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69890516

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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)	0.66	1.15	-36.55	2	6	0	79	225.296	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.66	0.4	-35.59	1	6	-1	74	224.288	3	↓ MOL2 SDF SMILES Flexibase

69890517

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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)	0.66	1.38	-34.76	2	6	0	79	225.296	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.66	0.38	-39.02	1	6	-1	74	224.288	3	↓ MOL2 SDF SMILES Flexibase

69890518

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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)	0.66	1.38	-34.74	2	6	0	79	225.296	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.66	0.31	-36.55	1	6	-1	74	224.288	3	↓ MOL2 SDF SMILES Flexibase

69890519

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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)	0.66	1.16	-36.58	2	6	0	79	225.296	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.66	0.38	-39.51	1	6	-1	74	224.288	3	↓ MOL2 SDF SMILES Flexibase

69890520

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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)	0.71	1.59	-36.86	2	6	0	79	225.296	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.71	0.86	-38.94	1	6	-1	74	224.288	4	↓ MOL2 SDF SMILES Flexibase

69890521

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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)	0.71	1.76	-33.94	2	6	0	79	225.296	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.71	1.31	-38.98	1	6	-1	74	224.288	4	↓ MOL2 SDF SMILES Flexibase

69890524

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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)	0.71	2	-35.05	2	6	0	79	225.296	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.71	1.31	-38.8	1	6	-1	74	224.288	4	↓ MOL2 SDF SMILES Flexibase

69890525

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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)	0.71	1.84	-35.12	2	6	0	79	225.296	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.71	0.83	-38.74	1	6	-1	74	224.288	4	↓ MOL2 SDF SMILES Flexibase

69890526

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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	0.76	-36.77	2	6	0	79	211.269	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.21	0.03	-39.03	1	6	-1	74	210.261	3	↓ MOL2 SDF SMILES Flexibase

69890527

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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	0.51	-36.73	2	6	0	79	211.269	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.21	-0.23	-39.03	1	6	-1	74	210.261	3	↓ MOL2 SDF SMILES Flexibase

69890529

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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	-34.58	2	6	0	79	211.269	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.21	-0.26	-38.92	1	6	-1	74	210.261	3	↓ MOL2 SDF SMILES Flexibase

69890530

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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	1.01	-35.11	2	6	0	79	211.269	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.21	0	-38.94	1	6	-1	74	210.261	3	↓ MOL2 SDF SMILES Flexibase

69890531

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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)	0.71	2.29	-36.32	2	6	0	79	225.296	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.71	1.1	-36.3	1	6	-1	74	224.288	5	↓ MOL2 SDF SMILES Flexibase

69890532

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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)	0.71	2.47	-36.24	2	6	0	79	225.296	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.71	1.38	-36.53	1	6	-1	74	224.288	5	↓ MOL2 SDF SMILES Flexibase

69890533

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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)	0.71	2.47	-36.25	2	6	0	79	225.296	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.71	1.58	-36.59	1	6	-1	74	224.288	5	↓ MOL2 SDF SMILES Flexibase

69890534

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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)	0.71	2.29	-36.32	2	6	0	79	225.296	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.71	1.09	-36.58	1	6	-1	74	224.288	5	↓ MOL2 SDF SMILES Flexibase

69890535

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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)	0.60	1.74	-36.03	2	6	0	79	225.296	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.60	0.57	-36.38	1	6	-1	74	224.288	4	↓ MOL2 SDF SMILES Flexibase

69890537

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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)	0.60	1.75	-36	2	6	0	79	225.296	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.60	0.59	-36.29	1	6	-1	74	224.288	4	↓ MOL2 SDF SMILES Flexibase

69890538

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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)	0.60	1.72	-36.05	2	6	0	79	225.296	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.60	0.52	-36.69	1	6	-1	74	224.288	4	↓ MOL2 SDF SMILES Flexibase

69890539

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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)	0.60	1.78	-36.04	2	6	0	79	225.296	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.60	0.59	-36.71	1	6	-1	74	224.288	4	↓ MOL2 SDF SMILES Flexibase

69890540

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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)	0.10	1.07	-36.1	2	6	0	79	211.269	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.10	-0.09	-36.46	1	6	-1	74	210.261	3	↓ MOL2 SDF SMILES Flexibase

69890541

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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)	0.10	1.06	-36.09	2	6	0	79	211.269	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.10	-0.13	-36.79	1	6	-1	74	210.261	3	↓ MOL2 SDF SMILES Flexibase

69890542

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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	1.52	-36.32	2	6	0	79	211.269	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.15	0.33	-36.31	1	6	-1	74	210.261	4	↓ MOL2 SDF SMILES Flexibase

69890543

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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	1.7	-36.21	2	6	0	79	211.269	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.15	0.6	-36.48	1	6	-1	74	210.261	4	↓ MOL2 SDF SMILES Flexibase

69890544

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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	1.69	-36.23	2	6	0	79	211.269	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.15	0.8	-36.64	1	6	-1	74	210.261	4	↓ MOL2 SDF SMILES Flexibase

69890546

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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	1.52	-36.34	2	6	0	79	211.269	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.15	0.32	-36.62	1	6	-1	74	210.261	4	↓ MOL2 SDF SMILES Flexibase

69890548

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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)	-0.35	0.69	-36.37	2	6	0	79	197.242	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.35	-0.5	-36.43	1	6	-1	74	196.234	3	↓ MOL2 SDF SMILES Flexibase

69890550

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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)	-0.35	0.42	-35.93	2	6	0	79	197.242	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.35	-0.75	-36.39	1	6	-1	74	196.234	3	↓ MOL2 SDF SMILES Flexibase

69890552

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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)	-0.35	0.42	-35.93	2	6	0	79	197.242	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.35	-0.78	-36.77	1	6	-1	74	196.234	3	↓ MOL2 SDF SMILES Flexibase

69890553

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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)	-0.35	0.69	-36.39	2	6	0	79	197.242	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.35	-0.51	-36.82	1	6	-1	74	196.234	3	↓ MOL2 SDF SMILES Flexibase

69890555

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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)	0.40	2.05	-36.2	2	6	0	79	225.296	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.40	0.86	-36.21	1	6	-1	74	224.288	4	↓ MOL2 SDF SMILES Flexibase

69890556

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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)	0.40	2.29	-36.17	2	6	0	79	225.296	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.40	1.21	-36.45	1	6	-1	74	224.288	4	↓ MOL2 SDF SMILES Flexibase

69890557

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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)	0.40	2.22	-36.04	2	6	0	79	225.296	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.40	1.31	-36.64	1	6	-1	74	224.288	4	↓ MOL2 SDF SMILES Flexibase

69890559

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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)	0.40	2.11	-36.26	2	6	0	79	225.296	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.40	0.91	-36.46	1	6	-1	74	224.288	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 328018
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 = 328018 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=328018&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": "328018"        

    });
</script>

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