ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

19433479

Analogs

36169206
36169207

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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)	2.24	6.07	-118.54	4	2	2	32	212.381	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	4.57	-43.13	3	2	1	31	211.373	2	↓ MOL2 SDF SMILES Flexibase

19433480

Analogs

36169206
36169207

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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)	2.24	6.23	-121.7	4	2	2	32	212.381	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	4.35	-43.16	3	2	1	31	211.373	2	↓ MOL2 SDF SMILES Flexibase

19433482

Analogs

36169206
36169207

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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)	2.24	6.22	-118.98	4	2	2	32	212.381	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	4.64	-43.99	3	2	1	31	211.373	2	↓ MOL2 SDF SMILES Flexibase

36128411

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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)	0.17	1.56	-110.19	5	3	2	52	200.326	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.17	1.17	-30.82	4	3	1	51	199.318	2	↓ MOL2 SDF SMILES Flexibase

36128412

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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)	0.17	1.61	-103.3	5	3	2	52	200.326	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.17	1.23	-31.01	4	3	1	51	199.318	2	↓ MOL2 SDF SMILES Flexibase

36128413

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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)	0.17	1.49	-106.94	5	3	2	52	200.326	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.17	1.11	-32.72	4	3	1	51	199.318	2	↓ MOL2 SDF SMILES Flexibase

36128414

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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)	0.17	1.56	-108.25	5	3	2	52	200.326	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.17	1.18	-31.03	4	3	1	51	199.318	2	↓ MOL2 SDF SMILES Flexibase

36128605

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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)	0.29	3.11	-118.58	5	4	2	61	241.379	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.29	2.72	-40.04	4	4	1	60	240.371	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.29	1.76	-44.63	4	4	1	60	240.371	3	↓ MOL2 SDF SMILES Flexibase

36128606

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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)	0.29	3.25	-120.11	5	4	2	61	241.379	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.29	2.88	-41.69	4	4	1	60	240.371	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.29	0.74	-48.16	4	4	1	60	240.371	3	↓ MOL2 SDF SMILES Flexibase

36128607

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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)	0.29	3.35	-120.12	5	4	2	61	241.379	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.29	2.97	-39.97	4	4	1	60	240.371	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.29	1.17	-54.61	4	4	1	60	240.371	3	↓ MOL2 SDF SMILES Flexibase

36128608

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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)	0.29	3.11	-115.43	5	4	2	61	241.379	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.29	2.73	-40.22	4	4	1	60	240.371	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.29	1.78	-48.74	4	4	1	60	240.371	3	↓ MOL2 SDF SMILES Flexibase

22999196

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)	1.37	5.39	-39.7	3	5	1	63	294.419	6	↓ MOL2 SDF SMILES Flexibase

22999218

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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)	0.73	3.97	-40.44	3	5	1	63	268.381	4	↓ MOL2 SDF SMILES Flexibase

37083088

Analogs

39001867
32445552

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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)	2.39	6.01	-107.81	4	2	2	32	212.381	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	4.32	-40.78	3	2	1	31	211.373	3	↓ MOL2 SDF SMILES Flexibase

37083089

Analogs

39001867
32445552

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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)	2.39	5.58	-114.28	4	2	2	32	212.381	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	3.75	-42.31	3	2	1	31	211.373	3	↓ MOL2 SDF SMILES Flexibase

37083156

Analogs

38202336
39134159
39134161
39141189
39141192

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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)	1.87	6.04	-112.26	4	2	2	32	198.354	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.87	5.93	-25.56	3	2	1	30	197.346	2	↓ MOL2 SDF SMILES Flexibase

37083157

Analogs

38202336
39134159
39134161
39141189
39141192

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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)	1.87	5.93	-112.91	4	2	2	32	198.354	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.87	5.95	-25.45	3	2	1	30	197.346	2	↓ MOL2 SDF SMILES Flexibase

62844118

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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)	0.86	5.35	-53.41	2	4	0	65	227.304	2	↓ MOL2 SDF SMILES Flexibase

62844119

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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)	0.86	4.8	-52.55	2	4	0	65	227.304	2	↓ MOL2 SDF SMILES Flexibase

62844120

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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)	0.86	4.7	-53.23	2	4	0	65	227.304	2	↓ MOL2 SDF SMILES Flexibase

62844121

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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)	0.86	5.21	-53.5	2	4	0	65	227.304	2	↓ MOL2 SDF SMILES Flexibase

62844362

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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)	2.00	8.04	-53.98	1	3	0	45	211.305	2	↓ MOL2 SDF SMILES Flexibase

62846350

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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	5.82	-36.7	2	4	0	65	241.331	3	↓ MOL2 SDF SMILES Flexibase

62846351

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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	5.27	-42.62	2	4	0	65	241.331	3	↓ MOL2 SDF SMILES Flexibase

62846352

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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	5.22	-44.43	2	4	0	65	241.331	3	↓ MOL2 SDF SMILES Flexibase

62846353

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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	5.75	-37.77	2	4	0	65	241.331	3	↓ MOL2 SDF SMILES Flexibase

62846623

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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)	2.34	8.58	-40.64	1	3	0	45	225.332	3	↓ MOL2 SDF SMILES Flexibase

62847020

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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)	1.75	6.58	-52.98	2	4	0	65	255.358	4	↓ MOL2 SDF SMILES Flexibase

62847021

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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)	1.75	6.1	-44.68	2	4	0	65	255.358	4	↓ MOL2 SDF SMILES Flexibase

62847022

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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)	1.75	5.92	-42.67	2	4	0	65	255.358	4	↓ MOL2 SDF SMILES Flexibase

62847023

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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)	1.75	6.44	-52.89	2	4	0	65	255.358	4	↓ MOL2 SDF SMILES Flexibase

62875892

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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)	0.86	5.54	-46.64	2	4	0	65	227.304	2	↓ MOL2 SDF SMILES Flexibase

62875893

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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)	0.86	5.48	-44.01	2	4	0	65	227.304	2	↓ MOL2 SDF SMILES Flexibase

62876676

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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)	2.00	8.24	-46.99	1	3	0	45	211.305	2	↓ MOL2 SDF SMILES Flexibase

62876677

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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)	2.00	8.2	-46.6	1	3	0	45	211.305	2	↓ MOL2 SDF SMILES Flexibase

62877289

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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	6.01	-45.58	2	4	0	65	241.331	3	↓ MOL2 SDF SMILES Flexibase

62877290

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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	6.75	-35.83	2	4	0	65	241.331	3	↓ MOL2 SDF SMILES Flexibase

62877591

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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)	2.34	8.76	-34.36	1	3	0	45	225.332	3	↓ MOL2 SDF SMILES Flexibase

62877592

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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)	2.34	8.66	-45.35	1	3	0	45	225.332	3	↓ MOL2 SDF SMILES Flexibase

62877947

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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)	1.75	6.77	-45.81	2	4	0	65	255.358	4	↓ MOL2 SDF SMILES Flexibase

62877948

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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)	1.75	7.51	-35.74	2	4	0	65	255.358	4	↓ MOL2 SDF SMILES Flexibase

62878180

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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)	2.90	9.52	-34.31	1	3	0	45	239.359	4	↓ MOL2 SDF SMILES Flexibase

62878183

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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)	2.90	9.42	-45.55	1	3	0	45	239.359	4	↓ MOL2 SDF SMILES Flexibase

62952178

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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)	2.31	6.33	-110.63	4	2	2	32	226.408	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	4.98	-41.19	3	2	1	31	225.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	5.95	-30.26	3	2	1	30	225.4	3	↓ MOL2 SDF SMILES Flexibase

62952179

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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)	2.31	6.47	-106.96	4	2	2	32	226.408	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	6.09	-30.25	3	2	1	30	225.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	3.97	-42.2	3	2	1	31	225.4	3	↓ MOL2 SDF SMILES Flexibase

62952180

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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)	2.31	6.57	-107.2	4	2	2	32	226.408	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	4.39	-44.09	3	2	1	31	225.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	6.2	-31.77	3	2	1	30	225.4	3	↓ MOL2 SDF SMILES Flexibase

62952181

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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)	2.31	6.33	-110.66	4	2	2	32	226.408	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	5	-41.21	3	2	1	31	225.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	5.94	-30.75	3	2	1	30	225.4	3	↓ MOL2 SDF SMILES Flexibase

62952231

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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)	2.64	6.79	-111.73	4	2	2	32	240.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	5.42	-41.26	3	2	1	31	239.427	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	6.41	-31.24	3	2	1	30	239.427	4	↓ MOL2 SDF SMILES Flexibase

62952232

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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)	2.64	6.94	-108.03	4	2	2	32	240.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	4.44	-42.14	3	2	1	31	239.427	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	6.56	-32.26	3	2	1	30	239.427	4	↓ MOL2 SDF SMILES Flexibase

62952233

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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)	2.64	7.04	-108.25	4	2	2	32	240.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	6.65	-30.95	3	2	1	30	239.427	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	4.86	-44.37	3	2	1	31	239.427	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 25234
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 = 25234 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=25234&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": "25234"        

    });
</script>

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