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62851174

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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)	6.31	15.68	-52.32	1	5	0	61	428.508	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.31	15.57	-11.49	0	5	0	60	427.5	7	↓ MOL2 SDF SMILES Flexibase

62851175

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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)	6.31	15.7	-50.7	1	5	0	61	428.508	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.31	15.59	-11.01	0	5	0	60	427.5	7	↓ MOL2 SDF SMILES Flexibase

62851176

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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)	5.93	15.05	-51.81	1	5	0	61	414.481	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.93	14.94	-11	0	5	0	60	413.473	7	↓ MOL2 SDF SMILES Flexibase

62883562

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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)	6.76	16.35	-53.74	1	5	0	61	442.535	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.76	16.25	-11.27	0	5	0	60	441.527	7	↓ MOL2 SDF SMILES Flexibase

62883563

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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)	6.76	16.39	-52.49	1	5	0	61	442.535	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.76	16.27	-10.82	0	5	0	60	441.527	7	↓ MOL2 SDF SMILES Flexibase

62883564

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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)	6.38	15.73	-53.48	1	5	0	61	428.508	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.38	15.62	-10.72	0	5	0	60	427.5	7	↓ MOL2 SDF SMILES Flexibase

62883565

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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)	6.37	16.23	-51.82	1	5	0	61	442.535	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.37	16.1	-10.89	0	5	0	60	441.527	7	↓ MOL2 SDF SMILES Flexibase

62883566

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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)	6.37	16.22	-52.03	1	5	0	61	442.535	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.37	16.13	-10.44	0	5	0	60	441.527	7	↓ MOL2 SDF SMILES Flexibase

62883567

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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)	6.00	15.56	-53.04	1	5	0	61	428.508	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.00	15.48	-10.45	0	5	0	60	427.5	7	↓ MOL2 SDF SMILES Flexibase

62883568

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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)	6.37	14.99	-53.73	1	6	0	70	458.534	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.37	14.89	-11.64	0	6	0	69	457.526	8	↓ MOL2 SDF SMILES Flexibase

62883569

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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)	6.37	15.01	-52.27	1	6	0	70	458.534	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.37	14.91	-11.18	0	6	0	69	457.526	8	↓ MOL2 SDF SMILES Flexibase

62883570

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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)	5.99	14.35	-53.36	1	6	0	70	444.507	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.99	14.25	-11.18	0	6	0	69	443.499	8	↓ MOL2 SDF SMILES Flexibase

62883571

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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)	6.40	15.74	-57.48	1	6	0	70	458.534	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.40	15.63	-14.62	0	6	0	69	457.526	8	↓ MOL2 SDF SMILES Flexibase

62883572

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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)	6.40	15.77	-56.44	1	6	0	70	458.534	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.40	15.65	-14.07	0	6	0	69	457.526	8	↓ MOL2 SDF SMILES Flexibase

62883573

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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)	6.02	15.11	-57.51	1	6	0	70	444.507	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.02	15	-14.04	0	6	0	69	443.499	8	↓ MOL2 SDF SMILES Flexibase

62883574

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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)	6.99	16.2	-49.96	1	5	0	61	462.953	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.99	16.1	-10.26	0	5	0	60	461.945	7	↓ MOL2 SDF SMILES Flexibase

62883575

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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)	6.99	16.22	-48.21	1	5	0	61	462.953	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.99	16.12	-9.7	0	5	0	60	461.945	7	↓ MOL2 SDF SMILES Flexibase

62883576

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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)	6.61	15.57	-51.31	1	5	0	61	448.926	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.61	15.46	-9.81	0	5	0	60	447.918	7	↓ MOL2 SDF SMILES Flexibase

62883577

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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)	7.12	16.31	-49.8	1	5	0	61	507.404	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.12	16.2	-10.16	0	5	0	60	506.396	7	↓ MOL2 SDF SMILES Flexibase

62883578

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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)	7.12	16.33	-48.07	1	5	0	61	507.404	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.12	16.21	-9.63	0	5	0	60	506.396	7	↓ MOL2 SDF SMILES Flexibase

62883579

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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)	6.74	15.67	-51.16	1	5	0	61	493.377	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.74	15.57	-9.7	0	5	0	60	492.369	7	↓ MOL2 SDF SMILES Flexibase

62883580

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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)	6.73	16.17	-52.73	1	5	0	61	507.404	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.73	16.06	-12.61	0	5	0	60	506.396	7	↓ MOL2 SDF SMILES Flexibase

62883581

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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)	6.73	16.19	-51.4	1	5	0	61	507.404	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.73	16.07	-12.05	0	5	0	60	506.396	7	↓ MOL2 SDF SMILES Flexibase

62883582

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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)	6.36	15.53	-52.59	1	5	0	61	493.377	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.36	15.43	-12.16	0	5	0	60	492.369	7	↓ MOL2 SDF SMILES Flexibase

62883583

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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)	6.34	14.97	-55.36	1	6	0	70	458.534	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.34	14.87	-13.29	0	6	0	69	457.526	8	↓ MOL2 SDF SMILES Flexibase

62883584

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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)	6.34	15.01	-54.37	1	6	0	70	458.534	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.34	14.89	-12.77	0	6	0	69	457.526	8	↓ MOL2 SDF SMILES Flexibase

62883585

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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)	5.96	14.35	-55.41	1	6	0	70	444.507	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.96	14.24	-12.73	0	6	0	69	443.499	8	↓ MOL2 SDF SMILES Flexibase

62883586

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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)	6.60	16.08	-53.24	1	5	0	61	462.953	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.60	15.97	-13	0	5	0	60	461.945	7	↓ MOL2 SDF SMILES Flexibase

62883587

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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)	6.60	16.1	-51.94	1	5	0	61	462.953	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.60	15.99	-12.45	0	5	0	60	461.945	7	↓ MOL2 SDF SMILES Flexibase

62883588

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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)	6.22	15.45	-53.13	1	5	0	61	448.926	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.22	15.34	-12.47	0	5	0	60	447.918	7	↓ MOL2 SDF SMILES Flexibase

62883589

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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)	8.02	17.99	-52.95	1	5	0	61	484.616	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	8.02	17.9	-10.66	0	5	0	60	483.608	8	↓ MOL2 SDF SMILES Flexibase

62883590

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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)	8.02	18.03	-51.68	1	5	0	61	484.616	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	8.02	17.92	-10.19	0	5	0	60	483.608	8	↓ MOL2 SDF SMILES Flexibase

62883591

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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)	7.64	17.37	-52.73	1	5	0	61	470.589	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.64	17.26	-10.09	0	5	0	60	469.581	8	↓ MOL2 SDF SMILES Flexibase

62883595

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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)	5.96	14.9	-55.14	1	7	0	79	488.56	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.96	14.79	-13.8	0	7	0	78	487.552	9	↓ MOL2 SDF SMILES Flexibase

62883596

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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)	5.96	14.92	-51.87	1	7	0	79	488.56	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.96	14.81	-13.16	0	7	0	78	487.552	9	↓ MOL2 SDF SMILES Flexibase

62883597

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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)	5.58	14.26	-54.98	1	7	0	79	474.533	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.58	14.16	-13.27	0	7	0	78	473.525	9	↓ MOL2 SDF SMILES Flexibase

62883598

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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)	5.99	14.46	-62.29	1	7	0	79	488.56	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.99	14.36	-17.36	0	7	0	78	487.552	9	↓ MOL2 SDF SMILES Flexibase

62883599

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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)	5.99	14.48	-59.2	1	7	0	79	488.56	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.99	14.36	-17.01	0	7	0	78	487.552	9	↓ MOL2 SDF SMILES Flexibase

62883600

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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)	5.61	13.82	-62.16	1	7	0	79	474.533	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.61	13.71	-16.99	0	7	0	78	473.525	9	↓ MOL2 SDF SMILES Flexibase

62883601

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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)	5.94	14.82	-52.11	1	8	0	89	518.586	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.94	14.71	-13.28	0	8	0	87	517.578	10	↓ MOL2 SDF SMILES Flexibase

62883602

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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)	5.94	14.84	-52.6	1	8	0	89	518.586	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.94	14.72	-12.71	0	8	0	87	517.578	10	↓ MOL2 SDF SMILES Flexibase

62883603

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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)	5.56	14.19	-51.6	1	8	0	89	504.559	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.56	14.07	-12.8	0	8	0	87	503.551	10	↓ MOL2 SDF SMILES Flexibase

62883610

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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)	6.47	15.74	-51.89	1	5	0	61	446.498	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.47	15.64	-10.61	0	5	0	60	445.49	7	↓ MOL2 SDF SMILES Flexibase

62883611

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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)	6.47	15.77	-48.37	1	5	0	61	446.498	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.47	15.67	-10.03	0	5	0	60	445.49	7	↓ MOL2 SDF SMILES Flexibase

62883612

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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)	6.10	15.12	-49.53	1	5	0	61	432.471	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.10	15.01	-10.11	0	5	0	60	431.463	7	↓ MOL2 SDF SMILES Flexibase

62883613

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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)	6.09	15.7	-57.23	1	5	0	61	446.498	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.09	15.61	-14.75	0	5	0	60	445.49	7	↓ MOL2 SDF SMILES Flexibase

62883614

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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)	6.09	15.73	-54.42	1	5	0	61	446.498	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.09	15.63	-14.21	0	5	0	60	445.49	7	↓ MOL2 SDF SMILES Flexibase

62883615

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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)	5.71	15.08	-55.54	1	5	0	61	432.471	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.71	14.98	-14.15	0	5	0	60	431.463	7	↓ MOL2 SDF SMILES Flexibase

62883616

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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)	6.35	14.28	-55.07	1	7	0	79	488.56	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.35	14.18	-12.84	0	7	0	78	487.552	9	↓ MOL2 SDF SMILES Flexibase

62883617

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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)	6.35	14.31	-51.73	1	7	0	79	488.56	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.35	14.2	-12.28	0	7	0	78	487.552	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 290684
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 = 290684 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=290684&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": "290684"        

    });
</script>

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