ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

296

Analogs

1692919
1692920
1692921

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Popular Name: INN INN

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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)	2.07	-0.04	-8.08	1	3	0	46	217.268	2	↓ MOL2 SDF SMILES Flexibase

552

Analogs

12341575
12407818
13815136
16991360

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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)	0.60	1.86	-6.79	1	3	0	46	163.176	0	↓ MOL2 SDF SMILES Flexibase

726

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)	DL
Ref Reference (pH 7)	0.56	3.15	-8.38	1	3	0	46	187.198	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	0.48	-42.83	0	3	-1	52	186.19	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	1.24	-40.03	0	3	-1	52	186.19	↓ MOL2 SDF SMILES Flexibase

751981

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.45	7.77	-14.52	1	7	100	433.917	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.45	7.76	-13.49	1	7	100	433.917	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.45	7.73	-12.5	1	7	100	433.917	3	↓ MOL2 SDF SMILES Flexibase

5561661

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 Acc H-bond acceptors	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.73	10.4	-20.01	5	60	400.887	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.73	10.4	-20.01	5	60	400.887	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.73	10.57	-19.7	5	60	400.887	4	↓ MOL2 SDF SMILES Flexibase

5561824

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)	-1.00	2.03	-16.69	3	8	0	108	338.751	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-1.00	1.85	-20.41	3	8	0	108	338.751	5	↓ MOL2 SDF SMILES Flexibase

5561983

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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)	2.93	9.79	-14.76	0	4	0	50	335.19	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.93	9.79	-14.74	0	4	0	50	335.19	3	↓ MOL2 SDF SMILES Flexibase

5562493

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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)	1.78	5.64	-15.72	1	6	0	70	312.325	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.78	5.66	-14.54	1	6	0	70	312.325	4	↓ MOL2 SDF SMILES Flexibase

5563284

Analogs

5685986
5686240
15659515
15659517
34651174

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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)	0.27	1.9	-57.65	0	5	-1	77	276.312	4	↓ MOL2 SDF SMILES Flexibase

6541156

Analogs

6542188
24102823
24102825

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.79	1.07	-52.05	0	5	-1	77	264.301	5	↓ MOL2 SDF SMILES Flexibase

6728216

Analogs

5752704

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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)	5.35	1.95	-8.31	0	4	0	46	379.843	3	↓ MOL2 SDF SMILES Flexibase

6728504

Analogs

36798849

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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)	2.74	8.81	-15.42	1	6	0	79	379.441	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	7.27	-51.54	0	6	-1	86	378.433	4	↓ MOL2 SDF SMILES Flexibase

6728505

Analogs

36798849

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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)	2.74	-0.87	-16.04	1	6	0	79	379.441	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	7.25	-49.33	0	6	-1	86	378.433	4	↓ MOL2 SDF SMILES Flexibase

6728576

Analogs

6249113
6339484
6386791

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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)	1.45	7.74	-20.24	1	5	0	66	308.337	3	↓ MOL2 SDF SMILES Flexibase

44018291

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)	4.47	14.81	-10.45	2	5	0	79	510.593	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.66	12.29	-49.02	1	5	-1	86	509.585	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.47	13.04	-32.51	3	5	1	81	511.601	5	↓ MOL2 SDF SMILES Flexibase

6729273

Analogs

4969666

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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)	1.82	5.78	-22.49	1	8	0	94	363.377	4	↓ MOL2 SDF SMILES Flexibase

6729284

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.91	4.21	-18.05	1	9	104	393.403	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.91	3.87	-16.56	1	9	104	393.403	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.91	4.87	-25.97	1	9	104	393.403	5	↓ MOL2 SDF SMILES Flexibase

6729296

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)	1.99	5.01	-13.76	1	8	0	94	381.367	4	↓ MOL2 SDF SMILES Flexibase

6729315

Analogs

4969670
4969690
4484053

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.70	6.12	-15.17	1	8	94	391.431	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.70	5.78	-13.53	1	8	94	391.431	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.70	6.78	-22.51	1	8	94	391.431	4	↓ MOL2 SDF SMILES Flexibase

6729326

Analogs

2785928
4969682

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.79	7.03	-22.19	1	8	94	391.431	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.79	6.4	-14.97	1	8	94	391.431	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.79	5.93	-14.61	1	8	94	391.431	5	↓ MOL2 SDF SMILES Flexibase

6729338

Analogs

2783396

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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	6.11	-20.54	1	8	0	94	397.822	4	↓ MOL2 SDF SMILES Flexibase

6729349

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.60	3.28	-11.31	1	9	104	397.366	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.60	3.77	-13.83	1	9	104	397.366	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.60	3.32	-12.92	1	9	104	397.366	5	↓ MOL2 SDF SMILES Flexibase

6729361

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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)	1.84	4.47	-13.97	1	8	0	94	403.32	4	↓ MOL2 SDF SMILES Flexibase

6729374

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.50	5.28	-11.89	1	8	94	395.394	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.50	5.79	-14.33	1	8	94	395.394	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.50	5.32	-13.56	1	8	94	395.394	5	↓ MOL2 SDF SMILES Flexibase

6729384

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)	3.10	5.75	-11.74	1	8	0	94	409.421	5	↓ MOL2 SDF SMILES Flexibase

6729395

Analogs

9748381
9748387
9748404
9748411

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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)	2.90	5.63	-17.45	1	8	0	94	411.849	4	↓ MOL2 SDF SMILES Flexibase

6729404

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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)	2.31	4.4	-16.71	1	9	0	104	407.43	5	↓ MOL2 SDF SMILES Flexibase

6729416

Analogs

4484059

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.08	7.65	-22.91	1	8	94	405.458	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.08	7.04	-15.36	1	8	94	405.458	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.08	6.58	-15.41	1	8	94	405.458	4	↓ MOL2 SDF SMILES Flexibase

6729428

Analogs

4969670
4484053

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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)	3.08	6.8	-15.23	1	8	0	94	405.458	4	↓ MOL2 SDF SMILES Flexibase

6729440

Analogs

4852075

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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)	3.17	6.41	-12.68	1	8	0	94	405.458	5	↓ MOL2 SDF SMILES Flexibase

6729451

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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)	2.08	5.62	-14.08	1	8	0	94	391.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	4.5	-51.64	2	8	1	96	392.439	5	↓ MOL2 SDF SMILES Flexibase

6729463

Analogs

4484059

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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)	2.52	7.82	-15.13	1	8	0	94	419.485	4	↓ MOL2 SDF SMILES Flexibase

44242679

Analogs

5870830

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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)	0.92	7.24	-17.82	0	5	0	64	261.277	5	↓ MOL2 SDF SMILES Flexibase

44242681

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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)	0.36	6.67	-14.48	0	4	0	54	231.251	4	↓ MOL2 SDF SMILES Flexibase

44242683

Analogs

9453610
115526

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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)	0.94	6.43	-13.89	0	4	0	54	231.251	3	↓ MOL2 SDF SMILES Flexibase

44242685

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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)	0.48	6.7	-15.73	0	4	0	54	249.241	4	↓ MOL2 SDF SMILES Flexibase

44242687

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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)	0.53	6.74	-15.16	0	4	0	54	249.241	4	↓ MOL2 SDF SMILES Flexibase

44242689

Analogs

12847985

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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)	1.17	5.52	-15.54	0	4	0	54	302.149	3	↓ MOL2 SDF SMILES Flexibase

44242691

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44456390
4866524

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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)	-1.69	3.58	-17.13	0	6	0	75	238.243	2	↓ MOL2 SDF SMILES Flexibase

44242693

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1589641
1670506

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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	4.85	-13.45	0	4	0	54	197.234	5	↓ MOL2 SDF SMILES Flexibase

9421906

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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)	3.30	-0.84	-10.92	0	6	0	66	450.56	6	↓ MOL2 SDF SMILES Flexibase

9421907

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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)	3.30	-0.95	-11.21	0	6	0	66	450.56	6	↓ MOL2 SDF SMILES Flexibase

9421916

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8990219
8992980

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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)	3.09	11.38	-12.99	0	6	0	67	442.515	4	↓ MOL2 SDF SMILES Flexibase

9421917

Analogs

8990219
8992980

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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)	3.09	11.49	-10.23	0	6	0	67	442.515	4	↓ MOL2 SDF SMILES Flexibase

9421925

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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)	2.75	11.69	-15.38	1	7	0	79	457.53	4	↓ MOL2 SDF SMILES Flexibase

9421926

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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)	2.75	11.59	-13.75	1	7	0	79	457.53	4	↓ MOL2 SDF SMILES Flexibase

9421932

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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	12.12	-15.63	0	5	0	58	420.534	5	↓ MOL2 SDF SMILES Flexibase

9421934

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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	12.16	-13.98	0	5	0	58	420.534	5	↓ MOL2 SDF SMILES Flexibase

9422136

Analogs

8992236

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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)	1.00	8.17	-12.77	0	7	0	80	391.427	4	↓ MOL2 SDF SMILES Flexibase

9422171

Analogs

8990387
8991451

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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)	2.20	10.13	-10.42	0	6	0	71	389.455	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 226
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 = 226 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=226&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": "226"        

    });
</script>

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