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ZINC Item

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35624007

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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)	0.34	4.91	-98.34	0	8	-2	127	318.314	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.34	5.02	-50.6	1	8	-1	124	319.322	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.16	3.32	-17.69	3	8	0	121	320.33	6	↓ MOL2 SDF SMILES Flexibase

35633324

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35633326

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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)	1.35	5.49	-72.94	2	6	0	91	306.391	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.35	5.84	-54.06	3	6	1	89	307.399	6	↓ MOL2 SDF SMILES Flexibase

35633326

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35633324

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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)	1.35	5.49	-73.37	2	6	0	91	306.391	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.35	5.84	-52.23	3	6	1	89	307.399	6	↓ MOL2 SDF SMILES Flexibase

35633328

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35633330

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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)	0.97	4.66	-75.28	2	6	0	91	292.364	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.97	5	-55.51	3	6	1	89	293.372	5	↓ MOL2 SDF SMILES Flexibase

35633330

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35633328

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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)	0.97	4.66	-75.78	2	6	0	91	292.364	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.97	4.99	-53.53	3	6	1	89	293.372	5	↓ MOL2 SDF SMILES Flexibase

35633332

Analogs

35633334

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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)	1.37	5.5	-76.06	2	6	0	91	306.391	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	5.85	-51.95	3	6	1	89	307.399	6	↓ MOL2 SDF SMILES Flexibase

35633334

Analogs

35633332

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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)	1.37	5.5	-76.47	2	6	0	91	306.391	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	5.85	-51.42	3	6	1	89	307.399	6	↓ MOL2 SDF SMILES Flexibase

35633335

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35633337

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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)	1.00	4.66	-77.79	2	6	0	91	292.364	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	5.01	-53.2	3	6	1	89	293.372	5	↓ MOL2 SDF SMILES Flexibase

35633337

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35633335

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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)	1.00	4.67	-78.23	2	6	0	91	292.364	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	5.01	-52.6	3	6	1	89	293.372	5	↓ MOL2 SDF SMILES Flexibase

35634132

Analogs

35634133

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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)	1.32	3.48	-56.6	1	6	-1	94	306.367	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.32	3.77	-14.4	2	6	0	92	307.375	4	↓ MOL2 SDF SMILES Flexibase

35634133

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35634132

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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)	1.32	3.51	-56.82	1	6	-1	94	306.367	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.32	3.79	-14.29	2	6	0	92	307.375	4	↓ MOL2 SDF SMILES Flexibase

35634134

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35634135

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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)	1.30	3.47	-55.62	1	6	-1	94	306.367	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.30	3.76	-13.48	2	6	0	92	307.375	4	↓ MOL2 SDF SMILES Flexibase

35634135

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35634134

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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)	1.30	3.5	-55.29	1	6	-1	94	306.367	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.30	3.78	-13.52	2	6	0	92	307.375	4	↓ MOL2 SDF SMILES Flexibase

35634418

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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)	0.45	2.31	-53.53	1	6	-1	94	278.313	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.45	2.75	-13.76	2	6	0	92	279.321	4	↓ MOL2 SDF SMILES Flexibase

35634419

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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)	0.45	2.27	-53.34	1	6	-1	94	278.313	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.45	2.71	-14	2	6	0	92	279.321	4	↓ MOL2 SDF SMILES Flexibase

35634420

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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	2.3	-52.22	1	6	-1	94	278.313	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.42	2.74	-13.62	2	6	0	92	279.321	4	↓ MOL2 SDF SMILES Flexibase

35634421

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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	2.26	-52.17	1	6	-1	94	278.313	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.42	2.7	-14.38	2	6	0	92	279.321	4	↓ MOL2 SDF SMILES Flexibase

19440804

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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)	0.77	4.18	-106.05	0	7	-2	114	277.261	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.77	4.14	-57.9	1	7	-1	112	278.269	4	↓ MOL2 SDF SMILES Flexibase

19441467

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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)	0.04	2.56	-77.13	3	6	0	102	264.31	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.04	2.52	-60.36	4	6	1	100	265.318	4	↓ MOL2 SDF SMILES Flexibase

19994147

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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)	1.35	3.66	-47.95	2	6	-1	100	297.747	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.35	3.62	-14.35	3	6	0	98	298.755	3	↓ MOL2 SDF SMILES Flexibase

19996525

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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)	1.44	3.89	-54.53	2	6	-1	100	311.774	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	3.85	-16.09	3	6	0	98	312.782	3	↓ MOL2 SDF SMILES Flexibase

19997866

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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)	1.85	4.16	-47.69	2	6	-1	100	311.774	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	4.12	-13.18	3	6	0	98	312.782	3	↓ MOL2 SDF SMILES Flexibase

19998796

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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	5.38	-100.26	0	7	-2	114	305.315	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	5.34	-54.09	1	7	-1	112	306.323	4	↓ MOL2 SDF SMILES Flexibase

20002189

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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)	0.95	1.14	-17.97	4	7	0	118	294.336	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.95	1.18	-54.95	3	7	-1	120	293.328	3	↓ MOL2 SDF SMILES Flexibase

20003283

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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)	0.74	3.19	-51.02	2	6	-1	100	263.302	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	3.16	-15.15	3	6	0	98	264.31	3	↓ MOL2 SDF SMILES Flexibase

20004826

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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	4.61	-95.12	0	7	-2	114	356.157	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	4.57	-50.5	1	7	-1	112	357.165	4	↓ MOL2 SDF SMILES Flexibase

20006404

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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)	0.72	3.03	-15.3	3	6	0	98	264.31	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	3.08	-50.13	2	6	-1	100	263.302	3	↓ MOL2 SDF SMILES Flexibase

12403970

Analogs

2134143

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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)	3.08	6.8	-51.95	1	10	-1	149	401.428	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	7.11	-14.11	2	10	0	146	402.436	8	↓ MOL2 SDF SMILES Flexibase

14254259

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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)	1.77	5.4	-53.9	0	5	-1	74	262.314	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	5.74	-12.68	1	5	0	72	263.322	3	↓ MOL2 SDF SMILES Flexibase

14254261

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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	4.79	-47.41	0	5	-1	74	266.277	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.48	5.09	-11.28	1	5	0	72	267.285	3	↓ MOL2 SDF SMILES Flexibase

14254278

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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)	1.25	5.44	-51.1	0	8	-1	120	293.284	4	↓ MOL2 SDF SMILES Flexibase

14254281

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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)	1.23	6.18	-62.69	0	8	-1	120	293.284	4	↓ MOL2 SDF SMILES Flexibase

14254307

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37053918
37053923
383600
6502358

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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)	2.52	7.34	-11.48	1	5	0	72	291.376	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	7.39	-47.31	0	5	-1	74	290.368	3	↓ MOL2 SDF SMILES Flexibase

14569087

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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)	1.82	6.79	-21.28	3	7	0	96	377.495	8	↓ MOL2 SDF SMILES Flexibase

14796372

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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)	1.76	7.89	-55.9	1	9	-1	136	400.44	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.76	8.19	-18.27	2	9	0	134	401.448	8	↓ MOL2 SDF SMILES Flexibase

69141914

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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)	1.98	5.9	-57.41	1	7	-1	103	347.42	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	6.24	-16.65	2	7	0	101	348.428	7	↓ MOL2 SDF SMILES Flexibase

70302981

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Popular Name: methyl methyl

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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)	0.92	5.56	-57.77	0	7	-1	100	306.323	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.92	5.9	-16.75	1	7	0	98	307.331	6	↓ MOL2 SDF SMILES Flexibase

37115574

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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)	0.01	3.25	-60.6	3	10	-1	158	309.287	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.01	3.2	-17.8	4	10	0	156	310.295	5	↓ MOL2 SDF SMILES Flexibase

37226316

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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)	1.63	6.43	-110.81	0	7	-2	114	305.315	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	6.36	-57.87	1	7	-1	112	306.323	5	↓ MOL2 SDF SMILES Flexibase

37246617

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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	6.18	-59.05	1	7	-1	112	306.323	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	6.14	-115.5	0	7	-2	114	305.315	4	↓ MOL2 SDF SMILES Flexibase

37311087

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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	5.09	-60.18	1	8	-1	121	308.295	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	4.75	-118.07	0	8	-2	123	307.287	5	↓ MOL2 SDF SMILES Flexibase

37311088

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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)	1.15	5.23	-108.19	0	7	-2	114	329.696	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.15	5.27	-51.99	1	7	-1	112	330.704	4	↓ MOL2 SDF SMILES Flexibase

37322519

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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)	0.01	2.81	-42.26	3	10	-1	158	309.287	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.01	2.78	-13.65	4	10	0	156	310.295	5	↓ MOL2 SDF SMILES Flexibase

37326415

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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	5.21	-44.76	0	8	-1	120	313.702	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.45	5.56	-14.63	1	8	0	118	314.71	4	↓ MOL2 SDF SMILES Flexibase

37336232

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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)	1.62	4.43	-13.52	2	6	0	84	292.364	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	4.13	-56.97	1	6	-1	86	291.356	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 18781
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 = 18781 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=18781&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": "18781"        

    });
</script>

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