ZINC 12

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ZINC Item

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27316347

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)	2.06	8.26	-31.15	5	7	1	100	381.671	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	8.29	-14.81	4	7	0	96	380.663	5	↓ MOL2 SDF SMILES Flexibase

27316353

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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)	2.10	9.95	-30.66	5	6	1	91	377.321	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	9.99	-14.79	4	6	0	87	376.313	6	↓ MOL2 SDF SMILES Flexibase

27317043

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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)	1.57	8.7	-31.97	5	6	1	91	331.227	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	8.72	-14.83	4	6	0	87	330.219	4	↓ MOL2 SDF SMILES Flexibase

27317049

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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)	1.16	8.75	-30.63	5	6	1	91	330.334	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.29	8.77	-14.14	4	6	0	87	329.326	5	↓ MOL2 SDF SMILES Flexibase

12539210

Analogs

12539212

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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)	3.68	10.83	-20.11	3	6	0	81	364.409	2	↓ MOL2 SDF SMILES Flexibase

12539212

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12539210

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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)	3.68	10.63	-21.74	3	6	0	81	364.409	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.68	11.14	-39.48	4	6	1	83	365.417	2	↓ MOL2 SDF SMILES Flexibase

12539403

Analogs

12539405
12630157
12630159
54426189
9378164

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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)	1.70	6.01	-43.46	5	8	1	109	352.374	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.70	5.51	-19.69	4	8	0	107	351.366	1	↓ MOL2 SDF SMILES Flexibase

12539405

Analogs

12630157
12630159
54426189
12506441
12539403

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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)	1.70	6.03	-44.87	5	8	1	109	352.374	1	↓ MOL2 SDF SMILES Flexibase

12539407

Analogs

12539408
9156261
9156262

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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)	1.42	5.15	-40.19	6	9	1	129	368.373	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	5.18	-47.78	5	9	0	132	367.365	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	4.68	-50.58	4	9	-1	130	366.357	1	↓ MOL2 SDF SMILES Flexibase

12539408

Analogs

12539407
9156261
9156262

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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)	1.42	4.14	-47.96	6	9	1	129	368.373	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	5.06	-50.84	5	9	0	132	367.365	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	4.55	-53.44	4	9	-1	130	366.357	1	↓ MOL2 SDF SMILES Flexibase

12539439

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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)	3.12	13.74	-16.75	3	8	0	99	409.453	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	14.23	-35.28	4	8	1	101	410.461	3	↓ MOL2 SDF SMILES Flexibase

53944159

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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)	4.81	13.81	-38.26	4	5	1	70	364.517	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.81	13.32	-16.81	3	5	0	68	363.509	1	↓ MOL2 SDF SMILES Flexibase

53944161

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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)	4.81	11.63	-38.88	4	5	1	70	364.517	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.81	11.12	-17.3	3	5	0	68	363.509	1	↓ MOL2 SDF SMILES Flexibase

53944163

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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)	4.81	12.07	-38.07	4	5	1	70	364.517	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.81	11.56	-16.72	3	5	0	68	363.509	1	↓ MOL2 SDF SMILES Flexibase

53944165

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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)	4.81	13.64	-39.02	4	5	1	70	364.517	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.81	13.14	-17.12	3	5	0	68	363.509	1	↓ MOL2 SDF SMILES Flexibase

54426073

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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)	4.05	12.04	-18.55	3	5	0	68	345.431	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.05	12.54	-38.94	4	5	1	70	346.439	2	↓ MOL2 SDF SMILES Flexibase

54426075

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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)	4.05	12.04	-18.56	3	5	0	68	345.431	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.05	12.54	-38.93	4	5	1	70	346.439	2	↓ MOL2 SDF SMILES Flexibase

54426189

Analogs

12506441
12539403

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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)	2.98	9.73	-43.03	4	8	1	98	394.455	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.98	9.22	-19.36	3	8	0	96	393.447	3	↓ MOL2 SDF SMILES Flexibase

54426220

Analogs

12630167
12630169

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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)	2.59	9.08	-41.76	4	8	1	98	380.428	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	8.58	-18.25	3	8	0	96	379.42	3	↓ MOL2 SDF SMILES Flexibase

13282082

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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)	4.72	12.98	-21.75	3	5	0	68	363.424	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.72	13.48	-42.95	4	5	1	70	364.432	1	↓ MOL2 SDF SMILES Flexibase

13282083

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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)	4.72	11.96	-19.02	3	5	0	68	363.424	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.72	12.65	-37.69	4	5	1	70	364.432	1	↓ MOL2 SDF SMILES Flexibase

13282089

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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)	4.41	12.76	-39.96	4	6	1	83	409.267	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.41	12.26	-20.57	3	6	0	81	408.259	2	↓ MOL2 SDF SMILES Flexibase

13282090

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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)	4.41	12.76	-39.97	4	6	1	83	409.267	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.41	12.26	-20.56	3	6	0	81	408.259	2	↓ MOL2 SDF SMILES Flexibase

13282091

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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)	3.38	10.34	-15.37	3	6	0	81	348.797	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.38	10.83	-35.83	4	6	1	83	349.805	1	↓ MOL2 SDF SMILES Flexibase

13282092

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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)	3.38	10.33	-15.39	3	6	0	81	348.797	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.38	10.82	-35.87	4	6	1	83	349.805	1	↓ MOL2 SDF SMILES Flexibase

13282093

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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)	3.54	13.84	-16.77	3	7	0	86	411.494	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	14.32	-35.43	4	7	1	88	412.502	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.66	14.53	-33.05	4	7	1	85	412.502	3	↓ MOL2 SDF SMILES Flexibase

13282094

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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)	3.54	13.93	-16.6	3	7	0	86	411.494	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	14.41	-36.28	4	7	1	88	412.502	3	↓ MOL2 SDF SMILES Flexibase

13282095

Analogs

12523819

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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)	DL
Ref Reference (pH 7)	3.33	8.46	-35.69	4	5	1	70	270.36	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	7.95	-17.13	3	5	0	68	269.352	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	10.25	-16.74	3	5	0	71	269.352	↓ MOL2 SDF SMILES Flexibase

13282159

Analogs

38241169

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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	8.37	-38.92	4	8	1	95	339.379	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	8.43	-94.52	5	8	2	94	340.387	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	7.86	-21.02	3	8	0	94	338.371	2	↓ MOL2 SDF SMILES Flexibase

54681160

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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)	4.07	10.13	-21.55	3	6	0	77	386.242	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.07	10.64	-44.47	4	6	1	79	387.25	1	↓ MOL2 SDF SMILES Flexibase

54681164

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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)	4.07	9.97	-19.93	3	6	0	77	386.242	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.07	10.48	-42.83	4	6	1	79	387.25	1	↓ MOL2 SDF SMILES Flexibase

54681168

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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)	3.60	9.69	-19.98	3	6	0	77	396.248	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	10.2	-42.38	4	6	1	79	397.256	1	↓ MOL2 SDF SMILES Flexibase

54681172

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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)	3.60	9.53	-18.66	3	6	0	77	396.248	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	10.04	-41.07	4	6	1	79	397.256	1	↓ MOL2 SDF SMILES Flexibase

54681228

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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	8.78	-21.62	3	7	0	86	309.377	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	9.28	-40.25	4	7	1	88	310.385	2	↓ MOL2 SDF SMILES Flexibase

54681232

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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)	1.99	8.78	-21.69	3	7	0	86	309.377	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	9.28	-40.25	4	7	1	88	310.385	2	↓ MOL2 SDF SMILES Flexibase

54681285

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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)	1.68	10.04	-21.71	3	8	0	97	334.387	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.68	10.55	-42.43	4	8	1	99	335.395	2	↓ MOL2 SDF SMILES Flexibase

54681288

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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)	1.68	10.05	-21.73	3	8	0	97	334.387	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.68	10.56	-42.4	4	8	1	99	335.395	2	↓ MOL2 SDF SMILES Flexibase

54681331

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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)	1.01	6.14	-23.53	3	9	0	112	343.372	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	6.63	-50.1	4	9	1	114	344.38	1	↓ MOL2 SDF SMILES Flexibase

54681335

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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)	1.01	5.93	-26.61	3	9	0	112	343.372	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	6.43	-45.18	4	9	1	114	344.38	1	↓ MOL2 SDF SMILES Flexibase

57944855

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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	8.27	-40.06	4	8	1	101	326.336	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	7.77	-19.6	3	8	0	100	325.328	1	↓ MOL2 SDF SMILES Flexibase

57944878

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9835538
9835539

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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)	2.57	9.31	-39.57	4	8	1	98	380.428	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	8.81	-18.15	3	8	0	96	379.42	3	↓ MOL2 SDF SMILES Flexibase

57944880

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9835538
9835539

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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)	2.57	9.35	-39.59	4	8	1	98	380.428	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	8.84	-18.55	3	8	0	96	379.42	3	↓ MOL2 SDF SMILES Flexibase

57993082

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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)	0.62	3.66	-23.06	4	8	0	106	325.376	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.62	4.18	-43.49	5	8	1	108	326.384	3	↓ MOL2 SDF SMILES Flexibase

57993085

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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)	0.62	5.51	-22.48	4	8	0	106	325.376	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.62	6	-42.84	5	8	1	108	326.384	3	↓ MOL2 SDF SMILES Flexibase

59815953

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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)	1.20	11.05	-10.69	0	10	0	75	342.4	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	12.07	-20.9	1	10	1	76	343.408	11	↓ MOL2 SDF SMILES Flexibase

59815960

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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)	1.20	9.14	-10.86	0	10	0	75	342.4	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	10.14	-19.98	1	10	1	76	343.408	11	↓ MOL2 SDF SMILES Flexibase

60020537

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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)	-0.15	-3.58	-35.92	0	5	-1	57	174.155	4	↓ MOL2 SDF SMILES Flexibase

60020541

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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)	1.79	7.75	-29.74	2	4	1	42	207.232	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.79	6.2	-40.37	0	4	-1	42	205.216	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.79	6.89	-5.82	1	4	0	40	206.224	2	↓ MOL2 SDF SMILES Flexibase

60020552

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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)	2.06	6.8	-17.42	1	4	0	44	224.214	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	5.94	-38.16	0	4	-1	42	223.206	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.06	7.34	-32.4	2	4	1	42	225.222	2	↓ MOL2 SDF SMILES Flexibase

60020553

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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)	2.06	6.81	-17.45	1	4	0	44	224.214	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	5.96	-40.28	0	4	-1	42	223.206	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.06	7.5	-31.42	2	4	1	42	225.222	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 11529
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 = 11529 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=11529&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": "11529"        

    });
</script>

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