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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.80	12.45	-11.65	1	5	66	380.451	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	7.99	9.26	-10.55	1	5	70	380.451	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	7.99	9.35	-11	1	5	70	380.451	4	↓ MOL2 SDF SMILES Flexibase

53070713

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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

38197764

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Popular Name: Gatifloxacin Gatifloxacin

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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
Hi High (pH 8-9.5)	-0.04	7.83	-63.43	1	7	-1	87	374.392	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.04	7.05	-52.32	3	7	1	88	376.408	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.78	7.73	-77.5	3	7	1	94	376.408	3	↓ MOL2 SDF SMILES Flexibase

597048

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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)	2.51	1.76	-42.1	3	8	1	120	375.382	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.56	-1.9	-38.85	3	8	1	123	375.382	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	3.14	-23.66	2	8	0	115	374.374	5	↓ MOL2 SDF SMILES Flexibase

53226781

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Popular Name: PERINDOPRIL PERINDOPRIL

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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

4096261

Analogs

13523524
13523529
13523533

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Popular Name: Protirelin Protirelin

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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)	-2.03	0.18	-23.59	5	10	0	150	362.39	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.03	0.01	-48.98	6	10	1	152	363.398	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.91	-8.71	-54.13	6	10	1	160	363.398	6	↓ MOL2 SDF SMILES Flexibase

53151228

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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

53147422

Analogs

1698429
3978730

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Popular Name: Ajmalicine Ajmalicine

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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

85994851

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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

4081845

Analogs

5480265
17020179
1280152

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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)	1.00	5.37	-43.05	3	7	1	98	352.407	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	1.23	-10.55	2	7	0	96	351.399	1	↓ MOL2 SDF SMILES Flexibase

53007741

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Popular Name: Usnic acid Usnic acid

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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
Mid Mid (pH 6-8)	1.59	5.79	-89.07	1	7	-2	127	342.303	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.01	4.25	-18.97	2	7	0	118	344.319	2	↓ MOL2 SDF SMILES Flexibase

53226529

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Popular Name: Cyclacillin Cyclacillin

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Vendors

Aldrich CPR
- PH005076|ALDRICH
American Custom Chemicals Corp.
- API0009112

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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

95616603

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Popular Name: Topiramate Topiramate

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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

53006806

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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

13512486

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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)	2.01	1.85	-45.9	1	6	-1	102	327.341	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.83	4.67	-49.37	1	6	-1	99	327.341	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.83	4.6	-53.01	1	6	-1	99	327.341	3	↓ MOL2 SDF SMILES Flexibase

95626706

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Popular Name: Versed Versed

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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

53174604

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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

39569538

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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)	2.33	9.56	-39.99	1	4	1	37	324.448	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	7.36	-11.18	0	4	0	36	323.44	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.33	10.01	-90.93	2	4	2	39	325.456	3	↓ MOL2 SDF SMILES Flexibase

95619098

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Popular Name: Ranitidine Ranitidine

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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

53199482

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Popular Name: THEBAINE THEBAINE

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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

84589076

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Popular Name: Warfarin Warfarin

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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

53045055

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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

53045054

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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

55161150

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Popular Name: INN INN

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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

91689892

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Popular Name: Physostigmine Physostigmine

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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

896468

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Popular Name: Chlormezanone Chlormezanone

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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

49538594

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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)	0.82	0.22	-59.92	3	5	0	85	272.37	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.82	-1.07	-41.57	2	5	-1	80	271.362	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.82	0.05	-49.18	4	5	1	83	273.378	6	↓ MOL2 SDF SMILES Flexibase

49552142

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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
Hi High (pH 8-9.5)	0.82	-0.91	-41.79	2	5	-1	80	271.362	6	↓ MOL2 SDF SMILES Flexibase

87515509

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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

35259491

Analogs

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Popular Name: Acetylcarnosine Acetylcarnosine

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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
Mid Mid (pH 6-8)	-3.36	2.41	-66.45	3	8	-1	127	267.265	7	↓ MOL2 SDF SMILES Flexibase

95627758

Analogs

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Popular Name: Indirubin Indirubin

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And 3 More

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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

13298720

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Popular Name: Thiamylal Thiamylal

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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)	2.48	2.7	-33.7	1	4	-1	65	253.347	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	2.59	-33.3	1	4	-1	65	253.347	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	4.52	-5.67	2	4	0	58	254.355	5	↓ MOL2 SDF SMILES Flexibase

95671364

Analogs

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Popular Name: Thiamylal Thiamylal

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Vendors

Tetrahedron Building Blocks
- TS28666

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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

38192538

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And 5 More

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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
Mid Mid (pH 6-8)	2.00	5.05	-60.11	1	5	0	78	250.261	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	6.46	-21.24	1	5	0	74	250.261	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.55	6.95	-50.92	2	5	1	75	251.269	1	↓ MOL2 SDF SMILES Flexibase

18189761

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Popular Name: Pinacidil Pinacidil

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And 15 More

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.18	9.68	-19.84	2	5	76	245.33	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.18	8.8	-19.26	2	5	76	245.33	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.01	8.02	-6.12	2	5	73	245.33	5	↓ MOL2 SDF SMILES Flexibase

18096411

Analogs

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Popular Name: Pinacidil Pinacidil

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And 14 More

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.18	9.62	-19.9	2	5	76	245.33	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.01	8.24	-6.23	2	5	73	245.33	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.01	10.68	-5.25	2	5	73	245.33	5	↓ MOL2 SDF SMILES Flexibase

95660919

Analogs

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Popular Name: Mephobarbital Mephobarbital

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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

95671365

Analogs

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Popular Name: Mephobarbital Mephobarbital

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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

53226479

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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

95588079

Analogs

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Popular Name: Phenobarbital Phenobarbital

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And 2 More

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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

14768667

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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)	0.43	5.93	-7.01	7	5	0	100	206.273	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.17	4.94	-28.01	7	5	1	104	206.273	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	5.35	-6.17	6	5	0	98	205.265	6	↓ MOL2 SDF SMILES Flexibase

53022902

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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

52971887

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Activity (Go SEA)

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

Parameters Provided:

page.format = basic
page.num = 1
catalog.name = sweetlead
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 'sweetlead' 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=sweetlead&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": "sweetlead"        

    });
</script>