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)	5.11	11.21	-46.29	0	4	-1	40	382.362	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.39	11.13	-12.16	1	4	0	43	383.37	6	↓ MOL2 SDF SMILES Flexibase

4167398

Analogs

39260566
4130486

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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)	4.75	2.96	-10.96	0	5	0	57	367.474	8	↓ MOL2 SDF SMILES Flexibase

4167400

Analogs

5899740

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Popular Name: methyl methyl

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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)	4.38	2.99	-11.22	0	5	0	57	353.447	7	↓ MOL2 SDF SMILES Flexibase

4167403

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Popular Name: isopropyl isopropyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.11	3.22	-10.96	0	5	0	57	381.501	8	↓ MOL2 SDF SMILES Flexibase

4167405

Analogs

5899740
4130486

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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)	3.76	12.44	-49.05	0	5	-1	71	338.412	6	↓ MOL2 SDF SMILES Flexibase

4167410

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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)	4.30	12.24	-11.12	0	4	0	55	320.421	5	↓ MOL2 SDF SMILES Flexibase

4167673

Analogs

5065621
1158377
1223733

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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)	3.07	8.66	-53.24	1	6	-1	91	340.384	6	↓ MOL2 SDF SMILES Flexibase

14558467

Analogs

14558470
3522088
3522089

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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)	4.96	13.06	-22.27	2	7	0	89	472.014	8	↓ MOL2 SDF SMILES Flexibase

14558470

Analogs

14558467
3522088
3522089

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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)	4.96	13.06	-22.34	2	7	0	89	472.014	8	↓ MOL2 SDF SMILES Flexibase

14558872

Analogs

14558875
4244414
4244415

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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	12.55	-24.15	2	7	0	89	455.559	8	↓ MOL2 SDF SMILES Flexibase

14558875

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4244414
4244415

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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	12.54	-24.27	2	7	0	89	455.559	8	↓ MOL2 SDF SMILES Flexibase

14566747

Analogs

14566749
28853883
28853885
10143017
10143019

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.01	13.16	-18.86	2	7	0	89	472.014	8	↓ MOL2 SDF SMILES Flexibase

14566749

Analogs

28853883
28853885
14566747
10143017
10143019

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.01	13.17	-18.71	2	7	0	89	472.014	8	↓ MOL2 SDF SMILES Flexibase

68955461

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.20	11.73	-22.55	0	5	0	65	429.611	8	↓ MOL2 SDF SMILES Flexibase

68955675

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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)	4.77	10.34	-23.55	0	5	0	65	442.393	7	↓ MOL2 SDF SMILES Flexibase

65724186

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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)	4.03	10.33	-17.36	2	5	0	74	384.48	9	↓ MOL2 SDF SMILES Flexibase

40544667

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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	11.1	-11.42	0	6	0	77	280.287	4	↓ MOL2 SDF SMILES Flexibase

40546438

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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)	2.25	8.26	-10.85	2	4	0	57	250.305	3	↓ MOL2 SDF SMILES Flexibase

67446576

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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)	4.33	12.48	-56.39	0	5	-1	71	372.857	6	↓ MOL2 SDF SMILES Flexibase

67446577

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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)	4.33	12.47	-56.43	0	5	-1	71	372.857	6	↓ MOL2 SDF SMILES Flexibase

49509929

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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)	4.41	10.4	-48.4	0	3	-1	31	298.366	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.68	10.55	-10.94	1	3	0	34	299.374	3	↓ MOL2 SDF SMILES Flexibase

49509931

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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)	4.41	10.21	-43.55	0	3	-1	31	298.366	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.68	10.48	-10.94	1	3	0	34	299.374	3	↓ MOL2 SDF SMILES Flexibase

49510057

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.88	10.95	-47.87	0	3	-1	31	314.821	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.15	10.41	-8.44	1	3	0	34	315.829	3	↓ MOL2 SDF SMILES Flexibase

49510059

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.88	10.54	-43.17	0	3	-1	31	314.821	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.15	10.8	-8.27	1	3	0	34	315.829	3	↓ MOL2 SDF SMILES Flexibase

49526354

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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)	4.90	10.85	-45.58	0	3	-1	31	314.821	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.17	10.99	-8.55	1	3	0	34	315.829	3	↓ MOL2 SDF SMILES Flexibase

49526355

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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)	4.90	10.65	-42.7	0	3	-1	31	314.821	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.17	10.92	-8.49	1	3	0	34	315.829	3	↓ MOL2 SDF SMILES Flexibase

49526376

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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)	4.93	10.86	-48.17	0	3	-1	31	314.821	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.20	10.99	-10.35	1	3	0	34	315.829	3	↓ MOL2 SDF SMILES Flexibase

49526377

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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)	4.93	10.66	-42.76	0	3	-1	31	314.821	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.20	10.93	-10.31	1	3	0	34	315.829	3	↓ MOL2 SDF SMILES Flexibase

49526398

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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)	5.06	10.96	-48	0	3	-1	31	359.272	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.33	11.1	-10.22	1	3	0	34	360.28	3	↓ MOL2 SDF SMILES Flexibase

49526399

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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)	5.06	10.76	-42.7	0	3	-1	31	359.272	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.33	11.04	-10.25	1	3	0	34	360.28	3	↓ MOL2 SDF SMILES Flexibase

49526420

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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)	4.65	10.62	-45.74	0	3	-1	31	294.403	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.92	10.93	-10.06	1	3	0	34	295.411	3	↓ MOL2 SDF SMILES Flexibase

49526421

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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)	4.65	10.2	-48.37	0	3	-1	31	294.403	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.92	10.51	-11.15	1	3	0	34	295.411	3	↓ MOL2 SDF SMILES Flexibase

49531415

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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)	4.36	10.31	-47.7	0	3	-1	31	298.366	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	10.09	-8.52	1	3	0	34	299.374	3	↓ MOL2 SDF SMILES Flexibase

49531416

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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)	4.36	10.15	-44.47	0	3	-1	31	298.366	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	10.44	-8.5	1	3	0	34	299.374	3	↓ MOL2 SDF SMILES Flexibase

49531437

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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)	4.39	10.4	-45.22	0	3	-1	31	298.366	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	10.54	-8.82	1	3	0	34	299.374	3	↓ MOL2 SDF SMILES Flexibase

49531438

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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)	4.39	10.21	-43.5	0	3	-1	31	298.366	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	10.48	-8.79	1	3	0	34	299.374	3	↓ MOL2 SDF SMILES Flexibase

49558951

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20590016
20590019

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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	10.81	-45.31	0	3	-1	31	294.403	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.97	11.19	-10.41	1	3	0	34	295.411	3	↓ MOL2 SDF SMILES Flexibase

49558952

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20590016
20590019

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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	11.01	-51.34	0	3	-1	31	294.403	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.97	11.08	-10.41	1	3	0	34	295.411	3	↓ MOL2 SDF SMILES Flexibase

49569222

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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)	5.03	10.95	-45.47	0	3	-1	31	359.272	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.30	11.09	-8.44	1	3	0	34	360.28	3	↓ MOL2 SDF SMILES Flexibase

49569223

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.03	10.75	-42.5	0	3	-1	31	359.272	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.30	11.03	-8.4	1	3	0	34	360.28	3	↓ MOL2 SDF SMILES Flexibase

49577971

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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)	4.14	10.59	-42.72	0	3	-1	31	302.329	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.41	10.58	-13.41	1	3	0	34	303.337	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 60102
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 = 60102 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=60102&filter.purchasability=annotated

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<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": "60102"        

    });
</script>

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