ZINC 12

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ZINC Item

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2084034

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[5-(3-chlorophenyl)-2-furyl]-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-[5-(3-chlorophenyl)-2-furyl]-3…

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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)	6.42	-3.43	-9.69	1	6	0	73	450.951	5	↓ MOL2 SDF SMILES Flexibase

2084035

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[5-(3-chlorophenyl)-2-furyl]-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-[5-(3-chlorophenyl)-2-furyl]-3…

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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)	6.42	-3.43	-9.89	1	6	0	73	450.951	5	↓ MOL2 SDF SMILES Flexibase

2086609

Analogs

694498
694500

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[5-(3-chloro-2-methylphenyl)-2-furyl]-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-[5-(3-chloro-2-methylphenyl)-2…

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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)	6.29	-3.27	-9.44	1	6	0	73	450.951	4	↓ MOL2 SDF SMILES Flexibase

2086610

Analogs

694498
694500

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[5-(3-chloro-2-methylphenyl)-2-furyl]-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-[5-(3-chloro-2-methylphenyl)-2…

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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)	6.29	-3.26	-9.48	1	6	0	73	450.951	4	↓ MOL2 SDF SMILES Flexibase

2086966

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 10-bromo-6-[5-(4-chlorophenyl)-2-furyl]-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 10-bromo-6-[5-(4-chlorophenyl)-2…

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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)	6.72	-4.28	-9.08	1	6	0	73	515.82	4	↓ MOL2 SDF SMILES Flexibase

2086967

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 10-bromo-6-[5-(4-chlorophenyl)-2-furyl]-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 10-bromo-6-[5-(4-chlorophenyl)-2…

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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)	6.72	-4.28	-9.07	1	6	0	73	515.82	4	↓ MOL2 SDF SMILES Flexibase

2087002

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-acetyl-6-[5-(3-chloro-2-methylphenyl)-2-furyl]-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 7-acetyl-6-[5-(3-chloro-2-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)	5.90	-0.61	-12.86	0	7	0	81	492.988	4	↓ MOL2 SDF SMILES Flexibase

2087003

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-acetyl-6-[5-(3-chloro-2-methylphenyl)-2-furyl]-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 7-acetyl-6-[5-(3-chloro-2-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)	5.90	-0.63	-12.8	0	7	0	81	492.988	4	↓ MOL2 SDF SMILES Flexibase

2087140

Analogs

1159374

Draw Identity 99% 90% 80% 70%

Popular Name: 7-acetyl-6-[5-(4-chlorophenyl)-2-furyl]-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 7-acetyl-6-[5-(4-chlorophenyl)-2…

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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)	6.05	-0.78	-13.4	0	7	0	81	492.988	5	↓ MOL2 SDF SMILES Flexibase

2087141

Analogs

1159374

Draw Identity 99% 90% 80% 70%

Popular Name: 7-acetyl-6-[5-(4-chlorophenyl)-2-furyl]-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 7-acetyl-6-[5-(4-chlorophenyl)-2…

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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)	6.05	-0.79	-13.37	0	7	0	81	492.988	5	↓ MOL2 SDF SMILES Flexibase

2087168

Analogs

683366

Draw Identity 99% 90% 80% 70%

Popular Name: 7-acetyl-6-[5-(3-chloro-4-methylphenyl)-2-furyl]-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 7-acetyl-6-[5-(3-chloro-4-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)	6.42	-0.51	-14.12	0	7	0	81	507.015	5	↓ MOL2 SDF SMILES Flexibase

2087172

Analogs

683366

Draw Identity 99% 90% 80% 70%

Popular Name: 7-acetyl-6-[5-(3-chloro-4-methylphenyl)-2-furyl]-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 7-acetyl-6-[5-(3-chloro-4-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)	6.42	-0.47	-13.1	0	7	0	81	507.015	5	↓ MOL2 SDF SMILES Flexibase

2087210

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-acetyl-6-[5-(3-bromophenyl)-2-furyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl propyl sulfide 7-acetyl-6-[5-(3-bromophenyl)-2-…

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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)	6.15	-1.39	-13.98	0	7	0	81	537.439	5	↓ MOL2 SDF SMILES Flexibase

2087211

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-acetyl-6-[5-(3-bromophenyl)-2-furyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl propyl sulfide 7-acetyl-6-[5-(3-bromophenyl)-2-…

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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)	6.15	-1.39	-13.04	0	7	0	81	537.439	5	↓ MOL2 SDF SMILES Flexibase

2093173

Analogs

8432174
8432176

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(5-{2-nitrophenyl}-2-furyl)-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-(5-{2-nitrophenyl}-2-furyl)-3-…

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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)	5.67	-2.62	-14.36	1	9	0	118	461.503	6	↓ MOL2 SDF SMILES Flexibase

2093175

Analogs

8432174
8432176

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(5-{2-nitrophenyl}-2-furyl)-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-(5-{2-nitrophenyl}-2-furyl)-3-…

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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)	5.67	-2.58	-17	1	9	0	118	461.503	6	↓ MOL2 SDF SMILES Flexibase

2094458

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-acetyl-3-(butylsulfanyl)-6-(5-{2-chloro-4-nitrophenyl}-2-furyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 7-acetyl-3-(butylsulfanyl)-6-(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)	6.49	-0.12	-14.49	0	10	0	127	552.012	7	↓ MOL2 SDF SMILES Flexibase

2094460

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-acetyl-3-(butylsulfanyl)-6-(5-{2-chloro-4-nitrophenyl}-2-furyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 7-acetyl-3-(butylsulfanyl)-6-(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)	6.49	-0.17	-14.34	0	10	0	127	552.012	7	↓ MOL2 SDF SMILES Flexibase

2094502

Analogs

2977508
2977509

Draw Identity 99% 90% 80% 70%

Popular Name: 7-acetyl-6-[5-(4-fluorophenyl)-2-furyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl butyl sulfide 7-acetyl-6-[5-(4-fluorophenyl)-2…

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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)	6.09	0.18	-13.8	0	7	0	81	490.56	6	↓ MOL2 SDF SMILES Flexibase

2094506

Analogs

2977508
2977509

Draw Identity 99% 90% 80% 70%

Popular Name: 7-acetyl-6-[5-(4-fluorophenyl)-2-furyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl butyl sulfide 7-acetyl-6-[5-(4-fluorophenyl)-2…

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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)	6.09	0.17	-13.84	0	7	0	81	490.56	6	↓ MOL2 SDF SMILES Flexibase

2094566

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-acetyl-6-[5-(3-chlorophenyl)-2-furyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl butyl sulfide 7-acetyl-6-[5-(3-chlorophenyl)-2…

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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)	6.58	-0.66	-13.87	0	7	0	81	507.015	6	↓ MOL2 SDF SMILES Flexibase

2094568

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-acetyl-6-[5-(3-chlorophenyl)-2-furyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl butyl sulfide 7-acetyl-6-[5-(3-chlorophenyl)-2…

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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)	6.58	-0.67	-12.9	0	7	0	81	507.015	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 230759
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 = 230759 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=230759&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": "230759"        

    });
</script>

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Structural Results Found: (before additional filtering)

SQL Query Was

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