ZINC 12

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ZINC Item

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61700025

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamin (1S)-1-[3-chloro-4-(6,7,8,9-tetr…

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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)	1.57	8.3	-54.18	3	4	1	58	323.873	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	7.97	-10.71	2	4	0	57	322.865	3	↓ MOL2 SDF SMILES Flexibase

61700026

Analogs

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Popular Name: (1R)-1-[3-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamin (1R)-1-[3-chloro-4-(6,7,8,9-tetr…

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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)	1.57	8.29	-56	3	4	1	58	323.873	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	7.97	-11.16	2	4	0	57	322.865	3	↓ MOL2 SDF SMILES Flexibase

61700027

Analogs

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Popular Name: (1S)-1-[3-bromo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine (1S)-1-[3-bromo-4-(6,7,8,9-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)	1.70	8.37	-56	3	4	1	58	368.324	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	8.04	-11	2	4	0	57	367.316	3	↓ MOL2 SDF SMILES Flexibase

61700028

Analogs

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Popular Name: (1R)-1-[3-bromo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine (1R)-1-[3-bromo-4-(6,7,8,9-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)	1.70	8.36	-54.17	3	4	1	58	368.324	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	8.03	-10.63	2	4	0	57	367.316	3	↓ MOL2 SDF SMILES Flexibase

61702065

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)aniline 2-methyl-5-(6,7,8,9-tetrahydro-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)	2.96	7.74	-11.65	2	4	0	57	274.393	2	↓ MOL2 SDF SMILES Flexibase

52841840

Analogs

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Popular Name: 5-nitro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)aniline 5-nitro-2-(6,7,8,9-tetrahydro-5H…

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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	7.73	-12.64	2	7	0	103	305.363	3	↓ MOL2 SDF SMILES Flexibase

52858697

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]methanamine [5-chloro-2-(6,7,8,9-tetrahydro-…

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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)	2.89	7.27	-47.75	3	4	1	58	309.846	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	6.83	-9.91	2	4	0	57	308.838	3	↓ MOL2 SDF SMILES Flexibase

52859921

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzonitrile 5-chloro-2-(6,7,8,9-tetrahydro-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)	3.46	9.89	-12.67	0	4	0	55	304.806	2	↓ MOL2 SDF SMILES Flexibase

52860420

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzamidine 5-chloro-2-(6,7,8,9-tetrahydro-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)	2.10	7.06	-32.62	4	5	1	82	322.845	3	↓ MOL2 SDF SMILES Flexibase

52907878

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzamidine 2-chloro-6-(6,7,8,9-tetrahydro-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)	2.07	6.72	-30.56	4	5	1	82	322.845	3	↓ MOL2 SDF SMILES Flexibase

53554565

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-3-nitro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzamide N-methyl-3-nitro-4-(6,7,8,9-tetr…

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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)	2.18	7.66	-23.95	1	8	0	106	347.4	4	↓ MOL2 SDF SMILES Flexibase

62787247

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]methanamine [4-chloro-2-(6,7,8,9-tetrahydro-…

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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)	2.89	7.26	-49.73	3	4	1	58	309.846	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	6.85	-10.07	2	4	0	57	308.838	3	↓ MOL2 SDF SMILES Flexibase

62787803

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzoic 4-chloro-2-(6,7,8,9-tetrahydro-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)	3.28	9.78	-55.75	0	5	-1	71	322.797	3	↓ MOL2 SDF SMILES Flexibase

62789220

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzamidine 4-chloro-2-(6,7,8,9-tetrahydro-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)	2.10	7.06	-35.05	4	5	1	82	322.845	3	↓ MOL2 SDF SMILES Flexibase

62790278

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzonitrile 4-chloro-2-(6,7,8,9-tetrahydro-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)	3.46	9.88	-12.67	0	4	0	55	304.806	2	↓ MOL2 SDF SMILES Flexibase

62793385

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]methanamine [3-chloro-4-(6,7,8,9-tetrahydro-…

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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)	2.89	7.57	-56.62	3	4	1	58	309.846	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	7.16	-10.96	2	4	0	57	308.838	3	↓ MOL2 SDF SMILES Flexibase

62794132

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzonitrile 3-chloro-4-(6,7,8,9-tetrahydro-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)	3.46	9.92	-12.19	0	4	0	55	304.806	2	↓ MOL2 SDF SMILES Flexibase

62794825

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzamidine 3-chloro-4-(6,7,8,9-tetrahydro-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)	2.10	7.41	-42.4	4	5	1	82	322.845	3	↓ MOL2 SDF SMILES Flexibase

62796509

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzoic 3-chloro-4-(6,7,8,9-tetrahydro-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)	3.62	10.09	-53.32	0	5	-1	71	322.797	3	↓ MOL2 SDF SMILES Flexibase

69516123

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzoic 4-amino-2-(6,7,8,9-tetrahydro-5H…

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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)	1.68	7.15	-64.17	2	6	-1	97	303.367	3	↓ MOL2 SDF SMILES Flexibase

42097092

Analogs

36886964
36887072

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-fluoro-4-nitro-phenyl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine 3-(2-fluoro-4-nitro-phenyl)sulfa…

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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)	3.15	9.84	-13.1	0	6	0	77	308.338	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4415
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 = 4415 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4415&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": "4415"        

    });
</script>

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