ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36637351

Analogs

36637494
36637851
36690303
4359194
5121892

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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)	6.57	14.02	-37.87	1	5	1	47	452.987	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.57	11.53	-10.59	0	5	0	46	451.979	7	↓ MOL2 SDF SMILES Flexibase

36637369

Analogs

36637888

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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)	6.70	14.11	-37.85	1	5	1	47	497.438	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.70	11.62	-10.49	0	5	0	46	496.43	7	↓ MOL2 SDF SMILES Flexibase

36637404

Analogs

36637738
36707865
36707914
12140852
10461009

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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)	6.81	15.52	-36.42	1	5	1	47	446.596	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.81	13.02	-12.05	0	5	0	46	445.588	8	↓ MOL2 SDF SMILES Flexibase

36637494

Analogs

36638092
36707780
36637351

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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)	6.54	14.03	-36.52	1	5	1	47	452.987	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.54	12.03	-14	0	5	0	46	451.979	7	↓ MOL2 SDF SMILES Flexibase

36637602

Analogs

36638223
36710711

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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	15.76	-61.89	1	5	1	47	446.596	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.72	13.35	-20.11	0	5	0	46	445.588	7	↓ MOL2 SDF SMILES Flexibase

36637635

Analogs

36640364

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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	15.87	-61.51	1	5	1	47	446.596	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.72	13.46	-19.62	0	5	0	46	445.588	7	↓ MOL2 SDF SMILES Flexibase

36637665

Analogs

36640431

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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	15.08	-47.94	1	5	1	47	446.596	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.72	12.6	-15.12	0	5	0	46	445.588	7	↓ MOL2 SDF SMILES Flexibase

36637738

Analogs

36707865
36707914
36637404
12140852

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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)	7.09	15.48	-34.51	1	5	1	47	460.623	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.09	13.83	-12.35	0	5	0	46	459.615	9	↓ MOL2 SDF SMILES Flexibase

36637757

Analogs

10461100

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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)	6.70	14.57	-35.38	1	6	1	56	476.622	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.70	12.48	-12.44	0	6	0	55	475.614	10	↓ MOL2 SDF SMILES Flexibase

36637782

Analogs

36707975
10461176

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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)	7.08	15.5	-35.23	1	6	1	56	490.649	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.08	12.64	-12.06	0	6	0	55	489.641	11	↓ MOL2 SDF SMILES Flexibase

36637816

Analogs

36710335
10461244

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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)	6.81	15.36	-35.23	1	5	1	47	464.586	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.81	12.51	-10.65	0	5	0	46	463.578	9	↓ MOL2 SDF SMILES Flexibase

36637888

Analogs

36637369

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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)	7.45	15.9	-34.75	1	5	1	47	525.492	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.45	13.79	-10.11	0	5	0	46	524.484	9	↓ MOL2 SDF SMILES Flexibase

36637975

Analogs

36707648
36707696

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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)	7.07	16.28	-35.02	1	5	1	47	460.623	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.07	13.77	-12.09	0	5	0	46	459.615	9	↓ MOL2 SDF SMILES Flexibase

36637996

Analogs

10065804

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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)	6.68	15.19	-62.56	1	6	1	56	476.622	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.68	12.9	-14.04	0	6	0	55	475.614	10	↓ MOL2 SDF SMILES Flexibase

36638024

Analogs

36707741
10065850

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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)	7.05	16.08	-39.38	1	6	1	56	490.649	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.05	13.65	-13.5	0	6	0	55	489.641	11	↓ MOL2 SDF SMILES Flexibase

36638057

Analogs

36707814
36710335
36710420

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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)	6.78	15.38	-36.06	1	5	1	47	464.586	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.78	13.27	-15.21	0	5	0	46	463.578	9	↓ MOL2 SDF SMILES Flexibase

36638092

Analogs

36637494

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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)	7.30	15.82	-35.18	1	5	1	47	481.041	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.30	12.95	-13.51	0	5	0	46	480.033	9	↓ MOL2 SDF SMILES Flexibase

36638180

Analogs

36707836
10066117

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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)	6.70	15.23	-40.96	1	6	1	56	476.622	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.70	12.82	-12.22	0	6	0	55	475.614	10	↓ MOL2 SDF SMILES Flexibase

36638223

Analogs

36637602

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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)	7.47	17.16	-58.22	1	5	1	47	474.65	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.47	14.95	-18.69	0	5	0	46	473.642	9	↓ MOL2 SDF SMILES Flexibase

36640364

Analogs

36637635

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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)	7.47	17.27	-57.81	1	5	1	47	474.65	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.47	15.06	-18.26	0	5	0	46	473.642	9	↓ MOL2 SDF SMILES Flexibase

36640431

Analogs

36637665

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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)	7.47	16.59	-34.17	1	5	1	47	474.65	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.47	13.74	-12.87	0	5	0	46	473.642	9	↓ MOL2 SDF SMILES Flexibase

36640490

Analogs

36710611
10066269

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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)	7.08	14.77	-34.81	1	6	1	56	490.649	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.08	12.36	-15.81	0	6	0	55	489.641	10	↓ MOL2 SDF SMILES Flexibase

36640516

Analogs

36710584
10066327

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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)	6.68	13.38	-36.22	1	7	1	65	506.648	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.68	11.75	-16.55	0	7	0	64	505.64	11	↓ MOL2 SDF SMILES Flexibase

36640571

Analogs

10066372

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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)	6.90	15.43	-35.05	1	5	1	47	482.576	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.90	13.32	-11.13	0	5	0	46	481.568	9	↓ MOL2 SDF SMILES Flexibase

36643175

Analogs

36643323
36643352
36643393
36643710
36698978

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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)	6.61	15.19	-49.23	1	5	1	47	446.596	8	↓ MOL2 SDF SMILES Flexibase

36643248

Analogs

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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)	6.22	13.56	-40.36	1	6	1	56	462.595	9	↓ MOL2 SDF SMILES Flexibase

36643276

Analogs

36707975

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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)	6.59	14.76	-50.81	1	6	1	56	476.622	10	↓ MOL2 SDF SMILES Flexibase

36643323

Analogs

36643324
36643531
36705115
36706027
5122294

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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)	6.84	14.79	-39.19	1	5	1	47	467.014	8	↓ MOL2 SDF SMILES Flexibase

36643352

Analogs

36643353
36643424
12140954
9345072

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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)	6.97	14.87	-39.06	1	5	1	47	511.465	8	↓ MOL2 SDF SMILES Flexibase

36643393

Analogs

36643175

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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)	7.08	15.97	-49.03	1	5	1	47	460.623	9	↓ MOL2 SDF SMILES Flexibase

36643424

Analogs

36643710
36707648
36643352

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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)	6.59	15.51	-56.14	1	5	1	47	446.596	8	↓ MOL2 SDF SMILES Flexibase

36643531

Analogs

36707780
36643323

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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)	6.82	15.33	-39.5	1	5	1	47	467.014	8	↓ MOL2 SDF SMILES Flexibase

36643670

Analogs

36643671
36643710
36643750
36698978
36710711

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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)	6.99	16.04	-56.22	1	5	1	47	460.623	8	↓ MOL2 SDF SMILES Flexibase

36643710

Analogs

36706104
36643424
5122580

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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)	6.99	16.15	-55.79	1	5	1	47	460.623	8	↓ MOL2 SDF SMILES Flexibase

36643750

Analogs

36643751
36643770
36706086
36706123
5122613

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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)	6.99	15.85	-49	1	5	1	47	460.623	8	↓ MOL2 SDF SMILES Flexibase

36643770

Analogs

36710611
36643750

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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)	6.59	14.5	-49.44	1	6	1	56	476.622	9	↓ MOL2 SDF SMILES Flexibase

36643806

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36710420

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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	14.4	-38.22	1	5	1	47	468.549	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 103006
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 = 103006 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=103006&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": "103006"        

    });
</script>

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