ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

20358382

Analogs

33848547
38233171
38233172
6263640
4216861

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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)	4.16	9.11	-52.2	2	6	1	73	382.436	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.16	9.58	-33.55	1	6	0	76	381.428	5	↓ MOL2 SDF SMILES Flexibase

21548860

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)	5.00	11.07	-55.19	2	5	1	64	400.882	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.00	11.55	-35.17	1	5	0	67	399.874	4	↓ MOL2 SDF SMILES Flexibase

945139

Analogs

4290112
4290114
703461

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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)	5.63	3.4	-43.74	2	6	1	73	464.46	6	↓ MOL2 SDF SMILES Flexibase

945140

Analogs

4290112
4290114

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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)	5.63	3.43	-42.83	2	6	1	73	464.46	6	↓ MOL2 SDF SMILES Flexibase

945148

Analogs

19867786
38199772

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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)	5.29	2.89	-46.65	2	6	1	73	450.433	6	↓ MOL2 SDF SMILES Flexibase

1791579

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)	6.54	3.49	-45.19	2	5	1	64	462.488	7	↓ MOL2 SDF SMILES Flexibase

1791580

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)	6.78	3.98	-45.22	2	5	1	64	476.515	7	↓ MOL2 SDF SMILES Flexibase

1791584

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)	6.44	3.84	-45.89	2	5	1	64	462.488	5	↓ MOL2 SDF SMILES Flexibase

1791585

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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)	6.68	4.33	-45.99	2	5	1	64	476.515	5	↓ MOL2 SDF SMILES Flexibase

1791596

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)	6.29	3.37	-43.44	2	5	1	64	468.879	5	↓ MOL2 SDF SMILES Flexibase

1791597

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)	6.53	3.74	-44.56	2	5	1	64	482.906	5	↓ MOL2 SDF SMILES Flexibase

41583951

Analogs

41583952
41583953
20390863

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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)	4.63	10.21	-52.51	2	6	1	73	410.49	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.63	10.98	-36.8	1	6	0	76	409.482	5	↓ MOL2 SDF SMILES Flexibase

41583952

Analogs

41583953
41583951
20390863

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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)	4.63	10.21	-51.78	2	6	1	73	410.49	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.63	10.98	-37.27	1	6	0	76	409.482	5	↓ MOL2 SDF SMILES Flexibase

41583953

Analogs

41583951
41583952
20390863

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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)	4.63	10.22	-51.72	2	6	1	73	410.49	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.63	10.98	-37.45	1	6	0	76	409.482	5	↓ MOL2 SDF SMILES Flexibase

41583954

Analogs

41583955
41583956
20390960

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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)	4.85	11.33	-50.16	2	6	1	73	424.517	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.85	11.89	-36	1	6	0	76	423.509	5	↓ MOL2 SDF SMILES Flexibase

41583955

Analogs

41583956
41583954
20390960

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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)	4.85	11.02	-50.59	2	6	1	73	424.517	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.85	11.79	-37.23	1	6	0	76	423.509	5	↓ MOL2 SDF SMILES Flexibase

41583956

Analogs

41583954
41583955
20390960

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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)	4.85	11.33	-49.73	2	6	1	73	424.517	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.85	11.89	-35.8	1	6	0	76	423.509	5	↓ MOL2 SDF SMILES Flexibase

41583957

Analogs

41583958
41583959
20518590

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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)	4.85	9.69	-52.59	2	6	1	73	410.49	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.85	10.47	-36	1	6	0	76	409.482	5	↓ MOL2 SDF SMILES Flexibase

41583958

Analogs

41583959
41583957
20518590

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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)	4.85	9.71	-51.91	2	6	1	73	410.49	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.85	10.47	-36.53	1	6	0	76	409.482	5	↓ MOL2 SDF SMILES Flexibase

41583959

Analogs

41583957
41583958
20518590

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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)	4.85	9.7	-51.82	2	6	1	73	410.49	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.85	10.47	-36.63	1	6	0	76	409.482	5	↓ MOL2 SDF SMILES Flexibase

41583960

Analogs

41583961
41583962
6920689
6920690

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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)	5.08	10.83	-49.92	2	6	1	73	424.517	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.08	11.39	-34.95	1	6	0	76	423.509	5	↓ MOL2 SDF SMILES Flexibase

41583961

Analogs

41583962
6920689
6920690

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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)	5.08	10.54	-50.39	2	6	1	73	424.517	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.08	11.3	-36.08	1	6	0	76	423.509	5	↓ MOL2 SDF SMILES Flexibase

41583962

Analogs

6920689
6920690

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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)	5.08	10.84	-49.45	2	6	1	73	424.517	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.08	11.4	-34.69	1	6	0	76	423.509	5	↓ MOL2 SDF SMILES Flexibase

41583963

Analogs

41583964
41583965
38310949
38310951

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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	10.93	-47.91	2	6	1	73	478.487	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.99	11.7	-27.02	1	6	0	76	477.479	6	↓ MOL2 SDF SMILES Flexibase

41583964

Analogs

41583965
41583963
38310949
38310951

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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	11.24	-46.09	2	6	1	73	478.487	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.99	11.8	-26.54	1	6	0	76	477.479	6	↓ MOL2 SDF SMILES Flexibase

41583965

Analogs

41583963
41583964
38310949

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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	10.94	-46.85	2	6	1	73	478.487	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.99	11.7	-27.37	1	6	0	76	477.479	6	↓ MOL2 SDF SMILES Flexibase

41583966

Analogs

41583967
41583968
5185281
5185287

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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)	4.88	9.7	-51.36	2	6	1	73	410.49	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.88	10.46	-35.75	1	6	0	76	409.482	5	↓ MOL2 SDF SMILES Flexibase

41583967

Analogs

41583968
41583966
5185281

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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)	4.88	9.69	-50.64	2	6	1	73	410.49	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.88	10.47	-36.21	1	6	0	76	409.482	5	↓ MOL2 SDF SMILES Flexibase

41583968

Analogs

41583966
41583967
5185281

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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)	4.88	9.7	-50.67	2	6	1	73	410.49	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.88	10.47	-36.43	1	6	0	76	409.482	5	↓ MOL2 SDF SMILES Flexibase

41583969

Analogs

41583970
41583971
38161721
38161722

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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)	5.10	10.82	-49.24	2	6	1	73	424.517	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.10	11.38	-35.2	1	6	0	76	423.509	5	↓ MOL2 SDF SMILES Flexibase

41583970

Analogs

41583971
41583969
38161721

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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)	5.10	10.52	-49.74	2	6	1	73	424.517	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.10	11.3	-36.57	1	6	0	76	423.509	5	↓ MOL2 SDF SMILES Flexibase

41583971

Analogs

41583969
41583970
38161721

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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)	5.10	10.82	-48.72	2	6	1	73	424.517	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.10	11.38	-35.01	1	6	0	76	423.509	5	↓ MOL2 SDF SMILES Flexibase

41583972

Analogs

41583973
41583974
956160

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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)	6.01	10.93	-46.19	2	6	1	73	478.487	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.01	11.69	-26.46	1	6	0	76	477.479	6	↓ MOL2 SDF SMILES Flexibase

41583973

Analogs

41583974
41583972
956160

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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)	6.01	11.23	-44.46	2	6	1	73	478.487	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.01	11.79	-26.01	1	6	0	76	477.479	6	↓ MOL2 SDF SMILES Flexibase

41583974

Analogs

41583972
41583973
956160

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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)	6.01	10.93	-45.21	2	6	1	73	478.487	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.01	11.7	-26.88	1	6	0	76	477.479	6	↓ MOL2 SDF SMILES Flexibase

41583975

Analogs

41583976
41583977
38161754
38161755

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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)	5.01	11.13	-50.4	2	6	1	73	424.517	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.01	11.9	-36.55	1	6	0	76	423.509	6	↓ MOL2 SDF SMILES Flexibase

41583976

Analogs

41583977
41583975
38161754

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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)	5.01	11.14	-49.93	2	6	1	73	424.517	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.01	11.9	-37.04	1	6	0	76	423.509	6	↓ MOL2 SDF SMILES Flexibase

41583977

Analogs

41583975
41583976
38161754

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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)	5.01	11.14	-50.08	2	6	1	73	424.517	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.01	11.9	-37.27	1	6	0	76	423.509	6	↓ MOL2 SDF SMILES Flexibase

41583978

Analogs

41583979
41583980
38161731
38161732

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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)	5.23	11.92	-49.71	2	6	1	73	438.544	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.23	12.68	-36.48	1	6	0	76	437.536	6	↓ MOL2 SDF SMILES Flexibase

41583979

Analogs

41583980
41583978
38161731

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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)	5.23	12.02	-49.54	2	6	1	73	438.544	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.23	12.79	-35.75	1	6	0	76	437.536	6	↓ MOL2 SDF SMILES Flexibase

41583980

Analogs

41583978
41583979
38161731

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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)	5.23	11.92	-49.45	2	6	1	73	438.544	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.23	12.69	-37.28	1	6	0	76	437.536	6	↓ MOL2 SDF SMILES Flexibase

41583981

Analogs

41583982
41583983

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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)	6.14	12.59	-46.08	2	6	1	73	492.514	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.14	13.15	-27.76	1	6	0	76	491.506	7	↓ MOL2 SDF SMILES Flexibase

41583982

Analogs

41583983
2416361

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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)	6.14	12.59	-45.94	2	6	1	73	492.514	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.14	13.16	-27.01	1	6	0	76	491.506	7	↓ MOL2 SDF SMILES Flexibase

41583983

Analogs

41583982
2416361

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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)	6.14	12.59	-45.77	2	6	1	73	492.514	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.14	13.15	-27.55	1	6	0	76	491.506	7	↓ MOL2 SDF SMILES Flexibase

41583984

Analogs

41583985
41583986

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Popular Name: propyl propyl

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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)	5.87	12.79	-52.45	2	7	1	90	466.554	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.87	13.58	-36.34	1	7	0	93	465.546	8	↓ MOL2 SDF SMILES Flexibase

41583985

Analogs

41583986
2410279
2410281

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Popular Name: propyl propyl

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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)	5.87	12.8	-52.01	2	7	1	90	466.554	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.87	13.58	-36.87	1	7	0	93	465.546	8	↓ MOL2 SDF SMILES Flexibase

41583986

Analogs

41583985
2410279
2410281

Draw Identity 99% 90% 80% 70%

Popular Name: propyl propyl

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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)	5.87	12.8	-52.13	2	7	1	90	466.554	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.87	13.58	-36.97	1	7	0	93	465.546	8	↓ MOL2 SDF SMILES Flexibase

41583987

Analogs

41583988
41583989
2431329
2431331

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Popular Name: propyl propyl

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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)	6.09	13.6	-50.61	2	7	1	90	480.581	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.09	14.38	-37.19	1	7	0	93	479.573	8	↓ MOL2 SDF SMILES Flexibase

41583988

Analogs

41583989
41583987

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Popular Name: propyl propyl

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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)	6.09	13.61	-50.14	2	7	1	90	480.581	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.09	14.38	-37.59	1	7	0	93	479.573	8	↓ MOL2 SDF SMILES Flexibase

41583989

Analogs

41583987
2431329
2431331

Draw Identity 99% 90% 80% 70%

Popular Name: propyl propyl

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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)	6.09	13.61	-50.32	2	7	1	90	480.581	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.09	14.38	-37.91	1	7	0	93	479.573	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 71608
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 = 71608 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=71608&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": "71608"        

    });
</script>

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