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ZINC Item

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53473926

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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	11.34	-50.04	2	7	1	83	355.418	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	8.97	-17.42	1	7	0	81	354.41	4	↓ MOL2 SDF SMILES Flexibase

53473935

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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)	3.96	10.81	-43.62	2	4	1	37	389.317	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.96	8.45	-9.74	1	4	0	36	388.309	3	↓ MOL2 SDF SMILES Flexibase

53473937

Analogs

11323879

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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)	4.01	10.81	-42.51	2	4	1	37	389.317	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.01	8.44	-7.78	1	4	0	36	388.309	3	↓ MOL2 SDF SMILES Flexibase

53473943

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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)	4.09	11.18	-43.26	2	4	1	37	378.418	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.09	8.83	-8.33	1	4	0	36	377.41	4	↓ MOL2 SDF SMILES Flexibase

53473947

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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)	4.07	11.19	-45.53	2	4	1	37	378.418	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.07	8.84	-10.87	1	4	0	36	377.41	4	↓ MOL2 SDF SMILES Flexibase

53473962

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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)	3.98	10.69	-42.96	2	4	1	37	389.317	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.98	8.32	-9.78	1	4	0	36	388.309	3	↓ MOL2 SDF SMILES Flexibase

53473968

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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)	3.79	9.76	-45.99	2	5	1	46	376.427	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.79	7.4	-11.32	1	5	0	45	375.419	5	↓ MOL2 SDF SMILES Flexibase

53473976

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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)	4.48	11.22	-41.63	2	4	1	37	379.311	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.48	8.85	-7.61	1	4	0	36	378.303	3	↓ MOL2 SDF SMILES Flexibase

53473988

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11323907

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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)	2.83	9.23	-45.87	2	7	1	64	400.499	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	6.86	-11.37	1	7	0	63	399.491	6	↓ MOL2 SDF SMILES Flexibase

53473993

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11323915

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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)	3.79	9.84	-45.45	2	6	1	55	370.473	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.79	7.47	-12.58	1	6	0	54	369.465	5	↓ MOL2 SDF SMILES Flexibase

53474001

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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)	4.24	11.72	-42.34	2	4	1	37	390.96	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.24	9.35	-8.56	1	4	0	36	389.952	4	↓ MOL2 SDF SMILES Flexibase

53474003

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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)	4.13	11.43	-44.27	2	5	1	46	354.474	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.13	9.07	-11.87	1	5	0	45	353.466	5	↓ MOL2 SDF SMILES Flexibase

53474005

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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)	3.53	11.4	-44.77	2	7	1	83	369.445	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	9.03	-10.29	1	7	0	81	368.437	4	↓ MOL2 SDF SMILES Flexibase

53474012

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7987792

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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)	2.85	9.28	-45.52	2	6	1	55	370.473	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	6.91	-11.93	1	6	0	54	369.465	5	↓ MOL2 SDF SMILES Flexibase

53474030

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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)	4.17	9.99	-43.52	2	5	1	46	394.417	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.17	7.63	-8.65	1	5	0	45	393.409	5	↓ MOL2 SDF SMILES Flexibase

53474042

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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)	3.51	11.23	-48.16	2	7	1	83	369.445	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	8.87	-13.52	1	7	0	81	368.437	4	↓ MOL2 SDF SMILES Flexibase

53474044

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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)	4.06	10.82	-41.9	2	4	1	37	380.846	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.06	8.45	-7.32	1	4	0	36	379.838	3	↓ MOL2 SDF SMILES Flexibase

53474046

Analogs

11323920

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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)	3.38	9.9	-47.61	2	7	1	64	400.499	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.38	7.54	-13.03	1	7	0	63	399.491	6	↓ MOL2 SDF SMILES Flexibase

53474144

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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)	3.51	12.57	-51.9	2	7	1	83	369.445	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	10.21	-20.2	1	7	0	81	368.437	4	↓ MOL2 SDF SMILES Flexibase

53474192

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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)	2.46	8.54	-50.43	2	6	1	71	388.513	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	6.17	-16.08	1	6	0	70	387.505	4	↓ MOL2 SDF SMILES Flexibase

53474196

Analogs

25258618

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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)	3.69	12.08	-43.84	2	4	1	37	370.542	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.69	9.72	-9.48	1	4	0	36	369.534	5	↓ MOL2 SDF SMILES Flexibase

53474222

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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)	3.53	11.39	-48.73	2	7	1	83	369.445	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	9.02	-15.5	1	7	0	81	368.437	4	↓ MOL2 SDF SMILES Flexibase

53474258

Analogs

25073030
25073206

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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)	2.07	7.72	-50.9	2	6	1	71	388.513	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	5.37	-16.13	1	6	0	70	387.505	4	↓ MOL2 SDF SMILES Flexibase

53474293

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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)	3.79	9.93	-44.98	2	6	1	55	370.473	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.79	7.57	-11.27	1	6	0	54	369.465	5	↓ MOL2 SDF SMILES Flexibase

53474513

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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	10.68	-44.23	2	4	1	37	362.856	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.97	8.31	-11.11	1	4	0	36	361.848	3	↓ MOL2 SDF SMILES Flexibase

53474514

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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	10.11	-43.2	2	5	1	46	354.474	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.63	7.74	-9.79	1	5	0	45	353.466	4	↓ MOL2 SDF SMILES Flexibase

36329814

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36632481

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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)	2.57	8.37	-50.91	4	8	1	109	370.433	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	6.01	-16.76	3	8	0	107	369.425	4	↓ MOL2 SDF SMILES Flexibase

12855648

Analogs

739482
739483

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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)	3.24	7.63	-17.53	1	5	0	53	371.868	3	↓ MOL2 SDF SMILES Flexibase

4736808

Analogs

4451385

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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)	3.98	-0.37	-47.81	2	5	1	46	360.865	4	↓ MOL2 SDF SMILES Flexibase

16577233

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33668674
1862839

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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)	4.78	9.07	-16.88	1	6	0	62	423.557	7	↓ MOL2 SDF SMILES Flexibase

16579344

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33858401
34888054
34970657
738331
738334

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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)	4.24	9.42	-15.83	1	5	0	53	379.504	5	↓ MOL2 SDF SMILES Flexibase

69178670

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12585573

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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)	2.84	8.69	-49.37	2	6	1	71	402.54	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	6.46	-16.73	1	6	0	70	401.532	5	↓ MOL2 SDF SMILES Flexibase

69178715

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21321432

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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)	4.79	11.2	-43.04	2	5	1	46	388.919	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.79	8.98	-10.86	1	5	0	45	387.911	5	↓ MOL2 SDF SMILES Flexibase

69178788

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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)	4.50	10.74	-47.22	2	6	1	55	420.48	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.50	8.52	-15.23	1	6	0	54	419.472	7	↓ MOL2 SDF SMILES Flexibase

69178835

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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)	3.56	12.58	-41.53	2	8	1	86	412.514	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	10.34	-8.64	1	8	0	85	411.506	6	↓ MOL2 SDF SMILES Flexibase

69178858

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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)	4.70	12.65	-43.1	2	4	1	37	398.596	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.70	10.42	-11.18	1	4	0	36	397.588	6	↓ MOL2 SDF SMILES Flexibase

69178884

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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)	3.48	11.47	-49.58	2	7	1	83	369.445	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.48	9.25	-18.03	1	7	0	81	368.437	5	↓ MOL2 SDF SMILES Flexibase

69178890

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23654284

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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)	4.34	10.89	-42.58	2	4	1	37	403.344	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.34	8.66	-10.88	1	4	0	36	402.336	4	↓ MOL2 SDF SMILES Flexibase

69178894

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21321371

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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)	4.13	10.68	-44.87	2	5	1	46	354.474	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.13	8.46	-13.21	1	5	0	45	353.466	5	↓ MOL2 SDF SMILES Flexibase

69178897

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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)	4.32	10.6	-43.44	2	4	1	37	376.883	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.32	8.37	-11.54	1	4	0	36	375.875	4	↓ MOL2 SDF SMILES Flexibase

69178899

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23654287

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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)	4.42	11.31	-45.79	2	4	1	37	392.445	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.42	9.08	-13.92	1	4	0	36	391.437	5	↓ MOL2 SDF SMILES Flexibase

69178909

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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	10.22	-44.67	2	4	1	37	360.428	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	8	-12.72	1	4	0	36	359.42	4	↓ MOL2 SDF SMILES Flexibase

69178913

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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)	3.94	10.45	-45.99	2	6	1	55	384.5	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.94	8.22	-14.25	1	6	0	54	383.492	6	↓ MOL2 SDF SMILES Flexibase

69178914

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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)	4.16	10	-45.69	2	6	1	55	384.5	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.16	7.76	-13.69	1	6	0	54	383.492	6	↓ MOL2 SDF SMILES Flexibase

69178917

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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)	4.51	11.59	-44.66	2	5	1	46	368.501	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.51	9.38	-13.17	1	5	0	45	367.493	6	↓ MOL2 SDF SMILES Flexibase

69178922

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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)	4.38	11.5	-41.08	2	4	1	37	352.502	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.38	9.25	-8.92	1	4	0	36	351.494	4	↓ MOL2 SDF SMILES Flexibase

69211849

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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	8.49	-47.9	4	8	1	109	370.433	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	6.13	-12.39	3	8	0	107	369.425	4	↓ MOL2 SDF SMILES Flexibase

69211860

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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	7.57	-47.56	3	6	1	66	356.446	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	5.21	-13.91	2	6	0	65	355.438	4	↓ MOL2 SDF SMILES Flexibase

55012199

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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)	2.87	9.52	-49.43	2	7	1	83	359.381	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	7.16	-14.33	1	7	0	81	358.373	4	↓ MOL2 SDF SMILES Flexibase

67025523

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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)	3.91	11.64	-42.27	2	7	1	83	383.472	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.91	9.42	-8.99	1	7	0	81	382.464	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 54796
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 = 54796 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=54796&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": "54796"        

    });
</script>

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