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)	1.65	4.93	-9.52	0	3	0	31	238.088	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.65	5.19	-29.3	1	3	1	32	239.096	1	↓ MOL2 SDF SMILES Flexibase

34242081

Analogs

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Vendors

Aldrich CPR
- CCA003576|ALDRICH

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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)	2.50	7.5	-11.64	0	4	0	52	274.279	1	↓ MOL2 SDF SMILES Flexibase

71779625

Analogs

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Aldrich CPR
- CCA003451|ALDRICH

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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)	0.42	3.31	-52.52	1	6	-1	94	260.273	3	↓ MOL2 SDF SMILES Flexibase

71779624

Analogs

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Aldrich CPR
- CCA003451|ALDRICH

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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)	0.42	3.02	-53.3	1	6	-1	94	260.273	3	↓ MOL2 SDF SMILES Flexibase

32144121

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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)	3.90	7.95	-94.77	0	6	-2	105	268.228	4	↓ MOL2 SDF SMILES Flexibase

71779517

Analogs

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Popular Name: tert-butyl tert-butyl

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Vendors

Aldrich CPR
- CCA003346|ALDRICH

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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)	2.66	4.31	-5.65	2	4	0	67	252.31	5	↓ MOL2 SDF SMILES Flexibase

71779516

Analogs

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Popular Name: tert-butyl tert-butyl

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Vendors

Aldrich CPR
- CCA003346|ALDRICH

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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)	2.66	4.23	-8.07	2	4	0	67	252.31	5	↓ MOL2 SDF SMILES Flexibase

71779378

Analogs

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Aldrich CPR
- CCA003223|ALDRICH

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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)	3.67	8.59	-11.55	1	4	0	51	259.305	5	↓ MOL2 SDF SMILES Flexibase

71779377

Analogs

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Aldrich CPR
- CCA003223|ALDRICH

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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)	3.67	8.56	-8.63	1	4	0	51	259.305	5	↓ MOL2 SDF SMILES Flexibase

373525

Analogs

391075
752539
2742159
16524378
17074195

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Aldrich CPR
- CCA003192|ALDRICH

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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)	2.82	7.82	-11.57	0	2	0	20	227.238	1	↓ MOL2 SDF SMILES Flexibase

71779229

Analogs

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Aldrich CPR
- CCA003082|ALDRICH

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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)	4.10	7.98	-3.87	0	2	0	29	239.318	4	↓ MOL2 SDF SMILES Flexibase

71779228

Analogs

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Aldrich CPR
- CCA003082|ALDRICH

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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)	4.10	7.95	-3.9	0	2	0	29	239.318	4	↓ MOL2 SDF SMILES Flexibase

71779193

Analogs

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Aldrich CPR
- CCA003050|ALDRICH

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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)	2.95	3.86	-6.81	1	3	0	38	239.702	1	↓ MOL2 SDF SMILES Flexibase

71779192

Analogs

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Aldrich CPR
- CCA003050|ALDRICH

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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)	2.95	3.86	-6.81	1	3	0	38	239.702	1	↓ MOL2 SDF SMILES Flexibase

71779106

Analogs

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Aldrich CPR
- CCA002979|ALDRICH

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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)	1.48	2.43	-10.29	1	5	0	70	236.271	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	3.44	-65.71	0	5	-1	73	235.263	1	↓ MOL2 SDF SMILES Flexibase

71779105

Analogs

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Aldrich CPR
- CCA002979|ALDRICH

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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)	1.48	2.58	-9.75	1	5	0	70	236.271	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	3.59	-65.64	0	5	-1	73	235.263	1	↓ MOL2 SDF SMILES Flexibase

71779104

Analogs

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Aldrich CPR
- CCA002979|ALDRICH

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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)	1.48	2.57	-9.97	1	5	0	70	236.271	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	3.59	-67.99	0	5	-1	73	235.263	1	↓ MOL2 SDF SMILES Flexibase

71779103

Analogs

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Aldrich CPR
- CCA002979|ALDRICH

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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)	1.48	2.29	-10.91	1	5	0	70	236.271	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	3.31	-68.88	0	5	-1	73	235.263	1	↓ MOL2 SDF SMILES Flexibase

71779058

Analogs

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Aldrich CPR
- CCA002940|ALDRICH

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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)	0.57	3.39	-105.75	0	6	-2	106	237.211	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.57	2.54	-60.24	1	6	-1	103	238.219	4	↓ MOL2 SDF SMILES Flexibase

198521

Analogs

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And 6 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)	4.14	5.83	-7.38	2	4	57	246.358	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.14	5.83	-6.36	2	4	57	246.358	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.14	5.85	-5.89	2	4	57	246.358	3	↓ MOL2 SDF SMILES Flexibase

71778753

Analogs

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Aldrich CPR
- CCA002653|ALDRICH

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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)	2.39	5.71	-27.09	0	7	-1	115	251.096	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.39	4.73	-8.69	1	7	0	112	252.104	3	↓ MOL2 SDF SMILES Flexibase

71778751

Analogs

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Aldrich CPR
- CCA002651|ALDRICH

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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)	-0.15	-1.85	-18.03	3	7	0	116	238.199	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.04	-3.4	-51.11	2	7	-1	122	237.191	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.15	-0.64	-55.32	2	7	-1	119	237.191	5	↓ MOL2 SDF SMILES Flexibase

71778750

Analogs

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Aldrich CPR
- CCA002651|ALDRICH

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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)	-0.15	-1.85	-17.64	3	7	0	116	238.199	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.04	-3.11	-50.06	2	7	-1	122	237.191	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.15	-0.64	-55.22	2	7	-1	119	237.191	5	↓ MOL2 SDF SMILES Flexibase

71778749

Analogs

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Aldrich CPR
- CCA002650|ALDRICH

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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)	0.16	1.82	-17.83	2	6	0	96	236.227	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.34	0.27	-50.11	1	6	-1	102	235.219	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.16	3.03	-54.96	1	6	-1	99	235.219	6	↓ MOL2 SDF SMILES Flexibase

71778748

Analogs

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Vendors

Aldrich CPR
- CCA002650|ALDRICH

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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)	0.16	1.82	-17.83	2	6	0	96	236.227	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.34	0.56	-49.02	1	6	-1	102	235.219	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.16	3.03	-54.96	1	6	-1	99	235.219	6	↓ MOL2 SDF SMILES Flexibase

71778734

Analogs

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Aldrich CPR
- CCA002636|ALDRICH

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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)	1.78	8.58	-10.25	0	3	0	58	265.312	1	↓ MOL2 SDF SMILES Flexibase

71778733

Analogs

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Aldrich CPR
- CCA002636|ALDRICH

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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)	1.78	8.53	-8.46	0	3	0	58	265.312	1	↓ MOL2 SDF SMILES Flexibase

71778732

Analogs

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Aldrich CPR
- CCA002636|ALDRICH

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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)	1.78	8.53	-8.4	0	3	0	58	265.312	1	↓ MOL2 SDF SMILES Flexibase

71778731

Analogs

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Aldrich CPR
- CCA002636|ALDRICH

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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)	1.78	8.59	-10.2	0	3	0	58	265.312	1	↓ MOL2 SDF SMILES Flexibase

71778701

Analogs

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Vendors

Aldrich CPR
- CCA002616|ALDRICH

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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)	3.18	6.47	-7	1	2	0	29	253.273	2	↓ MOL2 SDF SMILES Flexibase

71778631

Analogs

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Popular Name: ethyl ethyl

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Vendors

Aldrich CPR
- CCA002553|ALDRICH

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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)	0.81	2.07	-52.16	0	6	-1	96	270.286	6	↓ MOL2 SDF SMILES Flexibase

71778627

Analogs

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Vendors

Aldrich CPR
- CCA002544|ALDRICH
Otava (Virtual)
- 5621415

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
Ref Reference (pH 7)	2.11	6.67	-9.09	1	4	0	47	235.674	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	7.13	-35.89	2	4	1	48	236.682	1	↓ MOL2 SDF SMILES Flexibase

71778578

Analogs

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Vendors

Aldrich CPR
- CCA002504|ALDRICH

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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)	1.95	1.93	-28.64	3	4	1	55	228.341	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	1.81	-9.99	2	4	0	53	227.333	3	↓ MOL2 SDF SMILES Flexibase

71778555

Analogs

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Vendors

Aldrich CPR
- CCA002480|ALDRICH

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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)	0.21	0.91	-14.57	1	5	0	94	231.133	1	↓ MOL2 SDF SMILES Flexibase

71778554

Analogs

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Vendors

Aldrich CPR
- CCA002480|ALDRICH

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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)	0.21	0.92	-14.51	1	5	0	94	231.133	1	↓ MOL2 SDF SMILES Flexibase

71778553

Analogs

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Aldrich CPR
- CCA002480|ALDRICH

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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)	0.21	0.74	-19.45	1	5	0	94	231.133	1	↓ MOL2 SDF SMILES Flexibase

71778541

Analogs

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Vendors

Aldrich CPR
- CCA002465|ALDRICH

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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)	-0.42	-1.12	-15.38	4	5	0	103	240.284	3	↓ MOL2 SDF SMILES Flexibase

71778540

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Aldrich CPR
- CCA002464|ALDRICH

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
Ref Reference (pH 7)	-1.21	-1.48	-15.4	4	5	0	103	226.257	3	↓ MOL2 SDF SMILES Flexibase

71778539

Analogs

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Vendors

Aldrich CPR
- CCA002463|ALDRICH

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
Ref Reference (pH 7)	-1.06	-0.51	-20.96	3	6	0	106	268.294	4	↓ MOL2 SDF SMILES Flexibase

1606962

Analogs

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Vendors

Aldrich CPR
- CCA002419|ALDRICH

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

17125001

Analogs

4394940
4394941

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Vendors

Aldrich CPR
- CCA002401|ALDRICH

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
Ref Reference (pH 7)	1.01	2.58	-16.66	1	6	0	103	269.26	2	↓ MOL2 SDF SMILES Flexibase

71778417

Analogs

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Popular Name: benzyl benzyl

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Vendors

Aldrich CPR
- CCA002346|ALDRICH

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
Ref Reference (pH 7)	3.09	8.28	-8.04	1	3	0	47	274.291	6	↓ MOL2 SDF SMILES Flexibase

71778416

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

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Vendors

Aldrich CPR
- CCA002346|ALDRICH

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
Ref Reference (pH 7)	3.09	8.28	-8.04	1	3	0	47	274.291	6	↓ MOL2 SDF SMILES Flexibase

71778386

Analogs

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Vendors

Aldrich CPR
- CCA002319|ALDRICH

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
Ref Reference (pH 7)	1.51	7.17	-19.73	0	5	0	58	273.288	5	↓ MOL2 SDF SMILES Flexibase

71778374

Analogs

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Vendors

Aldrich CPR
- CCA002305|ALDRICH

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
Ref Reference (pH 7)	2.69	5.05	-16.84	2	4	0	58	259.092	2	↓ MOL2 SDF SMILES Flexibase

71778364

Analogs

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Vendors

Aldrich CPR
- CCA002291|ALDRICH

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
Ref Reference (pH 7)	2.66	9.58	-18.37	0	3	0	39	263.296	3	↓ MOL2 SDF SMILES Flexibase

71778285

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Aldrich CPR
- CCA002228|ALDRICH

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
Ref Reference (pH 7)	2.59	4.23	-9.06	2	3	0	41	228.654	2	↓ MOL2 SDF SMILES Flexibase

71778234

Analogs

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Vendors

Aldrich CPR
- CCA002193|ALDRICH

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
Ref Reference (pH 7)	2.44	6.99	-9.78	0	6	0	92	230.264	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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

    });
</script>