@H]2CCNC2=O)C[C@H]1O | 1,281,705,951 | [O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Ring1][N][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C@H1][C][C][N][C][Ring1][Branch1][=O][C][C@H1][Ring1][=N][O] |
N#Cc1cc(F)cc(NC(=O)N[C@@H](CCO)C2CCOCC2)c1 | 603,077,321 | [N][#C][C][=C][C][Branch1][C][F][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring2][C][C][O][C][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] |
C[C@@H](c1cscc1Br)N1[C@H]2CCNC[C@H]1COC2 | 2,084,075,181 | [C][C@@H1][Branch1][=Branch2][C][=C][S][C][=C][Ring1][Branch1][Br][N][C@H1][C][C][N][C][C@H1][Ring1][#Branch1][C][O][C][Ring1][=Branch2] |
CC1(C)CCCN(C(=O)[C@@]2(N)CCN(Cc3ccccc3)C2)CC1 | 693,956,510 | [C][C][Branch1][C][C][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C@@][Branch1][C][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][C][Ring2][Ring1][#Branch1] |
NC(=O)c1cccc(CNc2cncc(N)c2)c1 | 2,042,320,170 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][C][N][C][=C][N][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=C][Ring1][#C] |
C=C(C)CNC[C@H]1CCN(C(=O)Cn2cnc(C(N)=O)n2)C[C@H]1C | 1,184,421,952 | [C][=C][Branch1][C][C][C][N][C][C@H1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=N][Ring1][Branch2][C][C@H1][Ring1][P][C] |
Cc1cnc(Sc2cc(C#N)ccn2)nc1O | 383,996,122 | [C][C][=C][N][=C][Branch1][=C][S][C][=C][C][Branch1][Ring1][C][#N][=C][C][=N][Ring1][Branch2][N][=C][Ring1][#C][O] |
Cc1nn[nH]c1C(=O)NC[C@H](CO)NC(=O)c1ccccc1F | 1,382,551,914 | [C][C][N][=N][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
C#Cc1ccc(C(=O)N[C@@H]2CCN(C(=O)C[C@@H]3CCOC3)C2)nc1 | 941,875,160 | [C][#C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C@@H1][C][C][O][C][Ring1][Branch1][C][Ring1][=N][N][=C][Ring2][Ring1][=Branch1] |
COc1cc(C)ccc1C(=O)N1CCCO1 | 548,048,019 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][O][Ring1][Branch1] |
CN(C)CCC1CN(C[C@@H]2CC[C@H]3C[C@@H]32)C1 | 1,989,136,207 | [C][N][Branch1][C][C][C][C][C][C][N][Branch1][N][C][C@@H1][C][C][C@H1][C][C@@H1][Ring1][Ring1][Ring1][=Branch1][C][Ring1][O] |
COC(=O)c1cnc(N2CC[C@H]2C(F)(F)F)c(Br)c1 | 1,916,163,981 | [C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#C][N][C][C][C@H1][Ring1][Ring2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][Br][=C][Ring1][#C] |
CCCCCCCNCCNC(=O)[C@H]1CCc2nncn2C1 | 1,152,155,985 | [C][C][C][C][C][C][C][N][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][=N][N][=C][N][Ring1][Branch1][C][Ring1][=Branch2] |
C[C@@H](CCNC(=O)/C=C/c1ccc[nH]1)NCc1cc(C(C)(C)C)on1 | 1,317,390,525 | [C][C@@H1][Branch1][P][C][C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][NH1][Ring1][Branch1][N][C][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][N][=Ring1][=Branch2] |
Clc1ccnc(OC2CC3(CCNC3)C2)n1 | 1,986,577,305 | [Cl][C][=C][C][=N][C][Branch1][S][O][C][C][C][Branch1][#Branch1][C][C][N][C][Ring1][Branch1][C][Ring1][Branch2][=N][Ring1][#C] |
CCC(CC)N(C)CCN1CC[C@H](N)C1 | 1,961,162,086 | [C][C][C][Branch1][Ring1][C][C][N][Branch1][C][C][C][C][N][C][C][C@H1][Branch1][C][N][C][Ring1][=Branch1] |
Cn1ncc(CNC[C@@H]2CC[C@H]3C[C@@H]3C2)c1CN | 721,422,649 | [C][N][N][=C][C][Branch1][#C][C][N][C][C@@H1][C][C][C@H1][C][C@@H1][Ring1][Ring1][C][Ring1][#Branch1][=C][Ring1][#C][C][N] |
C[C@H]1COc2ccccc2[C@H]1NN1CCNCC1 | 2,028,918,574 | [C][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][#Branch2][N][N][C][C][N][C][C][Ring1][=Branch1] |
Cc1oncc1CNC1(CNC(=O)C(C)(C)CC(F)(F)F)CC1 | 1,392,953,802 | [C][C][O][N][=C][C][=Ring1][Branch1][C][N][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#C] |
CCCN[C@H](c1c(Br)nnn1CC)[C@H]1C[C@H]2CC[C@H]1O2 | 2,156,434,123 | [C][C][C][N][C@H1][Branch1][=N][C][=C][Branch1][C][Br][N][=N][N][Ring1][=Branch1][C][C][C@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][O][Ring1][Branch1] |
O=C(C[C@H]1CCCO1)N[C@@H]1CCCC[C@@H]1F | 1,287,524,652 | [O][=C][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][N][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][F] |
CCS(=O)(=O)CCN(C)C1CC(F)(F)C1 | 1,960,509,445 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][Branch1][C][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1] |
C[C@@H](CCCCN)N1[C@H]2CC[C@@H]1CCN(C)C2 | 717,393,581 | [C][C@@H1][Branch1][=Branch1][C][C][C][C][N][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C][N][Branch1][C][C][C][Ring1][=Branch2] |
CC(C)(C)OC(=O)N1C[C@H](C(=O)N2CCCC[C@@H]2C2CCN(C(=O)C#CC3CC3)CC2)[C@@H](O)C1 | 1,830,252,600 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@H1][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][#C][C][C][C][Ring1][Ring1][C][C][Ring1][=N][C@@H1][Branch1][C][O][C][Ring2][Ring1][O] |
CC[C@H]1C[C@H](C)CN1c1nnc(C2CCCC2)n1CCC(=O)NC | 1,390,967,283 | [C][C][C@H1][C][C@H1][Branch1][C][C][C][N][Ring1][=Branch1][C][=N][N][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C] |
CC#CCN1CC[C@H](c2n[nH]cc2CNC(=O)[C@H]2CC2(F)F)C1 | 1,070,409,947 | [C][C][#C][C][N][C][C][C@H1][Branch2][Ring1][#Branch1][C][=N][NH1][C][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][Ring2][Ring1][Ring1] |
N[C@H](c1ncc2n1CCC2)[C@H](O)c1cccs1 | 2,300,861,318 | [N][C@H1][Branch1][=N][C][=N][C][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C@H1][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1] |
C[C@H](N[C@@H]1C[C@H]2[C@@H]1[C@@H]1CC[C@H]2O1)c1ncn(C)n1 | 2,310,694,892 | [C][C@H1][Branch1][P][N][C@@H1][C][C@H1][C@@H1][Ring1][Ring2][C@@H1][C][C][C@H1][Ring1][=Branch1][O][Ring1][Branch1][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1] |
CC[C@@](C)(N)c1noc(-c2cc(C)nc(C)n2)n1 | 2,057,245,545 | [C][C][C@@][Branch1][C][C][Branch1][C][N][C][=N][O][C][Branch1][#C][C][=C][C][Branch1][C][C][=N][C][Branch1][C][C][=N][Ring1][Branch2][=N][Ring1][=N] |
CC[C@H](Cc1ccccc1)N(C)Cc1ccc(C)cc1-c1cnn(C)c1 | 1,658,403,366 | [C][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] |
COC1(CSCC[C@](C)(N)CO)CCCC1 | 2,242,961,836 | [C][O][C][Branch1][=C][C][S][C][C][C@][Branch1][C][C][Branch1][C][N][C][O][C][C][C][C][Ring1][=C] |
CCCn1ccc(NS(=O)(=O)[C@@H](C)CC)n1 | 1,979,129,305 | [C][C][C][N][C][=C][C][Branch1][#C][N][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][=N][Ring1][=N] |
Cn1cnc(Br)c1C(=O)N1C[C@@H]2C3CCC(CC3)[C@H]2C1 | 2,362,359,148 | [C][N][C][=N][C][Branch1][C][Br][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C@H1][Ring1][Branch2][C][Ring1][O] |
CN1CC[C@@H](CNCC[C@@H]2CCCN2C)C1 | 693,868,023 | [C][N][C][C][C@@H1][Branch1][=N][C][N][C][C][C@@H1][C][C][C][N][Ring1][Branch1][C][C][Ring1][#C] |