ZINC 12

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)	3.00	6.97	-11.88	1	4	0	41	273.38	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	7.36	-29.71	2	4	1	42	274.388	3	↓ MOL2 SDF SMILES Flexibase

62954820

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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)	3.33	7.44	-11.44	1	4	0	41	287.407	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	7.83	-30.1	2	4	1	42	288.415	4	↓ MOL2 SDF SMILES Flexibase

62954864

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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)	4.24	10.91	-9.07	0	3	0	21	291.826	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.24	11.31	-29.27	1	3	1	22	292.834	3	↓ MOL2 SDF SMILES Flexibase

62955120

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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)	2.85	8.07	-116.23	4	4	2	49	274.412	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	7.28	-9.57	2	4	0	47	272.396	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	7.69	-54.44	3	4	1	48	273.404	3	↓ MOL2 SDF SMILES Flexibase

62955151

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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	9.95	-108.96	3	4	2	38	288.439	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	8.11	-8.87	1	4	0	33	286.423	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.22	9.56	-48.23	2	4	1	37	287.431	4	↓ MOL2 SDF SMILES Flexibase

62955157

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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)	3.18	8.54	-117.16	4	4	2	49	288.439	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.18	7.77	-8.59	2	4	0	47	286.423	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.18	8.16	-53.51	3	4	1	48	287.431	4	↓ MOL2 SDF SMILES Flexibase

48965660

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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)	1.08	4.85	-48.18	3	5	1	57	261.349	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.08	3.4	-9.51	2	5	0	53	260.341	3	↓ MOL2 SDF SMILES Flexibase

48965663

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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)	1.08	4.86	-47.22	3	5	1	57	261.349	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.08	3.41	-9.64	2	5	0	53	260.341	3	↓ MOL2 SDF SMILES Flexibase

48965666

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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)	1.46	5.71	-47.03	3	5	1	57	275.376	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	4.34	-9.3	2	5	0	53	274.368	4	↓ MOL2 SDF SMILES Flexibase

48965669

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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)	1.46	5.72	-46.13	3	5	1	57	275.376	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	4.35	-9.43	2	5	0	53	274.368	4	↓ MOL2 SDF SMILES Flexibase

48965672

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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)	1.96	6.46	-47.65	3	5	1	57	289.403	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	5.1	-9.14	2	5	0	53	288.395	5	↓ MOL2 SDF SMILES Flexibase

48965675

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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)	1.96	6.47	-46.9	3	5	1	57	289.403	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	5.11	-9.28	2	5	0	53	288.395	5	↓ MOL2 SDF SMILES Flexibase

48965689

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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)	1.76	6.24	-44.75	3	5	1	57	289.403	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	5.01	-9.11	2	5	0	53	288.395	4	↓ MOL2 SDF SMILES Flexibase

48965692

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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)	1.76	6.25	-43.81	3	5	1	57	289.403	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	5.02	-9.19	2	5	0	53	288.395	4	↓ MOL2 SDF SMILES Flexibase

48966885

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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)	1.10	4.33	-63.06	1	6	-1	81	260.273	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.10	5.35	-33.43	2	6	0	82	261.281	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.10	4.79	-49.41	2	6	0	82	261.281	2	↓ MOL2 SDF SMILES Flexibase

48966888

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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)	1.10	4.33	-63.4	1	6	-1	81	260.273	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.10	5.35	-33.41	2	6	0	82	261.281	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.10	4.81	-49.89	2	6	0	82	261.281	2	↓ MOL2 SDF SMILES Flexibase

48984830

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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)	1.44	6.17	-18.46	1	6	0	67	286.335	3	↓ MOL2 SDF SMILES Flexibase

48985477

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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)	0.98	3.78	-20.31	2	6	0	70	288.351	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.98	4.14	-36.11	3	6	1	71	289.359	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.98	4.26	-32.76	3	6	1	71	289.359	3	↓ MOL2 SDF SMILES Flexibase

48986100

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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)	0.83	4.5	-65.32	4	6	1	77	288.375	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.83	4.1	-17.23	3	6	0	76	287.367	3	↓ MOL2 SDF SMILES Flexibase

42136853

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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)	0.36	4.36	-59.49	1	6	-1	81	260.273	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.36	5.37	-35.23	2	6	0	82	261.281	2	↓ MOL2 SDF SMILES Flexibase

42136869

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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)	2.91	8.98	-33.52	1	5	0	62	273.336	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.91	7.84	-62.57	0	5	-1	61	272.328	2	↓ MOL2 SDF SMILES Flexibase

42136871

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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)	2.91	9.6	-33.07	1	5	0	62	273.336	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.91	8.2	-59.06	0	5	-1	61	272.328	2	↓ MOL2 SDF SMILES Flexibase

42136873

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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)	2.91	9.6	-33	1	5	0	62	273.336	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.91	8.15	-58.92	0	5	-1	61	272.328	2	↓ MOL2 SDF SMILES Flexibase

42136899

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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)	1.48	6.02	-33.39	2	6	0	82	275.308	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.48	4.99	-62.7	1	6	-1	81	274.3	3	↓ MOL2 SDF SMILES Flexibase

42429384

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42429386
42429388
42429390

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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)	1.39	5.15	-16.96	2	6	0	81	286.335	3	↓ MOL2 SDF SMILES Flexibase

42429386

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42429388
42429390
42429384

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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)	1.39	4.67	-15.11	2	6	0	81	286.335	3	↓ MOL2 SDF SMILES Flexibase

42429388

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42429390
42429384
42429386

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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)	1.39	4.75	-15.05	2	6	0	81	286.335	3	↓ MOL2 SDF SMILES Flexibase

42429390

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42429384
42429386
42429388

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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)	1.39	5.15	-17.04	2	6	0	81	286.335	3	↓ MOL2 SDF SMILES Flexibase

42429412

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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)	1.51	5.38	-15.13	2	6	0	81	286.335	4	↓ MOL2 SDF SMILES Flexibase

42430150

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42430152
42430154
42430156

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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)	0.94	2.72	-20.47	3	6	0	84	288.351	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.94	2.89	-27.15	4	6	1	85	289.359	3	↓ MOL2 SDF SMILES Flexibase

42430152

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42430154
42430156
42430150

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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)	0.94	2.35	-15.48	3	6	0	84	288.351	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.94	2.72	-37.93	4	6	1	85	289.359	3	↓ MOL2 SDF SMILES Flexibase

42430154

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42430156
42430150
42430152

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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)	0.94	2.33	-16.78	3	6	0	84	288.351	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.94	2.72	-36.98	4	6	1	85	289.359	3	↓ MOL2 SDF SMILES Flexibase

42430156

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42430150
42430152
42430154

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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)	0.94	2.72	-19.44	3	6	0	84	288.351	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.94	2.9	-27.5	4	6	1	85	289.359	3	↓ MOL2 SDF SMILES Flexibase

42437844

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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)	1.06	2.98	-17.31	3	6	0	84	288.351	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.06	3.36	-35.97	4	6	1	85	289.359	4	↓ MOL2 SDF SMILES Flexibase

42438283

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42438284
42438285
42438286

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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)	0.79	3.67	-95.38	6	6	2	92	289.383	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.79	3.03	-17.67	4	6	0	90	287.367	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.79	3.46	-64.51	5	6	1	91	288.375	3	↓ MOL2 SDF SMILES Flexibase

42438284

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42438285
42438286
42438283

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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)	0.79	3.42	-121.53	6	6	2	92	289.383	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.79	2.67	-13.55	4	6	0	90	287.367	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.79	3.02	-63.83	5	6	1	91	288.375	3	↓ MOL2 SDF SMILES Flexibase

42438285

Analogs

42438286
42438283
42438284

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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)	0.79	3.49	-122.26	6	6	2	92	289.383	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.79	2.64	-14.27	4	6	0	90	287.367	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.79	3.03	-51.22	5	6	1	91	288.375	3	↓ MOL2 SDF SMILES Flexibase

42438286

Analogs

42438283
42438284
42438285

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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)	0.79	3.62	-93.77	6	6	2	92	289.383	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.79	3.03	-17.12	4	6	0	90	287.367	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.79	3.46	-68.55	5	6	1	91	288.375	3	↓ MOL2 SDF SMILES Flexibase

42438318

Analogs

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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)	0.91	4.06	-123.53	6	6	2	92	289.383	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.91	3.3	-15.01	4	6	0	90	287.367	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	3.72	-54.51	5	6	1	91	288.375	4	↓ MOL2 SDF SMILES Flexibase

42468934

Analogs

35433213
35433146
35433149

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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)	1.31	4.64	-11.45	1	5	0	58	245.282	2	↓ MOL2 SDF SMILES Flexibase

42468936

Analogs

35433213
35433146
35433149

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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)	1.31	4.65	-11.41	1	5	0	58	245.282	2	↓ MOL2 SDF SMILES Flexibase

42469361

Analogs

35433786
35433729

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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	2.24	-12.95	2	5	0	61	247.298	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.86	2.6	-32.02	3	5	1	62	248.306	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.86	2.72	-26.27	3	5	1	62	248.306	2	↓ MOL2 SDF SMILES Flexibase

42469363

Analogs

35433786
35433729

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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	2.25	-13.58	2	5	0	61	247.298	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.86	2.6	-31.46	3	5	1	62	248.306	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.86	2.73	-26.82	3	5	1	62	248.306	2	↓ MOL2 SDF SMILES Flexibase

42469689

Analogs

35449054

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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	2.96	-54.22	4	5	1	68	247.322	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.71	2.57	-10.17	3	5	0	67	246.314	2	↓ MOL2 SDF SMILES Flexibase

42469692

Analogs

35449054

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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	2.99	-53.14	4	5	1	68	247.322	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.71	2.58	-10.15	3	5	0	67	246.314	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 86230
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 = 86230 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=86230&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": "86230"        

    });
</script>

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