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ZINC Item

Suppliers, Protomers, & Similar Substances

20123237

Analogs

21008026
21008028
19917863
19917865

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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)	3.25	7.96	-32.55	2	2	1	29	233.379	4	↓ MOL2 SDF SMILES Flexibase

20123238

Analogs

21008026
21008028
19917863
19917865

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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)	3.25	8.31	-31.49	2	2	1	29	233.379	4	↓ MOL2 SDF SMILES Flexibase

20123247

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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)	2.80	7.09	-32.14	2	2	1	29	219.352	3	↓ MOL2 SDF SMILES Flexibase

20123248

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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)	2.80	7.31	-32.32	2	2	1	29	219.352	3	↓ MOL2 SDF SMILES Flexibase

20123249

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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)	2.80	7.31	-32.42	2	2	1	29	219.352	3	↓ MOL2 SDF SMILES Flexibase

20123250

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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)	2.80	7.09	-32.18	2	2	1	29	219.352	3	↓ MOL2 SDF SMILES Flexibase

20123251

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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)	3.27	7.83	-30.48	2	2	1	29	233.379	3	↓ MOL2 SDF SMILES Flexibase

20123252

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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)	3.27	8.2	-28.25	2	2	1	29	233.379	3	↓ MOL2 SDF SMILES Flexibase

20123253

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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)	3.27	7.88	-29.46	2	2	1	29	233.379	3	↓ MOL2 SDF SMILES Flexibase

20123692

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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)	3.45	8.12	-33.12	2	2	1	29	247.406	3	↓ MOL2 SDF SMILES Flexibase

20123694

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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)	3.45	8.28	-33.45	2	2	1	29	247.406	3	↓ MOL2 SDF SMILES Flexibase

20123696

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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)	3.45	8.19	-33.28	2	2	1	29	247.406	3	↓ MOL2 SDF SMILES Flexibase

20123697

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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)	3.45	8.14	-33.13	2	2	1	29	247.406	3	↓ MOL2 SDF SMILES Flexibase

20123852

Analogs

21008026
21008028
19917863
19917865

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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)	3.81	9.09	-31.54	2	2	1	29	247.406	5	↓ MOL2 SDF SMILES Flexibase

20123854

Analogs

21008026
21008028
19917863
19917865

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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)	3.81	9.08	-31.53	2	2	1	29	247.406	5	↓ MOL2 SDF SMILES Flexibase

37092514

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)	3.11	7.86	-34.29	2	2	1	29	273.322	4	↓ MOL2 SDF SMILES Flexibase

37092515

Analogs

19963240

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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)	3.11	7.63	-39.04	2	2	1	29	273.322	4	↓ MOL2 SDF SMILES Flexibase

37099680

Analogs

19963240

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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)	3.58	7.72	-31.58	2	2	1	29	273.322	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	7.11	-5.05	1	2	0	25	272.314	4	↓ MOL2 SDF SMILES Flexibase

37099681

Analogs

19963240

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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)	3.58	7.92	-31.35	2	2	1	29	273.322	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	7.15	-4.75	1	2	0	25	272.314	4	↓ MOL2 SDF SMILES Flexibase

37099682

Analogs

19963240

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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)	3.58	7.7	-32.49	2	2	1	29	273.322	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	7.19	-5.01	1	2	0	25	272.314	4	↓ MOL2 SDF SMILES Flexibase

37099683

Analogs

19963240

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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)	3.58	7.55	-31.35	2	2	1	29	273.322	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	7.33	-5.93	1	2	0	25	272.314	4	↓ MOL2 SDF SMILES Flexibase

54824195

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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)	1.88	5.84	-49.2	2	3	1	53	216.308	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	4.75	-12.4	1	3	0	49	215.3	3	↓ MOL2 SDF SMILES Flexibase

54824196

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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)	1.88	6.05	-43.8	2	3	1	53	216.308	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	5.03	-10.66	1	3	0	49	215.3	3	↓ MOL2 SDF SMILES Flexibase

54824197

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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)	1.88	6.05	-40.7	2	3	1	53	216.308	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	4.86	-6.56	1	3	0	49	215.3	3	↓ MOL2 SDF SMILES Flexibase

54824198

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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)	1.88	5.84	-44.74	2	3	1	53	216.308	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	4.73	-8.78	1	3	0	49	215.3	3	↓ MOL2 SDF SMILES Flexibase

54825141

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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)	2.44	6.71	-36.05	2	3	1	53	230.335	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	5.76	-7.51	1	3	0	49	229.327	3	↓ MOL2 SDF SMILES Flexibase

54825142

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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	6.59	-41.5	2	3	1	53	230.335	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	5.68	-11.34	1	3	0	49	229.327	3	↓ MOL2 SDF SMILES Flexibase

54825143

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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	6.82	-38.53	2	3	1	53	230.335	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	5.96	-8.35	1	3	0	49	229.327	3	↓ MOL2 SDF SMILES Flexibase

54825144

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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	6.95	-40.02	2	3	1	53	230.335	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	5.96	-9.34	1	3	0	49	229.327	3	↓ MOL2 SDF SMILES Flexibase

54829147

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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)	1.94	6.44	-49.42	2	3	1	53	230.335	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	5.36	-12.62	1	3	0	49	229.327	3	↓ MOL2 SDF SMILES Flexibase

54829148

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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)	1.94	6.66	-43.96	2	3	1	53	230.335	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	5.64	-10.93	1	3	0	49	229.327	3	↓ MOL2 SDF SMILES Flexibase

54829152

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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)	1.94	6.65	-40.76	2	3	1	53	230.335	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	5.47	-6.77	1	3	0	49	229.327	3	↓ MOL2 SDF SMILES Flexibase

54829155

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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)	1.94	6.45	-44.84	2	3	1	53	230.335	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	5.34	-8.99	1	3	0	49	229.327	3	↓ MOL2 SDF SMILES Flexibase

59211119

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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)	-0.48	0.57	-195.05	4	9	-2	173	406.312	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.48	1.73	-340.05	3	9	-3	176	405.304	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.48	-0.49	-94.2	5	9	-1	170	407.32	8	↓ MOL2 SDF SMILES Flexibase

59211120

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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)	-0.48	0.44	-210.91	4	9	-2	173	406.312	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.48	1.54	-346.47	3	9	-3	176	405.304	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.48	-0.68	-96.8	5	9	-1	170	407.32	8	↓ MOL2 SDF SMILES Flexibase

59211122

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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)	-0.48	0.38	-199.58	4	9	-2	173	406.312	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.48	1.54	-344.79	3	9	-3	176	405.304	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.48	-0.68	-97.32	5	9	-1	170	407.32	8	↓ MOL2 SDF SMILES Flexibase

59211124

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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)	-0.48	0.62	-206.28	4	9	-2	173	406.312	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.48	1.74	-350.27	3	9	-3	176	405.304	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.48	-0.48	-98.59	5	9	-1	170	407.32	8	↓ MOL2 SDF SMILES Flexibase

69847026

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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)	1.46	4.83	-38.33	2	3	1	39	221.324	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	3.63	-4.69	1	3	0	34	220.316	4	↓ MOL2 SDF SMILES Flexibase

69847027

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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)	1.46	4.97	-35.81	2	3	1	39	221.324	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	3.78	-4.58	1	3	0	34	220.316	4	↓ MOL2 SDF SMILES Flexibase

69847029

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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)	1.46	4.97	-35.2	2	3	1	39	221.324	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	3.78	-4.12	1	3	0	34	220.316	4	↓ MOL2 SDF SMILES Flexibase

69847033

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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)	1.46	4.82	-38.9	2	3	1	39	221.324	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	3.65	-4.67	1	3	0	34	220.316	4	↓ MOL2 SDF SMILES Flexibase

69938525

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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)	2.98	7.03	-39.92	2	2	1	29	284.221	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	5.83	-2.17	1	2	0	25	283.213	3	↓ MOL2 SDF SMILES Flexibase

69938526

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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)	1.59	3.22	-41.19	3	3	1	50	286.193	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.59	2.02	-6.18	2	3	0	45	285.185	3	↓ MOL2 SDF SMILES Flexibase

69938539

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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)	3.45	6.9	-38.76	2	2	1	29	284.221	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.45	5.87	-2.1	1	2	0	25	283.213	3	↓ MOL2 SDF SMILES Flexibase

69938541

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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)	3.45	7.08	-38.5	2	2	1	29	284.221	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.45	5.9	-2.19	1	2	0	25	283.213	3	↓ MOL2 SDF SMILES Flexibase

69938542

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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)	3.45	7.08	-38.68	2	2	1	29	284.221	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.45	6.11	-2.03	1	2	0	25	283.213	3	↓ MOL2 SDF SMILES Flexibase

69938544

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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)	3.45	6.89	-39.59	2	2	1	29	284.221	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.45	5.82	-2.12	1	2	0	25	283.213	3	↓ MOL2 SDF SMILES Flexibase

69938652

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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)	1.83	3.08	-42.46	3	3	1	50	286.193	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	1.88	-5.6	2	3	0	45	285.185	3	↓ MOL2 SDF SMILES Flexibase

69938653

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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)	1.83	3.23	-38.97	3	3	1	50	286.193	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	2.04	-5.58	2	3	0	45	285.185	3	↓ MOL2 SDF SMILES Flexibase

69938654

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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)	1.83	3.23	-38.34	3	3	1	50	286.193	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	2.03	-4.73	2	3	0	45	285.185	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 23894
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 = 23894 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=23894&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": "23894"        

    });
</script>

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