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ZINC Item

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527887

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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)	2.23	4.85	-16.42	3	6	0	94	326.381	5	↓ MOL2 SDF SMILES Flexibase

8323753

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8323752

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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)	2.65	7.3	-12.5	2	6	0	72	401.392	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.66	7.59	-37.04	3	6	1	73	402.4	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.83	8.08	-88.07	4	6	2	78	403.408	5	↓ MOL2 SDF SMILES Flexibase

2873173

Analogs

8323752
8323753

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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)	2.65	-1.6	-14	2	6	0	71	401.392	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.83	-1.55	-37.32	3	6	1	76	402.4	5	↓ MOL2 SDF SMILES Flexibase

2873172

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8323752
8323753

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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)	2.65	-1.59	-14	2	6	0	71	401.392	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.83	-1.53	-37.44	3	6	1	76	402.4	5	↓ MOL2 SDF SMILES Flexibase

8323752

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8323753
2873172

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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)	2.65	7.3	-12.05	2	6	0	72	401.392	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.66	7.59	-37.35	3	6	1	73	402.4	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.83	8.07	-88.24	4	6	2	78	403.408	5	↓ MOL2 SDF SMILES Flexibase

4813531

Analogs

4813532
4813533
4813534

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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)	1.74	6.11	-10.85	1	7	0	69	410.396	4	↓ MOL2 SDF SMILES Flexibase

4813532

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4813533
4813534
4813531

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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)	1.74	5.15	-10.5	1	7	0	69	410.396	4	↓ MOL2 SDF SMILES Flexibase

4813533

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4813534
4813532

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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)	1.74	5.09	-10.54	1	7	0	69	410.396	4	↓ MOL2 SDF SMILES Flexibase

4813534

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4813533

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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)	1.74	6.1	-10.72	1	7	0	69	410.396	4	↓ MOL2 SDF SMILES Flexibase

34118519

Analogs

36182150
4828764
4828765

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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)	2.60	6.37	-10.85	1	7	0	63	423.439	4	↓ MOL2 SDF SMILES Flexibase

36182150

Analogs

38163175
38163176
4828764
4828765
2877983

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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)	2.60	5.62	-11.54	1	7	0	63	423.439	4	↓ MOL2 SDF SMILES Flexibase

38163176

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4828764
4828765
36182150

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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)	2.60	5.63	-11.57	1	7	0	63	423.439	4	↓ MOL2 SDF SMILES Flexibase

38163175

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4828764
4828765
36182150

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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)	2.60	6.33	-10.81	1	7	0	63	423.439	4	↓ MOL2 SDF SMILES Flexibase

5274341

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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)	3.16	-3.4	-9.78	3	5	0	84	296.355	3	↓ MOL2 SDF SMILES Flexibase

9331212

Analogs

20734961
20734964
20736100
20738539
20738542

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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)	1.60	4.8	-19.64	2	6	0	76	322.727	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.78	5.06	-44.88	3	6	1	81	323.735	2	↓ MOL2 SDF SMILES Flexibase

9331216

Analogs

20734961
20734964
20736100
20738539
20738542

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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)	1.60	4.78	-17.82	2	6	0	76	322.727	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.78	5.03	-44.78	3	6	1	81	323.735	2	↓ MOL2 SDF SMILES Flexibase

5274340

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Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

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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)	3.89	9.04	-10.45	3	5	0	85	324.771	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.89	9.82	-49.56	2	5	-1	88	323.763	3	↓ MOL2 SDF SMILES Flexibase

6697835

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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)	3.68	-4.6	-9.11	3	5	0	85	332.157	2	↓ MOL2 SDF SMILES Flexibase

751749

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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)	3.61	7.36	-10.73	1	4	0	49	265.316	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	8.42	-43.68	2	4	1	50	266.324	1	↓ MOL2 SDF SMILES Flexibase

13124757

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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)	1.20	1.86	-24.08	3	5	0	76	294.376	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	2.78	-55.59	2	5	-1	79	293.368	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.46	4.1	-47.72	2	5	-1	73	293.368	3	↓ MOL2 SDF SMILES Flexibase

4151547

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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)	4.08	-2.14	-12.17	2	3	0	53	277.323	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.08	-1.93	-30.17	3	3	1	54	278.331	2	↓ MOL2 SDF SMILES Flexibase

307178

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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)	3.49	4.41	-7.7	1	3	0	46	261.174	3	↓ MOL2 SDF SMILES Flexibase

12468453

Analogs

13130578
268676

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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	7.45	-10.01	3	5	0	85	264.288	2	↓ MOL2 SDF SMILES Flexibase

12448436

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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)	1.41	8.57	-29.51	1	9	0	102	406.446	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.41	9.23	-54.41	2	9	1	103	407.454	6	↓ MOL2 SDF SMILES Flexibase

12445177

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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)	1.97	5.93	-19.42	0	7	0	77	381.461	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	6.36	-34.17	1	7	1	78	382.469	6	↓ MOL2 SDF SMILES Flexibase

20515100

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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)	3.33	4.51	-8.56	2	4	0	51	319.788	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	5.31	-46.53	1	4	-1	54	318.78	4	↓ MOL2 SDF SMILES Flexibase

20515096

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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)	3.33	4.49	-8.87	2	4	0	51	319.788	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	5.29	-47.01	1	4	-1	54	318.78	4	↓ MOL2 SDF SMILES Flexibase

15062118

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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)	3.31	9.25	-10.36	0	4	0	47	315.413	5	↓ MOL2 SDF SMILES Flexibase

15062120

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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)	3.31	9.25	-10.58	0	4	0	47	315.413	5	↓ MOL2 SDF SMILES Flexibase

15063920

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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)	3.03	8.93	-10.86	0	5	0	51	320.396	4	↓ MOL2 SDF SMILES Flexibase

15063921

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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)	3.03	8.52	-10.48	0	5	0	51	320.396	4	↓ MOL2 SDF SMILES Flexibase

23581349

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23581347

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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	4.9	-18.5	1	6	0	60	308.378	6	↓ MOL2 SDF SMILES Flexibase

23581347

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23581349

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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	4.9	-18.5	1	6	0	60	308.378	6	↓ MOL2 SDF SMILES Flexibase

15073774

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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)	1.45	8.21	-15.46	1	8	0	89	414.469	6	↓ MOL2 SDF SMILES Flexibase

14948445

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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)	1.76	9.23	-20.79	0	7	0	73	393.422	3	↓ MOL2 SDF SMILES Flexibase

23158521

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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)	3.40	8.92	-11.68	0	3	0	31	261.328	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.40	9.37	-37.26	1	3	1	32	262.336	4	↓ MOL2 SDF SMILES Flexibase

43641619

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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)	1.12	8.42	-38.77	0	7	0	77	376.416	2	↓ MOL2 SDF SMILES Flexibase

20668358

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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)	2.93	9.4	-12.7	0	5	0	53	320.396	4	↓ MOL2 SDF SMILES Flexibase

20668360

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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)	2.93	9.23	-11.29	0	5	0	53	320.396	4	↓ MOL2 SDF SMILES Flexibase

19338026

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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)	-0.09	7.82	-27.69	2	10	0	115	313.325	5	↓ MOL2 SDF SMILES Flexibase

20119626

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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	5.71	-26.11	2	5	0	70	325.343	5	↓ MOL2 SDF SMILES Flexibase

20661274

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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)	3.85	11.12	-16.32	0	4	0	44	340.43	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.85	11.56	-40.33	1	4	1	45	341.438	6	↓ MOL2 SDF SMILES Flexibase

23231256

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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)	3.05	9.24	-10.38	1	5	0	56	351.307	5	↓ MOL2 SDF SMILES Flexibase

23153593

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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)	3.13	6.81	-11.57	1	5	0	58	305.765	3	↓ MOL2 SDF SMILES Flexibase

12571033

Analogs

12571027

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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)	2.15	9.23	-12.17	1	6	0	69	326.379	5	↓ MOL2 SDF SMILES Flexibase

12571027

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12571033

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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)	2.15	9.23	-12.14	1	6	0	69	326.379	5	↓ MOL2 SDF SMILES Flexibase

23398189

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23398186

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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	3.52	-10.54	1	6	0	77	300.293	3	↓ MOL2 SDF SMILES Flexibase

23398186

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23398189

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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	3.58	-10.48	1	6	0	77	300.293	3	↓ MOL2 SDF SMILES Flexibase

20684598

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20684592

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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)	1.73	6.99	-22.97	2	6	0	81	366.446	4	↓ MOL2 SDF SMILES Flexibase

20684592

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20684598

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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)	1.73	7.01	-22.89	2	6	0	81	366.446	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = targets
page.num = 1
catalog.name = smdcchbrprem
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 'smdcchbrprem' 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=smdcchbrprem&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": "smdcchbrprem"        

    });
</script>

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