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)	-0.03	2.88	-16.52	1	6	0	62	269.345	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.03	4.2	-54.7	2	6	1	66	270.353	3	↓ MOL2 SDF SMILES Flexibase

44240693

Analogs

58040698

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Popular Name: isopropyl isopropyl

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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)	-0.03	2.92	-16.25	1	6	0	62	269.345	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.03	4.17	-57.55	2	6	1	66	270.353	3	↓ MOL2 SDF SMILES Flexibase

54435324

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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)	-0.17	5.07	-55.5	2	6	1	66	298.407	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.17	3.07	-15.5	1	6	0	62	297.399	6	↓ MOL2 SDF SMILES Flexibase

54435326

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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)	-0.17	5.19	-57.78	2	6	1	66	298.407	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.17	3.91	-16.33	1	6	0	62	297.399	6	↓ MOL2 SDF SMILES Flexibase

54850916

Analogs

37806344
37806345

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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)	0.10	6.25	-19.47	0	6	0	61	295.383	3	↓ MOL2 SDF SMILES Flexibase

54850918

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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)	0.10	6.34	-20.1	0	6	0	61	295.383	3	↓ MOL2 SDF SMILES Flexibase

60481265

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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)	-0.24	3.43	-85.69	3	5	2	45	256.394	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.24	2.2	-44.17	2	5	1	40	255.386	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.24	0.95	-38.07	2	5	1	43	255.386	4	↓ MOL2 SDF SMILES Flexibase

60481267

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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)	-0.24	3.35	-82.14	3	5	2	45	256.394	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.24	2.1	-41.56	2	5	1	40	255.386	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.24	0.87	-37.38	2	5	1	43	255.386	4	↓ MOL2 SDF SMILES Flexibase

68890068

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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	2.98	-79.35	3	5	1	64	296.313	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.34	2.52	-101.3	4	5	2	62	297.321	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.34	1.32	-39.66	3	5	1	57	296.313	4	↓ MOL2 SDF SMILES Flexibase

68890069

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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	2.63	-83.53	3	5	1	64	296.313	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.34	0.89	-40.34	3	5	1	57	296.313	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.34	1.35	-32.77	2	5	0	60	295.305	4	↓ MOL2 SDF SMILES Flexibase

69054626

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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)	-1.28	1.1	-101.2	4	6	2	71	273.377	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.28	-2.36	-12.33	2	6	0	65	271.361	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.28	-0.2	-38.61	3	6	1	66	272.369	5	↓ MOL2 SDF SMILES Flexibase

69054627

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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)	-1.28	1.37	-101.38	4	6	2	71	273.377	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.28	-2.07	-12.84	2	6	0	65	271.361	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.28	0.06	-38.76	3	6	1	66	272.369	5	↓ MOL2 SDF SMILES Flexibase

62810253

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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)	-0.37	3.03	-54.58	2	5	1	57	280.27	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.37	1.7	-14.37	1	5	0	53	279.262	2	↓ MOL2 SDF SMILES Flexibase

62810254

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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)	-0.37	4.14	-58.21	2	5	1	57	280.27	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.37	2.88	-15.5	1	5	0	53	279.262	2	↓ MOL2 SDF SMILES Flexibase

63016251

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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	2.61	-112.83	3	6	2	75	305.444	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.95	-0.77	-21.02	1	6	0	70	303.428	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.95	1.31	-49.2	2	6	1	71	304.436	5	↓ MOL2 SDF SMILES Flexibase

63016252

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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	2.48	-112.19	3	6	2	75	305.444	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.95	-0.73	-22.03	1	6	0	70	303.428	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.95	1.19	-50.14	2	6	1	71	304.436	5	↓ MOL2 SDF SMILES Flexibase

55077666

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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)	0.64	2.51	-40.3	2	5	1	49	270.397	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.64	1.33	-10.9	1	5	0	45	269.389	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.64	4.37	-94.46	3	5	2	51	271.405	4	↓ MOL2 SDF SMILES Flexibase

55077669

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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)	0.64	2.53	-40.31	2	5	1	49	270.397	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.64	4.38	-95.14	3	5	2	51	271.405	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.64	1.35	-10.99	1	5	0	45	269.389	4	↓ MOL2 SDF SMILES Flexibase

55077671

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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)	0.64	2.56	-37.14	2	5	1	49	270.397	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.64	4.43	-92.26	3	5	2	51	271.405	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.64	1.17	-5.75	1	5	0	45	269.389	4	↓ MOL2 SDF SMILES Flexibase

55077674

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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)	0.64	2.58	-37.08	2	5	1	49	270.397	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.64	4.4	-91.2	3	5	2	51	271.405	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.64	1.19	-5.69	1	5	0	45	269.389	4	↓ MOL2 SDF SMILES Flexibase

55078043

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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)	0.02	0.18	-41.52	3	5	1	60	256.37	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.02	-1.02	-11.66	2	5	0	56	255.362	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.02	2.03	-97.27	4	5	2	62	257.378	3	↓ MOL2 SDF SMILES Flexibase

55078046

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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)	0.02	0.23	-41.57	3	5	1	60	256.37	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.02	-0.96	-11.54	2	5	0	56	255.362	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.02	2.05	-96.71	4	5	2	62	257.378	3	↓ MOL2 SDF SMILES Flexibase

55078048

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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)	0.02	0.19	-38.65	3	5	1	60	256.37	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.02	-1.2	-6.7	2	5	0	56	255.362	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.02	2.06	-92.96	4	5	2	62	257.378	3	↓ MOL2 SDF SMILES Flexibase

55078051

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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)	0.02	0.21	-38.58	3	5	1	60	256.37	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.02	-1.18	-6.71	2	5	0	56	255.362	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.02	2.06	-93.47	4	5	2	62	257.378	3	↓ MOL2 SDF SMILES Flexibase

65494509

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Popular Name: tert-butyl tert-butyl

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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	5.67	-17.9	0	8	0	79	341.408	4	↓ MOL2 SDF SMILES Flexibase

69948603

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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)	-0.47	0.08	-11.34	1	7	0	81	333.454	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.47	1.67	-49.67	2	7	1	82	334.462	4	↓ MOL2 SDF SMILES Flexibase

69948605

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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)	-0.47	1.05	-21.36	1	7	0	81	333.454	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.47	2.82	-58.65	2	7	1	82	334.462	4	↓ MOL2 SDF SMILES Flexibase

69951961

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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)	0.39	2.9	-16.52	1	6	0	64	325.453	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.39	5.1	-48.28	2	6	1	65	326.461	4	↓ MOL2 SDF SMILES Flexibase

69951962

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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)	0.39	2.86	-17.13	1	6	0	64	325.453	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.39	5.07	-52.12	2	6	1	65	326.461	4	↓ MOL2 SDF SMILES Flexibase

69951963

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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)	0.39	2.81	-17.6	1	6	0	64	325.453	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.39	5.09	-49.69	2	6	1	65	326.461	4	↓ MOL2 SDF SMILES Flexibase

69951964

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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)	0.39	2.77	-18.04	1	6	0	64	325.453	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.39	5.05	-53.68	2	6	1	65	326.461	4	↓ MOL2 SDF SMILES Flexibase

70100119

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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)	-0.54	2.82	-101.31	4	6	2	71	301.431	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.54	-0.65	-12.12	2	6	0	65	299.415	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.54	1.51	-38.48	3	6	1	66	300.423	6	↓ MOL2 SDF SMILES Flexibase

70100120

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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)	-0.54	3.08	-101.4	4	6	2	71	301.431	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.54	-0.35	-12.59	2	6	0	65	299.415	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.54	1.78	-38.56	3	6	1	66	300.423	6	↓ MOL2 SDF SMILES Flexibase

48946158

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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	1.94	-40.41	2	5	1	49	270.397	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.62	0.76	-11.1	1	5	0	45	269.389	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.62	4	-93.73	3	5	2	51	271.405	3	↓ MOL2 SDF SMILES Flexibase

48946159

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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	1.99	-37.23	2	5	1	49	270.397	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.62	0.6	-5.93	1	5	0	45	269.389	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.62	4.06	-91.37	3	5	2	51	271.405	3	↓ MOL2 SDF SMILES Flexibase

48946160

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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)	0.62	1.98	-37.96	2	5	1	49	270.397	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.62	0.73	-7.75	1	5	0	45	269.389	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.62	4.04	-91.41	3	5	2	51	271.405	3	↓ MOL2 SDF SMILES Flexibase

48946161

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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	2.03	-39.67	2	5	1	49	270.397	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.62	0.68	-7.58	1	5	0	45	269.389	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.62	4.09	-94.95	3	5	2	51	271.405	3	↓ MOL2 SDF SMILES Flexibase

49281093

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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)	0.43	2.68	-33.01	3	6	1	66	297.423	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.43	3.98	-101.45	4	6	2	70	298.431	6	↓ MOL2 SDF SMILES Flexibase

49281095

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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)	0.43	2.93	-41.63	3	6	1	66	297.423	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.43	4.22	-104.26	4	6	2	70	298.431	6	↓ MOL2 SDF SMILES Flexibase

49311730

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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)	0.29	3.66	-41.88	2	5	1	46	310.34	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.29	4.86	-101.1	3	5	2	51	311.348	6	↓ MOL2 SDF SMILES Flexibase

49311731

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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)	0.29	3.83	-34.92	2	5	1	46	310.34	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.29	5.18	-97.84	3	5	2	51	311.348	6	↓ MOL2 SDF SMILES Flexibase

41637166

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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)	0.31	2.41	-44.09	3	6	1	69	255.342	2	↓ MOL2 SDF SMILES Flexibase

41637169

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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)	0.31	2.49	-48.54	3	6	1	69	255.342	2	↓ MOL2 SDF SMILES Flexibase

41653886

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20434430
20433891
20433814

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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)	-0.61	-0.92	-49.14	4	7	1	89	271.341	2	↓ MOL2 SDF SMILES Flexibase

41653891

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20434430
20433891
20433814

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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)	-0.61	-0.92	-46.04	4	7	1	89	271.341	2	↓ MOL2 SDF SMILES Flexibase

41653897

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20434430
20433891
20433814

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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)	-0.61	-0.85	-45.45	4	7	1	89	271.341	2	↓ MOL2 SDF SMILES Flexibase

41653902

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20434430
20433891
20433814

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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)	-0.61	-0.88	-47.77	4	7	1	89	271.341	2	↓ MOL2 SDF SMILES Flexibase

41663652

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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	1.46	-47.93	3	7	1	78	285.368	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.01	0.27	-15.57	2	7	0	74	284.36	3	↓ MOL2 SDF SMILES Flexibase

41663658

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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	1.45	-44.7	3	7	1	78	285.368	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.01	0.06	-11.24	2	7	0	74	284.36	3	↓ MOL2 SDF SMILES Flexibase

41663664

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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	1.47	-45.88	3	7	1	78	285.368	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.01	0.23	-12.77	2	7	0	74	284.36	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4808
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 = 4808 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4808&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": "4808"        

    });
</script>

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