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ZINC Item

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52920430

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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	6.35	-38.39	2	3	1	29	289.443	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.23	8.82	-107.1	3	3	2	30	290.451	6	↓ MOL2 SDF SMILES Flexibase

52921793

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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)	3.20	8.85	-34.95	2	3	1	29	289.443	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.20	9.03	-101.17	3	3	2	30	290.451	6	↓ MOL2 SDF SMILES Flexibase

52926092

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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)	2.23	7.6	-40.76	2	5	1	62	276.36	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.23	6.41	-54.23	2	5	1	66	276.36	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	8.77	-123.12	3	5	2	67	277.368	4	↓ MOL2 SDF SMILES Flexibase

36967529

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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)	3.60	9.79	-32.28	2	2	1	16	273.444	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	10.33	-100.46	3	2	2	21	274.452	4	↓ MOL2 SDF SMILES Flexibase

36967531

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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)	3.60	10.53	-30.91	2	2	1	16	273.444	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	10.39	-97.34	3	2	2	21	274.452	4	↓ MOL2 SDF SMILES Flexibase

36968094

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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)	3.76	9.25	-33.68	2	2	1	16	291.434	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.76	9.89	-108.25	3	2	2	21	292.442	4	↓ MOL2 SDF SMILES Flexibase

36968096

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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)	3.76	10.6	-33.82	2	2	1	16	291.434	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.76	10.32	-104.78	3	2	2	21	292.442	4	↓ MOL2 SDF SMILES Flexibase

36975354

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28530580
28530498

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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)	4.28	9.66	-32.77	2	2	1	16	307.889	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.28	10.49	-106.2	3	2	2	21	308.897	4	↓ MOL2 SDF SMILES Flexibase

36975356

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28530580
28530498

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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)	4.28	11.06	-32.31	2	2	1	16	307.889	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.28	10.82	-105.59	3	2	2	21	308.897	4	↓ MOL2 SDF SMILES Flexibase

37067412

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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)	2.51	8.32	-33.7	2	3	1	26	289.443	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.51	9.07	-100.57	3	3	2	30	290.451	5	↓ MOL2 SDF SMILES Flexibase

37067414

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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)	2.51	7.61	-34.16	2	3	1	26	289.443	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.51	8.5	-107.55	3	3	2	30	290.451	5	↓ MOL2 SDF SMILES Flexibase

37074633

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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	6.94	-36.23	2	3	1	26	293.406	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.00	7.95	-111.38	3	3	2	30	294.414	4	↓ MOL2 SDF SMILES Flexibase

37074634

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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	8.86	-36.23	2	3	1	26	293.406	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.00	8.6	-108.91	3	3	2	30	294.414	4	↓ MOL2 SDF SMILES Flexibase

37089877

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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	7.03	-32.3	2	3	1	26	293.406	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.00	8.17	-103.52	3	3	2	30	294.414	4	↓ MOL2 SDF SMILES Flexibase

37089878

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14629031
14629033

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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	7.27	-33.12	2	3	1	26	293.406	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.00	8.12	-103.27	3	3	2	30	294.414	4	↓ MOL2 SDF SMILES Flexibase

37103446

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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)	3.68	10.69	-31.24	2	2	1	16	273.444	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.68	10.47	-100.92	3	2	2	21	274.452	3	↓ MOL2 SDF SMILES Flexibase

37103447

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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)	3.68	8.74	-31.71	2	2	1	16	273.444	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.68	9.84	-104.97	3	2	2	21	274.452	3	↓ MOL2 SDF SMILES Flexibase

37105912

Analogs

42298870
20064289

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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)	3.65	7.54	-34.51	2	3	1	26	354.312	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.65	8.55	-109.27	3	3	2	30	355.32	4	↓ MOL2 SDF SMILES Flexibase

37105913

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42298870
20064289

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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)	3.65	9.46	-34.45	2	3	1	26	354.312	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.65	9.19	-106.82	3	3	2	30	355.32	4	↓ MOL2 SDF SMILES Flexibase

37107924

Analogs

34929046

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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	7.92	-33.87	2	3	1	26	289.443	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.29	8.84	-106.13	3	3	2	30	290.451	5	↓ MOL2 SDF SMILES Flexibase

37107925

Analogs

34929046

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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	9.47	-32.21	2	3	1	26	289.443	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.29	9.51	-102.12	3	3	2	30	290.451	5	↓ MOL2 SDF SMILES Flexibase

62998862

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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	6.42	-31.52	3	3	1	37	261.389	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	6.21	-98.72	4	3	2	41	262.397	4	↓ MOL2 SDF SMILES Flexibase

63019960

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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)	3.97	7.15	-37.37	2	2	1	20	287.471	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.97	9.2	-97.38	3	2	2	21	288.479	5	↓ MOL2 SDF SMILES Flexibase

55019650

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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)	1.93	6.26	-38.61	2	3	1	44	270.4	4	↓ MOL2 SDF SMILES Flexibase

55019651

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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	7.12	-37.84	2	3	1	44	284.427	5	↓ MOL2 SDF SMILES Flexibase

70092574

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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)	2.96	6.83	-39.3	2	3	1	44	284.427	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.96	8.82	-105.98	3	3	2	45	285.435	4	↓ MOL2 SDF SMILES Flexibase

49257395

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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)	3.12	6.54	-37.12	2	2	1	20	259.417	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	9.05	-104.89	3	2	2	21	260.425	3	↓ MOL2 SDF SMILES Flexibase

49257397

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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)	3.49	7.78	-38.65	2	2	1	20	273.444	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.49	9.54	-105.23	3	2	2	21	274.452	4	↓ MOL2 SDF SMILES Flexibase

49257399

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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)	4.00	8.53	-38.75	2	2	1	20	287.471	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.00	10.28	-106.85	3	2	2	21	288.479	5	↓ MOL2 SDF SMILES Flexibase

41664377

Analogs

19889164

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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)	2.35	4.62	-38.71	2	3	1	29	261.389	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	7.09	-107.17	3	3	2	30	262.397	4	↓ MOL2 SDF SMILES Flexibase

41664383

Analogs

19939742

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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)	2.73	5.55	-38.61	2	3	1	29	275.416	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	8.01	-107.15	3	3	2	30	276.424	5	↓ MOL2 SDF SMILES Flexibase

41664390

Analogs

19868174

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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	7.5	-33.7	2	3	1	29	261.389	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	7.69	-96.51	3	3	2	30	262.397	4	↓ MOL2 SDF SMILES Flexibase

41664410

Analogs

14629111

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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)	3.17	6.89	-37.99	2	2	1	20	259.417	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.17	8.94	-106.12	3	2	2	21	260.425	5	↓ MOL2 SDF SMILES Flexibase

37718965

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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)	2.69	7.45	-32.1	2	2	1	16	245.39	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	6.29	-39.3	2	2	1	20	245.39	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	8.64	-105.23	3	2	2	21	246.398	3	↓ MOL2 SDF SMILES Flexibase

49514866

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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)	3.66	9.87	-32.21	2	2	1	16	324.286	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.66	9.91	-104.68	3	2	2	21	325.294	3	↓ MOL2 SDF SMILES Flexibase

49514869

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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)	3.66	8.31	-33.37	2	2	1	16	324.286	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.66	9.24	-108.9	3	2	2	21	325.294	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 35624
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 = 35624 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=35624&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": "35624"        

    });
</script>

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