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62948544

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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)	2.47	6.89	-105.37	3	2	2	21	212.381	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	4.48	-36.35	2	2	1	20	211.373	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	5.64	-30.69	2	2	1	16	211.373	1	↓ MOL2 SDF SMILES Flexibase

62948545

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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)	2.47	7.18	-105.92	3	2	2	21	212.381	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	4.76	-35.42	2	2	1	20	211.373	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	5.91	-30.63	2	2	1	16	211.373	1	↓ MOL2 SDF SMILES Flexibase

62948546

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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)	2.47	7.17	-105.9	3	2	2	21	212.381	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	4.98	-35.04	2	2	1	20	211.373	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	5.9	-29.77	2	2	1	16	211.373	1	↓ MOL2 SDF SMILES Flexibase

62948547

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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)	2.47	6.88	-105.35	3	2	2	21	212.381	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	4.69	-35.86	2	2	1	20	211.373	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	5.63	-29.66	2	2	1	16	211.373	1	↓ MOL2 SDF SMILES Flexibase

62948548

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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)	2.00	6.33	-104.57	3	2	2	21	198.354	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	3.92	-36.26	2	2	1	20	197.346	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	5.07	-30.01	2	2	1	16	197.346	1	↓ MOL2 SDF SMILES Flexibase

62948549

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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)	2.00	6.61	-105.09	3	2	2	21	198.354	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	4.4	-34.94	2	2	1	20	197.346	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	5.34	-31	2	2	1	16	197.346	1	↓ MOL2 SDF SMILES Flexibase

62948550

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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)	2.00	6.61	-105.06	3	2	2	21	198.354	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	4.21	-35.44	2	2	1	20	197.346	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	5.34	-30.07	2	2	1	16	197.346	1	↓ MOL2 SDF SMILES Flexibase

62948551

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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)	2.00	6.33	-104.56	3	2	2	21	198.354	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	4.11	-35.77	2	2	1	20	197.346	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	5.07	-31	2	2	1	16	197.346	1	↓ MOL2 SDF SMILES Flexibase

62948564

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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)	2.08	5.95	-101.42	3	2	2	21	198.354	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	3.87	-36.13	2	2	1	20	197.346	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	2.62	-0.48	1	2	0	15	196.338	1	↓ MOL2 SDF SMILES Flexibase

62948565

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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)	2.08	6.25	-102.11	3	2	2	21	198.354	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	2.88	-0.46	1	2	0	15	196.338	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	4.17	-35.3	2	2	1	20	197.346	1	↓ MOL2 SDF SMILES Flexibase

62948566

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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)	2.08	6.23	-101.66	3	2	2	21	198.354	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	2.88	-0.72	1	2	0	15	196.338	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	4.16	-35.57	2	2	1	20	197.346	1	↓ MOL2 SDF SMILES Flexibase

62948567

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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)	2.08	5.92	-100.88	3	2	2	21	198.354	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	3.87	-36.47	2	2	1	20	197.346	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	2.62	-0.62	1	2	0	15	196.338	1	↓ MOL2 SDF SMILES Flexibase

62948580

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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)	2.00	6.29	-104.22	3	2	2	21	198.354	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	4.1	-35.9	2	2	1	20	197.346	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	2.67	-0.68	1	2	0	15	196.338	1	↓ MOL2 SDF SMILES Flexibase

62948581

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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)	2.00	6.29	-103.95	3	2	2	21	198.354	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	3.9	-35.99	2	2	1	20	197.346	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	2.85	-0.89	1	2	0	15	196.338	1	↓ MOL2 SDF SMILES Flexibase

62948594

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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)	1.75	5.71	-102.76	3	2	2	21	184.327	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	3.3	-36.13	2	2	1	20	183.319	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	2.06	-0.69	1	2	0	15	182.311	1	↓ MOL2 SDF SMILES Flexibase

62948595

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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)	1.75	6	-103.26	3	2	2	21	184.327	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	2.32	-0.7	1	2	0	15	182.311	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	3.59	-35.22	2	2	1	20	183.319	1	↓ MOL2 SDF SMILES Flexibase

62948596

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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)	1.75	6	-103.25	3	2	2	21	184.327	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	3.8	-34.89	2	2	1	20	183.319	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	2.53	-1.12	1	2	0	15	182.311	1	↓ MOL2 SDF SMILES Flexibase

62948597

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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)	1.75	5.71	-102.79	3	2	2	21	184.327	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	3.52	-35.74	2	2	1	20	183.319	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	2.26	-1.01	1	2	0	15	182.311	1	↓ MOL2 SDF SMILES Flexibase

62948634

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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)	2.62	6.54	-103	3	2	2	21	212.381	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	3.23	-0.59	1	2	0	15	210.365	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	4.48	-36.34	2	2	1	20	211.373	2	↓ MOL2 SDF SMILES Flexibase

62948635

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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)	2.62	6.53	-102.19	3	2	2	21	212.381	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	4.48	-36.56	2	2	1	20	211.373	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	3.22	-0.6	1	2	0	15	210.365	2	↓ MOL2 SDF SMILES Flexibase

62948660

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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)	0.49	2.31	-39.68	2	3	1	29	213.345	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	3.46	-33.75	2	3	1	26	213.345	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	1.06	-2	1	3	0	24	212.337	2	↓ MOL2 SDF SMILES Flexibase

62948661

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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)	0.49	2.6	-38.92	2	3	1	29	213.345	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	3.74	-33.65	2	3	1	26	213.345	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	1.33	-1.94	1	3	0	24	212.337	2	↓ MOL2 SDF SMILES Flexibase

62948662

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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)	0.49	2.81	-37.59	2	3	1	29	213.345	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	3.74	-32.6	2	3	1	26	213.345	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	1.53	-2.14	1	3	0	24	212.337	2	↓ MOL2 SDF SMILES Flexibase

62948663

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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)	0.49	2.52	-38.47	2	3	1	29	213.345	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	3.46	-32.56	2	3	1	26	213.345	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	1.27	-2.04	1	3	0	24	212.337	2	↓ MOL2 SDF SMILES Flexibase

62948700

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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	6.95	-105.25	3	2	2	21	212.381	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	4.75	-35.87	2	2	1	20	211.373	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	3.31	-0.63	1	2	0	15	210.365	2	↓ MOL2 SDF SMILES Flexibase

62948701

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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	6.95	-105.37	3	2	2	21	212.381	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	4.55	-36.01	2	2	1	20	211.373	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	3.49	-0.82	1	2	0	15	210.365	2	↓ MOL2 SDF SMILES Flexibase

62948706

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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)	1.27	3.03	-32.72	2	3	1	20	226.388	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.27	3.05	-32.72	2	3	1	20	226.388	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	4.3	-82.78	3	3	2	24	227.396	2	↓ MOL2 SDF SMILES Flexibase

62948707

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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)	1.27	3.31	-32.66	2	3	1	20	226.388	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.27	3.32	-32.57	2	3	1	20	226.388	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	4.59	-82.7	3	3	2	24	227.396	2	↓ MOL2 SDF SMILES Flexibase

62948708

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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)	1.27	3.31	-31.73	2	3	1	20	226.388	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.27	3.52	-32.98	2	3	1	20	226.388	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	4.8	-80.91	3	3	2	24	227.396	2	↓ MOL2 SDF SMILES Flexibase

62948709

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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)	1.27	3.03	-31.64	2	3	1	20	226.388	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.27	3.25	-32.91	2	3	1	20	226.388	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	4.51	-81.18	3	3	2	24	227.396	2	↓ MOL2 SDF SMILES Flexibase

62948752

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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)	0.86	3.49	-38.5	2	3	1	29	227.372	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	2.06	-1.93	1	3	0	24	226.364	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	4.43	-32.64	2	3	1	26	227.372	3	↓ MOL2 SDF SMILES Flexibase

62948753

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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)	0.86	3.61	-37.41	2	3	1	29	227.372	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	2.49	-1.87	1	3	0	24	226.364	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	4.7	-33.71	2	3	1	26	227.372	3	↓ MOL2 SDF SMILES Flexibase

62948754

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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)	0.86	3.78	-37.62	2	3	1	29	227.372	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	2.32	-1.95	1	3	0	24	226.364	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	4.69	-32.68	2	3	1	26	227.372	3	↓ MOL2 SDF SMILES Flexibase

62948755

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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)	0.86	3.33	-38.16	2	3	1	29	227.372	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	2.23	-1.9	1	3	0	24	226.364	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	4.43	-33.82	2	3	1	26	227.372	3	↓ MOL2 SDF SMILES Flexibase

62948770

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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)	2.68	6.98	-105.38	3	2	2	21	212.381	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	4.58	-35.93	2	2	1	20	211.373	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	5.73	-30.5	2	2	1	16	211.373	2	↓ MOL2 SDF SMILES Flexibase

62948771

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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)	2.68	7.27	-105.9	3	2	2	21	212.381	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	5.07	-34.98	2	2	1	20	211.373	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	5.99	-31.45	2	2	1	16	211.373	2	↓ MOL2 SDF SMILES Flexibase

62948772

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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)	2.68	7.27	-105.9	3	2	2	21	212.381	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	4.87	-35.09	2	2	1	20	211.373	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	6	-30.5	2	2	1	16	211.373	2	↓ MOL2 SDF SMILES Flexibase

62948773

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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)	2.68	6.98	-105.36	3	2	2	21	212.381	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	4.62	-35.87	2	2	1	20	211.373	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	5.73	-31.55	2	2	1	16	211.373	2	↓ MOL2 SDF SMILES Flexibase

62948812

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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)	0.73	1.46	-47.13	3	4	1	49	240.371	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.73	2.63	-41.73	3	4	1	46	240.371	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.73	0.22	-7.63	2	4	0	44	239.363	2	↓ MOL2 SDF SMILES Flexibase

62948813

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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)	0.73	1.96	-44.69	3	4	1	49	240.371	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.73	2.91	-41.61	3	4	1	46	240.371	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.73	0.68	-7.64	2	4	0	44	239.363	2	↓ MOL2 SDF SMILES Flexibase

62948814

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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)	0.73	1.77	-46.3	3	4	1	49	240.371	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.73	2.9	-40.47	3	4	1	46	240.371	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.73	0.51	-7.53	2	4	0	44	239.363	2	↓ MOL2 SDF SMILES Flexibase

62948815

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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)	0.73	1.49	-47.08	3	4	1	49	240.371	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.73	2.63	-40.38	3	4	1	46	240.371	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.73	0.24	-7.55	2	4	0	44	239.363	2	↓ MOL2 SDF SMILES Flexibase

62948854

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42388518
42388522

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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)	1.65	7.68	-178.33	4	3	3	25	242.431	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	5.47	-81.24	3	3	2	24	241.423	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	4.21	-34.13	2	3	1	20	240.415	3	↓ MOL2 SDF SMILES Flexibase

62948855

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42388518
42388522

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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)	1.65	7.97	-179.01	4	3	3	25	242.431	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	5.75	-80.73	3	3	2	24	241.423	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	4.47	-34.13	2	3	1	20	240.415	3	↓ MOL2 SDF SMILES Flexibase

62948856

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42388518
42388522

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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)	1.65	7.96	-178.95	4	3	3	25	242.431	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	4.48	-34.44	2	3	1	20	240.415	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	5.75	-80.76	3	3	2	24	241.423	3	↓ MOL2 SDF SMILES Flexibase

62948857

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42388518
42388522

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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)	1.65	7.67	-178.25	4	3	3	25	242.431	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	4.21	-34.27	2	3	1	20	240.415	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	5.47	-81.22	3	3	2	24	241.423	3	↓ MOL2 SDF SMILES Flexibase

62948864

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42422742
42422743

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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)	0.85	2.28	-32.07	3	4	1	46	240.371	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.85	1.52	-37.11	3	4	1	49	240.371	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.85	0.26	-7.25	2	4	0	44	239.363	2	↓ MOL2 SDF SMILES Flexibase

62948865

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42422742
42422743

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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)	0.85	2.55	-32.15	3	4	1	46	240.371	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.85	0.53	-7.2	2	4	0	44	239.363	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.85	1.8	-36.74	3	4	1	49	240.371	2	↓ MOL2 SDF SMILES Flexibase

62948866

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42422742
42422743

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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)	0.85	2.54	-32.25	3	4	1	46	240.371	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.85	1.78	-42.51	3	4	1	49	240.371	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.85	0.5	-8.26	2	4	0	44	239.363	2	↓ MOL2 SDF SMILES Flexibase

62948867

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42422742
42422743

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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)	0.85	2.25	-31.98	3	4	1	46	240.371	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.85	1.49	-42.86	3	4	1	49	240.371	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.85	0.25	-8.33	2	4	0	44	239.363	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 257828
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 = 257828 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=257828&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": "257828"        

    });
</script>

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