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

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NC1CCN(C1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1Cl)C(O)=O	1

FC1=CC=C(C=C1)C(N1CCN(CC1)C1=NC(NCC=C)=NC(NCC=C)=N1)C1=CC=C(F)C=C1	1

COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C	0

ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1	1

CCN(CC)C1=CC(C)=NC2=NC=NN12	1

C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(C1=CC=CC=C1)C1=CC=CC=C1	1

CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1	1

OC1=CC=C2C(OC3=CC(O)=CC=C3C22OC(=O)C3=C2C=CC=C3)=C1	1

[O-]C(=O)C1=C(CS[C@]2([H])[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\C3=CSC(N)=N3)C(=O)N12)C[N+]1=CC=CC=C1	0

COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1	1

CC(C)N=C1C=C2N(C3=CC=C(Cl)C=C3)C3=C(C=CC=C3)N=C2C=C1NC1=CC=C(Cl)C=C1	1

COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2	1

NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1	1

CN1C2=C(C3=CC=CC=C13)C(=O)N(CC1=C(C)NC=N1)CC2	1

CCC1=C(C)CN(C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)N[C@H]2CC[C@H](C)CC2)C1=O	1

C1C(C2=NCCN2)C1(C1=CC=CC=C1)C1=CC=CC=C1	1

FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1	1

CCOC(=O)C1(CCN(CCC(O)C2=CC=CC=C2)CC1)C1=CC=CC=C1	0

CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1	0

CN(C)CCN(CC1=CC=CS1)C1=NC=CC=C1	0

CN1C2=C(NC=N2)C(=O)N(C)C1=O	1

[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2	1

ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1	1

CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1	1

CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1	1

NC1=NC(F)=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	1

CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2	1

COC1=CC(OC)=C(C(=O)CCCN2CCCC2)C(OC)=C1	1

C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O	1

[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	1

OC[C@@H]1O[C@@](O)(CO)[C@H](O)[C@H]1O	1

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

CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(OC(=O)N3CCC(CC3)N3CCCCC3)C=C12	0

[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2	1

CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O	0

ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2	0

CN(CCCCCCN(C)C(=O)OC1=C[N+](C)=CC=C1)C(=O)OC1=C[N+](C)=CC=C1	0

[H][C@]1([C@@H](C)O)C(=O)N2C(C(O)=O)=C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)[C@H](C)[C@]12[H]	0

COCCOC1=CC2=C(C=C1OCCOC)C(NC1=CC(=CC=C1)C#C)=NC=N2	1

CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1	1

NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1	1

CC(N)C(=O)NC1=C(C)C=CC=C1C	1

OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1	1

CC(S)C(=O)NCC(O)=O	1

FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12	1

NC[C@H](O)C1=CC(O)=C(O)C=C1	0

[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H](N)CC1=CC=CC=C1)[C@@H](C)O	0

NC1=NC(=O)C2=C(N1)N(COCCO)C=N2	0

COC1=CC2=NNN=C2C=C1C(=O)NCC1CCCN1CC=C	1

CC(C)(C)NCC(O)COC1=CC=C(NC(=O)NC2CCCCC2)C=C1	1

CN1C=NC(=C1SC1=NC=NC2=C1NC=N2)[N+]([O-])=O	1

CC[N+](C)(C)C(C)CC(C1=CC=CC=C1)C1=CC=CC=C1	0

COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O	1

CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1	1

CC(C)N1C(=O)N=C(C2=CC=CC=C2)C2=CC=C(C)C=C12	0

[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(=O)C1=CNC3=CC=CC=C13)N2C	1

COC1=CC2=C(NC=C2CCNC(C)=O)C=C1	0

CC1=C(SC=C1)C(=CCCN1CCC[C@H](C1)C(O)=O)C1=C(C)C=CS1	1

CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1	1

CC(C)(SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C	0

CCP(CC)(CC)=[Au]S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	0

CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2	1

CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1	1

CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1	1

COC(=O)C(C1CCCCN1)C1=CC=CC=C1	0

COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC	1

NC1=NC2=C(S1)C=C(OC(F)(F)F)C=C2	1

N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O	1

COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1	1

CC(C)(C)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1	0

OC(=O)CC1(CC1)CS[C@H](CCC1=CC=CC=C1C(O)(C)C)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1	1

[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1	1

CC1=C(C(=NO1)C1=CC=CC=C1)C1=CC=C(C=C1)S(N)(=O)=O	1

CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1	1

NCC(CC(O)=O)C1=CC=C(Cl)C=C1	1

OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1	1

CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	1

CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12	1

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

CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1	1

CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12	1

CCCC1=NN(C)C2=C1N=C(NC2=O)C1=CC(=CC=C1OCC)S(=O)(=O)N1CCN(C)CC1	1

CS(=O)(=O)C1=CC=C(C=C1)C1=C(C(=O)OC1)C1=CC=CC=C1	1

CCOC(=O)C1=C2CN(C)C(=O)C3=C(C=CC(F)=C3)N2C=N1	1

CN(C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C	0

CN(C)C(=O)OC1=C[N+](C)=CC=C1	0

[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	1

CN(C)CC(OC1=CC=CC=C1)OC1=CC=CC=C1	1

O.O.O.N[C@@H]1CN(CC11CC1)C1=C(F)C=C2C(=O)C(=CN([C@@H]3C[C@@H]3F)C2=C1Cl)C(O)=O.N[C@@H]1CN(CC11CC1)C1=C(F)C=C2C(=O)C(=CN([C@@H]3C[C@@H]3F)C2=C1Cl)C(O)=O	1

NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	0

CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1	1

[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C	1

[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1	1

[H][C@]12SCC(CSC3=NN=C(C)S3)=C(N1C(=O)[C@H]2NC(=O)CN1C=NN=N1)C(O)=O	1

CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC	1

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

[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C	1

[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O	0

CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N(CC(O)=O)C1CC2=C(C1)C=CC=C2	1

COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2	1

COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O	0

[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CCCCC1)[N+]1(C)CCCCC1	0

CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O	1

COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1	1

CCOC1=CC=C(NC(C)=O)C=C1	1

CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1	1

CC1=C(CCCl)SC=N1	1

OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F	1

CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1	1

CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O	1

NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1	1

OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1	1

CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O	1

[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=C(C=C3OCOC3=C1)[C@H]2O[C@]1([H])O[C@]2([H])CO[C@H](O[C@@]2([H])[C@H](O)[C@H]1O)C1=CC=CS1	1

CN1C2=CC=CC=C2C(NCCCCCCC(O)=O)C2=C(C=C(Cl)C=C2)S1(=O)=O	1

COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC	1

OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12	1

[H][C@]12SCC(CSC3=NC(=O)C(=O)NN3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O	0

NNC(=O)C1=CC=NC=C1	1

CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1	0

CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1	1

[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1	1

CCO	1

CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1	1

CC1=C2C3=C(C)C=C(O)C4=C3C3=C5C2=C(C(O)=C1)C(=O)C1=C5C(=C(O)C=C1O)C1=C(O)C=C(O)C(C4=O)=C31	0

CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1	1

[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=C(Cl)C=CC=C1Cl)C(O)=O	1

NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](CO)O3)C2=NC(Cl)=N1	1