ZINC 12

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)	2.42	5.96	-10.39	1	3	0	38	244.338	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.42	6.09	-29.98	2	3	1	39	245.346	5	↓ MOL2 SDF SMILES Flexibase

36868292

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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)	2.26	6.68	-47.96	3	3	1	45	244.362	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	6.27	-8.28	2	3	0	44	243.354	5	↓ MOL2 SDF SMILES Flexibase

36868425

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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)	2.64	8.55	-42.7	2	3	1	34	258.389	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	7.1	-7.2	1	3	0	30	257.381	6	↓ MOL2 SDF SMILES Flexibase

36868541

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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)	3.02	9.46	-42	2	3	1	34	272.416	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	8.09	-6.97	1	3	0	30	271.408	7	↓ MOL2 SDF SMILES Flexibase

36868639

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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)	3.52	10.21	-42.8	2	3	1	34	286.443	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	8.85	-6.82	1	3	0	30	285.435	8	↓ MOL2 SDF SMILES Flexibase

36868730

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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)	3.31	9.93	-40.24	2	3	1	34	286.443	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.31	8.71	-6.88	1	3	0	30	285.435	7	↓ MOL2 SDF SMILES Flexibase

36868927

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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	9.92	-8.31	0	2	0	18	262.784	5	↓ MOL2 SDF SMILES Flexibase

54715967

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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)	2.98	9.33	-10.7	0	3	0	35	256.349	5	↓ MOL2 SDF SMILES Flexibase

54716057

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43468226

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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)	2.54	8.24	-9.84	0	3	0	35	228.295	5	↓ MOL2 SDF SMILES Flexibase

54716149

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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)	2.43	7.46	-13.58	0	3	0	35	214.268	5	↓ MOL2 SDF SMILES Flexibase

54716226

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43468089
43468224
43468226

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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)	3.04	9.07	-9.6	0	3	0	35	242.322	6	↓ MOL2 SDF SMILES Flexibase

54716317

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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)	3.48	10.16	-10.99	0	3	0	35	270.376	6	↓ MOL2 SDF SMILES Flexibase

54716417

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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)	0.94	7.43	-44.95	3	3	1	45	258.389	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.94	7.1	-7.29	2	3	0	44	257.381	5	↓ MOL2 SDF SMILES Flexibase

54716418

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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)	0.94	7.36	-47.53	3	3	1	45	258.389	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.94	7.07	-8.34	2	3	0	44	257.381	5	↓ MOL2 SDF SMILES Flexibase

54716595

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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)	1.45	8.26	-44.16	3	3	1	45	272.416	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.45	7.92	-8	2	3	0	44	271.408	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.45	8.36	-101.2	4	3	2	47	273.424	6	↓ MOL2 SDF SMILES Flexibase

54716596

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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)	1.45	8.36	-44.96	3	3	1	45	272.416	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.45	8.05	-7.01	2	3	0	44	271.408	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.45	8.47	-100.66	4	3	2	47	273.424	6	↓ MOL2 SDF SMILES Flexibase

54716751

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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)	1.82	5.75	-47.87	3	3	1	45	216.308	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	5.35	-6.95	2	3	0	44	215.3	5	↓ MOL2 SDF SMILES Flexibase

54716845

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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)	0.50	6.41	-46	3	3	1	45	230.335	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.50	6.09	-6.74	2	3	0	44	229.327	5	↓ MOL2 SDF SMILES Flexibase

54716846

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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)	0.50	6.41	-45.74	3	3	1	45	230.335	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.50	6.08	-7.34	2	3	0	44	229.327	5	↓ MOL2 SDF SMILES Flexibase

54717078

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43467647
43470254
43470256

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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)	1.00	7.22	-45.5	3	3	1	45	244.362	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	6.91	-6.5	2	3	0	44	243.354	6	↓ MOL2 SDF SMILES Flexibase

54717080

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43467647
43470254
43470256

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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)	1.00	7.22	-45.21	3	3	1	45	244.362	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	6.88	-7.13	2	3	0	44	243.354	6	↓ MOL2 SDF SMILES Flexibase

54717756

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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)	3.20	9.18	-40.13	2	3	1	34	272.416	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	8.01	-7.86	1	3	0	30	271.408	6	↓ MOL2 SDF SMILES Flexibase

54717758

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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)	3.20	9.16	-42.33	2	3	1	34	272.416	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	8.55	-6.94	1	3	0	30	271.408	6	↓ MOL2 SDF SMILES Flexibase

54718057

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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)	3.57	10.03	-38.87	2	3	1	34	286.443	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.57	8.95	-7.59	1	3	0	30	285.435	7	↓ MOL2 SDF SMILES Flexibase

54718059

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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)	3.57	10.01	-38.88	2	3	1	34	286.443	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.57	9.49	-6.61	1	3	0	30	285.435	7	↓ MOL2 SDF SMILES Flexibase

54718518

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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)	2.80	9.99	-39.45	2	3	1	34	286.443	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	8.83	-6.59	1	3	0	30	285.435	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.80	10.09	-95.75	3	3	2	36	287.451	7	↓ MOL2 SDF SMILES Flexibase

54718520

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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)	2.80	9.98	-39.68	2	3	1	34	286.443	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	9.51	-7.53	1	3	0	30	285.435	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.80	10.06	-94.43	3	3	2	36	287.451	7	↓ MOL2 SDF SMILES Flexibase

54719122

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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)	2.20	7.62	-42.78	2	3	1	34	230.335	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	6.18	-6.59	1	3	0	30	229.327	6	↓ MOL2 SDF SMILES Flexibase

54719263

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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)	2.57	8.48	-42.09	2	3	1	34	244.362	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	7.11	-6.38	1	3	0	30	243.354	7	↓ MOL2 SDF SMILES Flexibase

54719436

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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)	3.07	9.23	-42.96	2	3	1	34	258.389	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.07	7.88	-6.26	1	3	0	30	257.381	8	↓ MOL2 SDF SMILES Flexibase

54719622

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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)	2.87	9.01	-40.62	2	3	1	34	258.389	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	7.81	-6.18	1	3	0	30	257.381	7	↓ MOL2 SDF SMILES Flexibase

54720045

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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)	3.38	9.44	-39.18	2	3	1	34	272.416	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	8.19	-6.08	1	3	0	30	271.408	7	↓ MOL2 SDF SMILES Flexibase

54720240

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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)	3.32	9.93	-42.97	2	3	1	34	272.416	8	↓ MOL2 SDF SMILES Flexibase

54720446

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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)	2.18	7.62	-42.97	2	4	1	44	274.388	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	6.27	-7.7	1	4	0	39	273.38	9	↓ MOL2 SDF SMILES Flexibase

54720667

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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)	2.75	8.15	-40.96	2	3	1	34	244.362	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	6.87	-6.51	1	3	0	30	243.354	6	↓ MOL2 SDF SMILES Flexibase

54720670

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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)	2.75	8.16	-40.73	2	3	1	34	244.362	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	6.92	-7.07	1	3	0	30	243.354	6	↓ MOL2 SDF SMILES Flexibase

54721108

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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)	3.13	9	-39.77	2	3	1	34	258.389	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	7.85	-6.82	1	3	0	30	257.381	7	↓ MOL2 SDF SMILES Flexibase

54721110

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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)	3.13	9.01	-39.67	2	3	1	34	258.389	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	7.79	-6.22	1	3	0	30	257.381	7	↓ MOL2 SDF SMILES Flexibase

54721491

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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)	3.63	9.76	-40.54	2	3	1	34	272.416	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.63	8.6	-6.76	1	3	0	30	271.408	8	↓ MOL2 SDF SMILES Flexibase

54721495

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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)	3.63	9.77	-40.38	2	3	1	34	272.416	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.63	8.55	-6.14	1	3	0	30	271.408	8	↓ MOL2 SDF SMILES Flexibase

54721897

Analogs

43469443
43469445
43470262
43470263

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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)	2.36	8.92	-40.48	2	3	1	34	258.389	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	7.82	-6.31	1	3	0	30	257.381	7	↓ MOL2 SDF SMILES Flexibase

54721899

Analogs

43469443
43469445
43470262
43470263

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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)	2.36	8.92	-40.22	2	3	1	34	258.389	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	7.75	-6.82	1	3	0	30	257.381	7	↓ MOL2 SDF SMILES Flexibase

54722319

Analogs

43469451
43469453
43470269
43470271

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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	9.77	-39.11	2	3	1	34	272.416	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	8.41	-6.11	1	3	0	30	271.408	8	↓ MOL2 SDF SMILES Flexibase

54722321

Analogs

43469451
43469453
43470269
43470271

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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	9.76	-38.86	2	3	1	34	272.416	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	8.45	-6.68	1	3	0	30	271.408	8	↓ MOL2 SDF SMILES Flexibase

54722668

Analogs

43469459
43469461
43470275
43470277

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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	10.53	-39.84	2	3	1	34	286.443	9	↓ MOL2 SDF SMILES Flexibase

54722670

Analogs

43469459
43469461
43470275
43470277

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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	10.52	-39.7	2	3	1	34	286.443	9	↓ MOL2 SDF SMILES Flexibase

54723060

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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	6.8	-10.06	1	3	0	38	258.365	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	6.94	-29.03	2	3	1	39	259.373	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 34753
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 = 34753 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=34753&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": "34753"        

    });
</script>

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