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chembl-2025-randomized-smiles-cleaned-explicit-hs

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train · 2.28M rows

smiles stringlengths 2 500
c1([H])c([H])c([H])c2N(C(C(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=O)([H])[H])C(=O)N(C(N(c2c1[H])C1(C([H])([H])C([H])([H])C(C(C1([H])[H])([H])[H])([H])[H])[H])=O)C(C(N(c1c(c(c(c([H])c1[H])[H])-c1nc(sc1[H])C([H])([H])[H])[H])[H])=O)([H])[H]
[H]C(N1C(C(N(C([H])(C1([H])[H])[H])C(/C([H])=C(/c1c([H])c([H])c(c([H])c1[H])C([H])([H])[H])[H])=O)([H])[H])([H])[H])(c1c(c([H])c(c([H])c1[H])Cl)[H])c1c(c([H])c([H])c(c1[H])[H])[H]
[H][C@@]12C(=NO[C@]1([H])[C@]1([H])O[C@@]2([H])[C@@]2([C@@]1([H])C(N(C2=O)c1c([H])c([H])c(c(c1[H])[H])C([H])([H])[H])=O)[H])c1c([H])c(c(c(c1Cl)[H])[H])[H]
[H]C([H])(C(=O)C([H])(C([H])([H])[C@](OC(=O)N([C@@]([H])(C([H])([H])c1c(c(c([H])c([H])c1[H])[H])[H])[C@@](C([H])(N(S(c1c([H])c(c(c(c1[H])[H])OC([H])([H])[H])[H])(=O)=O)C([H])([C@@]([H])(C([H])([H])[H])C(C([H])([H])[H])([H])[H])[H])[H])(O[H])[H])[H])(C([H])([H])[H])[H])[H])[H]
O=S(N(c1c([H])c(c(c([H])c1/C(=N/OC([H])(C([H])=C([H])[H])[H])C([H])([H])[H])Cl)[H])[H])(C(F)(F)F)=O
O=[N+]([O-])c1c([H])nn(c1C(N(c1c(c([H])c(-c2c(c(c([H])c([H])c2[H])[H])[H])c([H])c1[H])[H])[H])=O)C([H])([H])[H]
C(C([H])(C([H])([H])[H])OP(C([H])(c1c(c(c(-c2nc3c(c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c3c(n2)OC([H])([H])[H])[H])c(c1[H])[H])[H])[H])[H])(OC(C([H])([H])[H])([H])C([H])([H])[H])=O)([H])([H])[H]
S(c1c([H])c([H])c([H])c(c1[H])[H])(=O)(=O)N(C([H])(C([H])([H])C([H])([H])N([H])C([H])([H])C(C([H])(N(C([H])(c1c(c(c(c([H])c1[H])[H])[H])[H])[H])S(=O)(c1c([H])c(c(c(c1[H])[H])[H])[H])=O)[H])([H])[H])[H])C([H])(c1c([H])c([H])c(c(c1[H])[H])[H])[H]
[H]C(N([H])c1c2c(n(C([H])(C([H])(c3c([H])c(c(c([H])c3[H])[H])[H])Cl)[H])nc2[H])nc(n1)SC([H])([H])[H])([H])C(C([H])([H])[H])([H])[H]
[H]c1c(c(c(c([H])c1[H])[H])[H])C1([H])N=C(SC([H])(C([H])(C([H])([H])C2(OC(C(C([H])([H])O2)([H])[H])([H])[H])[H])[H])[H])N([H])C1(c1c([H])c([H])c([H])c(c1[H])[H])[H]
[H]c1c([H])c(c2c(oc(C([H])(N([H])c3c(nc(c(C([H])=C([H])[H])c3[H])C([H])([H])[H])O[H])[H])n2)c1Cl)Cl
[H]c1c(c([H])nc(c1[H])[H])C([H])([H])N([H])C(C1([H])C(N(C(C([H])([H])N1C(=O)N(C1(C([H])([H])C1([H])[H])[H])[H])([H])[H])C1([H])c2c(c(c(c([H])n2)Br)[H])C(C(c2c(c(Cl)c([H])c([H])c12)[H])([H])[H])([H])[H])([H])[H])=O
c1([H])c(c(c(c(c1[H])-c1c([H])c([H])c(c([H])c1[H])[H])[H])[H])C(n1nc(c2c(n(C([H])([H])[H])c3c2sc(c3[H])C([H])([H])[H])c1=O)[H])([H])[H]
N(=C(/c1c(c([H])c(c(c1[H])[H])OC([H])([H])C([H])(n1c([N+](=O)[O-])c(nc1C([H])([H])[H])[H])[H])[H])[H])\N([H])C(=O)c1c([H])c([H])c(c([H])c1[H])O[H]
o1c(c(c(c1C(N(c1c(c([H])c2c(OC(C(C([H])(O2)[H])([H])[H])([H])[H])c1[H])Cl)[H])=O)[H])[H])[H]
C([H])([H])([H])OC(C(C1(C([H])([H])C([H])([H])C([H])(N(C([H])(C(C([H])(SC([H])([H])[H])[H])([H])[H])[H])C1([H])[H])[H])C([H])(O[H])[H])([H])[H])([H])[H]
N([H])(/C(=C(/[H])C([H])([H])[H])C(=O)O[H])C(=O)C([H])([H])[H]
c1(c(C([H])([H])[H])c(c(c(c1[H])N(c1n2nc(C([H])([H])[H])nc2nc(c1[H])C([H])([H])[H])[H])C([H])([H])[H])[H])[H]
c1([H])c([H])c(c([H])c([H])c1C([H])([H])Sc1nc(n([H])c(n1)SC([H])([H])c1c(c([H])c(c(c1[H])[H])F)[H])=O)[H]
s1c(C([H])([H])[H])c(c(c1C(=O)N([H])C(C(OC(C(c1c([H])c(c(c([H])c1OC([H])([H])[H])OC([H])([H])[H])[H])=O)([H])[H])=O)([H])[H])[H])[H]
[H]c1nn(c(c1C(N1C([H])(c2c([H])c(c(n2C(C1([H])[H])([H])[H])[H])[H])[H])=O)C([H])([H])[H])-c1n([H])c(c2c([H])c(c(n2n1)[H])[H])=O
[H]C(C([H])(C([H])(C([H])(N(C([H])(C([H])([H])N(C([C@@]1(C([C@@]1([H])c1c([H])c([H])c([H])c([H])c1[H])([H])[H])[H])=O)c1c(c(c(-c2c(c(c([H])c([H])c2[H])[H])[H])c(c1[H])[H])[H])[H])[H])[H])[H])[H])C([H])([H])[H])([H])[H]
c1([H])c(c(c(Cl)c(C([H])(C(N(c2c(c([H])c(nn2)C([H])(C([H])(C(C([H])([H])c2sc(nn2)N(C(=O)C(c2c(Cl)c([H])c([H])c([H])c2[H])([H])[H])[H])([H])[H])[H])[H])[H])[H])=O)[H])c1[H])[H])[H]
c1([H])c2OC(C([H])=C([H])c2c(c(C(C(C([H])([H])[H])(C([H])([H])[H])[H])(n2c([H])nc(c2[H])[H])[H])c1[H])OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
O=S(N([H])[H])(=O)c1c(c(c([H])c([n+]1[O-])[H])[H])[H]
C(c1c([H])c([H])c([H])nc1[H])(=O)C1=C(O[H])C(N(C([H])([H])C([H])(c2c3c(c([H])c(c(c3[H])[H])[H])n(c2[H])[H])[H])C1([H])c1c(c([H])c(c(c1[H])[H])C(OC([H])(C([H])([H])[H])[H])=O)[H])=O
[H]c1c([H])c([H])nc(C(=O)N([H])c2c([H])c(Cl)c(N3C(=O)C(C4(C3([H])[H])C([H])([H])C(C([H])([H])C(C4([H])[H])([H])[H])([H])[H])([H])[H])c([H])c2[H])c1N([H])[H]
[H]N(c1c([H])c([H])c(c(C(O[H])=O)c1[H])O[H])C(=O)C(OC([H])([H])[H])([H])[H]
C([H])(N(S(c1c([H])c2c(c([H])c1[H])N(C(=O)C([H])([H])[H])C([H])([H])C(C2([H])[H])([H])[H])(=O)=O)C([H])([H])C(N([H])c1c(c(c([H])c([H])c1[H])[H])[H])=O)([H])[H]
[H]OC(=O)C([H])([H])c1c([H])c(c(c(c1[H])[H])-c1c(c(c(c2c1C([H])(N(C([H])([H])C2([H])[H])C(=O)OC([H])(c1c(c(nn1C([H])([H])[H])[H])[H])[H])[H])F)[H])[H])OC([H])(C([H])([H])[H])[H]
C1(n2c(nc(O[H])c(c2=O)[C@@]2(c3c(C([H])([H])C([H])(C2(C([H])([H])[H])[H])[H])c2c(c(c([H])c(c2[H])[H])[H])n3[H])[H])SC1([H])[H])([H])[H]
O(c1c(c([H])c(C(C(C([H])([H])Sc2nc(C(C([H])([H])[H])(c3c(Cl)c([H])c([H])c([H])c3Cl)[H])c(c(n2[H])=O)C([H])([H])[H])([H])[H])([H])[H])c(c1[H])[H])[H])C([H])([H])[H]
C(/C(c1c(c(c([H])c(c1[H])F)[H])[H])=C(\[H])c1c(c(c(OC(c2c(c([H])c(C(=O)O[H])c(c2[H])[H])[H])([H])[H])c(Br)c1[H])[H])[H])#N
[H]C([H])([H])[C@]1([H])[C@]2([H])C(c3c([H])c(c(N([H])[H])c(c3[C@@]1(C([H])([H])C([H])([H])N2C([H])([H])c1c([H])c([H])c(c(c1[H])[H])[H])C([H])([H])[H])[H])[H])([H])[H]
[H]c1c([H])c(OC(C([H])([H])N2C([H])(C(C(C([H])(C2([H])[H])[H])([H])[H])([H])[H])[H])([H])[H])c(c([H])c1C([C@]1(c2c(c([H])c(O[H])c(c2S[C@]1([H])c1c([H])c([H])c(O[H])c([H])c1[H])[H])[H])[H])=O)[H]
[H]c1c(c(=O)c(c2c([H])c([H])c(Oc3c(c(c(F)c(c3[H])[H])[H])F)nn21)-c1c(F)c([H])c([H])c(c1[H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])[H])[H]
c1([H])c(F)c(c([H])c(c1[H])C(N(C(C([H])(C([H])(N(c1nc([H])c([H])c(c1[H])-c1c(n(-c2c([H])c([H])c(c([H])c2[H])[H])nc1-c1c([H])c(OC([H])([H])[H])c([H])c([H])c1[H])[H])[H])[H])[H])([H])[H])[H])=O)[H]
[H]C(O[H])(C(O[H])=O)C([H])(C(=O)O[H])O[H].c1(C([H])([H])[H])c2c(n(c(n2)-c2c(C([H])([H])[H])nc(nc2[H])N(C([H])(C([H])(C(C2(C([H])(C([H])(N(C([H])([H])[H])C([H])(C2([H])[H])[H])[H])[H])[H])([H])[H])[H])[H])[H])[H])c([H])c(C([H])([H])[H])c1[H].c1(nc2c(c([H])c(c([H])c2C([H])([H])[H])C([H])([H])[H])n1[H])-c1c(nc(N([H])C([H])(C([H])([H])C(C2(C([H])([H])C([H])(N(C([H])([H])C2([H])[H])C([H])([H])[H])[H])[H])([H])[H])[H])nc1C([H])([H])[H])[H]
[H]c1c(C(F)(F)F)c([H])c2c(n([H])c(-c3c(c([H])c(s3)-c3c([H])c(c(c(c3[H])C([H])([H])N3C(C([H])(C([H])(C3([H])[H])[H])[H])(C([H])([H])N([H])[H])[H])[H])[H])[H])n2)c1[H]
c1(C([H])([H])Oc2c([H])c(c([H])c([H])c2[H])C(N([H])C([H])([H])C([H])([H])C(OC([H])([H])[H])=O)=O)c(c(c2c([H])c([H])c([H])c(c2n1)[H])[H])[H]
c12c(nc(N(C([H])(c3c([H])c(c([H])c(c3[H])[H])C([H])([H])[H])[H])[H])n1C([H])([H])[H])c([H])nc(N([H])c1c([H])c(O[H])c(c([H])c1[H])[H])c2[H]
c1([H])c([H])c([H])c(c(c1-n1c(c(C(c2c(n([H])c3c([H])c(c([H])c(c32)[H])[H])[H])(c2c([H])n(c3c2c(c([H])c(c3[H])[H])[H])[H])[H])nn1)[H])[H])[H]
c12c(c([H])c3C(N(C(C(n32)([H])[H])([H])[H])c2c(c(c(c(-c3c(c(c(n(c3[H])C([H])([H])[H])=O)N(c3c(c(nn3[H])C([H])([H])[H])[H])[H])[H])c2C([H])(O[H])[H])[H])F)[H])=O)C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H]
c1(c(c(c([H])c([H])c1[H])[H])[H])N1C(N2N(C1=S)C([H])(C([H])([H])C2([H])[H])[H])(c1c([H])c(c(c(c1[H])[H])Br)[H])[H]
O=C(N([C@]1([H])C([H])([H])C(C(N(C(=O)C(N(C([C@@]2(N(C(=O)[C@](N(C1=O)[H])([H])C(c1c(c([H])c3c([H])c([H])c([H])c(c3c1[H])[H])[H])([H])[H])C(C(C2([H])[H])([H])[H])([H])[H])[H])=O)[H])([H])[H])[H])([H])[H])([H])[H])[H])[C@@](N([H])C(=O)[H])(C([H])(c1c(c([H])c(O[H])c([H])c1C([H])([H])[H])C([H])([H])[H])[H])[H]
c1(nc(c(C#N)c(c1-c1c(c([H])c(c(c1[H])OC([H])([H])[H])OC([H])([H])[H])[H])-c1c([H])c2c(n([H])c([H])c2[H])c([H])c1[H])[H])[H]
O([H])C12[C@]3([C@](O[H])(C([H])([H])C4(C([H])(C(C([H])([H])C5([C@]4(C([H])([H])[H])C([H])(c4c(nc6c(n4)C(C4([C@@](C7([H])C(C([H])([H])C4([H])[H])([H])C4([C@](C8([H])C([H])(C4([H])[H])OC4(OC(C([H])([H])[H])(C(C4([H])[H])([H])[H])C([H])([H])[H])[C@]8(C([H])([H])[H])[H])(C([H])([H])[H])C(C7([H])[H])=O)[H])(C6([H])[H])C([H])([H])[H])[H])([H])[H])C5([H])[H])[H])[H])=O)C3=C([H])C1(O[C@@]1(OC([C@](C([H])(C1([H])[H])[H])(O[H])C([H])([H])[H])([H])[H])[C@]2(C([H])([H])[H])[H])[H])[H])[H])C([H])([H])[H]
C1([H])([H])N(C([H])([H])C(OC1([H])[H])([H])[H])S(=O)(c1c([H])c([H])c([H])c(c1[H])C(N(/N=C(\[H])c1c(OC([H])([H])C(=O)O[H])c(c([H])c([H])c1[H])[H])[H])=O)=O
N#Cc1c(C#N)c([H])c(c([H])c1[H])Oc1c([H])c(c(c(c1[H])[H])[H])[H]
[H]c1c(c([H])c([H])c(c1[H])-c1nc(c(C([H])(/N=C(/S[H])N2C([H])(C([H])([H])N(c3c(C#N)c([H])nc4c([H])c(c(OC([H])([H])[H])c(c34)[H])OC(C([H])(C([H])([H])N3C([H])(C([H])([H])C([H])([H])C(C3([H])[H])([H])[H])[H])[H])([H])[H])C([H])(C2([H])[H])[H])[H])[H])c([H])c1[H])[H])[H]
c1([H])c(c(c(c(OC(C(O[H])([H])C([H])(/N=c2\sc3c(n2C([H])([H])C(O[H])([H])C([H])([H])Oc2c([H])c(c([H])c([H])c2[H])[H])c([H])c(c([H])c3[H])[H])[H])([H])[H])c1[H])[H])[H])[H]
N1(C([H])(C(N(C([H])(C1([H])[H])[H])c1c(c(c([H])c(c1[H])[H])[H])[H])([H])[H])[H])C(C(C([H])([H])C(C([H])([H])N1C(C([H])(N(C([H])(c2c([H])c([H])c(Cl)c(c2[H])[H])[H])C([H])(C1([H])[H])[H])[H])([H])[H])([H])[H])([H])[H])=O
C(C1(C([H])([H])c2c(c(c(OC([H])([H])[H])c(c2[H])[H])[H])N2C([H])([H])C(N(c3c(c(c(F)c(c3[H])[H])[H])[H])C(C21[H])([H])[H])([H])[H])[H])(N(C1([H])C(C([H])(C([H])([H])C([H])(C1([H])[H])[H])[H])([H])[H])[H])=O
[H]C(N(/C(N([H])[H])=N/C(C(C(C(C(C(C([H])([H])C([H])(C([H])(C(=O)/N=C(\N([H])[H])N(C([H])(C([H])(C([H])([H])c1nc(n(c1[H])[H])[H])[H])[H])[H])[H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])=O)[H])(C([H])([H])C([H])(c1c(n([H])c(n1)[H])[H])[H])[H]
C1([H])([H])SC([H])([H])C([H])(N([H])C1([H])[H])[H]
c1([H])c(Sc2c(c([H])c([H])c([H])c2C([H])([H])N(C([H])([H])[H])C([H])([H])[H])[H])c(c(c(C([H])([H])O[H])c1[H])[H])N([H])[H]
[H]C(N(C([H])([H])[H])C([H])([H])[H])(C(Oc1c([H])c(c(c([H])c1[H])-c1nc(c(n1[H])-c1c(c([H])nc([H])c1[H])[H])-c1c([H])c2c(c(c1[H])[H])c(c(c(n2[H])=O)[H])[H])[H])([H])[H])[H]
c1(c(c([H])c(c([H])c1[H])[H])C([H])(C(C([H])([H])N1C(C(N(C(=O)c2c(c(c([H])nc2[H])[H])[H])C(C1([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])[H])[H]
C(C([H])([H])[H])(C([H])([H])[H])([Si](C([H])([H])[H])(C([H])([H])[H])Oc1c(c2c(c(c([H])c(o2)=O)[H])c([H])c1[H])[H])C([H])([H])[H]
c1(c([H])c([H])c(c([H])c1[H])[H])-c1c(n([H])c(n2c1OC(C([H])(Br)[H])([H])C2([H])[H])=O)=O
c1(c(c([H])c2c(c1[H])OC1(C32N=C(N([H])[H])N(C3=O)C([H])([H])[H])C(C([H])([H])C(OC([H])([H])[H])([H])C([H])(C1([H])[H])[H])([H])[H])OC(C1([H])C([H])(C1([H])[H])[H])([H])[H])[H]
[H]N(C1([H])C([H])(C1([H])[H])[H])C(c1c([H])c(c(c([H])c1[H])N([H])c1nc(c2c([H])c(n([H])c2n1)[H])Oc1c(c(c(c2C([H])([H])C([H])([H])C(c12)=O)[H])[H])[H])OC([H])([H])[H])=O
[H]C1([H])C([H])(N(c2c([H])c(c(c(c2[H])[H])F)[H])C([H])(C([H])(N1C(C(N([H])c1nc2C([H])(C([H])(C([H])(C([H])([H])[H])C([H])(c2s1)[H])[H])[H])=O)([H])[H])[H])[H])[H]
c1([H])nc(-c2nc([H])c(c([H])c2[H])[H])c(c([H])c1-c1c([H])c(c(c([H])n1)[H])[H])[H]
[H]C([C@](N1C([H])([H])C([H])([H])[C@](OC([H])(c2c(c([H])c(c([H])c2[H])[H])[H])[H])([H])C(C(C1=O)([H])[H])([H])[H])(C([H])([H])N=[N+]=[N-])[H])(c1c([H])c(c([H])c(c1[H])[H])[H])[H]
[H]C([H])(C([H])(C([H])([H])[H])[H])C([H])(N(C([H])([H])[H])C1c2c3c(N=1)c([H])c(c([H])c3c([H])c(c2[H])[H])[H])[H]
[H]C(C(C([H])([H])[H])(C([H])([H])[H])c1c(c(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c([H])c(c1[H])/C(=C1\N=C(SC1=O)SC([H])(C([H])([H])[H])[H])[H])O[H])([H])[H]
n1c2c(n([H])c(C([H])([H])[H])nc2c(n1-c1c(c(c(c([H])c1[H])OC([H])([H])[H])[H])[H])[H])=O
[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C(=N1)N(c1c2c(C([H])(C([H])([H])C2([H])[H])[H])c([H])c(c1[H])[H])[H]
FC(F)(c1nnc2n1C([H])(C(N(C2([H])[H])C(=O)C([H])([C@@](N([H])[H])([H])C([H])(c1c([H])c(F)c(F)c([H])c1F)[H])[H])([H])[H])[H])F
O(C(=O)C1=C(C([H])([H])[H])N(C(=O)N(C1(c1c(n(-c2c(c(c(c(c2[H])[H])[H])[H])[H])nc1-c1c(c([H])c(Cl)c([H])c1[H])[H])[H])[H])[H])[H])C(C([H])([H])[H])([H])[H]
c1(c(c([H])c(c(c1[H])[H])[N+](=O)[O-])[H])-c1c(c(n([H])n1)[H])C1(N(c2c(C(N1[H])=O)c([H])c(c([H])c2C([H])([H])[H])Cl)[H])[H]
C1(C(C(Br)([H])[H])=C(C([H])(Br)[H])C(=O)c2c(c([H])c([H])c(c12)[H])[H])=O
[H]C([H])([H])C1(Oc2c(c3c(c(c2[H])OC([H])([H])C(=O)N([H])C([H])([H])c2c([H])c(c([H])c(c2[H])[H])[H])c(C([H])([H])[H])c([H])c(o3)=O)C([H])(C1([H])[H])[H])C([H])([H])[H]
O=C(N([H])c1c([H])c([H])c(-c2n(c3c(c([H])c(c([H])c3n2)F)[H])[H])c(c1[H])[H])N(c1c(c(c(c([H])c1[H])-c1n(c2c(c([H])c(c(c2n1)[H])F)[H])[H])[H])[H])[H]
[H]C1(C([H])([H])C([H])(C(N(C1([H])[H])C(SC(N1C([H])(C([H])(C(C([H])(C1([H])[H])[H])([H])[H])[H])[H])=S)=S)([H])[H])[H])[H]
C1(C([H])([C@@]2(C([H])([H])[H])C(C(c3c2nn([H])c3C(=O)N([H])C([H])([H])[H])([H])[H])([H])C2(C1(c1c(c(c(O[H])c(c1C(C2([H])[H])([H])[H])[H])[H])[H])[H])[H])[H])([H])[H]
[H]c1c(C(=O)N([H])[H])c(c(C(N(c2nc([H])nc3c(C(=O)N([H])[H])c([H])c([H])c([H])c23)[H])([H])[H])c([H])c1[H])[H]
c1(c(F)c([H])c(c(c1[H])N([H])C(=O)N(c1nc(c(Cl)c([H])c1[H])[H])[H])[H])[H]
[C@]1([C@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])C1=C([H])[H])[C@@](C([H])([H])[H])(C([H])([H])C([H])(C2([H])[H])[H])C(=O)O[H])([H])C([H])([H])C([H])([H])c1c([H])oc([H])c1[H]
C([H])(C([H])([H])N(C(C(N(S(c1c([H])c([H])c(c([H])c1[H])[H])(=O)=O)c1c([H])c(c([H])c(c1[H])[H])[H])([H])[H])=O)[H])(Sc1sc2c([H])c(c([H])c([H])c2n1)[H])[H]
[H]C1(C(N(C(C([H])([H])OC(=O)C(C([H])(c2nc(c3c([H])c([H])c([H])c([H])c3n2)O[H])[H])([H])[H])=O)C([H])([H])[H])([H])C(C([H])([H])S1(=O)=O)([H])[H])[H]
C1([H])([H])OC([H])(C([H])([H])N(C([H])([H])c2c(-c3c(c(c(c(c3[H])[H])-c3c(c([H])c(c([H])c3[H])[H])[H])[H])[H])nn([H])c2[H])[H])C(C([H])([H])C1([H])[H])([H])[H]
c1(c2n([H])c(c(c2c(c(c1[H])[H])[H])[H])C(=C1C(N([H])C(N(C1=O)[H])=S)=O)[H])[H]
[H]C(N(C(c1c([H])c(c([H])c(C([H])(C([H])(c2c(n([H])c(=O)n([H])c2C(O[H])=O)=O)[H])[H])c1[H])[H])=O)[H])([H])[H].[H]N(C([H])([H])C(O[H])([H])[H])[H]
c1(I)c(C(=O)N(C([H])(C([H])(C(=O)O[H])[H])[H])c2c(c(c([H])c([H])c2[H])[H])[H])c(c(c(c1N([H])[H])I)[H])I
[H]C([H])(c1c(c(c([H])c(c1-c1c(C(N([H])[C@](C(OC(C([H])([H])C([H])([H])[H])(C([H])([H])C(C([H])([H])C([H])([H])[H])([H])[H])[H])=O)(C([H])([H])C([H])(SC([H])([H])[H])[H])[H])=O)c(c(c(C([H])(N([H])C([H])([H])c2c([H])n(c(n2)[H])[H])[H])c1[H])[H])[H])[H])[H])[H])[H]
c1(c(C([H])([C@@](N([H])C(=O)OC([H])([H])c2c([H])c(c(c(c2[H])[H])[H])[H])([H])C(N([H])C(C(=O)C([H])([H])F)([H])C([H])([H])[H])=O)[H])c(c(c([H])c1[H])[H])[H])[H]
[H]c1c([H])c2n(c([H])c1C(N(C(C([H])([H])[H])([H])[H])C([H])(c1nc(c(c(c1[H])[H])[H])[H])[H])=O)c(c(n2)-c1c(c(c(c(c1[H])[H])F)[H])[H])[H]
[H]N([H])C(=O)c1c(c(c2N(C([H])(C([H])(C([H])([H])c2c1[H])[H])[H])c1c(c(c(c(c1[H])F)C(N(C1([H])C([H])([H])c2c([H])c(c(c([H])c2C1([H])[H])[H])[H])[H])([H])[H])[H])[H])[H])[H]
[H]C1([H])C([H])([H])N(C(C1([H])[H])([H])[H])C([H])(C([H])([H])C(N([H])c1c([H])c2nc3c(c(c2c(c1[H])[H])N(C([H])(C([H])([H])C(N(C([H])([H])[H])C([H])([H])[H])([H])[H])[H])[H])c([H])c(c(c3[H])N([H])C(C(C(N1C([H])([H])C(C([H])([H])C1([H])[H])([H])[H])([H])[H])([H])[H])=O)[H])=O)[H]
c12c(c(c([H])c([H])c2C([H])(c2c-1nc(c(c2-c1c([H])c([H])c(c(c1O[H])[H])[H])[H])-c1c([H])c(c([H])c([H])c1[H])F)[H])O[H])[H]
[H]C(N([H])C(C(N(C(/C(=C(/c1c(c([H])c([H])c2c1c(c([H])c(c2[H])[H])[H])[H])[H])[H])=O)C([H])([H])[H])([H])[H])=O)(c1c(c(nc([H])c1[H])[H])[H])[H]
[H]C([H])(C(C([H])([H])[H])(C([H])([H])[H])C(N([H])C([H])(c1c(oc(-c2c(c([H])c(OC([H])(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[H])c([H])c2[H])[H])n1)[H])[H])([H])[H])[H]
c1(c(c2n(c3c(-c4c([H])c([H])c(C([H])([H])[H])c([H])c4N(S(=O)(C([H])([H])[H])=O)[H])c(c(c([H])c3c2c([H])c1[H])[H])[H])[H])[H])[H]
[H]c1c([H])c(c(c2c1c(-c1c([H])c(c(c([H])c1[H])C([H])([H])[H])[H])nnc2OC([H])([H])c1c([H])c(c([H])nc1[H])[H])[H])[H]
c1(c(nc2c(c1[H])nc(c1c(nc(n12)C(C([H])([H])C([H])([H])C(C([H])([H])[H])([H])[H])([H])[H])C([H])([H])[H])C([H])([H])[H])OC([H])([H])[H])[H]
c1(=O)on(c(n1)C([H])([H])C(N([H])S(C1(C([H])([H])C1([H])[H])[H])(=O)=O)([H])[H])[H]
[H]C1([H])C([H])(N(C([H])(C([H])([H])C(O[H])=O)[H])C(C([H])([H])C21C([H])(C([H])(C([H])(C(N1C([H])(C([H])([H])N(c3c(c([H])nc([H])c3[H])[H])C([H])([H])C1([H])[H])[H])=O)C(C2([H])[H])([H])[H])[H])[H])([H])[H])[H]
n1c2n(-c3c([H])c(C([H])([H])[H])c(c([H])c3[H])[H])nc(c2c(N([H])C([H])([H])c2c([H])c(c(c(c2[H])[H])[H])[H])nc1[H])[H]

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MolEncoder: MLM for Molecules

Collection

Collection for the paper "MolEncoder: Towards Optimal Masked Language Modeling for Molecules". • 7 items • Updated Aug 16