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)	2.23	6.09	-51.1	2	5	-1	85	313.72	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.52	-4.65	-9.17	3	5	0	82	314.728	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	4.52	-13.45	3	5	0	87	314.728	2	↓ MOL2 SDF SMILES Flexibase

3177548

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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)	6.80	4.01	-12.89	0	5	0	69	447.556	9	↓ MOL2 SDF SMILES Flexibase

8972225

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Popular Name: ethyl ethyl

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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)	3.52	9.89	-16.4	1	5	0	68	348.468	6	↓ MOL2 SDF SMILES Flexibase

12719948

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187616

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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)	2.40	3	-13.69	3	6	0	98	325.299	3	↓ MOL2 SDF SMILES Flexibase

12719947

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652699

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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)	3.06	3.81	-11.66	3	6	0	98	359.744	3	↓ MOL2 SDF SMILES Flexibase

9319161

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8756671

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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)	8.03	2.34	-21.38	1	5	0	66	466.581	8	↓ MOL2 SDF SMILES Flexibase

8756671

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9319161

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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)	8.03	2.34	-21.33	1	5	0	66	466.581	8	↓ MOL2 SDF SMILES Flexibase

10103671

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9713232

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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	3.77	-16.67	0	8	0	83	441.491	4	↓ MOL2 SDF SMILES Flexibase

7003284

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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)	3.82	-5.19	-12.76	1	5	0	72	346.383	4	↓ MOL2 SDF SMILES Flexibase

4945237

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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)	1.50	10.74	-15.64	0	8	0	75	333.392	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	11.22	-36.57	1	8	1	77	334.4	5	↓ MOL2 SDF SMILES Flexibase

12419037

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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)	4.47	-6.69	-12.48	1	5	0	72	407.289	4	↓ MOL2 SDF SMILES Flexibase

4387156

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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)	2.91	8.44	-9.15	1	8	0	79	414.897	4	↓ MOL2 SDF SMILES Flexibase

6186039

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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	9.42	-10.27	2	10	0	119	393.407	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.64	9.28	-15.79	2	10	0	119	393.407	4	↓ MOL2 SDF SMILES Flexibase

5252222

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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	-3.9	-13.51	2	9	0	110	372.41	5	↓ MOL2 SDF SMILES Flexibase

2305938

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8926357
32117020

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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)	2.78	-1.58	-14.44	2	8	0	97	443.305	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	-1.28	-36.12	3	8	1	98	444.313	6	↓ MOL2 SDF SMILES Flexibase

5252221

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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)	3.12	-2.42	-11.09	1	7	0	85	385.474	4	↓ MOL2 SDF SMILES Flexibase

12419034

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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	-6.08	-12.56	1	5	0	72	362.838	4	↓ MOL2 SDF SMILES Flexibase

5252217

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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)	1.05	-3.49	-15.67	1	9	0	96	410.478	5	↓ MOL2 SDF SMILES Flexibase

17440293

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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)	2.59	5.52	-12.94	1	8	0	99	436.291	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	2.84	-49.99	0	8	-1	102	435.283	5	↓ MOL2 SDF SMILES Flexibase

969701

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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)	2.32	4.72	-12.48	1	8	0	99	422.264	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	2.05	-50.2	0	8	-1	102	421.256	4	↓ MOL2 SDF SMILES Flexibase

627344

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850092

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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)	2.71	-1.23	-11.33	1	7	0	89	406.467	6	↓ MOL2 SDF SMILES Flexibase

4809795

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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)	2.22	-3.22	-12.34	1	8	0	98	355.379	4	↓ MOL2 SDF SMILES Flexibase

627266

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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)	2.12	-2.75	-13.17	2	8	0	101	354.395	4	↓ MOL2 SDF SMILES Flexibase

340894

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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)	2.21	8.35	-8.48	1	6	0	73	328.397	5	↓ MOL2 SDF SMILES Flexibase

2294817

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8387161
8398380
8434862
12437146

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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	-2.9	-6.79	1	7	0	75	333.436	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.22	-2.65	-34.09	2	7	1	78	334.444	5	↓ MOL2 SDF SMILES Flexibase

3037950

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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)	3.87	9.09	-11.76	1	7	0	86	401.517	5	↓ MOL2 SDF SMILES Flexibase

8844561

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39859483
2952056

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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)	3.71	-5.65	-13.67	1	5	0	72	328.393	4	↓ MOL2 SDF SMILES Flexibase

3037948

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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)	3.23	6.82	-12.57	1	8	0	99	385.449	5	↓ MOL2 SDF SMILES Flexibase

44526

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13739007

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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)	2.28	-1.64	-9.06	2	7	0	84	341.415	6	↓ MOL2 SDF SMILES Flexibase

894610

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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)	2.00	9.05	-10.68	1	8	0	85	355.398	3	↓ MOL2 SDF SMILES Flexibase

2027171

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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)	-0.18	0.82	-9.09	2	7	0	93	303.116	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.27	-1.84	-47.12	1	7	-1	96	302.108	3	↓ MOL2 SDF SMILES Flexibase

365915

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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)	0.78	-2.52	-6.44	1	6	0	72	307.535	2	↓ MOL2 SDF SMILES Flexibase

4945235

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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)	1.03	5.74	-13.45	2	8	0	96	313.317	1	↓ MOL2 SDF SMILES Flexibase

20059450

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4945234

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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)	0.00	7.16	-16.26	1	9	0	90	360.418	4	↓ MOL2 SDF SMILES Flexibase

20059447

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4945233

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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)	-0.22	6.63	-16.26	1	9	0	90	346.391	4	↓ MOL2 SDF SMILES Flexibase

4945232

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Popular Name: ethyl ethyl

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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)	-0.13	8.42	-17.98	1	9	0	103	305.294	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.13	8.9	-40.53	2	9	1	105	306.302	4	↓ MOL2 SDF SMILES Flexibase

5252185

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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)	3.81	0.99	-12.56	0	8	0	74	383.452	6	↓ MOL2 SDF SMILES Flexibase

4945227

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4945222

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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)	2.63	12.52	-15.43	0	8	0	75	373.457	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	13.01	-31.72	1	8	1	77	374.465	5	↓ MOL2 SDF SMILES Flexibase

10103066

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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)	4.52	1.58	-13.48	0	7	0	66	425.92	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.52	1.9	-31.48	1	7	1	67	426.928	3	↓ MOL2 SDF SMILES Flexibase

20661114

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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)	2.15	10.44	-14.9	0	9	0	79	414.51	4	↓ MOL2 SDF SMILES Flexibase

12419031

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5047507

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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)	3.87	-4.91	-12.09	1	5	0	72	346.383	4	↓ MOL2 SDF SMILES Flexibase

10103064

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Popular Name: benzyl benzyl

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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)	3.73	2.91	-18.71	0	9	0	92	449.511	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.73	3.23	-35.56	1	9	1	93	450.519	6	↓ MOL2 SDF SMILES Flexibase

4945223

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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	12.09	-19.63	0	8	0	83	357.414	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.82	12.59	-35.03	1	8	1	85	358.422	3	↓ MOL2 SDF SMILES Flexibase

4945222

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4945227

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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)	2.26	11.55	-15.48	0	8	0	75	359.43	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	12.05	-31.9	1	8	1	77	360.438	4	↓ MOL2 SDF SMILES Flexibase

4945220

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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)	4.62	16.2	-15.13	0	7	0	66	417.513	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.62	16.7	-32.59	1	7	1	67	418.521	4	↓ MOL2 SDF SMILES Flexibase

5252181

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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)	4.59	1.97	-15	0	7	0	66	419.529	5	↓ MOL2 SDF SMILES Flexibase

4945219

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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	15.68	-14.15	0	7	0	66	405.502	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.07	16.18	-32.09	1	7	1	67	406.51	4	↓ MOL2 SDF SMILES Flexibase

8844560

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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)	4.45	-1.57	-13.29	0	8	0	95	434.496	7	↓ MOL2 SDF SMILES Flexibase

10103043

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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)	4.54	1.61	-12.73	0	7	0	66	425.92	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.54	1.9	-31.23	1	7	1	67	426.928	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = targets
page.num = 1
catalog.name = iflab
filter.purchasability = purchasable

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  WHERE c.free = 1 AND c.short_name LIKE 'iflab' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?catalog.name=iflab&filter.purchasability=purchasable

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', {
        "catalog.name": "iflab"        

    });
</script>

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