ZINC 12

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ZINC Item

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35500041

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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)	1.37	3.43	-7.15	1	4	0	43	281.157	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	4.58	-47.37	2	4	1	47	282.165	3	↓ MOL2 SDF SMILES Flexibase

35500043

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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)	1.37	3.46	-7.12	1	4	0	43	281.157	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	4.59	-47.47	2	4	1	47	282.165	3	↓ MOL2 SDF SMILES Flexibase

35500081

Analogs

43469149
43469151
43469510
43469512
43469514

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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)	0.42	3.98	-45.21	2	4	1	47	203.269	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.42	2.83	-8.64	1	4	0	43	202.261	3	↓ MOL2 SDF SMILES Flexibase

35500083

Analogs

43469149
43469151
43469510
43469512
43469514

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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)	0.42	3.99	-45.23	2	4	1	47	203.269	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.42	2.86	-8.72	1	4	0	43	202.261	3	↓ MOL2 SDF SMILES Flexibase

69841276

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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)	0.83	4.25	-35.42	3	4	1	58	203.269	3	↓ MOL2 SDF SMILES Flexibase

69841360

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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)	1.19	5.15	-33.43	3	4	1	58	203.269	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	4.68	-9.31	2	4	0	57	202.261	3	↓ MOL2 SDF SMILES Flexibase

69841444

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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)	0.81	4.29	-33.65	3	4	1	58	189.242	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.81	3.81	-9.53	2	4	0	57	188.234	2	↓ MOL2 SDF SMILES Flexibase

69843312

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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)	-0.23	0.73	-10.58	3	5	0	77	204.233	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.23	1.2	-36.89	4	5	1	78	205.241	2	↓ MOL2 SDF SMILES Flexibase

69843314

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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)	-0.23	0.74	-10.47	3	5	0	77	204.233	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.23	1.21	-37.14	4	5	1	78	205.241	2	↓ MOL2 SDF SMILES Flexibase

69843332

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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)	-0.59	0.28	-37.09	4	5	1	78	205.241	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.59	-0.19	-11.09	3	5	0	77	204.233	2	↓ MOL2 SDF SMILES Flexibase

69843334

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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)	-0.59	0.29	-37.21	4	5	1	78	205.241	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.59	-0.18	-11.09	3	5	0	77	204.233	2	↓ MOL2 SDF SMILES Flexibase

69941657

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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)	1.33	5.01	-35.27	3	4	1	58	217.296	4	↓ MOL2 SDF SMILES Flexibase

69941834

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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)	0.15	2.26	-34.26	4	5	1	78	219.268	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.15	1.79	-10.91	3	5	0	77	218.26	2	↓ MOL2 SDF SMILES Flexibase

69941835

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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)	0.15	2.24	-35.14	4	5	1	78	219.268	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.15	1.77	-10.11	3	5	0	77	218.26	2	↓ MOL2 SDF SMILES Flexibase

69942679

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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)	1.19	4.63	-34.1	3	4	1	58	203.269	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.19	4.16	-9.2	2	4	0	57	202.261	2	↓ MOL2 SDF SMILES Flexibase

69942716

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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)	1.56	5.64	-32.74	3	4	1	58	217.296	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	5.17	-9.48	2	4	0	57	216.288	3	↓ MOL2 SDF SMILES Flexibase

69942806

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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)	0.20	1.85	-36.04	4	5	1	78	219.268	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.20	1.37	-10.34	3	5	0	77	218.26	2	↓ MOL2 SDF SMILES Flexibase

69942808

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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)	0.20	1.83	-35.71	4	5	1	78	219.268	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.20	1.35	-10.5	3	5	0	77	218.26	2	↓ MOL2 SDF SMILES Flexibase

69943207

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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)	1.24	4.92	-32.56	3	4	1	58	203.269	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.24	4.48	-9.19	2	4	0	57	202.261	2	↓ MOL2 SDF SMILES Flexibase

69943240

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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)	1.62	5.79	-32.4	3	4	1	58	217.296	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	5.34	-8.87	2	4	0	57	216.288	3	↓ MOL2 SDF SMILES Flexibase

69943333

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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)	0.59	1.22	-10.05	3	5	0	77	238.678	2	↓ MOL2 SDF SMILES Flexibase

69943334

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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)	0.59	1.23	-9.92	3	5	0	77	238.678	2	↓ MOL2 SDF SMILES Flexibase

69943742

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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)	1.64	4.31	-8.68	2	4	0	57	222.679	2	↓ MOL2 SDF SMILES Flexibase

69943773

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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)	2.01	5.17	-8.4	2	4	0	57	236.706	3	↓ MOL2 SDF SMILES Flexibase

69944281

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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)	1.69	5.91	-33.26	3	4	1	58	217.296	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.69	5.44	-8.94	2	4	0	57	216.288	4	↓ MOL2 SDF SMILES Flexibase

70318413

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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)	0.45	3.39	-35.6	3	4	1	58	189.242	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 18041
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 = 18041 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=18041&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": "18041"        

    });
</script>

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