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ZINC Item

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62539443

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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)	3.01	7.94	-41.7	2	3	1	43	262.373	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	6.65	-6.19	1	3	0	38	261.365	6	↓ MOL2 SDF SMILES Flexibase

41608481

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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)	2.39	6.97	-36.09	2	2	1	34	204.293	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	5.9	-7	1	2	0	29	203.285	4	↓ MOL2 SDF SMILES Flexibase

41608483

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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)	2.39	6.94	-36.01	2	2	1	34	204.293	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	5.83	-6.17	1	2	0	29	203.285	4	↓ MOL2 SDF SMILES Flexibase

41609273

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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	6.78	-38.65	2	2	1	34	224.711	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	5.68	-5.43	1	2	0	29	223.703	4	↓ MOL2 SDF SMILES Flexibase

41609274

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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	6.82	-38.73	2	2	1	34	224.711	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	5.74	-6.28	1	2	0	29	223.703	4	↓ MOL2 SDF SMILES Flexibase

41610039

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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)	3.23	7.23	-42.51	2	2	1	34	259.156	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.23	6.12	-6.82	1	2	0	29	258.148	4	↓ MOL2 SDF SMILES Flexibase

41610040

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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)	3.23	7.26	-42.12	2	2	1	34	259.156	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.23	6.21	-7.61	1	2	0	29	258.148	4	↓ MOL2 SDF SMILES Flexibase

41612248

Analogs

42776030

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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)	1.78	6	-43.6	2	2	1	34	194.229	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	4.72	-6.73	1	2	0	29	193.221	4	↓ MOL2 SDF SMILES Flexibase

37333991

Analogs

42776137
42776141

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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)	2.73	8.64	-34.19	1	2	1	22	236.31	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	6.55	-6.42	0	2	0	20	235.302	5	↓ MOL2 SDF SMILES Flexibase

37333993

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42776137
42776141

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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)	2.73	8.66	-35.75	1	2	1	22	236.31	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	6.39	-5.99	0	2	0	20	235.302	5	↓ MOL2 SDF SMILES Flexibase

37333995

Analogs

42776144

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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)	3.03	8.4	-41.85	1	3	1	31	313.215	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	6.24	-9.27	0	3	0	30	312.207	6	↓ MOL2 SDF SMILES Flexibase

37333997

Analogs

42776148
42776152

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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)	3.37	9.19	-33.7	1	2	1	22	297.216	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	7.12	-5.95	0	2	0	20	296.208	5	↓ MOL2 SDF SMILES Flexibase

37333999

Analogs

42776148
42776152

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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)	3.37	9.22	-35.16	1	2	1	22	297.216	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	6.94	-5.53	0	2	0	20	296.208	5	↓ MOL2 SDF SMILES Flexibase

37334001

Analogs

42775996
42776156

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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)	3.15	9.91	-34.97	1	2	1	22	232.347	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	7.71	-6.17	0	2	0	20	231.339	6	↓ MOL2 SDF SMILES Flexibase

37334003

Analogs

42776204
42776207

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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)	3.22	9.08	-34.72	1	2	1	22	252.765	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	7.01	-7.95	0	2	0	20	251.757	5	↓ MOL2 SDF SMILES Flexibase

37334005

Analogs

42776204
42776207

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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)	3.22	9.1	-36.32	1	2	1	22	252.765	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	6.83	-7.49	0	2	0	20	251.757	5	↓ MOL2 SDF SMILES Flexibase

37334007

Analogs

42775948
42776210

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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)	2.49	8.59	-44.5	1	2	1	22	240.273	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	6.38	-8.74	0	2	0	20	239.265	5	↓ MOL2 SDF SMILES Flexibase

37334011

Analogs

42776071
42776218
42776335

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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)	3.06	9.86	-34.1	1	2	1	22	232.347	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	7.5	-5.95	0	2	0	20	231.339	5	↓ MOL2 SDF SMILES Flexibase

37334013

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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)	2.56	8.57	-31.11	1	2	1	22	218.32	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	6.32	-5.38	0	2	0	20	217.312	5	↓ MOL2 SDF SMILES Flexibase

37334015

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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)	2.56	8.5	-31.9	1	2	1	22	218.32	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	6.58	-6.47	0	2	0	20	217.312	5	↓ MOL2 SDF SMILES Flexibase

37334021

Analogs

42776230

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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)	2.19	9.14	-46.94	1	5	1	67	249.29	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	6.97	-8.81	0	5	0	66	248.282	6	↓ MOL2 SDF SMILES Flexibase

37334023

Analogs

42776235

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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)	3.74	10.34	-34.96	1	2	1	22	246.374	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.74	8.17	-6	0	2	0	20	245.366	6	↓ MOL2 SDF SMILES Flexibase

37334025

Analogs

42776011
42776239

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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)	2.46	8.45	-30.91	1	2	1	22	240.273	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	6.29	-8.72	0	2	0	20	239.265	5	↓ MOL2 SDF SMILES Flexibase

37334029

Analogs

42775996
42776156

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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	9.15	-34.99	1	2	1	22	218.32	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	6.93	-6.41	0	2	0	20	217.312	5	↓ MOL2 SDF SMILES Flexibase

37334031

Analogs

42776251

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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	4.12	-39.12	3	4	1	62	236.291	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	2.89	-53.87	1	4	-1	64	234.275	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	5.13	-54.62	2	4	0	65	235.283	5	↓ MOL2 SDF SMILES Flexibase

37334033

Analogs

42776256

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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)	1.26	3.53	-42.14	3	4	1	62	236.291	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	2.44	-44.19	1	4	-1	64	234.275	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.26	1.36	-10.67	2	4	0	61	235.283	5	↓ MOL2 SDF SMILES Flexibase

37334035

Analogs

42775897

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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)	3.04	9.09	-37.93	1	2	1	22	283.189	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	7.04	-5.63	0	2	0	20	282.181	5	↓ MOL2 SDF SMILES Flexibase

37334043

Analogs

42776274
42776981

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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)	2.17	9.17	-49.97	1	5	1	67	249.29	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.17	7.11	-13.62	0	5	0	66	248.282	6	↓ MOL2 SDF SMILES Flexibase

37334053

Analogs

42776294
42776298

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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)	3.10	9.2	-31.11	1	2	1	22	232.347	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	7.43	-4.98	0	2	0	20	231.339	6	↓ MOL2 SDF SMILES Flexibase

37334055

Analogs

42776294
42776298

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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)	3.10	9.3	-30.54	1	2	1	22	232.347	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	7.39	-5.44	0	2	0	20	231.339	6	↓ MOL2 SDF SMILES Flexibase

37334057

Analogs

42776301

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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	9.88	-35.12	1	3	1	31	248.346	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	7.55	-9.83	0	3	0	30	247.338	7	↓ MOL2 SDF SMILES Flexibase

37334059

Analogs

42776305
42776309

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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)	3.85	9.59	-35.37	1	2	1	22	287.21	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.85	7.35	-5.67	0	2	0	20	286.202	5	↓ MOL2 SDF SMILES Flexibase

37334061

Analogs

42776305
42776309

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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)	3.85	9.62	-37.03	1	2	1	22	287.21	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.85	7.42	-6.82	0	2	0	20	286.202	5	↓ MOL2 SDF SMILES Flexibase

37334071

Analogs

42776330

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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)	2.67	9.61	-35.19	1	3	1	31	248.346	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	7.38	-9.66	0	3	0	30	247.338	6	↓ MOL2 SDF SMILES Flexibase

37334075

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42776335

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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)	2.63	9.18	-34.05	1	2	1	22	218.32	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.63	6.82	-6.02	0	2	0	20	217.312	5	↓ MOL2 SDF SMILES Flexibase

37334081

Analogs

42776164

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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)	2.66	9.09	-35.16	1	2	1	22	218.32	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	6.92	-6.6	0	2	0	20	217.312	5	↓ MOL2 SDF SMILES Flexibase

37334083

Analogs

42776168

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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)	2.31	7	-36	2	3	1	42	238.282	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	5.69	-45.84	0	3	-1	43	236.266	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	4.69	-7.11	1	3	0	41	237.274	5	↓ MOL2 SDF SMILES Flexibase

37334087

Analogs

42776121

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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)	2.26	7.77	-38.45	1	3	1	31	234.319	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	5.71	-8.99	0	3	0	30	233.311	6	↓ MOL2 SDF SMILES Flexibase

37334097

Analogs

42775921

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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)	3.32	9.57	-37.84	1	2	1	22	330.189	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	7.51	-5.38	0	2	0	20	329.181	5	↓ MOL2 SDF SMILES Flexibase

37334099

Analogs

42775925

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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)	2.89	8.29	-41.86	1	3	1	31	268.764	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	6.13	-9.34	0	3	0	30	267.756	6	↓ MOL2 SDF SMILES Flexibase

37334107

Analogs

42775940

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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)	1.99	8.86	-43.61	1	3	1	45	229.303	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.99	6.65	-8.65	0	3	0	44	228.295	5	↓ MOL2 SDF SMILES Flexibase

37334109

Analogs

42775944

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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	5.59	-38	2	3	1	42	220.292	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	4.2	-42	0	3	-1	43	218.276	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	3.43	-7.71	1	3	0	41	219.284	5	↓ MOL2 SDF SMILES Flexibase

37334111

Analogs

42775948

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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)	2.37	8.54	-40.26	1	2	1	22	222.283	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.37	6.32	-8.38	0	2	0	20	221.275	5	↓ MOL2 SDF SMILES Flexibase

37334113

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42775960

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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)	2.38	7.86	-43.89	1	3	1	31	252.309	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.38	5.65	-10.55	0	3	0	30	251.301	6	↓ MOL2 SDF SMILES Flexibase

37334115

Analogs

42775964
42776239

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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)	2.49	8.63	-41.3	1	2	1	22	240.273	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	6.3	-10.08	0	2	0	20	239.265	5	↓ MOL2 SDF SMILES Flexibase

37334119

Analogs

42775975
42775980

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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	7.88	-32.5	1	3	1	31	248.346	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	5.64	-5.81	0	3	0	30	247.338	6	↓ MOL2 SDF SMILES Flexibase

37334121

Analogs

42775975
42775980

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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	7.91	-34	1	3	1	31	248.346	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	5.71	-6.94	0	3	0	30	247.338	6	↓ MOL2 SDF SMILES Flexibase

37334125

Analogs

42775988

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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)	2.99	9.12	-36.44	1	2	1	22	283.189	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	6.78	-7.99	0	2	0	20	282.181	5	↓ MOL2 SDF SMILES Flexibase

37334127

Analogs

42775992
42776777

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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)	2.89	8.98	-39.05	1	2	1	22	238.738	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	6.77	-7.53	0	2	0	20	237.73	5	↓ MOL2 SDF SMILES Flexibase

37334129

Analogs

42776007

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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)	3.02	9.08	-39.16	1	2	1	22	283.189	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	6.87	-7.54	0	2	0	20	282.181	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 126103
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 = 126103 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=126103&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": "126103"        

    });
</script>

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