ZINC 12

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14016285

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanoic acid, 5-[[[2-[(4-methoxyphenoxy)acetyl]hydrazino]thioxomethyl]amino]-5-oxo-, 3-phenylpropyl ester pentanoic acid, 5-[[[2-[(4-metho…

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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)	3.35	11.75	-40.19	3	9	0	115	487.578	16	↓ MOL2 SDF SMILES Flexibase

14016288

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanoic acid, 5-[[[2-[(4-chloro-3-methylphenoxy)acetyl]hydrazino]thioxomethyl]amino]-5-oxo-, 3-phenylpropyl ester pentanoic acid, 5-[[[2-[(4-chlor…

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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)	4.35	13.57	-39.09	3	8	0	106	506.024	15	↓ MOL2 SDF SMILES Flexibase

14016291

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanoic acid, 5-[[[2-[(4-chloro-3,5-dimethylphenoxy)acetyl]hydrazino]thioxomethyl]amino]-5-oxo-, 3-phenylpropyl ester pentanoic acid, 5-[[[2-[(4-chlor…

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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)	4.72	14.14	-39.06	3	8	0	106	520.051	15	↓ MOL2 SDF SMILES Flexibase

14016294

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanoic acid, 5-[[[2-[[2-(1-methylethyl)phenoxy]acetyl]hydrazino]thioxomethyl]amino]-5-oxo-, 3-phenylpropyl ester pentanoic acid, 5-[[[2-[[2-(1-me…

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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)	4.29	14.44	-37.94	3	8	0	106	499.633	16	↓ MOL2 SDF SMILES Flexibase

14016298

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanoic acid, 5-[[[2-[[2-(1-methylpropyl)phenoxy]acetyl]hydrazino]thioxomethyl]amino]-5-oxo-, 3-phenylpropyl ester pentanoic acid, 5-[[[2-[[2-(1-me…

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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)	4.63	15.09	-37.88	3	8	0	106	513.66	17	↓ MOL2 SDF SMILES Flexibase

14016300

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanoic acid, 5-[[[2-[[2-(1-methylpropyl)phenoxy]acetyl]hydrazino]thioxomethyl]amino]-5-oxo-, 3-phenylpropyl ester pentanoic acid, 5-[[[2-[[2-(1-me…

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Activity (Go SEA)

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)	4.63	15.09	-37.86	3	8	0	106	513.66	17	↓ MOL2 SDF SMILES Flexibase

14016303

Analogs

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Popular Name: pentanoic acid, 5-[[[2-[(2,4-dimethylphenoxy)acetyl]hydrazino]thioxomethyl]amino]-5-oxo-, 3-phenylpropyl ester pentanoic acid, 5-[[[2-[(2,4-dim…

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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)	4.12	13.85	-38.06	3	8	0	106	485.606	15	↓ MOL2 SDF SMILES Flexibase

14016305

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanoic acid, 5-[[[2-[(3,5-dimethylphenoxy)acetyl]hydrazino]thioxomethyl]amino]-5-oxo-, 3-phenylpropyl ester pentanoic acid, 5-[[[2-[(3,5-dim…

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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)	4.12	13.8	-38.51	3	8	0	106	485.606	15	↓ MOL2 SDF SMILES Flexibase

14016308

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanoic acid, 5-[[[2-[[4-(1-methylethyl)phenoxy]acetyl]hydrazino]thioxomethyl]amino]-5-oxo-, 3-phenylpropyl ester pentanoic acid, 5-[[[2-[[4-(1-me…

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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)	4.81	14.4	-38.19	3	8	0	106	499.633	16	↓ MOL2 SDF SMILES Flexibase

14016311

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanoic acid, 5-[[[2-[(2,6-dimethylphenoxy)acetyl]hydrazino]thioxomethyl]amino]-5-oxo-, 3-phenylpropyl ester pentanoic acid, 5-[[[2-[(2,6-dim…

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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)	4.10	13.94	-35.48	3	8	0	106	485.606	15	↓ MOL2 SDF SMILES Flexibase

14016326

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanoic acid, 5-oxo-5-[[[2-(phenoxyacetyl)hydrazino]thioxomethyl]amino]-, 3-phenylpropyl ester pentanoic acid, 5-oxo-5-[[[2-(ph…

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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)	3.29	12.47	-38.57	3	8	0	106	457.552	15	↓ MOL2 SDF SMILES Flexibase

14016354

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanoic acid, 5-[[[2-[(4-chlorophenoxy)acetyl]hydrazino]thioxomethyl]amino]-5-oxo-, 3-phenylpropyl ester pentanoic acid, 5-[[[2-[(4-chlor…

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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)	3.97	12.99	-39.13	3	8	0	106	491.997	15	↓ MOL2 SDF SMILES Flexibase

14016360

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanoic acid, 5-[[[2-[(2-methylphenoxy)acetyl]hydrazino]thioxomethyl]amino]-5-oxo-, 3-phenylpropyl ester pentanoic acid, 5-[[[2-[(2-methy…

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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)	3.70	13.18	-38.15	3	8	0	106	471.579	15	↓ MOL2 SDF SMILES Flexibase

14016363

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanoic acid, 5-[[[2-[(4-methylphenoxy)acetyl]hydrazino]thioxomethyl]amino]-5-oxo-, 3-phenylpropyl ester pentanoic acid, 5-[[[2-[(4-methy…

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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)	3.74	13.14	-38.45	3	8	0	106	471.579	15	↓ MOL2 SDF SMILES Flexibase

14016366

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanoic acid, 5-[[[2-[(3-methylphenoxy)acetyl]hydrazino]thioxomethyl]amino]-5-oxo-, 3-phenylpropyl ester pentanoic acid, 5-[[[2-[(3-methy…

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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)	3.72	13.14	-38.58	3	8	0	106	471.579	15	↓ MOL2 SDF SMILES Flexibase

14016371

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanoic acid, 5-[[[2-[(4-chloro-2-methylphenoxy)acetyl]hydrazino]thioxomethyl]amino]-5-oxo-, 3-phenylpropyl ester pentanoic acid, 5-[[[2-[(4-chlor…

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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)	4.35	13.69	-38.77	3	8	0	106	506.024	15	↓ MOL2 SDF SMILES Flexibase

14016378

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanoic acid, 5-[[[2-[(4-nitrophenoxy)acetyl]hydrazino]thioxomethyl]amino]-5-oxo-, 3-phenylpropyl ester pentanoic acid, 5-[[[2-[(4-nitro…

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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)	3.25	13.19	-44.88	3	11	0	152	502.549	16	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	13	-75.32	2	11	-1	152	501.541	15	↓ MOL2 SDF SMILES Flexibase

14016381

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanoic acid, 5-[[[2-[(2-methoxyphenoxy)acetyl]hydrazino]thioxomethyl]amino]-5-oxo-, 3-phenylpropyl ester pentanoic acid, 5-[[[2-[(2-metho…

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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)	2.91	12.22	-41.79	3	9	0	115	487.578	16	↓ MOL2 SDF SMILES Flexibase

14016387

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanoic acid, 5-[[[2-[[5-methyl-2-(1-methylethyl)phenoxy]acetyl]hydrazino]thioxomethyl]amino]-5-oxo-, 3-phenylpropyl ester pentanoic acid, 5-[[[2-[[5-methy…

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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)	4.71	15.11	-37.74	3	8	0	106	513.66	16	↓ MOL2 SDF SMILES Flexibase

14016396

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanoic acid, 5-[[[2-[(2-chlorophenoxy)acetyl]hydrazino]thioxomethyl]amino]-5-oxo-, 3-phenylpropyl ester pentanoic acid, 5-[[[2-[(2-chlor…

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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)	3.92	13.01	-41.39	3	8	0	106	491.997	15	↓ MOL2 SDF SMILES Flexibase

14016399

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanoic acid, 5-[[[2-[(4-ethylphenoxy)acetyl]hydrazino]thioxomethyl]amino]-5-oxo-, 3-phenylpropyl ester pentanoic acid, 5-[[[2-[(4-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)	4.21	13.91	-38.31	3	8	0	106	485.606	16	↓ MOL2 SDF SMILES Flexibase

14016409

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanoic acid, 5-[[[2-[[4-(1-methylpropyl)phenoxy]acetyl]hydrazino]thioxomethyl]amino]-5-oxo-, 3-phenylpropyl ester pentanoic acid, 5-[[[2-[[4-(1-me…

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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)	5.15	15.05	-38.08	3	8	0	106	513.66	17	↓ MOL2 SDF SMILES Flexibase

14016412

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanoic acid, 5-[[[2-[[4-(1-methylpropyl)phenoxy]acetyl]hydrazino]thioxomethyl]amino]-5-oxo-, 3-phenylpropyl ester pentanoic acid, 5-[[[2-[[4-(1-me…

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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)	5.15	15.05	-38.06	3	8	0	106	513.66	17	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 232029
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 232029 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=232029&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "232029"        

    });
</script>

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Structural Results Found: (before additional filtering)

SQL Query Was