ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

35499967

Analogs

43462234
43462236
43462293
43462295
43469189

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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)	2.54	6.86	-47.05	2	3	1	34	250.753	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	5.84	-6.44	1	3	0	30	249.745	4	↓ MOL2 SDF SMILES Flexibase

35499969

Analogs

43462234
43462236
43462293
43462295
43469189

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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)	2.54	7.02	-43.63	2	3	1	34	250.753	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	5.96	-6.31	1	3	0	30	249.745	4	↓ MOL2 SDF SMILES Flexibase

35499971

Analogs

43469443
43469445
53131245
53131247

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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	7.03	-43.52	2	3	1	34	230.335	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	6.11	-6.02	1	3	0	30	229.327	4	↓ MOL2 SDF SMILES Flexibase

35499972

Analogs

43469443
43469445
53131245
53131247

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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	7.18	-39.7	2	3	1	34	230.335	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	6.02	-6.1	1	3	0	30	229.327	4	↓ MOL2 SDF SMILES Flexibase

35500025

Analogs

37778630
37778631
43470193
43470195
43470197

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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)	1.87	5.77	-39.81	2	4	1	44	246.334	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	4.92	-7.39	1	4	0	39	245.326	5	↓ MOL2 SDF SMILES Flexibase

35500026

Analogs

37778630
37778631
43470193
43470195
43470197

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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)	1.87	5.84	-38.7	2	4	1	44	246.334	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	4.71	-7	1	4	0	39	245.326	5	↓ MOL2 SDF SMILES Flexibase

35500059

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)	2.61	6.73	-39.56	2	3	1	34	268.743	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	5.85	-6.71	1	3	0	30	267.735	4	↓ MOL2 SDF SMILES Flexibase

35500060

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)	2.61	7.09	-34.23	2	3	1	34	268.743	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	6.1	-6.28	1	3	0	30	267.735	4	↓ MOL2 SDF SMILES Flexibase

35500143

Analogs

37777241
37777242
43461939

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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)	2.26	6.78	-44.22	2	3	1	34	230.335	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	5.73	-6.31	1	3	0	30	229.327	4	↓ MOL2 SDF SMILES Flexibase

35500144

Analogs

37777241
37777242
43461939

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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)	2.26	6.95	-39.74	2	3	1	34	230.335	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	5.79	-6.2	1	3	0	30	229.327	4	↓ MOL2 SDF SMILES Flexibase

35500146

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)	2.83	6.47	-42.94	2	3	1	34	244.362	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	6.3	-5.37	1	3	0	30	243.354	4	↓ MOL2 SDF SMILES Flexibase

35500148

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)	2.83	7.14	-38.82	2	3	1	34	244.362	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	6.08	-5.22	1	3	0	30	243.354	4	↓ MOL2 SDF SMILES Flexibase

35500150

Analogs

43462293
43462295
43462297
43462299
43462301

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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)	2.49	6.78	-39.49	2	3	1	34	250.753	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	5.87	-6.86	1	3	0	30	249.745	4	↓ MOL2 SDF SMILES Flexibase

35500152

Analogs

43462293
43462295
43462297
43462299
43462301

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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)	2.49	6.9	-39.64	2	3	1	34	250.753	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	5.76	-5.73	1	3	0	30	249.745	4	↓ MOL2 SDF SMILES Flexibase

35500154

Analogs

43462387
43462389
43462390
43462391
43462393

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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)	2.00	6.41	-45.77	2	3	1	34	234.298	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	5.39	-7.3	1	3	0	30	233.29	4	↓ MOL2 SDF SMILES Flexibase

35500156

Analogs

43462387
43462389
43462390
43462391
43462393

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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)	2.00	6.57	-44.3	2	3	1	34	234.298	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	5.51	-6.72	1	3	0	30	233.29	4	↓ MOL2 SDF SMILES Flexibase

35500161

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)	3.75	7.2	-39.94	2	3	1	34	272.416	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	5.77	-4.57	1	3	0	30	271.408	6	↓ MOL2 SDF SMILES Flexibase

35500163

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)	3.75	7.67	-39.94	2	3	1	34	272.416	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	6.42	-5.51	1	3	0	30	271.408	6	↓ MOL2 SDF SMILES Flexibase

35500165

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)	3.75	7.45	-43.43	2	3	1	34	272.416	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	6.5	-6.17	1	3	0	30	271.408	6	↓ MOL2 SDF SMILES Flexibase

35500167

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)	3.75	7.5	-41.42	2	3	1	34	272.416	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	8.28	-5.59	1	3	0	30	271.408	6	↓ MOL2 SDF SMILES Flexibase

35500191

Analogs

43470217
43470218
43470219
43470221
43470223

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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)	1.89	5.64	-44.08	2	4	1	44	246.334	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	4.63	-7.63	1	4	0	39	245.326	5	↓ MOL2 SDF SMILES Flexibase

35500193

Analogs

43470101
43470102
43470217
43470218
43470219

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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)	1.89	5.8	-41.67	2	4	1	44	246.334	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	4.74	-7.33	1	4	0	39	245.326	5	↓ MOL2 SDF SMILES Flexibase

35500272

Analogs

43469204
43469206
43469672
43469674
43469676

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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)	2.03	6.41	-48.24	2	3	1	34	234.298	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	5.39	-7.09	1	3	0	30	233.29	4	↓ MOL2 SDF SMILES Flexibase

35500274

Analogs

43469204
43469206
43469672
43469674
43469676

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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)	2.03	6.57	-44.66	2	3	1	34	234.298	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	5.51	-7	1	3	0	30	233.29	4	↓ MOL2 SDF SMILES Flexibase

35500297

Analogs

43462304
43462306
43469133
43469135
43469463

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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)	2.67	6.97	-47.11	2	3	1	34	295.204	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	5.95	-6.37	1	3	0	30	294.196	4	↓ MOL2 SDF SMILES Flexibase

35500299

Analogs

43462304
43462306
43469133
43469135
43469463

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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)	2.67	7.13	-43.73	2	3	1	34	295.204	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	6.06	-6.22	1	3	0	30	294.196	4	↓ MOL2 SDF SMILES Flexibase

35500325

Analogs

43470337
43470338
43470339
43470340
43470341

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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)	1.98	6.45	-40.09	2	3	1	34	234.298	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	5.46	-7.67	1	3	0	30	233.29	4	↓ MOL2 SDF SMILES Flexibase

35500326

Analogs

43470337
43470338
43470339
43470340
43470341

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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)	1.98	6.52	-40.61	2	3	1	34	234.298	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	5.38	-6.49	1	3	0	30	233.29	4	↓ MOL2 SDF SMILES Flexibase

35500361

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)	3.00	7.37	-38.54	2	3	1	34	244.362	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	6.27	-5.74	1	3	0	30	243.354	5	↓ MOL2 SDF SMILES Flexibase

35500362

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)	3.00	6.9	-40.65	2	3	1	34	244.362	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	7.58	-4.91	1	3	0	30	243.354	5	↓ MOL2 SDF SMILES Flexibase

35500363

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)	3.00	7.5	-44.53	2	3	1	34	244.362	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	6.25	-5.74	1	3	0	30	243.354	5	↓ MOL2 SDF SMILES Flexibase

35500364

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)	3.00	7.4	-38.53	2	3	1	34	244.362	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	5.68	-5.9	1	3	0	30	243.354	5	↓ MOL2 SDF SMILES Flexibase

35500377

Analogs

43470101
43470102
43470103
43470104
43470223

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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)	1.51	5.55	-49.83	2	5	1	53	276.36	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	4.54	-10.03	1	5	0	48	275.352	6	↓ MOL2 SDF SMILES Flexibase

35500378

Analogs

43470101
43470102
43470103
43470104
43470223

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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)	1.51	5.7	-46.82	2	5	1	53	276.36	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	4.64	-10.19	1	5	0	48	275.352	6	↓ MOL2 SDF SMILES Flexibase

35500386

Analogs

43469436
43469441
43469443
43469445
43469451

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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)	1.86	6.34	-43.59	2	3	1	34	216.308	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	5.32	-6.09	1	3	0	30	215.3	4	↓ MOL2 SDF SMILES Flexibase

35500388

Analogs

43469436
43469441
43469443
43469445
53131245

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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)	1.86	6.5	-39.69	2	3	1	34	216.308	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	5.44	-6	1	3	0	30	215.3	4	↓ MOL2 SDF SMILES Flexibase

35500390

Analogs

43470238
43470240
43470242
43470243
43470244

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.92	5.65	-46.73	2	4	1	44	246.334	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	4.63	-7.53	1	4	0	39	245.326	5	↓ MOL2 SDF SMILES Flexibase

35500391

Analogs

43470238
43470240
43470242
43470243
43470244

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.92	5.8	-42.22	2	4	1	44	246.334	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	4.74	-7.71	1	4	0	39	245.326	5	↓ MOL2 SDF SMILES Flexibase

54659146

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)	2.82	7.62	-43.21	2	3	1	34	258.389	6	↓ MOL2 SDF SMILES Flexibase

54659148

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)	2.82	7.61	-38.62	2	3	1	34	258.389	6	↓ MOL2 SDF SMILES Flexibase

54659149

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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	8.48	-43.48	2	3	1	34	272.416	7	↓ MOL2 SDF SMILES Flexibase

54659151

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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	8.48	-38.38	2	3	1	34	272.416	7	↓ MOL2 SDF SMILES Flexibase

54659284

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)	2.85	8.51	-42.16	2	3	1	34	272.416	7	↓ MOL2 SDF SMILES Flexibase

54659286

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)	2.85	8.46	-41.01	2	3	1	34	272.416	7	↓ MOL2 SDF SMILES Flexibase

54659288

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)	3.22	9.37	-41.84	2	3	1	34	286.443	8	↓ MOL2 SDF SMILES Flexibase

54659290

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)	3.22	9.32	-40.53	2	3	1	34	286.443	8	↓ MOL2 SDF SMILES Flexibase

54659357

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)	3.35	9.25	-42.95	2	3	1	34	286.443	8	↓ MOL2 SDF SMILES Flexibase

54659359

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)	3.35	9.27	-41.86	2	3	1	34	286.443	8	↓ MOL2 SDF SMILES Flexibase

54659425

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)	3.50	9.06	-40.42	2	3	1	34	286.443	7	↓ MOL2 SDF SMILES Flexibase

54659426

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)	3.50	9	-39.56	2	3	1	34	286.443	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 18030
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 = 18030 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=18030&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": "18030"        

    });
</script>

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