smiles
large_stringlengths 5
271
| zinc_id
int64 213
2.38B
| SELFIES
stringlengths 13
1.1k
|
|---|---|---|
CCCCOc1ccc(C(=O)N2CC[C@H](N[C@H](C)COC)C2)cc1 | 1,266,565,665 | [C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=Branch2][N][C@H1][Branch1][C][C][C][O][C][C][Ring1][O][C][=C][Ring2][Ring1][Ring1] |
CC(C)(O)CC(=O)N1CC[C@H]2CCC[C@H]2C1 | 1,986,604,321 | [C][C][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][C][C@H1][C][C][C][C@H1][Ring1][Branch1][C][Ring1][=Branch2] |
C[C@@H]1CCN(Cc2ncccn2)C[C@@H]1NC(=O)c1ccc(C#N)[nH]1 | 965,916,735 | [C][C@@H1][C][C][N][Branch1][#Branch2][C][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C@@H1][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][NH1][Ring1][#Branch1] |
C[C@H](C(=O)N(C)CCNCCC1CCOCC1)c1ccccc1F | 1,714,766,902 | [C][C@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
COC[C@H](CCCNC(=O)OC(C)(C)C)NC1C[C@@H]2[C@@H](C1)C2(F)F | 710,547,299 | [C][O][C][C@H1][Branch2][Ring1][C][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][C][C][C@@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Branch1][C][F][F] |
CCC1(C(=O)N(CCO)CCNCc2ccc3c(c2)CCC3)CCC1 | 1,326,073,837 | [C][C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][C][C][Ring2][Ring1][#Branch1] |
CO[C@@H]1C[C@H]2C[C@H]1CN2[C@@H]1C[C@H](C)CC[C@H]1O | 2,302,212,254 | [C][O][C@@H1][C][C@H1][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch1][C@@H1][C][C@H1][Branch1][C][C][C][C][C@H1][Ring1][#Branch1][O] |
NCc1c(F)cc(OCCO)cc1Cl | 1,893,396,428 | [N][C][C][=C][Branch1][C][F][C][=C][Branch1][Branch1][O][C][C][O][C][=C][Ring1][O][Cl] |
CCN(C[C@H]1CCOC1)C1=NCCCCN1 | 1,980,738,884 | [C][C][N][Branch1][=Branch2][C][C@H1][C][C][O][C][Ring1][Branch1][C][=N][C][C][C][C][N][Ring1][#Branch1] |
COCCNC(=O)CN1CCN([C@@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)CC1 | 741,603,708 | [C][O][C][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][C][Ring2][Ring1][#Branch1] |
C[C@H](CN(C)C[C@@H]1C[C@H]2CC[C@@H]1O2)[C@@H](C)CO | 2,297,904,593 | [C][C@H1][Branch2][Ring1][C][C][N][Branch1][C][C][C][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][O][Ring1][Branch1][C@@H1][Branch1][C][C][C][O] |
C[C@@H](NC(=O)CCCC(F)(F)F)C1CN(C(=O)C2CC=CC2)C1 | 1,509,522,902 | [C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][F][Branch1][C][F][F][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][C][Ring1][O] |
CN(CC1C[C@@H]2C[C@H]2C1)C(=O)c1cc(N)cn1C | 698,049,462 | [C][N][Branch1][N][C][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][N][Ring1][=Branch1][C] |
C[C@H]1C[C@@H](N=c2[nH]nc(C3CCC3)s2)CO1 | 1,994,583,120 | [C][C@H1][C][C@@H1][Branch1][P][N][=C][NH1][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][S][Ring1][=Branch2][C][O][Ring1][#C] |
CCC[S@](=O)C[C@@H](CC1CCC1)NC | 1,889,493,836 | [C][C][C][S@][=Branch1][C][=O][C][C@@H1][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][N][C] |
C[C@H]1CN(C)CC[C@@H]1Nc1ccc(N(C)C)nc1 | 382,835,495 | [C][C@H1][C][N][Branch1][C][C][C][C][C@@H1][Ring1][#Branch1][N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][=Branch2] |
CN1CC[C@@H](C(=O)Nc2cccc(N)c2)C1 | 133,714,836 | [C][N][C][C][C@@H1][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][Ring1][#C] |
N[C@@H]1C[C@H]2C[C@H]1C[C@@H]2CN1CC2(C1)CC2(F)F | 1,914,924,515 | [N][C@@H1][C][C@H1][C][C@H1][Ring1][Branch1][C][C@@H1][Ring1][Branch1][C][N][C][C][Branch1][Ring2][C][Ring1][Ring2][C][C][Ring1][Ring2][Branch1][C][F][F] |
CN([C@@H]1CCN(c2ccccc2Cl)C1=O)S(=O)(=O)c1cccc2c1OC(F)(F)O2 | 1,662,110,617 | [C][N][Branch2][Ring1][Ring2][C@@H1][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][N][=O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][O][Ring1][#Branch1] |
COC1C(C)(C)C(N[C@H](C)c2ccccc2Br)C1(C)C | 2,169,331,782 | [C][O][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][#C][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][Ring1][S][Branch1][C][C][C] |
CCS(=O)(=O)NC1C[C@@H](C)S[C@H](C)C1 | 1,888,900,761 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][C][S][C@H1][Branch1][C][C][C][Ring1][Branch2] |
CC[C@H](C)NC(=O)CCn1c(C(C)C)nnc1N(C)[C@@H](C)c1ccc(S(C)(=O)=O)cc1 | 1,763,921,222 | [C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][N][=C][Ring1][Branch2][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] |
FC(F)(F)[C@@H](NC1CCN(c2cnccn2)CC1)c1nccs1 | 628,372,761 | [F][C][Branch1][C][F][Branch1][C][F][C@@H1][Branch2][Ring1][Ring2][N][C][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=N][C][=C][S][Ring1][Branch1] |
c1cc(C2CC2)cc(-n2nnc3c2CCNC3)c1 | 690,284,955 | [C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][C][Branch1][=C][N][N][=N][C][=C][Ring1][Branch1][C][C][N][C][Ring1][=Branch1][=C][Ring2][Ring1][C] |
CCOCCCCn1c(-c2cccc(C)n2)nnc1N1CCC(Nc2cccnn2)CC1 | 1,297,459,505 | [C][C][O][C][C][C][C][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][=N][N][=C][Ring1][N][N][C][C][C][Branch1][#Branch2][N][C][=C][C][=C][N][=N][Ring1][=Branch1][C][C][Ring1][=N] |
Cc1ccoc1CNC[C@@H]1CNC[C@H]1C | 379,889,269 | [C][C][C][=C][O][C][=Ring1][Branch1][C][N][C][C@@H1][C][N][C][C@H1][Ring1][Branch1][C] |
CC(C)[C@@H](C)C(=O)N(C)CCCNC(=O)c1cccnc1C1CC1 | 1,351,734,574 | [C][C][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
CC(C)(C)OC(=O)N[C@@H]1CN(C(=O)NCCC[C@H]2CCOC2=O)C[C@H]1c1ccccc1F | 1,479,214,797 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C@H1][C][C][O][C][Ring1][Branch1][=O][C][C@H1][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
C[C@@H]1COCC[C@@]1(NC[C@]1(F)C[C@H]1C)C(=O)O | 2,304,712,883 | [C][C@@H1][C][O][C][C][C@@][Ring1][=Branch1][Branch1][N][N][C][C@][Branch1][C][F][C][C@H1][Ring1][Ring2][C][C][=Branch1][C][=O][O] |
CC[C@H](C)SC[C@@H](O)Cc1cn(C)nn1 | 234,014,695 | [C][C][C@H1][Branch1][C][C][S][C][C@@H1][Branch1][C][O][C][C][=C][N][Branch1][C][C][N][=N][Ring1][=Branch1] |
C[C@@H](COC(=O)[C@H](C)CSCc1ccccc1)CS(C)(=O)=O | 773,217,224 | [C][C@@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][Branch1][C][C][=Branch1][C][=O][=O] |
CC[C@@H]1C[C@@H]1[C@H](CN)N(C)[C@@H]1CCO[C@@H](C)C1 | 2,022,277,835 | [C][C][C@@H1][C][C@@H1][Ring1][Ring1][C@H1][Branch1][Ring1][C][N][N][Branch1][C][C][C@@H1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][#Branch1] |
CC(C)(C)OC(=O)N1CCCC[C@H](C(=O)c2cc3ccccc3o2)C1 | 2,058,642,018 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][Ring2][Ring1][C] |
O=C(O)[C@@H]1CC[C@@H](CNCc2ccnnc2)C1 | 2,010,853,916 | [O][=C][Branch1][C][O][C@@H1][C][C][C@@H1][Branch1][N][C][N][C][C][=C][C][=N][N][=C][Ring1][=Branch1][C][Ring1][=C] |
c1cc2nncn2cc1CN[C@H]1CCCOCC1 | 2,041,839,584 | [C][=C][C][=N][N][=C][N][Ring1][Branch1][C][=C][Ring1][=Branch2][C][N][C@H1][C][C][C][O][C][C][Ring1][#Branch1] |
C[C@@](N)(CO)c1cc2cc[nH]c2c(Cl)n1 | 238,450,417 | [C][C@@][Branch1][C][N][Branch1][Ring1][C][O][C][=C][C][C][=C][NH1][C][=Ring1][Branch1][C][Branch1][C][Cl][=N][Ring1][#Branch2] |
CC(C)(C)OC(=O)N1CCC[C@H]2CN(c3ncccc3N)CC[C@H]21 | 1,999,520,088 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][C][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@H1][Ring1][=N][Ring1][P] |
CN[C@H](CCO[C@H](C)c1ccccc1)C(N)=O | 403,485,504 | [C][N][C@H1][Branch1][S][C][C][O][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O] |
C[C@@H](Sc1nc(CC(=O)N(C)Cc2ccccc2Br)cs1)C(N)=O | 1,440,335,160 | [C][C@@H1][Branch2][Ring1][S][S][C][=N][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=C][S][Ring2][Ring1][C][C][Branch1][C][N][=O] |
c1ccc(-c2nc3c(s2)CN(CCO[C@@H]2CCOC2)CC3)cc1 | 930,971,495 | [C][=C][C][=C][Branch2][Ring1][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][N][Branch1][O][C][C][O][C@@H1][C][C][O][C][Ring1][Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1] |
COCCn1nccc1C(=O)NC[C@@H]1CCN(C(=O)CC(C)(C)O)[C@@H]1c1cccnc1 | 1,808,635,819 | [C][O][C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][O][C@@H1][Ring1][N][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CC(C)(C)[C@@H]1C[C@@H](CN)CN(c2cncc(Br)n2)C1 | 2,118,333,781 | [C][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C@@H1][Branch1][Ring1][C][N][C][N][Branch1][N][C][=C][N][=C][C][Branch1][C][Br][=N][Ring1][#Branch1][C][Ring1][#C] |
COC(=O)C(C)=CCN[C@@H](C)[C@H]1CCSC1 | 1,936,869,920 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][=C][C][N][C@@H1][Branch1][C][C][C@H1][C][C][S][C][Ring1][Branch1] |
C1CN(CCC2CC2)[C@@H](C[C@@H]2CCOC2)CO1 | 933,671,874 | [C][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring1][C@@H1][Branch1][=Branch2][C][C@@H1][C][C][O][C][Ring1][Branch1][C][O][Ring1][P] |
C=CCCC(=O)N[C@H]1CCN(C(=O)c2ccncn2)[C@@H]1CC | 1,757,436,665 | [C][=C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=N][Ring1][=Branch1][C@@H1][Ring1][=N][C][C] |
Cc1cn(C)c(N2CC[C@H]3CC[C@@H](C2)N3)n1 | 236,012,390 | [C][C][=C][N][Branch1][C][C][C][Branch1][S][N][C][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch2][N][Ring1][=Branch1][=N][Ring1][#C] |
Cn1ccc([C@@H](N)[C@]2(C(F)(F)F)CCN(C(=O)OC(C)(C)C)C2)n1 | 406,387,939 | [C][N][C][=C][C][Branch2][Ring2][Branch1][C@@H1][Branch1][C][N][C@][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][S][=N][Ring2][Ring1][#Branch1] |
O=C(NS(=O)(=O)c1cc(Cl)c(Br)s1)[C@H]1COc2ccccc2C1 | 759,964,481 | [O][=C][Branch2][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Br][S][Ring1][#Branch1][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] |
Cn1c(=O)ccc2ccc(NC(=O)c3cc(-n4cccc4)ccn3)cc21 | 345,397,302 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][C][=N][Ring1][O][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][=Branch2] |
CNC(=O)CCN[C@H]1CCc2ccc(F)cc21 | 1,999,975,386 | [C][N][C][=Branch1][C][=O][C][C][N][C@H1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][#Branch2] |
CSCc1ccccc1NC(=O)C=Cc1ccc2ccccc2n1 | 2,308,831,592 | [C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] |
NCCc1cccc(CO[C@H]2C[C@@H]3C[C@@H]3C2)n1 | 2,216,564,168 | [N][C][C][C][=C][C][=C][C][Branch1][=N][C][O][C@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][=N][Ring1][=C] |
O=C(/C=C/c1cccc(F)c1)N1CCC12COC2 | 854,839,832 | [O][=C][Branch1][=C][/C][=C][/C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][C][Ring1][Ring2][C][O][C][Ring1][Ring2] |
COc1ccc([C@@]2(C)[C@H](N)CCN2C)cc1 | 711,977,931 | [C][O][C][=C][C][=C][Branch1][#C][C@@][Branch1][C][C][C@H1][Branch1][C][N][C][C][N][Ring1][#Branch1][C][C][=C][Ring1][=C] |
CC1(C)CC[C@@](O)(Cc2cccnc2)CN1 | 1,939,469,289 | [C][C][Branch1][C][C][C][C][C@@][Branch1][C][O][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][Ring1][#C] |
O=C(c1ccc(S(=O)(=O)NCC(=O)N2CCc3ccccc32)cc1)N1CCOCC1 | 523,546,507 | [O][=C][Branch2][Ring2][#Branch1][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] |
CCc1c[nH]c(=NC)[nH]c1=N[C@H]1CCC[C@@H]1F | 2,006,784,894 | [C][C][C][=C][NH1][C][=Branch1][Ring1][=N][C][NH1][C][Ring1][Branch2][=N][C@H1][C][C][C][C@@H1][Ring1][Branch1][F] |
CCOc1cc(C(=O)Nc2ccc(-c3nccs3)cc2)ccc1OCc1cccnc1 | 31,899,868 | [C][C][O][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][O][=C][C][=C][Ring2][Ring1][Ring2][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CC(=O)Nc1ccc2nc(NC(=O)C=Cc3cncnc3)sc2c1 | 2,330,007,922 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][N][=C][Ring1][=Branch1][S][C][Ring1][S][=C][Ring2][Ring1][Ring2] |
C[C@H](NC(=O)CC1CCCCC1)C(=O)NC1CCN(S(=O)(=O)C2CCOCC2)CC1 | 509,421,362 | [C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][#C] |
CCNC(=O)CN1C[C@H]2C[C@H]1[C@@H]2NC(=O)C12CCN(CC1)C2 | 1,401,819,992 | [C][C][N][C][=Branch1][C][=O][C][N][C][C@H1][C][C@H1][Ring1][Branch1][C@@H1][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][Ring1][#Branch1] |
O=C1c2ccc(O)cc2O[C@@](C(=O)O)(c2c(Cl)ccc(F)c2Cl)[C@H]1c1ccc(F)cc1 | 587,328,606 | [O][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][Branch1][S][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][Cl][C@H1][Ring2][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
C[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](N)C23CCC3)CCN1Cc1ccccc1 | 2,072,025,249 | [C][C@@H1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch1][C][N][C][Ring1][Branch1][C][C][C][Ring1][Ring2][C][C][N][Ring1][P][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C1=C(c2ccccc2)CN(c2nnnn2[C@@H]2CO[C@H](C3CC3)C2)CC1 | 1,772,525,925 | [C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][=Branch1][C][=N][N][=N][N][Ring1][Branch1][C@@H1][C][O][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][Branch2][C][C][Ring2][Ring1][=Branch2] |
NC(=O)[C@@H]1CC[C@H]1C(=O)NCCCNC(=O)Cc1cscn1 | 1,736,936,500 | [N][C][=Branch1][C][=O][C@@H1][C][C][C@H1][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=N][Ring1][Branch1] |
C#CCN1CC2(C[C@@H](NC(=O)[C@@]3(C)CCc4ccccc43)CO2)C1 | 1,054,019,545 | [C][#C][C][N][C][C][Branch2][Ring1][S][C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][O][Ring2][Ring1][C][C][Ring2][Ring1][Branch1] |
CO[C@@H](C(=O)NC/C=C/CNCc1nsc2ccccc12)C(C)C | 1,669,020,920 | [C][O][C@@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][/C][=C][/C][N][C][C][=N][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][C][C] |
Cc1ccc(CN)c(-c2nn(C)nc2C)c1 | 2,245,426,100 | [C][C][=C][C][=C][Branch1][Ring1][C][N][C][Branch1][N][C][=N][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][Ring1][#C] |
O[C@@H](CNc1ncnc2cc(I)sc12)C(F)(F)C(F)(F)F | 1,643,098,803 | [O][C@@H1][Branch2][Ring1][Ring1][C][N][C][=N][C][=N][C][C][=C][Branch1][C][I][S][C][Ring1][#Branch2][=Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F] |
CCc1nc(C(=O)[C@@H](O)C(C)C)cn1C | 1,914,504,250 | [C][C][C][=N][C][Branch1][=C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][Branch1][C][C][C][=C][N][Ring1][N][C] |
CN(C[C@]1(C)CCCOC1)C(=O)c1ncc(Br)cc1F | 2,190,148,239 | [C][N][Branch1][=N][C][C@][Branch1][C][C][C][C][C][O][C][Ring1][#Branch1][C][=Branch1][C][=O][C][=N][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F] |
Cc1nn(C)cc1CC(=O)NC[C@@H](C)N(C)C(=O)c1c[nH]c(C#N)c1 | 1,442,804,083 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1] |
C1C[C@@H]2CO[C@@H](C[C@@H]3C[C@@H]4CC[C@H](C3)N4)[C@@H]2O1 | 2,025,455,293 | [C][C][C@@H1][C][O][C@@H1][Branch1][S][C][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C@@H1][Ring1][=C][O][Ring1][P] |
CC[C@](NCC1CC1)(C(=O)O)[C@H]1CCCCO1 | 2,300,281,235 | [C][C][C@][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C][C][O][Ring1][=Branch1] |
CC(C)CCN[C@]1(C(=O)O)CCN(C)[C@H](C)C1 | 2,305,489,696 | [C][C][Branch1][C][C][C][C][N][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][N][Branch1][C][C][C@H1][Branch1][C][C][C][Ring1][O] |
CC(C)[C@@H]1C[C@H]1n1c(-c2cccc(Cl)c2)nnc1N1CC[C@@H](C)C1 | 1,493,893,950 | [C][C][Branch1][C][C][C@@H1][C][C@H1][Ring1][Ring1][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][N][=C][Ring1][N][N][C][C][C@@H1][Branch1][C][C][C][Ring1][=Branch1] |
CC(C)(C)OC(=O)N1CCO[C@H]([C@](C)(CCC(=O)O)NC(=O)OCc2ccccc2)C1 | 1,927,438,616 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch2][Ring1][=N][C@][Branch1][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2] |
CC(C)(C)N1CC[C@](F)(C(=O)N[C@@H]2CCOc3c(F)cccc32)C1 | 810,194,250 | [C][C][Branch1][C][C][Branch1][C][C][N][C][C][C@][Branch1][C][F][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring1][O][C][Ring2][Ring1][Ring2] |
Cc1cc(-c2noc(Cn3c(N)nc(C#N)c3C#N)n2)ccc1F | 151,437,242 | [C][C][=C][C][Branch2][Ring1][N][C][=N][O][C][Branch2][Ring1][C][C][N][C][Branch1][C][N][=N][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][#N][=N][Ring1][S][=C][C][=C][Ring2][Ring1][=Branch1][F] |
COc1ccccc1C(F)(F)C(=O)N1CCCC[C@@H]1C[C@@H](C)O | 834,739,095 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C@@H1][Branch1][C][C][O] |
CCN(C(=O)c1cc(F)ccc1C(F)(F)F)c1ccccc1C | 1,891,015,251 | [C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1][C] |
CN(C)CCN1CC[C@H](CNC(=O)Nc2ccc(C(C)(C)C)cc2)C1 | 1,889,657,409 | [C][N][Branch1][C][C][C][C][N][C][C][C@H1][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2] |
N=C(CC1CN(C(=O)c2cccc(Cl)c2Br)C1)NO | 2,267,967,339 | [N][=C][Branch2][Ring1][#Branch2][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Br][C][Ring1][=C][N][O] |
c1ccc(CN2C[C@H]3CCC[C@@]2(CN[C@H]2CC[C@H]4CO[C@H]2O4)C3)cc1 | 2,080,269,960 | [C][=C][C][=C][Branch2][Ring1][=C][C][N][C][C@H1][C][C][C][C@@][Ring1][#Branch1][Branch1][#C][C][N][C@H1][C][C][C@H1][C][O][C@H1][Ring1][#Branch1][O][Ring1][Branch1][C][Ring1][S][C][=C][Ring2][Ring1][=Branch2] |
CCN[C@@H](C=C1CCC1)C[C@H](CC(C)(C)C)NC(=O)OC(C)(C)C | 2,022,658,363 | [C][C][N][C@@H1][Branch1][Branch2][C][=C][C][C][C][Ring1][Ring2][C][C@H1][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@@H](CC(=N)N)N1CCC([C@@H]2CCOC2)CC1 | 2,004,387,085 | [C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][N][N][C][C][C][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][C][C][Ring1][O] |
CO[C@@H]1CN[C@H](COCCC=C(C)C)[C@H]1OC | 2,213,200,241 | [C][O][C@@H1][C][N][C@H1][Branch1][O][C][O][C][C][C][=C][Branch1][C][C][C][C@H1][Ring1][=N][O][C] |
COc1ccnc(CNCCN(C)C(=O)c2csc(C(C)C)n2)c1 | 1,713,645,922 | [C][O][C][=C][C][=N][C][Branch2][Ring1][O][C][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2][=C][Ring2][Ring1][=Branch1] |
CSC[C@@H](NC(=O)OC(C)(C)C)[C@H](O)c1nc(C(C)C)ns1 | 1,959,660,669 | [C][S][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][S][Ring1][Branch2] |
COc1cc(OC)cc([C@@H](N)CN2CC=CC2)c1 | 2,257,630,910 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][=N][C@@H1][Branch1][C][N][C][N][C][C][=C][C][Ring1][Branch1][=C][Ring1][S] |
C[C@@H](C(=O)NC[C@@H]1CN(CCCF)CCO1)c1ccc(Cl)s1 | 1,392,001,058 | [C][C@@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][Branch1][C][C][C][F][C][C][O][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1] |
CC(C)C#CC(=O)N1C[C@H](C)[C@H](NC(=O)C(=O)N2CCC(C)CC2)C1 | 1,072,052,782 | [C][C][Branch1][C][C][C][#C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][C] |
CCc1[nH]ccc1C(=O)NC[C@H](O)CNC(=O)Cn1ccnc1 | 1,533,248,645 | [C][C][C][NH1][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1] |
O=C1COC[C@H](C[C@@H]2CN(C(=O)CCC3CCC3)c3ccccc32)N1 | 367,725,147 | [O][=C][C][O][C][C@H1][Branch2][Ring1][=N][C][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P][N][Ring2][Ring1][Branch2] |
CC[C@@](C)(CN)CN(C)OCC(F)(F)F | 704,748,589 | [C][C][C@@][Branch1][C][C][Branch1][Ring1][C][N][C][N][Branch1][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F] |
C#CCCN1CCC[C@@H](NC(=O)[C@H]2CCc3cncn3C2)C1 | 1,007,709,423 | [C][#C][C][C][N][C][C][C][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@H1][C][C][C][=C][N][=C][N][Ring1][Branch1][C][Ring1][=Branch2][C][Ring2][Ring1][C] |
CCc1nccn1[C@@H](C)CC(=O)NC[C@H](C)NC(=O)C1(C)CCCC1 | 1,372,890,866 | [C][C][C][=N][C][=C][N][Ring1][Branch1][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1] |
CC(C)(CNC(=O)C[C@@](C)(N)C(F)F)C1CC1 | 1,970,095,178 | [C][C][Branch1][C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C@@][Branch1][C][C][Branch1][C][N][C][Branch1][C][F][F][C][C][C][Ring1][Ring1] |
CCNC(=O)N[C@@H](C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)/C=C/c2cc(C)on2)C1 | 1,779,438,133 | [C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@H1][O][C][C][C][C@@][Ring1][=Branch1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][/C][=C][/C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][Ring2][Ring1][=Branch1] |
C[C@@]1(Cn2c(C(=O)Nc3ccccn3)nnc2N2CCC[C@H](S(C)(=O)=O)C2)CCCO1 | 1,692,875,326 | [C][C@@][Branch2][Ring2][#Branch2][C][N][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][N][=C][Ring1][=C][N][C][C][C][C@H1][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][C][C][C][O][Ring2][Ring1][=C] |
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ZINC20 Dataset with SELFIES added. Any smile that could not be successfully converted was dropped from the dataset.
Every tranch was downloaded, this is not the ~1B example ML subset from https://files.docking.org/zinc20-ML/.
The dataset was entirely shuffled then split into 80%/10%/10% splits for train/val/test.
A file vocab.csv is in the root of the reposity that contains all of the SELFIES tokens found in the data, with [START], [STOP], and [PAD] added.
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