ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

35503178

Analogs

65330457
65330458
65330459
65330462
21886872

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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	7.25	-10.9	2	6	0	76	339.395	6	↓ MOL2 SDF SMILES Flexibase

35503181

Analogs

65330457
65330458
65330459
65330462
21886872

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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	7.25	-11	2	6	0	76	339.395	6	↓ MOL2 SDF SMILES Flexibase

35503192

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)	4.04	8.98	-41.37	3	7	1	81	397.499	10	↓ MOL2 SDF SMILES Flexibase

35503205

Analogs

65330457
65330458
65330459
65330462
21886872

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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)	3.64	7.57	-11.93	1	6	0	68	337.379	4	↓ MOL2 SDF SMILES Flexibase

35503208

Analogs

65330457
65330458
65330459
21886872

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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)	4.90	8.25	-10.94	2	6	0	76	365.433	5	↓ MOL2 SDF SMILES Flexibase

35503211

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)	3.64	8.01	-42.16	3	6	1	72	359.837	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	5.54	-9.97	2	6	0	70	358.829	6	↓ MOL2 SDF SMILES Flexibase

35503214

Analogs

65330457
65330458
65330459

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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)	4.26	8.8	-10.63	1	5	0	58	341.798	3	↓ MOL2 SDF SMILES Flexibase

35503231

Analogs

65330457
65330458
65330459
65330460
65330461

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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)	3.70	6.84	-9.03	1	6	0	68	357.797	3	↓ MOL2 SDF SMILES Flexibase

35503242

Analogs

65330457
65330458
65330459
65330460

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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)	5.99	10.8	-9.8	2	5	0	67	395.89	6	↓ MOL2 SDF SMILES Flexibase

35503249

Analogs

65330457
65330458
65330459

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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)	5.52	9.48	-9.74	2	5	0	67	369.852	4	↓ MOL2 SDF SMILES Flexibase

35503255

Analogs

65330457
65330458
65330459
21886872

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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	8.42	-10.14	2	5	0	67	339.37	4	↓ MOL2 SDF SMILES Flexibase

35503257

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)	3.13	7.54	-42.67	3	6	1	72	343.382	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	5.07	-10.51	2	6	0	70	342.374	6	↓ MOL2 SDF SMILES Flexibase

35503260

Analogs

65330457
65330458
65330459
21886872

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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)	3.75	8.33	-11.23	1	5	0	58	325.343	3	↓ MOL2 SDF SMILES Flexibase

35503265

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)	3.88	8.97	-40.72	3	6	1	72	371.436	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.88	6.88	-10.37	2	6	0	70	370.428	8	↓ MOL2 SDF SMILES Flexibase

35503268

Analogs

65330457
65330458

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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)	3.46	7.22	-10.4	2	5	0	67	311.316	4	↓ MOL2 SDF SMILES Flexibase

35503271

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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)	3.47	6.64	-11.74	2	6	0	76	355.369	5	↓ MOL2 SDF SMILES Flexibase

35503274

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)	3.47	6.59	-11.58	2	6	0	76	355.369	5	↓ MOL2 SDF SMILES Flexibase

35503276

Analogs

65330457
65330458

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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	5.34	-11.44	2	6	0	76	329.331	6	↓ MOL2 SDF SMILES Flexibase

35503289

Analogs

65330459

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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)	5.00	9.03	-10.31	2	5	0	67	353.397	4	↓ MOL2 SDF SMILES Flexibase

35503292

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)	5.30	11.39	-43.52	3	6	1	72	425.528	8	↓ MOL2 SDF SMILES Flexibase

35503304

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)	3.72	8.91	-41.33	3	6	1	72	353.446	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.72	6.83	-9.96	2	6	0	70	352.438	8	↓ MOL2 SDF SMILES Flexibase

35503310

Analogs

65330457
65330458
65330459
65330462

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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)	2.92	5.27	-11.33	2	6	0	76	311.341	6	↓ MOL2 SDF SMILES Flexibase

35503313

Analogs

65330457
65330458
65330459
21886872

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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)	5.31	10.28	-9.93	2	5	0	67	361.445	6	↓ MOL2 SDF SMILES Flexibase

35503329

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)	4.90	10.09	-40.02	3	6	1	72	446.369	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.90	8	-9.67	2	6	0	70	445.361	8	↓ MOL2 SDF SMILES Flexibase

20118968

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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	10.94	-22.89	0	6	0	62	355.401	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	11.39	-42.78	1	6	1	63	356.409	4	↓ MOL2 SDF SMILES Flexibase

71575633

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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	8.77	-49.56	1	7	1	63	399.515	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	6.37	-12.76	0	7	0	62	398.507	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	9.23	-104.84	2	7	2	64	400.523	3	↓ MOL2 SDF SMILES Flexibase

71575635

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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	8.77	-45.37	1	7	1	63	399.515	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	6.57	-12.46	0	7	0	62	398.507	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	9.23	-96.61	2	7	2	64	400.523	3	↓ MOL2 SDF SMILES Flexibase

65330457

Analogs

35426569
35503178
35503181
35503205
35503208

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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)	4.82	8.48	-9.78	2	5	0	67	343.814	5	↓ MOL2 SDF SMILES Flexibase

65330458

Analogs

35426569
35503178
35503181
35503205
35503208

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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)	4.82	8.49	-9.82	2	5	0	67	343.814	5	↓ MOL2 SDF SMILES Flexibase

65330459

Analogs

35426569
35503178
35503181
35503205
35503208

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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)	6.02	9.93	-9.8	2	5	0	67	383.879	4	↓ MOL2 SDF SMILES Flexibase

65330460

Analogs

35503231
35503242

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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)	4.04	9.21	-13.31	1	8	0	92	450.882	4	↓ MOL2 SDF SMILES Flexibase

65330461

Analogs

35503231

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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	9.83	-13.8	1	8	0	92	464.909	4	↓ MOL2 SDF SMILES Flexibase

65330462

Analogs

35503178
35503181
35503205
35503310

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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	8.74	-13.09	1	8	0	92	416.437	4	↓ MOL2 SDF SMILES Flexibase

65507934

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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)	2.22	5.14	-9.44	0	6	0	55	338.411	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	7.37	-46.41	1	6	1	56	339.419	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	5.6	-33.73	1	6	1	56	339.419	5	↓ MOL2 SDF SMILES Flexibase

65526069

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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)	3.13	7.07	-8.2	0	3	0	35	253.301	3	↓ MOL2 SDF SMILES Flexibase

65526070

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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)	3.13	7.04	-8.15	0	3	0	35	253.301	3	↓ MOL2 SDF SMILES Flexibase

65526225

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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	7.85	-12.42	0	5	0	53	291.31	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	7.77	-30.07	1	5	1	54	292.318	3	↓ MOL2 SDF SMILES Flexibase

65528139

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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	5.78	-15.35	1	8	0	89	374.404	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	6.23	-43.78	2	8	1	90	375.412	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.00	6.65	-80.44	3	8	2	92	376.42	4	↓ MOL2 SDF SMILES Flexibase

65530519

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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)	2.13	4.36	-8.92	1	3	0	46	225.247	2	↓ MOL2 SDF SMILES Flexibase

65534372

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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)	3.51	11.15	-38.91	1	4	1	34	322.432	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	9.27	-7.14	0	4	0	33	321.424	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	9.73	-30.32	1	4	1	34	322.432	3	↓ MOL2 SDF SMILES Flexibase

66054294

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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)	2.30	3.06	-7.8	0	3	0	35	228.045	1	↓ MOL2 SDF SMILES Flexibase

67431746

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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)	3.23	8.32	-9.47	1	5	0	48	346.434	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.23	10.55	-41.08	2	5	1	49	347.442	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.23	8.79	-33.06	2	5	1	50	347.442	3	↓ MOL2 SDF SMILES Flexibase

67726228

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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)	2.85	7.04	-43.12	1	4	1	40	269.324	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	4.57	-8.28	0	4	0	39	268.316	4	↓ MOL2 SDF SMILES Flexibase

67740683

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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)	1.52	7.1	-57.47	0	8	-1	100	326.336	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	7.57	-69.45	1	8	0	101	327.344	4	↓ MOL2 SDF SMILES Flexibase

67740685

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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)	1.52	7.26	-58.63	0	8	-1	100	326.336	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	7.72	-69.8	1	8	0	101	327.344	4	↓ MOL2 SDF SMILES Flexibase

67743517

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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)	2.84	5.16	-11	1	6	0	68	338.363	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	5.63	-40.82	2	6	1	69	339.371	2	↓ MOL2 SDF SMILES Flexibase

67947632

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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)	3.32	8.3	-39.5	1	4	1	40	313.352	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	5.84	-11.92	0	4	0	39	312.344	4	↓ MOL2 SDF SMILES Flexibase

67947819

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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)	1.12	5.14	-17.72	0	8	0	71	372.425	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	5.57	-45.75	1	8	1	73	373.433	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	7.4	-53.88	1	8	1	72	373.433	5	↓ MOL2 SDF SMILES Flexibase

67947965

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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)	3.24	7.64	-35.24	1	5	1	49	325.388	5	↓ MOL2 SDF SMILES Flexibase

67947976

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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)	2.80	9.44	-10.66	0	5	0	47	334.354	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	9.84	-41.64	1	5	1	48	335.362	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 18521
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 = 18521 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=18521&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": "18521"        

    });
</script>

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