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ZINC Item

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62861594

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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)	1.53	6.22	-91.98	3	2	2	21	198.354	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	4.3	-36.33	2	2	1	20	197.346	3	↓ MOL2 SDF SMILES Flexibase

62861595

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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)	1.53	6.36	-103.69	3	2	2	21	198.354	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	4.26	-34.33	2	2	1	20	197.346	3	↓ MOL2 SDF SMILES Flexibase

62861596

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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	5.86	-92.57	3	2	2	21	184.327	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	3.75	-35.44	2	2	1	20	183.319	2	↓ MOL2 SDF SMILES Flexibase

62861597

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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	5.86	-92.3	3	2	2	21	184.327	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	3.97	-36.16	2	2	1	20	183.319	2	↓ MOL2 SDF SMILES Flexibase

62861598

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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)	2.09	6.99	-93.91	3	2	2	21	212.381	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	5.05	-36.89	2	2	1	20	211.373	4	↓ MOL2 SDF SMILES Flexibase

62861599

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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)	2.09	7.13	-105.19	3	2	2	21	212.381	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	5.02	-34.82	2	2	1	20	211.373	4	↓ MOL2 SDF SMILES Flexibase

62862159

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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)	1.86	6.86	-91.14	3	2	2	21	212.381	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.86	5.11	-36.23	2	2	1	20	211.373	3	↓ MOL2 SDF SMILES Flexibase

62862160

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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)	1.86	6.5	-97.42	3	2	2	21	212.381	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.86	4.86	-37.05	2	2	1	20	211.373	3	↓ MOL2 SDF SMILES Flexibase

62862161

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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)	1.53	6.49	-91.65	3	2	2	21	198.354	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	4.75	-35.6	2	2	1	20	197.346	2	↓ MOL2 SDF SMILES Flexibase

62862162

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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)	1.53	6.33	-91.75	3	2	2	21	198.354	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	4.83	-35.88	2	2	1	20	197.346	2	↓ MOL2 SDF SMILES Flexibase

62862163

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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)	2.42	7.63	-92.94	3	2	2	21	226.408	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	5.86	-36.81	2	2	1	20	225.4	4	↓ MOL2 SDF SMILES Flexibase

62862164

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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)	2.42	7.27	-99.08	3	2	2	21	226.408	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	5.62	-37.59	2	2	1	20	225.4	4	↓ MOL2 SDF SMILES Flexibase

62862165

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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	7.42	-97.07	3	2	2	21	226.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	6.08	-29.5	2	2	1	16	225.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	5.8	-37.82	2	2	1	20	225.4	4	↓ MOL2 SDF SMILES Flexibase

62862166

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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	7.75	-98.79	3	2	2	21	226.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	6.4	-29.09	2	2	1	16	225.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	6.26	-33.54	2	2	1	20	225.4	4	↓ MOL2 SDF SMILES Flexibase

62862167

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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)	2.06	6.68	-93.11	3	2	2	21	212.381	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	5.38	-30.1	2	2	1	16	211.373	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	5.01	-36.13	2	2	1	20	211.373	3	↓ MOL2 SDF SMILES Flexibase

62862168

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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)	2.06	7.21	-92.14	3	2	2	21	212.381	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	6.03	-29.33	2	2	1	16	211.373	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	5.81	-35.98	2	2	1	20	211.373	3	↓ MOL2 SDF SMILES Flexibase

62862169

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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)	2.96	7.92	-94.63	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	6.45	-31.09	2	2	1	16	239.427	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	6.16	-37.19	2	2	1	20	239.427	5	↓ MOL2 SDF SMILES Flexibase

62862170

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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)	2.96	8.57	-100.22	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	7.18	-29.37	2	2	1	16	239.427	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	7.04	-34.16	2	2	1	20	239.427	5	↓ MOL2 SDF SMILES Flexibase

62862329

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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	6.82	-93.14	3	2	2	21	212.381	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	5.61	-31.53	2	2	1	16	211.373	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.01	4.9	-36.26	2	2	1	20	211.373	3	↓ MOL2 SDF SMILES Flexibase

62862330

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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	6.89	-100.13	3	2	2	21	212.381	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	5.57	-32.05	2	2	1	16	211.373	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.01	5.01	-36.84	2	2	1	20	211.373	3	↓ MOL2 SDF SMILES Flexibase

62862331

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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)	1.67	6.33	-98.32	3	2	2	21	198.354	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	5.36	-30.95	2	2	1	16	197.346	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	4.54	-36.26	2	2	1	20	197.346	2	↓ MOL2 SDF SMILES Flexibase

62862332

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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)	1.67	6.43	-93.76	3	2	2	21	198.354	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	5.23	-31.48	2	2	1	16	197.346	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	4.52	-36.16	2	2	1	20	197.346	2	↓ MOL2 SDF SMILES Flexibase

62862333

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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)	2.57	7.68	-95.28	3	2	2	21	226.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	6.16	-31.97	2	2	1	16	225.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	5.74	-37.06	2	2	1	20	225.4	4	↓ MOL2 SDF SMILES Flexibase

62862334

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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)	2.57	7.66	-101.71	3	2	2	21	226.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	6.33	-32.45	2	2	1	16	225.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	5.78	-37.39	2	2	1	20	225.4	4	↓ MOL2 SDF SMILES Flexibase

62867998

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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)	1.55	6.18	-88.54	3	3	2	24	255.45	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	5.88	-96.66	3	3	2	24	255.45	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	3.84	-37.64	2	3	1	23	254.442	5	↓ MOL2 SDF SMILES Flexibase

62867999

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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)	1.55	6.26	-83.67	3	3	2	24	255.45	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	6.23	-92.64	3	3	2	24	255.45	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	3.99	-38.03	2	3	1	23	254.442	5	↓ MOL2 SDF SMILES Flexibase

62868000

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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)	1.21	5.81	-87.39	3	3	2	24	241.423	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	5.75	-90.15	3	3	2	24	241.423	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	3.49	-37.26	2	3	1	23	240.415	4	↓ MOL2 SDF SMILES Flexibase

62868001

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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)	1.21	5.55	-87.77	3	3	2	24	241.423	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	6.81	-89.29	3	3	2	24	241.423	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	3.32	-37.16	2	3	1	23	240.415	4	↓ MOL2 SDF SMILES Flexibase

62868002

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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)	2.11	6.76	-88.91	3	3	2	24	269.477	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	6.23	-96.39	3	3	2	24	269.477	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	4.5	-37.94	2	3	1	23	268.469	6	↓ MOL2 SDF SMILES Flexibase

62868003

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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)	2.11	7.21	-87.56	3	3	2	24	269.477	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	6.74	-102.31	3	3	2	24	269.477	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	4.94	-39.72	2	3	1	23	268.469	6	↓ MOL2 SDF SMILES Flexibase

62965769

Analogs

44725433
44725434
44725435
44725436
44725437

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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)	0.70	4.42	-80.21	3	3	2	24	213.369	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	2.01	-38.16	2	3	1	23	212.361	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.70	6.66	-180.54	4	3	3	25	214.377	3	↓ MOL2 SDF SMILES Flexibase

62965770

Analogs

44725433
44725434
44725435
44725436
44725437

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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)	0.70	4.54	-81.68	3	3	2	24	213.369	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	2.15	-35.28	2	3	1	23	212.361	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.70	6.61	-187.6	4	3	3	25	214.377	3	↓ MOL2 SDF SMILES Flexibase

62980186

Analogs

44679359
44679360
44679362
44679364

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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	5.66	-80.05	3	3	2	24	241.423	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.45	3.55	-34.89	2	3	1	23	240.415	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.45	7.68	-186.54	4	3	3	25	242.431	5	↓ MOL2 SDF SMILES Flexibase

62980187

Analogs

44679359
44679360
44679362
44679364

Draw Identity 99% 90% 80% 70%

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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	5.44	-80.23	3	3	2	24	241.423	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.45	3.32	-37.28	2	3	1	23	240.415	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.45	7.65	-182.12	4	3	3	25	242.431	5	↓ MOL2 SDF SMILES Flexibase

65590648

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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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	8.64	-38.45	1	6	1	54	340.488	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	6.88	-10.82	0	6	0	53	339.48	5	↓ MOL2 SDF SMILES Flexibase

65590650

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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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	8.66	-39.78	1	6	1	54	340.488	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	6.75	-14.97	0	6	0	53	339.48	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 293406
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 = 293406 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=293406&filter.purchasability=annotated

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', {
        "ring.id": "293406"        

    });
</script>

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