ZINC 12

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ZINC Item

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12231375

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.97	3.6	-10.95	0	8	0	80	378.436	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.97	3.75	-33.54	1	8	1	81	379.444	3	↓ MOL2 SDF SMILES Flexibase

12231376

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4911595

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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)	2.99	3.08	-9.48	0	8	0	80	378.436	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.99	3.27	-31.93	1	8	1	81	379.444	3	↓ MOL2 SDF SMILES Flexibase

12231379

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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	3.91	-11.18	0	8	0	80	392.463	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	4.1	-33.86	1	8	1	81	393.471	3	↓ MOL2 SDF SMILES Flexibase

12231380

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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)	2.68	3.29	-10.89	0	8	0	80	382.399	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	3.45	-32.3	1	8	1	81	383.407	3	↓ MOL2 SDF SMILES Flexibase

12231382

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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)	2.73	3.49	-8.97	0	8	0	80	382.399	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	3.68	-33.02	1	8	1	81	383.407	3	↓ MOL2 SDF SMILES Flexibase

12231385

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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)	3.20	3.19	-10.21	0	8	0	80	398.854	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	3.35	-34.1	1	8	1	81	399.862	3	↓ MOL2 SDF SMILES Flexibase

12231386

Analogs

5801287
2387140

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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)	3.22	2.64	-9.39	0	8	0	80	398.854	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.22	2.8	-32.53	1	8	1	81	399.862	3	↓ MOL2 SDF SMILES Flexibase

12231387

Analogs

12231391

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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)	3.85	2.44	-8.26	0	8	0	80	433.299	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.85	2.63	-31.65	1	8	1	81	434.307	3	↓ MOL2 SDF SMILES Flexibase

12231391

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12231387

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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)	3.83	2.56	-9.43	0	8	0	80	433.299	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.83	2.72	-30.69	1	8	1	81	434.307	3	↓ MOL2 SDF SMILES Flexibase

12231392

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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	3.24	-10.52	0	8	0	80	416.844	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	3.43	-31.9	1	8	1	81	417.852	3	↓ MOL2 SDF SMILES Flexibase

12231414

Analogs

12231418
12231419

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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)	2.94	2.93	-9.21	0	8	0	80	378.436	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	3.12	-31.11	1	8	1	81	379.444	4	↓ MOL2 SDF SMILES Flexibase

12231415

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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	3.74	-10.85	0	8	0	80	392.463	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	3.92	-32.98	1	8	1	81	393.471	4	↓ MOL2 SDF SMILES Flexibase

12231418

Analogs

12231414

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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)	3.37	3.26	-9.32	0	8	0	80	392.463	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	3.44	-31.13	1	8	1	81	393.471	4	↓ MOL2 SDF SMILES Flexibase

12231419

Analogs

12231414

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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	3.26	-9.27	0	8	0	80	392.463	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	3.44	-31.11	1	8	1	81	393.471	4	↓ MOL2 SDF SMILES Flexibase

12231421

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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)	3.77	4.09	-11.05	0	8	0	80	406.49	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.77	4.28	-33.12	1	8	1	81	407.498	4	↓ MOL2 SDF SMILES Flexibase

12231423

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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)	3.06	3.46	-11.29	0	8	0	80	396.426	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	3.65	-32	1	8	1	81	397.434	4	↓ MOL2 SDF SMILES Flexibase

12231425

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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)	3.11	3.67	-8.74	0	8	0	80	396.426	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	3.86	-32.36	1	8	1	81	397.434	4	↓ MOL2 SDF SMILES Flexibase

12231427

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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	3.34	-10.12	0	8	0	80	412.881	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	3.52	-33.58	1	8	1	81	413.889	4	↓ MOL2 SDF SMILES Flexibase

12231429

Analogs

12231437

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.60	2.79	-9.22	0	8	0	80	412.881	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	2.97	-31.89	1	8	1	81	413.889	4	↓ MOL2 SDF SMILES Flexibase

12231431

Analogs

5801287

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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)	3.62	2.79	-8.36	0	8	0	80	412.881	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	2.97	-31.72	1	8	1	81	413.889	4	↓ MOL2 SDF SMILES Flexibase

12231434

Analogs

12231443

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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)	4.23	2.61	-8.29	0	8	0	80	447.326	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.23	2.8	-30.98	1	8	1	81	448.334	4	↓ MOL2 SDF SMILES Flexibase

12231437

Analogs

12231429

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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)	4.23	2.65	-8.58	0	8	0	80	447.326	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.23	2.84	-32.58	1	8	1	81	448.334	4	↓ MOL2 SDF SMILES Flexibase

12231443

Analogs

12231434

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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)	4.20	2.7	-9.19	0	8	0	80	447.326	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.20	2.89	-30.06	1	8	1	81	448.334	4	↓ MOL2 SDF SMILES Flexibase

12231446

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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)	3.69	3.42	-10.8	0	8	0	80	430.871	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.69	3.61	-31.34	1	8	1	81	431.879	4	↓ MOL2 SDF SMILES Flexibase

12231468

Analogs

12231607

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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	3.56	-11.22	0	8	0	80	410.453	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.56	3.72	-31.84	1	8	1	81	411.461	5	↓ MOL2 SDF SMILES Flexibase

12231470

Analogs

12231612

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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	3.77	-8.65	0	8	0	80	410.453	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.61	3.93	-32.15	1	8	1	81	411.461	5	↓ MOL2 SDF SMILES Flexibase

12231474

Analogs

12231614

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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	3.43	-9.97	0	8	0	80	426.908	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.08	3.59	-33.29	1	8	1	81	427.916	5	↓ MOL2 SDF SMILES Flexibase

12231476

Analogs

12231617

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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)	4.10	2.85	-8.75	0	8	0	80	426.908	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.10	3.04	-31.56	1	8	1	81	427.916	5	↓ MOL2 SDF SMILES Flexibase

12231480

Analogs

12231621

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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)	4.12	2.88	-8.27	0	8	0	80	426.908	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.12	3.04	-31.46	1	8	1	81	427.916	5	↓ MOL2 SDF SMILES Flexibase

12231488

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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)	4.19	3.49	-10.66	0	8	0	80	444.898	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.19	3.67	-31.3	1	8	1	81	445.906	5	↓ MOL2 SDF SMILES Flexibase

12231505

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12231511
12231515

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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	3.29	-8.81	0	8	0	80	392.463	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	3.46	-30.18	1	8	1	81	393.471	4	↓ MOL2 SDF SMILES Flexibase

12231509

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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)	3.71	4.08	-10.46	0	8	0	80	406.49	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.71	4.25	-32.02	1	8	1	81	407.498	4	↓ MOL2 SDF SMILES Flexibase

12231511

Analogs

12231505

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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)	3.73	3.55	-9	0	8	0	80	406.49	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.73	3.73	-30.47	1	8	1	81	407.498	4	↓ MOL2 SDF SMILES Flexibase

12231515

Analogs

12231505

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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)	3.76	3.61	-8.88	0	8	0	80	406.49	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.76	3.78	-30.22	1	8	1	81	407.498	4	↓ MOL2 SDF SMILES Flexibase

12231518

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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)	4.13	4.39	-10.62	0	8	0	80	420.517	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.13	4.58	-32.34	1	8	1	81	421.525	4	↓ MOL2 SDF SMILES Flexibase

12231519

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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)	3.42	3.82	-10.63	0	8	0	80	410.453	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	3.99	-30.96	1	8	1	81	411.461	4	↓ MOL2 SDF SMILES Flexibase

12231522

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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)	3.47	4.03	-8.57	0	8	0	80	410.453	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	4.19	-31.51	1	8	1	81	411.461	4	↓ MOL2 SDF SMILES Flexibase

12231525

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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)	3.94	3.67	-9.66	0	8	0	80	426.908	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.94	3.83	-32.5	1	8	1	81	427.916	4	↓ MOL2 SDF SMILES Flexibase

12231527

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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)	3.96	3.08	-8.71	0	8	0	80	426.908	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.96	3.26	-31.08	1	8	1	81	427.916	4	↓ MOL2 SDF SMILES Flexibase

12231530

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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)	3.99	3.14	-8.16	0	8	0	80	426.908	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.99	3.31	-30.89	1	8	1	81	427.916	4	↓ MOL2 SDF SMILES Flexibase

12231536

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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)	4.05	3.71	-10.22	0	8	0	80	444.898	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.05	3.9	-30.63	1	8	1	81	445.906	4	↓ MOL2 SDF SMILES Flexibase

12231555

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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)	4.01	3.15	-9.01	0	8	0	80	406.49	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.01	3.31	-31.02	1	8	1	81	407.498	6	↓ MOL2 SDF SMILES Flexibase

12231559

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12231647

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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)	4.12	3.68	-11.11	0	8	0	80	424.48	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.12	3.84	-31.88	1	8	1	81	425.488	6	↓ MOL2 SDF SMILES Flexibase

12231561

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12231650

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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)	4.17	3.89	-8.54	0	8	0	80	424.48	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.17	4.05	-32.16	1	8	1	81	425.488	6	↓ MOL2 SDF SMILES Flexibase

12231564

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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)	4.64	3.56	-9.94	0	8	0	80	440.935	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.64	3.71	-33.38	1	8	1	81	441.943	6	↓ MOL2 SDF SMILES Flexibase

12231568

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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)	4.66	2.97	-8.65	0	8	0	80	440.935	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.66	3.16	-31.59	1	8	1	81	441.943	6	↓ MOL2 SDF SMILES Flexibase

12231572

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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)	4.68	3	-8.15	0	8	0	80	440.935	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.68	3.16	-31.56	1	8	1	81	441.943	6	↓ MOL2 SDF SMILES Flexibase

12231588

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12231596
12231601

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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)	3.69	3.24	-8.52	0	8	0	80	406.49	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.69	3.4	-30.34	1	8	1	81	407.498	5	↓ MOL2 SDF SMILES Flexibase

12231592

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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)	4.09	4.02	-10.14	0	8	0	80	420.517	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.09	4.21	-32.3	1	8	1	81	421.525	5	↓ MOL2 SDF SMILES Flexibase

12231596

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12231588

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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)	4.11	3.54	-9.03	0	8	0	80	420.517	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.11	3.72	-30.61	1	8	1	81	421.525	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 96963
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 = 96963 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=96963&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": "96963"        

    });
</script>

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