ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

41536089

Analogs

41536093
41536185
41536190
41536194
41536198

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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	8.77	-66.4	1	6	0	78	366.417	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.07	8.02	-42.98	2	6	1	75	367.425	6	↓ MOL2 SDF SMILES Flexibase

41536093

Analogs

41536185
41536190
41536194
41536198
41536203

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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	9.12	-69.6	1	6	0	78	366.417	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.07	8.37	-46.66	2	6	1	75	367.425	6	↓ MOL2 SDF SMILES Flexibase

41536097

Analogs

41536101
41536463
41536467
19808029

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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)	2.18	9.1	-66.14	1	6	0	78	384.407	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.18	8.2	-41.35	2	6	1	75	385.415	6	↓ MOL2 SDF SMILES Flexibase

41536101

Analogs

41536463
41536467
41536097
19808029

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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)	2.18	9.37	-67.5	1	6	0	78	384.407	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.18	8.62	-46.02	2	6	1	75	385.415	6	↓ MOL2 SDF SMILES Flexibase

41536107

Analogs

41536111
41536472
41536477

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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)	2.21	8.84	-68.31	1	6	0	78	384.407	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	8.08	-45.36	2	6	1	75	385.415	6	↓ MOL2 SDF SMILES Flexibase

41536111

Analogs

41536472
41536477
41536107

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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)	2.21	9.19	-72.79	1	6	0	78	384.407	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	8.44	-50.52	2	6	1	75	385.415	6	↓ MOL2 SDF SMILES Flexibase

41536116

Analogs

41536120
41536482
41536486

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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)	2.23	9.33	-68.88	1	6	0	78	384.407	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	8.57	-49.52	2	6	1	75	385.415	6	↓ MOL2 SDF SMILES Flexibase

41536120

Analogs

41536482
41536486
41536116

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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)	2.23	8.88	-65.21	1	6	0	78	384.407	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	8.13	-45.32	2	6	1	75	385.415	6	↓ MOL2 SDF SMILES Flexibase

41536126

Analogs

41536131
41536490
41536494

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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)	2.72	9.28	-67.13	1	6	0	78	400.862	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.72	8.53	-44.6	2	6	1	75	401.87	6	↓ MOL2 SDF SMILES Flexibase

41536131

Analogs

41536490
41536494
41536126

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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)	2.72	9.63	-71.26	1	6	0	78	400.862	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.72	8.88	-49.44	2	6	1	75	401.87	6	↓ MOL2 SDF SMILES Flexibase

41536135

Analogs

41536140
41536498
41536503

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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	9.79	-68.24	1	6	0	78	400.862	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.75	9.04	-48.71	2	6	1	75	401.87	6	↓ MOL2 SDF SMILES Flexibase

41536140

Analogs

41536498
41536503
41536135

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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	9.34	-64.71	1	6	0	78	400.862	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.75	8.59	-44.67	2	6	1	75	401.87	6	↓ MOL2 SDF SMILES Flexibase

41536145

Analogs

41536150
41536507
41536512
13571259

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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	10.23	-66.14	1	6	0	78	435.307	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	9.47	-49.26	2	6	1	75	436.315	6	↓ MOL2 SDF SMILES Flexibase

41536150

Analogs

41536507
41536512
41536145
13571259

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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	9.78	-63.19	1	6	0	78	435.307	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	9.03	-45.98	2	6	1	75	436.315	6	↓ MOL2 SDF SMILES Flexibase

41536154

Analogs

41536159
41536518
41536522

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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	9.47	-65.51	1	9	0	124	411.414	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	8.72	-50.74	2	9	1	121	412.422	7	↓ MOL2 SDF SMILES Flexibase

41536159

Analogs

41536518
41536522
41536154

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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	9.81	-66.42	1	9	0	124	411.414	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	9.07	-52.07	2	9	1	121	412.422	7	↓ MOL2 SDF SMILES Flexibase

41536165

Analogs

41536170
41536527
41536531
40115799
40115801

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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	9.38	-66.95	1	6	0	78	445.313	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.85	8.63	-44.6	2	6	1	75	446.321	6	↓ MOL2 SDF SMILES Flexibase

41536170

Analogs

41536527
41536531
40115799
40115801
41536165

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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	9.73	-71.09	1	6	0	78	445.313	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.85	8.98	-49.43	2	6	1	75	446.321	6	↓ MOL2 SDF SMILES Flexibase

41536175

Analogs

41536180
41536536
41536540
19883172

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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	9.98	-70.7	1	9	0	124	411.414	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	9.23	-56.19	2	9	1	121	412.422	7	↓ MOL2 SDF SMILES Flexibase

41536180

Analogs

41536536
41536540
19883172

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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	9.52	-66.33	1	9	0	124	411.414	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	8.77	-51.52	2	9	1	121	412.422	7	↓ MOL2 SDF SMILES Flexibase

41536185

Analogs

41536190
41536194
41536198
41536203
41536210

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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	9.43	-66.38	1	6	0	78	380.444	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.52	8.68	-42.99	2	6	1	75	381.452	6	↓ MOL2 SDF SMILES Flexibase

41536190

Analogs

41536194
41536198
41536203
41536210
41536455

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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	9.8	-69.65	1	6	0	78	380.444	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.52	9.05	-46.68	2	6	1	75	381.452	6	↓ MOL2 SDF SMILES Flexibase

41536194

Analogs

41536198
41536203
41536210
41536552
41536089

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.58	10.71	-66.38	1	6	0	78	408.498	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.58	9.96	-43.29	2	6	1	75	409.506	7	↓ MOL2 SDF SMILES Flexibase

41536198

Analogs

41536203
41536210
41536552
41536089
41536093

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.58	11.06	-69.7	1	6	0	78	408.498	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.58	10.3	-46.8	2	6	1	75	409.506	7	↓ MOL2 SDF SMILES Flexibase

41536203

Analogs

41536210
41536552
41536089
41536093
41536185

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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	11.09	-66.56	1	6	0	78	422.525	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.77	10.34	-43.52	2	6	1	75	423.533	7	↓ MOL2 SDF SMILES Flexibase

41536210

Analogs

41536552
41536556
41536560
41536565
41536089

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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	11.45	-69.7	1	6	0	78	422.525	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.77	10.7	-46.8	2	6	1	75	423.533	7	↓ MOL2 SDF SMILES Flexibase

41536215

Analogs

41536220
41536569
41536573
40068215
40068218

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.24	9.41	-68.56	1	8	0	104	424.453	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	8.65	-49.17	2	8	1	101	425.461	8	↓ MOL2 SDF SMILES Flexibase

41536220

Analogs

41536569
41536573
40068215
40068218
41536215

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.24	9.77	-73.29	1	8	0	104	424.453	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	9.01	-54.12	2	8	1	101	425.461	8	↓ MOL2 SDF SMILES Flexibase

41536258

Analogs

41536263
41536602
41536606
6305057
40046571

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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	9.14	-72.86	1	7	0	87	396.443	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	8.25	-46.4	2	7	1	84	397.451	7	↓ MOL2 SDF SMILES Flexibase

41536263

Analogs

41536602
41536606
40046571
40046572
40046585

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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	8.69	-73.15	1	7	0	87	396.443	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	7.8	-46.29	2	7	1	84	397.451	7	↓ MOL2 SDF SMILES Flexibase

41536267

Analogs

41536271
41536611
41536615
13570637

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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)	2.10	8.08	-65.92	1	7	0	87	396.443	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.10	7.33	-43.74	2	7	1	84	397.451	7	↓ MOL2 SDF SMILES Flexibase

41536271

Analogs

41536611
41536615
41536267
13570637

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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)	2.10	8.42	-68.32	1	7	0	87	396.443	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.10	7.67	-46.65	2	7	1	84	397.451	7	↓ MOL2 SDF SMILES Flexibase

41536275

Analogs

41536281
41536294
41536298
33517306
19999638

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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)	2.48	9.01	-65.63	1	7	0	87	410.47	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	8.26	-43.63	2	7	1	84	411.478	8	↓ MOL2 SDF SMILES Flexibase

41536281

Analogs

41536294
41536298
41536275
33517306
19999638

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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)	2.48	9.36	-68.04	1	7	0	87	410.47	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	8.61	-46.36	2	7	1	84	411.478	8	↓ MOL2 SDF SMILES Flexibase

41536286

Analogs

41536290
41536627
41536631

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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)	2.84	9.67	-65.98	1	7	0	87	424.497	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	8.9	-44.64	2	7	1	84	425.505	8	↓ MOL2 SDF SMILES Flexibase

41536290

Analogs

41536627
41536631
41536286

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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)	2.84	10.05	-68.11	1	7	0	87	424.497	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	9.37	-49.05	2	7	1	84	425.505	8	↓ MOL2 SDF SMILES Flexibase

41536294

Analogs

41536298
41536635
41536639
41536275
41536281

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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	9.57	-65.55	1	7	0	87	422.481	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.75	8.82	-43.74	2	7	1	84	423.489	9	↓ MOL2 SDF SMILES Flexibase

41536298

Analogs

41536635
41536639
41536275
41536281
41536294

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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	9.92	-67.98	1	7	0	87	422.481	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.75	9.17	-46.52	2	7	1	84	423.489	9	↓ MOL2 SDF SMILES Flexibase

41536302

Analogs

41536305
41536643
41536647
20264205

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.98	9.8	-65.36	1	7	0	87	424.497	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.98	9.05	-43.51	2	7	1	84	425.505	9	↓ MOL2 SDF SMILES Flexibase

41536305

Analogs

41536302
20264205

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.98	10.15	-67.79	1	7	0	87	424.497	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.98	9.4	-46.32	2	7	1	84	425.505	9	↓ MOL2 SDF SMILES Flexibase

41536310

Analogs

41536314
41536319
41536325
41536651
41536655

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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)	2.12	8.08	-67.1	1	7	0	87	396.443	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.12	7.32	-44.6	2	7	1	84	397.451	7	↓ MOL2 SDF SMILES Flexibase

41536314

Analogs

41536319
41536325
41536651
41536655
19925694

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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)	2.12	8.43	-71.3	1	7	0	87	396.443	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.12	7.67	-49.26	2	7	1	84	397.451	7	↓ MOL2 SDF SMILES Flexibase

41536319

Analogs

41536325
41536659
41536663
41536310
41536314

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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)	2.50	9.01	-66.84	1	7	0	87	410.47	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.50	8.24	-44.57	2	7	1	84	411.478	8	↓ MOL2 SDF SMILES Flexibase

41536325

Analogs

41536659
41536663
41536310
41536314
41536319

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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)	2.50	9.37	-71.13	1	7	0	87	410.47	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.50	8.61	-49.09	2	7	1	84	411.478	8	↓ MOL2 SDF SMILES Flexibase

41536330

Analogs

41536335
41536667
41536671
20219457

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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)	2.86	9.66	-66.78	1	7	0	87	424.497	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	8.9	-45.07	2	7	1	84	425.505	8	↓ MOL2 SDF SMILES Flexibase

41536335

Analogs

41536667
41536671
41536330
20219457

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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)	2.86	10.12	-69.27	1	7	0	87	424.497	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	9.37	-48.02	2	7	1	84	425.505	8	↓ MOL2 SDF SMILES Flexibase

41536339

Analogs

41536344
16247230
16247232

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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	9.8	-66.6	1	7	0	87	424.497	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.00	9.05	-44.43	2	7	1	84	425.505	9	↓ MOL2 SDF SMILES Flexibase

41536344

Analogs

16247230
16247232

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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	10.15	-70.8	1	7	0	87	424.497	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.00	9.4	-48.99	2	7	1	84	425.505	9	↓ MOL2 SDF SMILES Flexibase

41536349

Analogs

41536354
41536682
41536686
33766333
33766334

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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)	2.77	9.59	-67.05	1	7	0	87	422.481	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.77	8.83	-44.93	2	7	1	84	423.489	9	↓ MOL2 SDF SMILES Flexibase

41536354

Analogs

41536682
41536686
33766333
33766334
41536349

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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)	2.77	9.95	-70.99	1	7	0	87	422.481	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.77	9.18	-49.23	2	7	1	84	423.489	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 545611
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 = 545611 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=545611&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": "545611"        

    });
</script>

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