ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

2091174

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxyethyl 2-{[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate 2-methoxyethyl 2-{[(4-chloro-1-m…

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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)	2.64	-0.56	-10.86	1	7	0	82	397.884	7	↓ MOL2 SDF SMILES Flexibase

2781524

Analogs

2781525
2782444
2782445

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6S)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-2,5-dimethyl-4-nitro-pyrazole N-[(6S)-6-tert-butyl-3-carbamoyl…

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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)	3.13	-1.82	-12.43	3	9	0	135	419.507	5	↓ MOL2 SDF SMILES Flexibase

2781525

Analogs

2782444
2782445
2781524

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-2,5-dimethyl-4-nitro-pyrazole N-[(6R)-6-tert-butyl-3-carbamoyl…

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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)	3.13	-1.82	-12.4	3	9	0	135	419.507	5	↓ MOL2 SDF SMILES Flexibase

2781627

Analogs

2781628
2782526
2782527

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl]-2,5-dimethyl-4-nitro-pyrazole-3-c N-[(6S)-6-tert-butyl-3-cyano-4,5…

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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)	4.07	2.52	-10.23	1	8	0	116	401.492	4	↓ MOL2 SDF SMILES Flexibase

2781628

Analogs

2782382
2782526
2782527
2781627

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl]-2,5-dimethyl-4-nitro-pyrazole-3-c N-[(6R)-6-tert-butyl-3-cyano-4,5…

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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)	4.07	2.52	-10.17	1	8	0	116	401.492	4	↓ MOL2 SDF SMILES Flexibase

2781961

Analogs

2781962
2778894

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6S)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-2-(difluoromethyl)pyrazole-3- N-[(6S)-6-tert-butyl-3-carbamoyl…

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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)	3.58	-0.91	-13.1	3	6	0	90	396.463	5	↓ MOL2 SDF SMILES Flexibase

2781962

Analogs

2778894
2781961

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-2-(difluoromethyl)pyrazole-3- N-[(6R)-6-tert-butyl-3-carbamoyl…

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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)	3.58	-0.91	-13.14	3	6	0	90	396.463	5	↓ MOL2 SDF SMILES Flexibase

2782030

Analogs

2782031
656559
656561

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-2,5-dimethyl-pyrazole-3-c 4-bromo-N-[(6S)-3-carbamoyl-6-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)	2.66	-4.08	-12.28	3	6	0	90	411.325	3	↓ MOL2 SDF SMILES Flexibase

2782031

Analogs

2782030
656559

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-2,5-dimethyl-pyrazole-3-c 4-bromo-N-[(6R)-3-carbamoyl-6-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)	2.66	-4.07	-12	3	6	0	90	411.325	3	↓ MOL2 SDF SMILES Flexibase

2782080

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl]-2-(difluoromethyl)pyrazole-3-carb N-[(6S)-6-tert-butyl-3-cyano-4,5…

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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)	4.52	3.43	-9	1	5	0	70	378.448	4	↓ MOL2 SDF SMILES Flexibase

2782081

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl]-2-(difluoromethyl)pyrazole-3-carb N-[(6R)-6-tert-butyl-3-cyano-4,5…

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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)	4.52	3.43	-9.02	1	5	0	70	378.448	4	↓ MOL2 SDF SMILES Flexibase

2782121

Analogs

2782122

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-2,5-dimethyl-pyrazole-3-carbo 4-bromo-N-[(6S)-3-cyano-6-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)	3.59	0.26	-7.71	1	5	0	70	393.31	2	↓ MOL2 SDF SMILES Flexibase

2782122

Analogs

2782121

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-2,5-dimethyl-pyrazole-3-carbo 4-bromo-N-[(6R)-3-cyano-6-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)	3.59	0.26	-7.81	1	5	0	70	393.31	2	↓ MOL2 SDF SMILES Flexibase

2782143

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-iodo-2-methyl-pyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic-acid-me 2-[(4-iodo-2-methyl-pyrazole-3-c…

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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	7.65	-9.09	1	6	0	73	445.282	4	↓ MOL2 SDF SMILES Flexibase

2782444

Analogs

2781525
2781524

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-2,5-dimethyl-4-nitro-pyrazole-3-c N-[(6S)-3-carbamoyl-6-methyl-4,5…

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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)	1.81	-2.74	-15.75	3	9	0	135	377.426	4	↓ MOL2 SDF SMILES Flexibase

2782445

Analogs

2781525
2781524

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-2,5-dimethyl-4-nitro-pyrazole-3-c N-[(6R)-3-carbamoyl-6-methyl-4,5…

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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)	1.81	-2.74	-12.74	3	9	0	135	377.426	4	↓ MOL2 SDF SMILES Flexibase

2782526

Analogs

2782527
2781627
2781628

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-2,5-dimethyl-4-nitro-pyrazole-3-carbo N-[(6S)-3-cyano-6-methyl-4,5,6,7…

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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)	2.74	1.59	-10.4	1	8	0	116	359.411	3	↓ MOL2 SDF SMILES Flexibase

2782527

Analogs

2781627
2781628

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-2,5-dimethyl-4-nitro-pyrazole-3-carbo N-[(6R)-3-cyano-6-methyl-4,5,6,7…

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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)	2.74	1.59	-10.35	1	8	0	116	359.411	3	↓ MOL2 SDF SMILES Flexibase

2782557

Analogs

2782558
2780882
2780883

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6S)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-4-iodo-2-methyl-pyrazole-3-carbox N-[(6S)-3-carbamoyl-6-propyl-4,5…

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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)	3.77	5.61	-12.11	3	6	0	90	472.352	5	↓ MOL2 SDF SMILES Flexibase

2782558

Analogs

2780882
2780883

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-4-iodo-2-methyl-pyrazole-3-carbox N-[(6R)-3-carbamoyl-6-propyl-4,5…

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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)	3.77	5.61	-13.81	3	6	0	90	472.352	5	↓ MOL2 SDF SMILES Flexibase

2792341

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-ethyl-pyrazole-3-carboxamide 4-bromo-N-(3-cyano-4,5,6,7-tetra…

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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)	3.27	-0.14	-7.54	1	5	0	70	379.283	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 232046
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 = 232046 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=232046&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": "232046"        

    });
</script>

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