ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36637366

Analogs

36690298
10066581
10461331

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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)	6.20	13.53	-38.86	1	5	1	47	497.438	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.20	11.05	-6.45	0	5	0	46	496.43	7	↓ MOL2 SDF SMILES Flexibase

36637398

Analogs

36637932

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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)	6.31	14.91	-49.99	1	5	1	47	446.596	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.31	12.43	-9.63	0	5	0	46	445.588	8	↓ MOL2 SDF SMILES Flexibase

36637492

Analogs

36638088
36707776

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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)	6.04	13.45	-38.79	1	5	1	47	452.987	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.04	10.96	-9.58	0	5	0	46	451.979	7	↓ MOL2 SDF SMILES Flexibase

36637597

Analogs

36638218

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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	14.77	-57.74	1	5	1	47	446.596	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.22	12.34	-13.94	0	5	0	46	445.588	7	↓ MOL2 SDF SMILES Flexibase

36637630

Analogs

36640353

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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	15.03	-57.32	1	5	1	47	446.596	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.22	12.44	-13.61	0	5	0	46	445.588	7	↓ MOL2 SDF SMILES Flexibase

36637660

Analogs

36640418
36710461

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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	14.29	-37.83	1	5	1	47	446.596	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.22	11.83	-8.41	0	5	0	46	445.588	7	↓ MOL2 SDF SMILES Flexibase

36637733

Analogs

10460998

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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	14.88	-35.6	1	5	1	47	460.623	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.59	12.46	-8.03	0	5	0	46	459.615	9	↓ MOL2 SDF SMILES Flexibase

36637754

Analogs

10461084

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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)	6.20	13.52	-37	1	6	1	56	476.622	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.20	11.1	-8.42	0	6	0	55	475.614	10	↓ MOL2 SDF SMILES Flexibase

36637779

Analogs

10461162

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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	14.45	-36.83	1	6	1	56	490.649	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.58	12.34	-8.2	0	6	0	55	489.641	11	↓ MOL2 SDF SMILES Flexibase

36637811

Analogs

10461232

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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)	6.31	14.31	-36.93	1	5	1	47	464.586	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.31	12.2	-6.69	0	5	0	46	463.578	9	↓ MOL2 SDF SMILES Flexibase

36637846

Analogs

9151866

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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	14.74	-36.57	1	5	1	47	481.041	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.82	12.33	-6.44	0	5	0	46	480.033	9	↓ MOL2 SDF SMILES Flexibase

36637883

Analogs

36690298
10066581
10461331

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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)	6.95	14.83	-36.59	1	5	1	47	525.492	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.95	12.74	-6.3	0	5	0	46	524.484	9	↓ MOL2 SDF SMILES Flexibase

36637932

Analogs

36637398

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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)	7.06	16.27	-46.57	1	5	1	47	474.65	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.06	13.24	-7.37	0	5	0	46	473.642	10	↓ MOL2 SDF SMILES Flexibase

36637970

Analogs

10065757

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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	15.78	-53.65	1	5	1	47	460.623	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.57	13.32	-13.28	0	5	0	46	459.615	9	↓ MOL2 SDF SMILES Flexibase

36637993

Analogs

10065798

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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)	6.18	14.21	-58.31	1	6	1	56	476.622	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.18	12.05	-17.41	0	6	0	55	475.614	10	↓ MOL2 SDF SMILES Flexibase

36638020

Analogs

10065841

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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)	6.55	15.67	-39.14	1	6	1	56	490.649	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.55	13.12	-11.74	0	6	0	55	489.641	11	↓ MOL2 SDF SMILES Flexibase

36638052

Analogs

36707811

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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)	6.28	14.31	-37.35	1	5	1	47	464.586	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.28	12.18	-10.61	0	5	0	46	463.578	9	↓ MOL2 SDF SMILES Flexibase

36638088

Analogs

36637492

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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)	6.80	14.77	-36.59	1	5	1	47	481.041	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.80	12.62	-9.31	0	5	0	46	480.033	9	↓ MOL2 SDF SMILES Flexibase

36638177

Analogs

10066111

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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)	6.20	15.1	-42.95	1	6	1	56	476.622	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.20	12.68	-9.47	0	6	0	55	475.614	10	↓ MOL2 SDF SMILES Flexibase

36638218

Analogs

36637597

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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	16.32	-53.17	1	5	1	47	474.65	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.97	14.03	-13.28	0	5	0	46	473.642	9	↓ MOL2 SDF SMILES Flexibase

36640353

Analogs

36637630

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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	16.43	-53.36	1	5	1	47	474.65	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.97	13.97	-12.88	0	5	0	46	473.642	9	↓ MOL2 SDF SMILES Flexibase

36640418

Analogs

36637660

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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	15.54	-35.59	1	5	1	47	474.65	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.97	13.11	-8.18	0	5	0	46	473.642	9	↓ MOL2 SDF SMILES Flexibase

36640481

Analogs

10066263

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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	14.17	-36.82	1	6	1	56	490.649	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.58	12.05	-11.31	0	6	0	55	489.641	10	↓ MOL2 SDF SMILES Flexibase

36640515

Analogs

10066316

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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)	6.18	12.78	-38.11	1	7	1	65	506.648	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.18	10.66	-12.32	0	7	0	64	505.64	11	↓ MOL2 SDF SMILES Flexibase

36640563

Analogs

9604205

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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)	6.40	14.38	-36.87	1	5	1	47	482.576	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.40	11.95	-7.12	0	5	0	46	481.568	9	↓ MOL2 SDF SMILES Flexibase

36643236

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)	5.72	12.85	-39.64	1	6	1	56	462.595	9	↓ MOL2 SDF SMILES Flexibase

36643271

Analogs

36706002

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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	14.5	-51.16	1	6	1	56	476.622	10	↓ MOL2 SDF SMILES Flexibase

36643292

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)	5.82	13.64	-39.28	1	5	1	47	450.559	8	↓ MOL2 SDF SMILES Flexibase

36643319

Analogs

36643523
36706026
5122287
4359652

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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)	6.34	14.1	-38.82	1	5	1	47	467.014	8	↓ MOL2 SDF SMILES Flexibase

36643350

Analogs

12140947
12140955

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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)	6.47	14.2	-38.88	1	5	1	47	511.465	8	↓ MOL2 SDF SMILES Flexibase

36643388

Analogs

5122307

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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	15.72	-50.36	1	5	1	47	460.623	9	↓ MOL2 SDF SMILES Flexibase

36643419

Analogs

4359680

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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	15.19	-57.71	1	5	1	47	446.596	8	↓ MOL2 SDF SMILES Flexibase

36643460

Analogs

36705091

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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)	6.07	14.69	-60.35	1	6	1	56	476.622	10	↓ MOL2 SDF SMILES Flexibase

36643523

Analogs

36707776
36643319
36643519

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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)	6.32	14.29	-39.76	1	5	1	47	467.014	8	↓ MOL2 SDF SMILES Flexibase

36643664

Analogs

5122531

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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	15.75	-58	1	5	1	47	460.623	8	↓ MOL2 SDF SMILES Flexibase

36643705

Analogs

5122563

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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	15.84	-57.38	1	5	1	47	460.623	8	↓ MOL2 SDF SMILES Flexibase

36643746

Analogs

36706085
5122600
5122614

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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	15.59	-50.23	1	5	1	47	460.623	8	↓ MOL2 SDF SMILES Flexibase

36643767

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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)	6.09	14.23	-49.48	1	6	1	56	476.622	9	↓ MOL2 SDF SMILES Flexibase

36643803

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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)	5.92	13.71	-39.18	1	5	1	47	468.549	8	↓ MOL2 SDF SMILES Flexibase

946514

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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)	5.56	0.05	-14.78	1	4	0	51	360.438	4	↓ MOL2 SDF SMILES Flexibase

946515

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36710371

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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)	5.92	-1.16	-9.37	1	4	0	51	425.307	4	↓ MOL2 SDF SMILES Flexibase

949337

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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)	5.17	-0.26	-14.57	1	5	0	60	376.437	5	↓ MOL2 SDF SMILES Flexibase

949338

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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)	5.07	11.26	-13.97	1	7	0	97	391.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.14	9.63	-37.49	0	7	-1	103	390.4	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 103028
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 = 103028 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=103028&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": "103028"        

    });
</script>

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