ZINC 12

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ZINC Item

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50245500

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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)	2.44	3.53	-46.46	3	2	1	31	290.25	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	5.66	-34.39	3	2	1	30	290.25	3	↓ MOL2 SDF SMILES Flexibase

50245501

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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)	2.44	3.56	-45.23	3	2	1	31	290.25	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	5.62	-34.28	3	2	1	30	290.25	3	↓ MOL2 SDF SMILES Flexibase

50245510

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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)	2.30	4.45	-44.87	3	2	1	31	239.408	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	6.51	-30.44	3	2	1	30	239.408	4	↓ MOL2 SDF SMILES Flexibase

50245511

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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)	2.30	4.42	-45.91	3	2	1	31	239.408	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	6.54	-30.44	3	2	1	30	239.408	4	↓ MOL2 SDF SMILES Flexibase

53648405

Analogs

42390251
42390255

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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	5.35	-43.34	2	2	1	20	259.826	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	7.68	-117.88	3	2	2	21	260.834	5	↓ MOL2 SDF SMILES Flexibase

53648406

Analogs

42390251
42390255

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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	5.33	-43.1	2	2	1	20	259.826	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	7.64	-117	3	2	2	21	260.834	5	↓ MOL2 SDF SMILES Flexibase

53648407

Analogs

42390261
42390259

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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)	2.77	5.45	-43.37	2	2	1	20	304.277	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.77	7.79	-118.13	3	2	2	21	305.285	5	↓ MOL2 SDF SMILES Flexibase

53648408

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42390261
42390259

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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)	2.77	5.43	-43.19	2	2	1	20	304.277	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.77	7.74	-117.26	3	2	2	21	305.285	5	↓ MOL2 SDF SMILES Flexibase

53648409

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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)	1.84	5.8	-35	2	2	1	20	225.381	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	7.61	-110.05	3	2	2	21	226.389	5	↓ MOL2 SDF SMILES Flexibase

53648410

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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)	1.84	5.91	-38.02	2	2	1	20	225.381	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	7.74	-113.95	3	2	2	21	226.389	5	↓ MOL2 SDF SMILES Flexibase

53648413

Analogs

42390283
42390286

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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)	2.63	6.32	-41.07	2	2	1	20	253.435	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.63	8.63	-111.25	3	2	2	21	254.443	6	↓ MOL2 SDF SMILES Flexibase

53648414

Analogs

42390283
42390286

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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)	2.63	7.52	-35.13	2	2	1	20	253.435	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.63	9.32	-110.57	3	2	2	21	254.443	6	↓ MOL2 SDF SMILES Flexibase

53648567

Analogs

43675802
43675803

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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)	2.58	6.43	-31.79	2	2	1	20	304.277	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.58	8.22	-102.39	3	2	2	21	305.285	5	↓ MOL2 SDF SMILES Flexibase

53648568

Analogs

43675802
43675803

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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)	2.58	6.51	-32.11	2	2	1	20	304.277	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.58	8.29	-102.85	3	2	2	21	305.285	5	↓ MOL2 SDF SMILES Flexibase

53648569

Analogs

43687674
43687675

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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)	2.58	5.34	-42.38	2	2	1	20	304.277	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.58	7.67	-115.76	3	2	2	21	305.285	5	↓ MOL2 SDF SMILES Flexibase

53648570

Analogs

43687674
43687675

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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)	2.58	6.53	-37.79	2	2	1	20	304.277	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.58	8.35	-116.67	3	2	2	21	305.285	5	↓ MOL2 SDF SMILES Flexibase

53648603

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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)	3.15	7.18	-37.62	2	2	1	20	273.853	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	9	-118.16	3	2	2	21	274.861	6	↓ MOL2 SDF SMILES Flexibase

53648604

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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)	3.15	6.09	-44.21	2	2	1	20	273.853	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	8.4	-119.23	3	2	2	21	274.861	6	↓ MOL2 SDF SMILES Flexibase

53648605

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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)	3.28	7.29	-37.65	2	2	1	20	318.304	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.28	9.11	-118.37	3	2	2	21	319.312	6	↓ MOL2 SDF SMILES Flexibase

53648606

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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)	3.28	6.19	-44.22	2	2	1	20	318.304	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.28	8.5	-119.52	3	2	2	21	319.312	6	↓ MOL2 SDF SMILES Flexibase

53648607

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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	6.56	-35.84	2	2	1	20	239.408	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.34	8.37	-112.47	3	2	2	21	240.416	6	↓ MOL2 SDF SMILES Flexibase

53648608

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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	6.67	-38.88	2	2	1	20	239.408	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.34	8.49	-116.56	3	2	2	21	240.416	6	↓ MOL2 SDF SMILES Flexibase

53648611

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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)	3.14	8.17	-35.69	2	2	1	20	267.462	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	10	-112.84	3	2	2	21	268.47	7	↓ MOL2 SDF SMILES Flexibase

53648612

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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)	3.14	8.29	-38.77	2	2	1	20	267.462	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	10.11	-116.96	3	2	2	21	268.47	7	↓ MOL2 SDF SMILES Flexibase

53648759

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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)	3.08	7.18	-32.26	2	2	1	20	318.304	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	8.99	-104.25	3	2	2	21	319.312	6	↓ MOL2 SDF SMILES Flexibase

53648760

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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)	3.08	7.26	-32.63	2	2	1	20	318.304	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	9.04	-104.79	3	2	2	21	319.312	6	↓ MOL2 SDF SMILES Flexibase

53648761

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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)	3.08	7.17	-38.57	2	2	1	20	318.304	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	8.99	-118.25	3	2	2	21	319.312	6	↓ MOL2 SDF SMILES Flexibase

53648762

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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)	3.08	7.28	-38.74	2	2	1	20	318.304	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	9.1	-119.22	3	2	2	21	319.312	6	↓ MOL2 SDF SMILES Flexibase

53648826

Analogs

42390251
42390255

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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)	3.29	5.87	-41.87	2	2	1	20	273.853	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.29	8.2	-116.86	3	2	2	21	274.861	5	↓ MOL2 SDF SMILES Flexibase

53648829

Analogs

42390251
42390255

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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)	3.29	7.07	-39.1	2	2	1	20	273.853	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.29	8.87	-119.81	3	2	2	21	274.861	5	↓ MOL2 SDF SMILES Flexibase

53648830

Analogs

42390261
42390259

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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)	3.42	5.98	-41.99	2	2	1	20	318.304	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.42	8.3	-117.46	3	2	2	21	319.312	5	↓ MOL2 SDF SMILES Flexibase

53648833

Analogs

42390261
42390259

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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)	3.42	7.18	-39.19	2	2	1	20	318.304	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.42	8.99	-119.96	3	2	2	21	319.312	5	↓ MOL2 SDF SMILES Flexibase

53648835

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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)	2.49	5.25	-39.9	2	2	1	20	239.408	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.49	7.57	-110.74	3	2	2	21	240.416	5	↓ MOL2 SDF SMILES Flexibase

53648836

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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)	2.49	5.23	-39.8	2	2	1	20	239.408	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.49	7.55	-110.28	3	2	2	21	240.416	5	↓ MOL2 SDF SMILES Flexibase

53648842

Analogs

42390283
42390286

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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)	3.28	7.99	-36.05	2	2	1	20	267.462	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.28	9.78	-114.02	3	2	2	21	268.47	6	↓ MOL2 SDF SMILES Flexibase

53648844

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42390283
42390286

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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)	3.28	8.04	-34.22	2	2	1	20	267.462	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.28	9.83	-109.66	3	2	2	21	268.47	6	↓ MOL2 SDF SMILES Flexibase

53649147

Analogs

43675802
43675803

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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)	3.23	6.95	-30.71	2	2	1	20	318.304	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.23	8.76	-101.2	3	2	2	21	319.312	5	↓ MOL2 SDF SMILES Flexibase

53649149

Analogs

43675802
43675803

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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)	3.23	7.03	-30.25	2	2	1	20	318.304	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.23	8.79	-101.46	3	2	2	21	319.312	5	↓ MOL2 SDF SMILES Flexibase

53649151

Analogs

43687674
43687675

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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)	3.23	5.85	-41.04	2	2	1	20	318.304	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.23	8.19	-114.99	3	2	2	21	319.312	5	↓ MOL2 SDF SMILES Flexibase

53649153

Analogs

43687674
43687675

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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)	3.23	7.06	-36.86	2	2	1	20	318.304	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.23	8.87	-115.84	3	2	2	21	319.312	5	↓ MOL2 SDF SMILES Flexibase

53649611

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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)	3.80	6.28	-40.33	2	2	1	20	287.88	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.80	8.62	-115.69	3	2	2	21	288.888	5	↓ MOL2 SDF SMILES Flexibase

53649613

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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)	3.80	7.5	-37.98	2	2	1	20	287.88	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.80	9.3	-118.59	3	2	2	21	288.888	5	↓ MOL2 SDF SMILES Flexibase

53649614

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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)	3.93	6.39	-40.47	2	2	1	20	332.331	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.93	8.72	-115.89	3	2	2	21	333.339	5	↓ MOL2 SDF SMILES Flexibase

53649617

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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)	3.93	7.6	-38.09	2	2	1	20	332.331	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.93	9.41	-118.91	3	2	2	21	333.339	5	↓ MOL2 SDF SMILES Flexibase

53649618

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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)	3.00	6.75	-32.37	2	2	1	20	253.435	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.00	8.58	-107.91	3	2	2	21	254.443	5	↓ MOL2 SDF SMILES Flexibase

53649621

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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)	3.00	6.88	-35.32	2	2	1	20	253.435	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.00	8.68	-111.92	3	2	2	21	254.443	5	↓ MOL2 SDF SMILES Flexibase

53649626

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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)	3.80	7.26	-38.1	2	2	1	20	281.489	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.80	9.58	-108.87	3	2	2	21	282.497	6	↓ MOL2 SDF SMILES Flexibase

53649629

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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)	3.80	7.28	-38.37	2	2	1	20	281.489	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.80	9.61	-109.83	3	2	2	21	282.497	6	↓ MOL2 SDF SMILES Flexibase

53649884

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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)	3.74	7.38	-28.9	2	2	1	20	332.331	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.74	9.18	-99.47	3	2	2	21	333.339	5	↓ MOL2 SDF SMILES Flexibase

53649886

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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)	3.74	6	-38	2	2	1	20	332.331	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.74	8.3	-106.22	3	2	2	21	333.339	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 10225
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 = 10225 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=10225&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": "10225"        

    });
</script>

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