ZINC 12

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ABCG2_HUMAN	Q9UNQ0	ATP-binding Cassette Sub-family G Member 2, Human	210	0.27	Binding ≤ 1μM
ABCG2_HUMAN	Q9UNQ0	ATP-binding Cassette Sub-family G Member 2, Human	210	0.27	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.58	8.76	-13.86	2	8	0	101	469.582	8	↓ MOL2 SDF SMILES Flexibase

53298138

Analogs

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Popular Name: dihydroxy-bis(methylsulfanyl)BLAHtetrone dihydroxy-bis(methylsulfanyl)BLA…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.17	3.8	-14.54	2	8	0	115	452.554	2	↓ MOL2 SDF SMILES Flexibase

53298140

Analogs

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Popular Name: dihydroxy-bis(methylsulfanyl)BLAHtetrone dihydroxy-bis(methylsulfanyl)BLA…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.17	2.63	-17.52	2	8	0	115	452.554	2	↓ MOL2 SDF SMILES Flexibase

53298143

Analogs

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Popular Name: dihydroxy-bis(methylsulfanyl)BLAHtetrone dihydroxy-bis(methylsulfanyl)BLA…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.17	2.91	-15.05	2	8	0	115	452.554	2	↓ MOL2 SDF SMILES Flexibase

53298146

Analogs

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Popular Name: dihydroxy-bis(methylsulfanyl)BLAHtetrone dihydroxy-bis(methylsulfanyl)BLA…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.17	3.02	-14.75	2	8	0	115	452.554	2	↓ MOL2 SDF SMILES Flexibase

53299074

Analogs

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Popular Name: (3R)-5-butyl-3-(cyclohexylmethyl)-9-[2-(4-phenoxyphenyl)ethyl]-2,5,9-triazaspiro[5.5]undecane-1,4-di (3R)-5-butyl-3-(cyclohexylmethyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.85	15.93	-54.56	2	6	1	63	532.749	10	↓ MOL2 SDF SMILES Flexibase

53312507

Analogs

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Popular Name: (3R)-5-butyl-3-(cyclohexylmethyl)-9-[(5-methyl-2-phenyl-oxazol-4-yl)methyl]-2,5,9-triazaspiro[5.5]un (3R)-5-butyl-3-(cyclohexylmethyl…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CCR5-1-E	C-C Chemokine Receptor Type 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	450	0.24	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CCR5_HUMAN	P51681	C-C Chemokine Receptor Type 5, Human	450	0.24	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.36	11.43	-43.29	2	7	1	80	507.699	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.36	9.19	-10.11	1	7	0	79	506.691	8	↓ MOL2 SDF SMILES Flexibase

53312511

Analogs

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Popular Name: (3R)-9-[(4-benzoylphenyl)methyl]-5-butyl-3-(cyclohexylmethyl)-2,5,9-triazaspiro[5.5]undecane-1,4-dio (3R)-9-[(4-benzoylphenyl)methyl]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.14	13.43	-11.28	1	6	0	70	529.725	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.14	15.69	-54.45	2	6	1	71	530.733	9	↓ MOL2 SDF SMILES Flexibase

53313940

Analogs

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Popular Name: (3R)-5-butyl-3-(cyclohexylmethyl)-9-[[4-(4-hydroxyphenoxy)phenyl]methyl]-2,5,9-triazaspiro[5.5]undec (3R)-5-butyl-3-(cyclohexylmethyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.96	12.43	-48.46	3	7	1	83	534.721	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.96	10.15	-9.14	2	7	0	82	533.713	9	↓ MOL2 SDF SMILES Flexibase

21526891

Analogs

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Popular Name: (8aR)-2-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazi (8aR)-2-[[4-(4-ethylpiperazine-1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.10	8.5	-50.67	1	7	1	65	385.488	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.10	6.23	-14.37	0	7	0	64	384.48	4	↓ MOL2 SDF SMILES Flexibase

21526893

Analogs

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Popular Name: (8aS)-2-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazi (8aS)-2-[[4-(4-ethylpiperazine-1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.10	8.46	-48.96	1	7	1	65	385.488	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.10	6.2	-15.22	0	7	0	64	384.48	4	↓ MOL2 SDF SMILES Flexibase

21526894

Analogs

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Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[(3-chlorophenyl)met 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.91	8.6	-15.12	1	6	0	70	411.889	5	↓ MOL2 SDF SMILES Flexibase

21526897

Analogs

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Popular Name: 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[(3-chlorophenyl)met 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.91	8.59	-16.56	1	6	0	70	411.889	5	↓ MOL2 SDF SMILES Flexibase

21526900

Analogs

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Popular Name: dimethyl dimethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.82	9.26	-21.66	1	10	0	122	479.489	8	↓ MOL2 SDF SMILES Flexibase

21526902

Analogs

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Popular Name: dimethyl dimethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.82	9.29	-25.43	1	10	0	122	479.489	8	↓ MOL2 SDF SMILES Flexibase

21526904

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.73	7.42	-18.7	1	9	0	99	442.516	6	↓ MOL2 SDF SMILES Flexibase

21526906

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.73	7.38	-19.89	1	9	0	99	442.516	6	↓ MOL2 SDF SMILES Flexibase

21526908

Analogs

6707327
6707329

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Popular Name: 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-(2-pyridylmethyl)ben 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.09	6.24	-18.23	1	7	0	83	378.432	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.09	6.63	-47.14	2	7	1	84	379.44	5	↓ MOL2 SDF SMILES Flexibase

21526911

Analogs

6707327
6707329

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Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-(2-pyridylmethyl)ben 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.09	6.26	-16.93	1	7	0	83	378.432	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.09	6.64	-47.32	2	7	1	84	379.44	5	↓ MOL2 SDF SMILES Flexibase

21526914

Analogs

6707533
6707535

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Popular Name: 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-(3-pyridylmethyl)ben 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.02	6.3	-17.74	1	7	0	83	378.432	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.02	6.75	-50.71	2	7	1	84	379.44	5	↓ MOL2 SDF SMILES Flexibase

21526916

Analogs

6707533
6707535

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Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-(3-pyridylmethyl)ben 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.02	6.34	-16.31	1	7	0	83	378.432	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.02	6.79	-50.82	2	7	1	84	379.44	5	↓ MOL2 SDF SMILES Flexibase

21526919

Analogs

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Popular Name: 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-benzyl-benzamide 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.26	8.08	-16.36	1	6	0	70	377.444	5	↓ MOL2 SDF SMILES Flexibase

21526921

Analogs

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Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-benzyl-benzamide 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.26	8.09	-14.97	1	6	0	70	377.444	5	↓ MOL2 SDF SMILES Flexibase

21526924

Analogs

39303482

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Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-sec-butyl-benzamide 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.07	6.87	-15.57	1	6	0	70	343.427	5	↓ MOL2 SDF SMILES Flexibase

21526925

Analogs

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Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-sec-butyl-benzamide 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.07	6.87	-19.12	1	6	0	70	343.427	5	↓ MOL2 SDF SMILES Flexibase

21526927

Analogs

39303482

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Popular Name: 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-sec-butyl-benzamide 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.07	6.86	-17.05	1	6	0	70	343.427	5	↓ MOL2 SDF SMILES Flexibase

21526929

Analogs

39303482

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Popular Name: 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-sec-butyl-benzamide 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.07	6.9	-19.14	1	6	0	70	343.427	5	↓ MOL2 SDF SMILES Flexibase

21526932

Analogs

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Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-(2-chlorophenyl)benz 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.19	8.64	-14.45	1	6	0	70	397.862	4	↓ MOL2 SDF SMILES Flexibase

21526936

Analogs

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Popular Name: 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-(2-chlorophenyl)benz 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.19	8.61	-15.84	1	6	0	70	397.862	4	↓ MOL2 SDF SMILES Flexibase

21526939

Analogs

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Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-(4-chlorophenyl)benz 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.23	8.51	-16.34	1	6	0	70	397.862	4	↓ MOL2 SDF SMILES Flexibase

21526941

Analogs

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Popular Name: 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-(4-chlorophenyl)benz 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.23	8.51	-19.92	1	6	0	70	397.862	4	↓ MOL2 SDF SMILES Flexibase

21526944

Analogs

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Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[(2-chlorophenyl)met 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.89	8.55	-15.46	1	6	0	70	411.889	5	↓ MOL2 SDF SMILES Flexibase

21526946

Analogs

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Popular Name: 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[(2-chlorophenyl)met 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.89	8.51	-17.14	1	6	0	70	411.889	5	↓ MOL2 SDF SMILES Flexibase

21526949

Analogs

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Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-(5-chloro-2-methyl-p 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.61	9.31	-21.57	1	6	0	70	411.889	4	↓ MOL2 SDF SMILES Flexibase

21526951

Analogs

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Popular Name: 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-(5-chloro-2-methyl-p 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.61	9.29	-19.18	1	6	0	70	411.889	4	↓ MOL2 SDF SMILES Flexibase

21526952

Analogs

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Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[2-(4-chlorophenyl)e 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.34	9.4	-21.8	1	6	0	70	425.916	6	↓ MOL2 SDF SMILES Flexibase

21526955

Analogs

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Popular Name: 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[2-(4-chlorophenyl)e 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.34	9.38	-19.18	1	6	0	70	425.916	6	↓ MOL2 SDF SMILES Flexibase

21526958

Analogs

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Popular Name: 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-cycloheptyl-benzamid 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.27	8.2	-16.84	1	6	0	70	383.492	4	↓ MOL2 SDF SMILES Flexibase

21526961

Analogs

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Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-cycloheptyl-benzamid 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.27	8.23	-15.33	1	6	0	70	383.492	4	↓ MOL2 SDF SMILES Flexibase

21526964

Analogs

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Popular Name: 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-cyclopentyl-benzamid 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.26	7.28	-17.25	1	6	0	70	355.438	4	↓ MOL2 SDF SMILES Flexibase

21526965

Analogs

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Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-cyclopentyl-benzamid 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.26	7.32	-15.75	1	6	0	70	355.438	4	↓ MOL2 SDF SMILES Flexibase

21526967

Analogs

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Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-(3-diethylaminopropy 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.91	8.75	-50.03	2	7	1	74	401.531	9	↓ MOL2 SDF SMILES Flexibase

21526970

Analogs

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Popular Name: 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-(3-diethylaminopropy 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.91	8.71	-50.23	2	7	1	74	401.531	9	↓ MOL2 SDF SMILES Flexibase

21526972

Analogs

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Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[2-(3,4-dimethoxyphe 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.31	8.11	-25.7	1	8	0	88	451.523	8	↓ MOL2 SDF SMILES Flexibase

21526976

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Popular Name: 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[2-(3,4-dimethoxyphe 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.31	8.1	-23.08	1	8	0	88	451.523	8	↓ MOL2 SDF SMILES Flexibase

21526978

Analogs

20902453

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Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-(2,3-dimethylphenyl) 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.36	9.5	-20.17	1	6	0	70	391.471	4	↓ MOL2 SDF SMILES Flexibase

21526981

Analogs

20902453

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Popular Name: 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-(2,3-dimethylphenyl) 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.36	9.47	-18.34	1	6	0	70	391.471	4	↓ MOL2 SDF SMILES Flexibase

21526983

Analogs

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Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-(2-dimethylaminoethy 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.11	6.52	-50.97	2	7	1	74	359.45	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.11	3.98	-16.16	1	7	0	73	358.442	6	↓ MOL2 SDF SMILES Flexibase

21526986

Analogs

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Popular Name: 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-(2-dimethylaminoethy 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.11	6.48	-50.83	2	7	1	74	359.45	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.11	3.95	-17.54	1	7	0	73	358.442	6	↓ MOL2 SDF SMILES Flexibase

21526988

Analogs

21712176
21712179

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Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-(4-ethylphenyl)benza 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.47	9.42	-16.49	1	6	0	70	391.471	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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SQL Query Was

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