ZINC 12

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)	1.18	3.05	-8.47	1	4	0	43	222.317	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.18	3.17	-30	2	4	1	44	223.325	3	↓ MOL2 SDF SMILES Flexibase

54770525

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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)	0.74	2.24	-7.75	1	4	0	43	194.263	3	↓ MOL2 SDF SMILES Flexibase

54770528

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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)	0.67	0.92	-7.01	2	4	0	54	180.236	3	↓ MOL2 SDF SMILES Flexibase

54770529

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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)	1.12	3.1	-7.54	1	4	0	43	208.29	4	↓ MOL2 SDF SMILES Flexibase

54770533

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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)	1.12	1.84	-7.38	2	4	0	54	208.29	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.12	1.98	-31.72	3	4	1	55	209.298	3	↓ MOL2 SDF SMILES Flexibase

54770798

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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)	-0.53	-0.66	-16.51	3	6	0	86	237.288	5	↓ MOL2 SDF SMILES Flexibase

54770981

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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)	0.72	2.14	-7.48	1	5	0	52	238.316	6	↓ MOL2 SDF SMILES Flexibase

54788229

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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)	1.52	5.76	-38.47	2	5	1	47	280.421	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	3.59	-6.61	1	5	0	46	279.413	8	↓ MOL2 SDF SMILES Flexibase

54788231

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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)	-0.15	0.82	-16.62	2	6	0	72	251.315	5	↓ MOL2 SDF SMILES Flexibase

54788232

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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)	1.92	4.61	-7.93	1	4	0	43	250.371	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.92	4.75	-28.28	2	4	1	44	251.379	4	↓ MOL2 SDF SMILES Flexibase

62838819

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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)	2.62	5.63	-8.1	1	4	0	43	278.425	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.62	5.76	-29.53	2	4	1	44	279.433	4	↓ MOL2 SDF SMILES Flexibase

62838853

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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)	2.11	3.51	-6.68	2	4	0	54	236.344	4	↓ MOL2 SDF SMILES Flexibase

62838854

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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)	2.56	5.69	-7.25	1	4	0	43	264.398	5	↓ MOL2 SDF SMILES Flexibase

62838855

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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)	2.55	4.43	-7.01	2	4	0	54	264.398	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.55	4.56	-31.28	3	4	1	55	265.406	4	↓ MOL2 SDF SMILES Flexibase

62838887

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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	1.92	-16.25	3	6	0	86	293.396	6	↓ MOL2 SDF SMILES Flexibase

62838924

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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)	2.16	4.72	-7.21	1	5	0	52	294.424	7	↓ MOL2 SDF SMILES Flexibase

37230917

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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)	2.16	6.73	-9.28	1	5	0	46	293.44	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.16	7.31	-70.38	3	5	2	48	295.456	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.16	6.85	-29.55	2	5	1	47	294.448	6	↓ MOL2 SDF SMILES Flexibase

37231063

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37787589
37787590

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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)	1.97	4.37	-8.73	1	4	0	43	250.371	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	4.5	-30.4	2	4	1	44	251.379	3	↓ MOL2 SDF SMILES Flexibase

37231064

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37787589
37787590

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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)	1.97	4.41	-9.74	1	4	0	43	250.371	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	4.54	-29.96	2	4	1	44	251.379	3	↓ MOL2 SDF SMILES Flexibase

37231068

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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)	3.40	6.96	-8.67	1	4	0	43	306.479	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.40	7.08	-30.06	2	4	1	44	307.487	4	↓ MOL2 SDF SMILES Flexibase

37231069

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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)	3.40	7	-9.74	1	4	0	43	306.479	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.40	7.12	-29.71	2	4	1	44	307.487	4	↓ MOL2 SDF SMILES Flexibase

37292987

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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)	0.45	2.97	-17.38	3	7	0	89	308.411	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.45	3.43	-38.8	4	7	1	90	309.419	8	↓ MOL2 SDF SMILES Flexibase

37293083

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37786864
37786865
37787203
37787204
37797334

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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)	0.25	0.55	-16.96	3	6	0	86	265.342	5	↓ MOL2 SDF SMILES Flexibase

37293084

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37786864
37786865
37787203
37787204
37797334

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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)	0.25	0.57	-16.8	3	6	0	86	265.342	5	↓ MOL2 SDF SMILES Flexibase

37305397

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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	5.77	-8.2	1	6	0	55	309.439	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.70	6.23	-30.65	2	6	1	56	310.447	9	↓ MOL2 SDF SMILES Flexibase

37305493

Analogs

37785018
37785019
37787589
37787590
37797458

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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)	1.51	3.35	-7.73	1	5	0	52	266.37	6	↓ MOL2 SDF SMILES Flexibase

37305494

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37785018
37785019
37787589
37787590
37797458

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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)	1.51	3.37	-7.8	1	5	0	52	266.37	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 143670
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 = 143670 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=143670&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": "143670"        

    });
</script>

ZINC 12

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