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ZINC Item

Suppliers, Protomers, & Similar Substances

752012

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)	3.56	-0.43	-18.61	2	7	0	92	362.389	5	↓ MOL2 SDF SMILES Flexibase

5562015

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2390492
2390494

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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)	6.25	-1.9	-16.98	3	6	0	85	423.605	11	↓ MOL2 SDF SMILES Flexibase

5562019

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2390492
2390494

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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)	6.25	-1.9	-16.63	3	6	0	85	423.605	11	↓ MOL2 SDF SMILES Flexibase

8980313

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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)	3.58	-3.46	-19.15	3	9	0	110	473.581	9	↓ MOL2 SDF SMILES Flexibase

19994438

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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)	2.83	5.38	-20.21	3	8	0	98	422.533	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	5.76	-31.88	4	8	1	100	423.541	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.83	8.1	-90.87	5	8	2	101	424.549	5	↓ MOL2 SDF SMILES Flexibase

20358173

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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)	2.32	5.17	-21.99	3	8	0	98	410.522	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	5.55	-33.98	4	8	1	100	411.53	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	7.88	-95.76	5	8	2	101	412.538	7	↓ MOL2 SDF SMILES Flexibase

20358206

Analogs

16756941

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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)	2.65	5.99	-20.75	3	9	0	108	474.565	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	6.38	-33.19	4	9	1	109	475.573	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.65	8.66	-91.75	5	9	2	110	476.581	8	↓ MOL2 SDF SMILES Flexibase

20358302

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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)	2.76	6.76	-19.77	3	8	0	98	462.529	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	7.15	-33.82	4	8	1	100	463.537	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.76	9.42	-92.49	5	8	2	101	464.545	7	↓ MOL2 SDF SMILES Flexibase

21540156

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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)	3.34	7.18	-23.74	3	8	0	98	444.539	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	7.56	-36.01	4	8	1	100	445.547	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	9.88	-95.61	5	8	2	101	446.555	6	↓ MOL2 SDF SMILES Flexibase

21540318

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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)	2.55	5.41	-17.47	3	8	0	98	434.475	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	5.8	-30.42	4	8	1	100	435.483	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.55	8.06	-87.73	5	8	2	101	436.491	5	↓ MOL2 SDF SMILES Flexibase

539755

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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)	2.30	-3.75	-18.72	4	6	0	99	321.315	2	↓ MOL2 SDF SMILES Flexibase

540584

Analogs

540585

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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)	3.81	-0.46	-16.86	2	6	0	83	326.4	6	↓ MOL2 SDF SMILES Flexibase

540585

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540584

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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)	3.81	-0.46	-16.69	2	6	0	83	326.4	6	↓ MOL2 SDF SMILES Flexibase

541510

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80583-3-O	Vero (Kidney Cells) (cluster #3 Of 3), Other	Other	9100	0.28	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80583	Z80583	Vero (Kidney Cells)	9100	0.28	ADME/T ≤ 10μM

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)	3.53	0.44	-18.48	2	5	0	80	331.354	3	↓ MOL2 SDF SMILES Flexibase

541673

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541674
2393019

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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	-0.22	-16.92	2	6	0	83	340.427	6	↓ MOL2 SDF SMILES Flexibase

541674

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2393019
541673

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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	-0.17	-16.78	2	6	0	83	340.427	6	↓ MOL2 SDF SMILES Flexibase

542162

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542163
542164
542165

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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)	4.17	0.12	-16.07	2	6	0	83	340.427	6	↓ MOL2 SDF SMILES Flexibase

542163

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542164
542165
542162

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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)	4.17	0.12	-16.17	2	6	0	83	340.427	6	↓ MOL2 SDF SMILES Flexibase

542164

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542165
542162
542163

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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)	4.17	0.12	-16.2	2	6	0	83	340.427	6	↓ MOL2 SDF SMILES Flexibase

542165

Analogs

542162
542163

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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)	4.17	0.12	-16.08	2	6	0	83	340.427	6	↓ MOL2 SDF SMILES Flexibase

542279

Analogs

542280

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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)	3.57	9.05	-17.44	2	6	0	83	324.384	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	9.44	-25.5	3	6	1	84	325.392	6	↓ MOL2 SDF SMILES Flexibase

542280

Analogs

542279

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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)	3.57	9.05	-17.23	2	6	0	83	324.384	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	9.44	-25.5	3	6	1	84	325.392	6	↓ MOL2 SDF SMILES Flexibase

948533

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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)	4.37	0.32	-15.46	2	6	0	83	360.417	4	↓ MOL2 SDF SMILES Flexibase

948534

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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)	4.28	-0.31	-14.04	2	5	0	80	378.233	1	↓ MOL2 SDF SMILES Flexibase

948535

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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	10.55	-14.77	2	6	0	83	380.835	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.60	10.93	-25.01	3	6	1	84	381.843	4	↓ MOL2 SDF SMILES Flexibase

948536

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8836588

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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)	4.42	1.64	-15.4	2	6	0	83	400.36	5	↓ MOL2 SDF SMILES Flexibase

948537

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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	2.03	-13.78	2	5	0	80	353.307	2	↓ MOL2 SDF SMILES Flexibase

950031

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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)	4.76	-2.74	-16.58	3	6	0	85	421.504	4	↓ MOL2 SDF SMILES Flexibase

1785030

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4469706
1276760

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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)	3.59	-7.6	-22.36	4	9	0	143	473.514	4	↓ MOL2 SDF SMILES Flexibase

1785525

Analogs

4464299

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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)	4.54	-1.33	-22.14	3	10	0	144	465.473	5	↓ MOL2 SDF SMILES Flexibase

1790587

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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)	5.62	10.52	-15.84	3	7	0	103	418.497	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.62	10.91	-25.78	4	7	1	105	419.505	9	↓ MOL2 SDF SMILES Flexibase

1790853

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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)	4.33	5.69	-19.21	4	8	0	118	428.496	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.33	6.43	-45.79	3	8	-1	121	427.488	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.33	6.08	-28.27	5	8	1	120	429.504	4	↓ MOL2 SDF SMILES Flexibase

1790855

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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)	4.33	7.4	-19.31	4	8	0	118	428.496	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.33	8.17	-53.66	3	8	-1	121	427.488	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.33	7.79	-28.56	5	8	1	120	429.504	4	↓ MOL2 SDF SMILES Flexibase

2347336

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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)	6.39	-3.14	-17.92	3	7	0	90	502.622	4	↓ MOL2 SDF SMILES Flexibase

2347377

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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)	4.92	-2.27	-16.12	3	6	0	85	421.504	4	↓ MOL2 SDF SMILES Flexibase

2347379

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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)	4.92	-2.26	-16.65	3	6	0	85	421.504	4	↓ MOL2 SDF SMILES Flexibase

2347433

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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)	4.71	-0.39	-16.4	2	6	0	83	376.46	7	↓ MOL2 SDF SMILES Flexibase

2347472

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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	-0.76	-56.23	2	8	-1	123	403.418	7	↓ MOL2 SDF SMILES Flexibase

2347581

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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)	4.70	-2.74	-16.31	3	6	0	85	413.868	3	↓ MOL2 SDF SMILES Flexibase

2347667

Analogs

2390473
2390476

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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)	4.71	-3.01	-19.24	3	6	0	85	417.488	4	↓ MOL2 SDF SMILES Flexibase

2347707

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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)	3.93	-0.26	-17.59	2	6	0	83	358.401	6	↓ MOL2 SDF SMILES Flexibase

2347811

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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)	4.80	-0.58	-16.67	2	6	0	83	378.476	6	↓ MOL2 SDF SMILES Flexibase

2347835

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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)	4.31	9.15	-19.21	3	9	0	114	483.528	7	↓ MOL2 SDF SMILES Flexibase

4889157

Analogs

546693

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Popular Name: methyl methyl

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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	-2.34	-20.32	2	7	0	92	326.356	4	↓ MOL2 SDF SMILES Flexibase

4889335

Analogs

4889336
4889337
4889338

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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)	3.99	-0.06	-17.77	2	7	0	92	404.47	7	↓ MOL2 SDF SMILES Flexibase

4889336

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4889337
4889338
4889335

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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)	3.99	-0.06	-19.18	2	7	0	92	404.47	7	↓ MOL2 SDF SMILES Flexibase

4889337

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4889338
4889335
4889336

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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)	3.99	-0.11	-17.75	2	7	0	92	404.47	7	↓ MOL2 SDF SMILES Flexibase

4889338

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4889335
4889336

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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)	3.99	-0.11	-17.65	2	7	0	92	404.47	7	↓ MOL2 SDF SMILES Flexibase

4889343

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Popular Name: allyl allyl

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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)	3.31	-2.06	-17.31	3	7	0	103	360.373	5	↓ MOL2 SDF SMILES Flexibase

38571294

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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	7.03	-21.08	2	7	0	104	357.373	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1322
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 = 1322 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1322&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": "1322"        

    });
</script>

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