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ZINC Item

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5561594

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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)	3.61	1.56	-41.48	2	4	1	42	321.876	8	↓ MOL2 SDF SMILES Flexibase

6051559

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3349849

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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)	0.13	-6.29	-21.65	1	7	0	98	321.358	4	↓ MOL2 SDF SMILES Flexibase

7150835

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7150837

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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)	3.40	9.39	-13.39	0	4	0	46	337.448	4	↓ MOL2 SDF SMILES Flexibase

7150842

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7150845

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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)	5.18	-0.76	-12.17	1	4	0	54	411.53	6	↓ MOL2 SDF SMILES Flexibase

7150845

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7150842

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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)	5.18	-0.61	-17.99	1	4	0	54	411.53	6	↓ MOL2 SDF SMILES Flexibase

7150847

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7150848

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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)	3.97	-0.76	-12.62	1	4	0	54	337.448	5	↓ MOL2 SDF SMILES Flexibase

7150848

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7150847

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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)	3.97	-0.75	-12.59	1	4	0	54	337.448	5	↓ MOL2 SDF SMILES Flexibase

7150851

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7150853

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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)	4.50	-0.39	-11.6	0	3	0	35	322.433	4	↓ MOL2 SDF SMILES Flexibase

7150853

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7150851

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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)	4.50	-0.27	-11.38	0	3	0	35	322.433	4	↓ MOL2 SDF SMILES Flexibase

26706536

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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)	0.96	7.38	-36.29	2	6	1	70	255.305	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.96	7.28	-17.16	1	6	0	69	254.297	3	↓ MOL2 SDF SMILES Flexibase

30831835

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.30	2.81	-23.12	1	6	0	89	351.453	4	↓ MOL2 SDF SMILES Flexibase

30831837

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.30	2.8	-22.3	1	6	0	89	351.453	4	↓ MOL2 SDF SMILES Flexibase

30831858

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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)	0.67	2.36	-22.47	1	6	0	89	337.426	4	↓ MOL2 SDF SMILES Flexibase

30831860

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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)	0.67	2.35	-21.7	1	6	0	89	337.426	4	↓ MOL2 SDF SMILES Flexibase

62028817

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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	6.83	-11.69	0	4	0	38	265.744	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	6.96	-25.17	1	4	1	40	266.752	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	6.97	-25.28	1	4	1	40	266.752	5	↓ MOL2 SDF SMILES Flexibase

44995702

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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)	2.28	6.12	-31.9	2	5	1	65	255.301	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	6.02	-12.89	1	5	0	64	254.293	3	↓ MOL2 SDF SMILES Flexibase

44995714

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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)	1.65	5.63	-33.08	2	5	1	65	241.274	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	5.53	-12.11	1	5	0	64	240.266	3	↓ MOL2 SDF SMILES Flexibase

35133805

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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)	1.29	3.35	-30.96	3	5	1	68	231.279	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.29	3.26	-11.24	2	5	0	67	230.271	4	↓ MOL2 SDF SMILES Flexibase

35133806

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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)	1.92	3.84	-29.64	3	5	1	68	245.306	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	3.74	-11.99	2	5	0	67	244.298	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	3.86	-30.27	3	5	1	68	245.306	4	↓ MOL2 SDF SMILES Flexibase

35133836

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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)	1.79	4.12	-31.19	3	5	1	68	245.306	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.79	4.02	-11.13	2	5	0	67	244.298	5	↓ MOL2 SDF SMILES Flexibase

35133837

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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)	2.42	4.61	-29.87	3	5	1	68	259.333	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	4.51	-11.81	2	5	0	67	258.325	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	4.63	-30.33	3	5	1	68	259.333	5	↓ MOL2 SDF SMILES Flexibase

50906966

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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)	5.16	10.03	-8.81	0	3	0	29	289.81	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.16	10.16	-23.18	1	3	1	30	290.818	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.16	10.16	-23.32	1	3	1	30	290.818	3	↓ MOL2 SDF SMILES Flexibase

35636252

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22047794

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.63	-5.83	-19.79	6	9	0	151	322.321	7	↓ MOL2 SDF SMILES Flexibase

35636254

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22047794

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.63	-5	-19.97	6	9	0	151	322.321	7	↓ MOL2 SDF SMILES Flexibase

35636256

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22047794

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.63	-7.12	-20.48	6	9	0	151	322.321	7	↓ MOL2 SDF SMILES Flexibase

35636258

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22047813
22047822

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.77	-6.06	-22.61	6	9	0	151	322.321	7	↓ MOL2 SDF SMILES Flexibase

35636259

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22047813
22047822

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.77	-5.83	-21.15	6	9	0	151	322.321	7	↓ MOL2 SDF SMILES Flexibase

52855935

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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	7.3	-9.88	0	4	0	44	244.685	1	↓ MOL2 SDF SMILES Flexibase

52855962

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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)	3.39	8.79	-9.32	0	4	0	44	270.723	2	↓ MOL2 SDF SMILES Flexibase

52884951

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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)	4.08	8.56	-9.15	0	4	0	44	272.739	2	↓ MOL2 SDF SMILES Flexibase

52899384

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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)	1.68	6.68	-80.66	5	4	2	67	280.375	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.68	6.59	-54.91	4	4	1	65	279.367	5	↓ MOL2 SDF SMILES Flexibase

52926013

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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	6.22	-25.87	4	4	1	65	265.34	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	6.12	-10.87	3	4	0	64	264.332	3	↓ MOL2 SDF SMILES Flexibase

52926016

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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)	1.75	5.73	-26.9	4	4	1	65	251.313	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	5.64	-9.98	3	4	0	64	250.305	3	↓ MOL2 SDF SMILES Flexibase

52942809

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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)	2.63	8.58	-37.45	2	6	1	85	281.295	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	8.48	-13.83	1	6	0	84	280.287	4	↓ MOL2 SDF SMILES Flexibase

52942862

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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)	1.77	2.05	-13.31	2	5	0	67	267.716	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	2.15	-28.59	3	5	1	69	268.724	6	↓ MOL2 SDF SMILES Flexibase

17994073

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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)	3.76	5.6	-30.75	4	9	0	136	477.546	8	↓ MOL2 SDF SMILES Flexibase

18958620

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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)	4.63	12.27	-24.68	1	6	0	75	470.598	8	↓ MOL2 SDF SMILES Flexibase

18958627

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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)	6.47	13.69	-14.38	1	4	0	55	485.609	7	↓ MOL2 SDF SMILES Flexibase

18958629

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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)	6.47	13.69	-14.38	1	4	0	55	485.609	7	↓ MOL2 SDF SMILES Flexibase

18958633

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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)	6.31	13.62	-14.15	1	4	0	55	467.619	7	↓ MOL2 SDF SMILES Flexibase

18958635

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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)	6.31	13.62	-14.14	1	4	0	55	467.619	7	↓ MOL2 SDF SMILES Flexibase

18958641

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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)	5.19	11.49	-17.44	2	5	0	71	438.556	7	↓ MOL2 SDF SMILES Flexibase

11806200

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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)	5.87	0.77	-14.04	1	4	0	55	453.539	7	↓ MOL2 SDF SMILES Flexibase

11806204

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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)	4.55	-1.69	-18.12	1	6	0	73	457.555	7	↓ MOL2 SDF SMILES Flexibase

11806208

Analogs

9908889
9908891
9908892

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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)	3.36	-3.57	-22	0	6	0	80	441.578	5	↓ MOL2 SDF SMILES Flexibase

11806212

Analogs

9908889
9908891
9908892

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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)	3.36	-3.49	-20.95	0	6	0	80	441.578	5	↓ MOL2 SDF SMILES Flexibase

11806215

Analogs

9908889
9908891
9908892

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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)	3.36	-3.57	-21.9	0	6	0	80	441.578	5	↓ MOL2 SDF SMILES Flexibase

11806219

Analogs

9908889
9908891
9908892

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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)	3.36	-3.55	-21.95	0	6	0	80	441.578	5	↓ MOL2 SDF SMILES Flexibase

36099490

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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)	4.62	5.94	-23.01	2	8	0	99	489.601	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.62	6.1	-35.22	3	8	1	100	490.609	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.62	8.44	-89.08	4	8	2	101	491.617	5	↓ MOL2 SDF SMILES Flexibase

36107538

Analogs

8606771

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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)	4.60	5.95	-22.19	2	8	0	99	489.601	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.60	8.44	-89.27	4	8	2	101	491.617	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.60	6.1	-34.97	3	8	1	100	490.609	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1458
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 = 1458 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1458&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": "1458"        

    });
</script>

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