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ZINC Item

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66182711

Analogs

43461304
43461305

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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)	5.54	9.94	-5.65	2	3	0	33	352.865	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.54	10.54	-40.45	3	3	1	38	353.873	8	↓ MOL2 SDF SMILES Flexibase

66182772

Analogs

43461304
43461305
43461308
43461318
43461321

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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)	5.50	12.13	-5.28	1	3	0	24	346.474	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.50	12.73	-37.35	2	3	1	29	347.482	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.50	12.22	-21.34	2	3	0	26	347.482	9	↓ MOL2 SDF SMILES Flexibase

66183025

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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)	5.30	10.09	-5.77	2	3	0	33	332.447	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.30	10.69	-37.96	3	3	1	38	333.455	8	↓ MOL2 SDF SMILES Flexibase

66183083

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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)	4.88	9.42	-5.62	2	3	0	33	318.42	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.88	10.02	-37.94	3	3	1	38	319.428	8	↓ MOL2 SDF SMILES Flexibase

66183148

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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)	5.51	10.01	-5.43	2	3	0	33	352.865	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.51	10.62	-38.45	3	3	1	38	353.873	8	↓ MOL2 SDF SMILES Flexibase

66183213

Analogs

43461304
43461305
43461308

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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	9.94	-5.85	2	3	0	33	352.865	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.56	10.54	-40.63	3	3	1	38	353.873	8	↓ MOL2 SDF SMILES Flexibase

66183282

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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)	5.71	10.64	-5.84	2	3	0	33	346.474	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.71	11.25	-37.78	3	3	1	38	347.482	8	↓ MOL2 SDF SMILES Flexibase

66183349

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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)	5.71	10.89	-5.83	2	3	0	33	346.474	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.71	11.49	-38.2	3	3	1	38	347.482	8	↓ MOL2 SDF SMILES Flexibase

66183414

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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)	5.31	9.64	-7.08	2	4	0	43	362.473	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.31	10.24	-40.1	3	4	1	47	363.481	10	↓ MOL2 SDF SMILES Flexibase

66183474

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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)	5.04	9.49	-6.51	2	3	0	33	336.41	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.04	10.09	-41.8	3	3	1	38	337.418	8	↓ MOL2 SDF SMILES Flexibase

66183604

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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)	4.94	8.71	-7.19	2	4	0	43	348.446	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.94	9.32	-40.09	3	4	1	47	349.454	9	↓ MOL2 SDF SMILES Flexibase

66183665

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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)	5.15	11.33	-5.75	2	3	0	33	360.501	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.15	11.92	-39.38	3	3	1	38	361.509	8	↓ MOL2 SDF SMILES Flexibase

66183852

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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)	5.71	10.74	-5.86	2	3	0	33	346.474	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.71	11.35	-38.08	3	3	1	38	347.482	8	↓ MOL2 SDF SMILES Flexibase

66183910

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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)	5.71	10.89	-5.91	2	3	0	33	346.474	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.71	11.49	-38.46	3	3	1	38	347.482	8	↓ MOL2 SDF SMILES Flexibase

66183972

Analogs

43461308

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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)	5.91	10.65	-5.78	2	3	0	33	366.892	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.91	11.25	-40.91	3	3	1	38	367.9	8	↓ MOL2 SDF SMILES Flexibase

66184079

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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)	5.33	10.1	-5.69	2	3	0	33	332.447	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.33	10.7	-37.86	3	3	1	38	333.455	8	↓ MOL2 SDF SMILES Flexibase

66188305

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)	4.91	8.72	-7.07	2	4	0	43	348.446	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.91	9.32	-40.21	3	4	1	47	349.454	9	↓ MOL2 SDF SMILES Flexibase

66188754

Analogs

43461308

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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)	5.93	10.52	-6.27	2	3	0	33	366.892	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.93	11.12	-38.73	3	3	1	38	367.9	8	↓ MOL2 SDF SMILES Flexibase

66188925

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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)	5.68	10.78	-5.91	2	3	0	33	346.474	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.68	11.38	-38.29	3	3	1	38	347.482	8	↓ MOL2 SDF SMILES Flexibase

66189035

Analogs

43461304
43461318
43461321

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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)	5.13	11.19	-5.53	1	3	0	24	332.447	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.13	11.62	-21.23	2	3	0	26	333.455	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.13	11.79	-36.99	2	3	1	29	333.455	8	↓ MOL2 SDF SMILES Flexibase

66189163

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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)	4.89	8.84	-6.52	2	4	0	43	348.446	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.89	9.45	-37.92	3	4	1	47	349.454	9	↓ MOL2 SDF SMILES Flexibase

66189228

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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)	5.27	9.77	-6.32	2	4	0	43	362.473	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.27	10.37	-37.59	3	4	1	47	363.481	10	↓ MOL2 SDF SMILES Flexibase

66189506

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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)	5.00	9.51	-6.12	2	3	0	33	336.41	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.00	10.12	-39.21	3	3	1	38	337.418	8	↓ MOL2 SDF SMILES Flexibase

66189566

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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)	4.75	10.68	-5.63	2	3	0	33	346.474	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.75	11.28	-39.24	3	3	1	38	347.482	8	↓ MOL2 SDF SMILES Flexibase

66189732

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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)	5.21	11.82	-5.15	2	3	0	33	360.501	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.21	12.43	-35.76	3	3	1	38	361.509	9	↓ MOL2 SDF SMILES Flexibase

66189785

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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)	5.93	10.73	-6.1	2	3	0	33	366.892	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.93	11.33	-39	3	3	1	38	367.9	8	↓ MOL2 SDF SMILES Flexibase

66190120

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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	10.44	-6.87	2	4	0	43	376.5	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.82	11.04	-39.92	3	4	1	47	377.508	11	↓ MOL2 SDF SMILES Flexibase

66190202

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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)	5.68	10.26	-6.86	2	4	0	43	376.5	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.68	10.84	-44.25	3	4	1	47	377.508	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.68	10.87	-40.37	3	4	1	47	377.508	10	↓ MOL2 SDF SMILES Flexibase

66190276

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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)	5.87	11.48	-5.37	2	3	0	33	360.501	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.87	12.09	-38.02	3	3	1	38	361.509	9	↓ MOL2 SDF SMILES Flexibase

66190383

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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)	5.79	10.45	-6.74	2	4	0	43	376.5	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.79	11.05	-39.94	3	4	1	47	377.508	11	↓ MOL2 SDF SMILES Flexibase

66190441

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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)	5.29	9.65	-6.94	2	4	0	43	362.473	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.29	10.25	-40.03	3	4	1	47	363.481	10	↓ MOL2 SDF SMILES Flexibase

66190498

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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)	5.63	10.39	-6.12	2	4	0	43	376.5	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.63	11	-36.69	3	4	1	47	377.508	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.63	11	-37.33	3	4	1	47	377.508	10	↓ MOL2 SDF SMILES Flexibase

66190499

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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)	5.65	10.27	-6.99	2	4	0	43	376.5	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.65	10.87	-39.83	3	4	1	47	377.508	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 488455
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 = 488455 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=488455&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": "488455"        

    });
</script>

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