Models:
Joseph Gordon
joseph-gordon/
Uncertainty-Quantificatio
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[bc9e98]: / data / ADMET / cooked / distribution_valid.txt

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CC[C@@]3([H])OC(=O)[C@@](C)([H])[C@@]([H])(O[C@@]1([H])C[C@@](C)(OC)[C@@](O)([H])[C@@](C)([H])O1)[C@@](C)([H])[C@@]([H])(O[C@@]2([H])O[C@@](C)([H])C[C@@]([H])(N(C)C)[C@@]2(O)[H])[C@@](C)(C[C@@](C)([H])C(=O)[C@@](C)([H])[C@@](O)([H])[C@@]3(C)O)OC	0

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CC3(C)[S][C@@]1([H])N(C(=O)[C@@]1([H])NC(=O)[C@@](N)([H])C2=CC=CC=C2)[C@@]3([H])C(O)=O	0

CC(C)([H])[C@@]([Br])([H])C(=O)NC(N)=O	1

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CC[C@@](C)([H])[C@@]([H])(CC)C(N)=O	1

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OC[C@@](O)([H])[C@@]1([H])OC(=O)C(O)=C1O	1

NC(=O)[C@@]2([H])C1=CC=CC=C1CCC3=CC=CC=C23	1

CC(=O)N[C@@]([H])(CCC(N)=O)C(O)=O	1

NC(=O)OC1(CCCCC1)C#C	1

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C/C1=C/C(O)=C(C=N1)C(=O)N[C@@]([H])(C(=O)N[C@@]2([H])C(=O)N3C(=C(C[S][C@@]23[H])C[S]/C4=N/N=NN4C)C(O)=O)C5=C/C=C(/O)C=C5	0

N/C2=N/C=1N(CC[C@@](O)([H])CO)C=NC=1C(=O)N2	1

CC/C2=C/C=1C(=NCC(=O)N(C)C=1[S]2)C3=CC=C/C=C3/[Cl]	1

C[C@@](O)([H])CN1C=NC=2N(C)C(=O)N(C)C(=O)C1=2	1

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CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@]1([H])C2=CC=CC(=C2)N(=O)=O	0

CN(C)CCO[C@@]([H])(C1=CC=CC=C1)C2=CC=C/C=C2/C(C)(C)C	1

CNC(=O)O[C@@]2([H])OC(=O)[C@@]3([H])[C@@]1([H])C[C@@]([H])(C=C1)[C@@]23[H]	1

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CC/C2=C(/C)NC=3C[C@@]1([H])CCN(C)C[C@@]1([H])C(=O)C2=3	1

CCOC(=O)CCC(=O)O[C@@]1([H])[C@@]([H])(C[C@@](C)([H])O[C@@]1([H])O[C@@]3([H])[C@@](C)([H])[C@@]([H])(O[C@@]2([H])C[C@@](C)(OC)[C@@](O)([H])[C@@](C)([H])O2)[C@@](C)([H])C(=O)O[C@@]([H])(CC)[C@@](C)(O)[C@@](O)([H])[C@@](C)([H])C(=O)[C@@](C)([H])C[C@@]3(C)O)N(C)C	0

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CN1C[C@@]([H])(CC#N)C[C@@]2([H])C=4C=CC=C3NC=C(C[C@@]12[H])C3=4	1

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CC[S](=O)(=O)C(C)(C)[S](=O)(=O)CC	1

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CCC(=O)N(/C1=C/C=CC=C1)C2([H])CCN(CC2)CC/C3=C/C=CC=C3	1

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CN1CCN(CC1)C3=NC2=CC([F])=CC=C2NC=4[S]C(C)=CC3=4	1

CCN[C@@]1(CCCCC1=O)C2=CC=C[S]2	1

CC(C)([H])C[C@@](N)([H])C(=O)N[C@@]([H])(CCCN)C(=O)N[C@@]([H])(C(=O)N[C@@]([H])(CCCN)C(=O)N1CCC[C@@]1([H])C(=O)N[C@@]([H])(C/C2=C/C=CC=C2)C=O)C(C)(C)[H]	0

CO/C1=C/C(=CC(OC)=C1OC)C(=O)N2CCOCC2	1

CNC(=O)CCN4CCN(CC/C=C2/C1=CC=CC=C1[S]C3=C/C=C(/[Cl])C=C23)CC4	1

[Cl]/C3=C/C=C(/CO[C@@]([H])(CN1C=CN=C1)C2=C/C=C(/[Cl])C=C2[Cl])C([Cl])=C3	1

CN1CCN(CC1)C3=NC2=CC=CC=C2OC4=C/C=C(/[Cl])C=C34	1

CCC(C)(C)O	1

CO[C@@]2(NC(=O)[C@@]([H])(C(O)=O)C1=C/C=C(/O)C=C1)C(=O)N3C(=C(CO[C@@]23[H])C[S]/C4=N/N=NN4C)C(O)=O	0

CO/C2=C/C(=CC(C(=O)NC[C@@]1([H])CCCN1CC=C)=C2OC)[S](N)(=O)=O	1

CN1CCN(CC1)C3=NC2=CC=CC=C2CC4=NC(C)=NN34	1

O=C(N(/C1=C/N=CC=N1)C2([H])CCN(CC2)CC/C3=C/C=CC=C3)C4=CC=CO4	1

C/C1=N/C=C(/N(=O)=O)N1CCO	1

CC(N(C/C1=C/N=C(/C)N=C1N)C=O)=C(CCOC(=O)C2=CC=CC=C2)[S][S]C(CCOC(=O)C3=CC=CC=C3)=C(C)N(C/C4=C/N=C(/C)N=C4N)C=O	1

CN(C(=O)CNC(=O)[C@@](N)([H])CCCCN)C1=C/C=C(/[Cl])C=C1C(=O)C2=CC=CC=C2	1

CNC[C@@](O)([H])C1=C/C=C(/O)C(O)=C1	0

CN(C)CC/C1=C/NC2=CC=CC(O[P](O)(O)=O)=C12	1

CO/C4=C/C=CC=5C(=O)C3=C(O)C=2C[C@@](O)(C[C@@]([H])(O[C@@]1([H])C[C@@](N)([H])C[C@@](C)([H])O1)C=2C(O)=C3C(=O)C4=5)C(=O)CO	0

CN2C(=O)C/N=C(/C1=C/C=C/C=C1/[F])C=3C(C)=NN(C)C2=3	1

CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C2=CC=CC=C2	1

CC(C)(C)[C@@]5(O)CCN4C[C@@]2([H])C1=CC=CC=C1CCC3=CC=CC(=C23)[C@@]4([H])C5	1

NCC[C@@](O)([H])CN[C@@]2([H])C[C@@](N)([H])[C@@]([H])(O[C@@]1([H])O[C@@]([H])(CN)[C@@](O)([H])[C@@](O)([H])[C@@]1(O)[H])[C@@](O)([H])[C@@]2([H])O[C@@]3([H])O[C@@]([H])(CO)[C@@](O)([H])[C@@](N)([H])[C@@]3(O)[H]	0

COCC(=O)O[C@@]4(CCN(C)CCC/C2=N/C1=CC=CC=C1N2)CCC3=CC([F])=CC=C3[C@@]4([H])C(C)(C)[H]	0

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O/C1=C/C=C/C=C1/C(=O)O/C2=C/C=CC=C2	1

CN4CCC=3NC2=CC=C1[S]/C=C(/C)C1=C2C=3C4	1

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C[C@@]1([H])O[C@@]1([H])[P](O)(O)=O	1

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CO[C@@]1([H])C[C@@]([H])(O[C@@](C)([H])[C@@]1([H])OC(C)=O)O[C@@]4([H])[C@@](C)([H])[C@@]([H])(O[C@@]2([H])O[C@@](C)([H])C[C@@]([H])(N(C)C)[C@@]2([H])OC(C)=O)[C@@](C)([H])C[C@@]3(CO3)C(=O)[C@@](C)([H])[C@@]([H])(OC(C)=O)[C@@](C)([H])[C@@](C)([H])OC(=O)[C@@]4(C)[H]	0

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C=COC=C	1

CC[C@@]([H])(N1CCCC1=O)C(N)=O	1

C[C@@]4([H])C[C@@]3([H])[C@@]2([H])CCC1=CC(=O)C=C[C@@]1(C)[C@@]2([F])[C@@](O)([H])C[C@@]3(C)[C@@]4(C)C(=O)CO	1

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CO[C@@]3([H])O[C@@]2([H])O[C@@]4(CN1CCCCC1)[C@@](O)([H])C[C@@]([H])([C@@]2(C)[H])[C@@]34[H]	1

[Cl]/C3=C/C=C2N=C(C/N=C(/C1=C/C=C/C=C1/[Cl])C2=C3)NOCC=C	1

O[C@@]2(CCN(CCCC(=O)C1=C/C=C(/[F])C=C1)CC2)C3=CC=CC(=C3)C([F])([F])[F]	1

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CCOC(=O)O[C@@](C)([H])OC(=O)[C@@]3([H])N2C(=O)[C@@]([H])(N=CN1CCCCCC1)[C@@]2([H])[S]C3(C)C	0

[F]/C4=C/C=C3NC=2CCN(CC/C1=C/C=NC=C1)CC=2C3=C4	1

[F]/C1=C/C=C/C=C1/[C@@]23OCCN2CC(=O)NC4=C/C=C(/[Br])C=C34	1

CC(=O)O[C@@]([H])(C1=CC=CC=C1)[C@@]2([H])CCCCN2	1

[F]/C4=C/C=C3NC=2CCN(CCC/C1=C/C=CN=C1)CC=2C3=C4	1

CO[C@@]([H])(C(=O)N[C@@]1([H])C(=O)N2[C@@]1([H])[S]C(C)(C)[C@@]2([H])C(O)=O)C3=C/C=C(/[Cl])C([Cl])=C3	0

CCC(=O)N(/C1=C/C=CC=C1)[C@@]3(CCN(CC/C2=C/C=C[S]2)CC3)COC	1

CCOC(=O)NN[C@@](C)([H])C1=CC=CC=C1	1

CO[C@@]5([H])[C@@]([H])(C[C@@]4([H])CN3CCC1=C(NC2=CC=CC=C12)[C@@]3([H])C[C@@]4([H])[C@@]5([H])C(=O)OC)OC(=O)C6=CC(OC)=C(OC)C(OC)=C6	1

NC[C@@]2([H])CN(C/C1=C/C=CC=C1)C(=O)C2	1

CCN1/C=C(/C(O)=O)C(=O)C2=CC([F])=C(C=C12)N3CCNCC3	0

CN2CCCC3=CC=CC(OC[C@@]1([H])CNCCO1)=C23	1

CC=2N=C1C(C)=CC=CN1C(=O)C=2CCN3CC[C@@]([H])(CC3)C4=NOC5=CC([F])=CC=C45	1

CCCCOC[C@@]([H])(CN1C(=O)NC(=O)[C@@](CC)(C1=O)C2=CC=CC=C2)OC(N)=O	1

CC(=O)[C@@]14OC(C)(C)O[C@@]1([H])C[C@@]5([H])[C@@]3([H])CCC2=CC(=O)C=C[C@@]2(C)[C@@]3([F])[C@@](O)([H])C[C@@]45C	1

CN(C)[C@@]2([H])C(O)=C(C(=O)[C@@]3(O)C(O)=C1C(=O)C=4C(C[C@@]1([H])C[C@@]23[H])=C(C=CC=4O)N(=O)=O)C(N)=O	0

CN5C(=O)N(C)C=4N=CN(CCN1CCC([H])(CC1)C2=CNC3=CC=CC=C23)C=4C5=O	1

N[S](=O)(=O)C1=CC=C(C=C1)C(O)=O	1

CCCC(=O)O[C@@]3(CC[C@@]4([H])[C@@]2([H])C[C@@](C)([H])C1=CC(=O)CC[C@@]1(C)[C@@]2([H])[C@@](O)([H])C[C@@]34C)C(=O)COC(C)=O	1

CC=1C[S][C@@]2([H])N(C=1C(O)=O)C(=O)[C@@]2([H])NC(=O)[C@@](N)([H])C3=CCC=CC3	0

CO/C1=C/C=C/C=C1/N2CCN(CC2)CCC=3OC(=O)NC=3/C4=C/C=C(/[F])C=C4	1

CO/N=C(/C#N)[C@@]1([H])CN2CCC1([H])CC2	1

CO/C1=C/C=C(/C=C1/OC)[C@@](O)([H])CN2CCN(CC2)C([H])(C3=CC=CC=C3)C4=CC=CC=C4	1

CC5(C)[S][C@@]1([H])N(C(=O)[C@@]1([H])NC(=O)[C@@]([H])(NC(=O)C/C2=C/C=C(C=C2)C3=NCCCN3)C4=CC=CC=C4)[C@@]5([H])C(O)=O	0

C2CCN1N=NN=C1CC2	1

C/C1=C/C=C(C=C1)[C@@]3(O)CCN(CCCC(=O)C2=C/C=C(/[F])C=C2)CC3	1

CCCCCC[C@@](C)([H])NN	1

CC4(C)[S][C@@]1([H])N(C(=O)[C@@]1([H])NC(=O)[C@@]([H])(NC(=O)CNC(=N)C2=CC=NC=C2)C3=CC=CC=C3)[C@@]4([H])C(O)=O	0

C[C@@](O)([H])[C@@]1([H])C(=O)N2C(=C(C[C@@]12[H])[S]CCNC=N)C(O)=O	0

CC(N(C/C1=C/N=C(/C)N=C1N)C=O)=C(CCO[P](O)(O)=O)[S]C(=O)C2=CC=CC=C2	1

O[C@@]1([H])CCN(CC1)C2=CC=C(N=N2)C3=C/C=C(/[Cl])C=C3[Cl]	1

[Br]/C3=C/C=C2NC(=O)C/N=C(/C1=C/C=CC=N1)C2=C3	1

C[C@@]2([H])OC1=CC=CC=C1C[C@@]2([H])N(C)C	1

O=C(/C1=C/C=CC=N1)C=2C=NN3C(=CC=NC=23)C4=CC=NC=C4	1

[Cl]/C3=C/C=C2NC(=O)C/N=C(/C1=C/C=CC=C1)C2=C3	1

C[C@@]1([H])C[C@@]([H])(CC(C)(C)C1)OC(=O)[C@@]2([H])CCC(=O)N2	1

O=C1NCCN[C@@]1([H])C2=CC=C[S]2	1

CO/C1=C/C=C/C=C1/N4CCN(CCCCN2C(=O)[C@@]3([H])C(=O)N(C(=O)[C@@]([H])(C2=O)C3(C)C)C(C)(C)C)CC4	1

CC5(C)O[C@@]4([H])C[C@@]3([H])[C@@]2([H])CCC1=CC(=O)C=C[C@@]1(C)[C@@]2([F])[C@@](O)([H])C[C@@]3(C)[C@@]4(O5)C(=O)CO	1

O=C1CC[C@@](C(=O)N1)(C2=CC=CC=C2)[C@@]3([H])CCN(CC3)C/C=C/C4=C/C=CC=C4	1

CC[C@@]1(CCC(=O)NC1=O)C2=C/C=C(/N)C=C2	1

CC[C@@](O)([H])C(C[C@@](C)([H])N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2	1

CN(C)[C@@]2([H])C(O)=C(C(=O)[C@@]3(O)C(O)=C1C(=O)C=4C(C[C@@]1([H])C[C@@]23[H])=C/C=C(/N)C=4O)C(N)=O	0

CC(N(C/C1=C/N=C(/C)N=C1N)C=O)=C(CCO)[S][S]C[C@@]2([H])CCCO2	1

CCC[C@@]([H])(N1CCCC1)C(=O)C2=C/C=C(/C)C=C2	1

CN(C)CC(=O)N2C1=CC=CC=C1[S]C3=CC=CC=C23	1

CCC(=O)C4=CC=C3[S]C1=CC=CC=C1N(CCCN2CCN(CCO)CC2)C3=C4	1

C4OC3=C/C=C(/CN1CCN(CC1)C2=NC=CC=N2)C=C3O4	1