ZINC 12

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ZINC Item

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35368193

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)	3.91	10.32	-45.7	2	4	1	62	303.769	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.91	9.15	-5.18	1	4	0	58	302.761	4	↓ MOL2 SDF SMILES Flexibase

35368194

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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)	3.91	10.49	-47.11	2	4	1	62	303.769	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.91	9.07	-6.38	1	4	0	58	302.761	4	↓ MOL2 SDF SMILES Flexibase

35625270

Analogs

42405391
42405393
42405501
42405503

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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)	4.79	10.86	-38.53	2	1	1	17	321.271	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.79	10.41	-2.39	1	1	0	12	320.263	4	↓ MOL2 SDF SMILES Flexibase

35625272

Analogs

42405391
42405393
42405501
42405503

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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)	4.79	11.34	-39.6	2	1	1	17	321.271	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.79	10.81	-2.22	1	1	0	12	320.263	4	↓ MOL2 SDF SMILES Flexibase

35625274

Analogs

42405391
42405393
42405501
42405503

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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)	4.79	11.22	-39.68	2	1	1	17	321.271	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.79	10.6	-3.71	1	1	0	12	320.263	4	↓ MOL2 SDF SMILES Flexibase

35625276

Analogs

42405391
42405393
42405501
42405503

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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)	4.79	11.31	-40.78	2	1	1	17	321.271	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.79	10.71	-3.56	1	1	0	12	320.263	4	↓ MOL2 SDF SMILES Flexibase

35628829

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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	7.8	-37	3	2	1	37	268.38	3	↓ MOL2 SDF SMILES Flexibase

35628830

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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	7.72	-38.55	3	2	1	37	268.38	3	↓ MOL2 SDF SMILES Flexibase

35628831

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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	7.7	-38.79	3	2	1	37	268.38	3	↓ MOL2 SDF SMILES Flexibase

35628832

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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	7.92	-39.41	3	2	1	37	268.38	3	↓ MOL2 SDF SMILES Flexibase

20128631

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)	3.10	11.93	-116.04	3	2	2	21	282.431	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	11.31	-32.72	2	2	1	16	281.423	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	10.97	-33.31	2	2	1	20	281.423	5	↓ MOL2 SDF SMILES Flexibase

20128632

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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)	3.10	11.19	-118.8	3	2	2	21	282.431	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	9.9	-40.49	2	2	1	16	281.423	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	9.03	-39.25	2	2	1	20	281.423	5	↓ MOL2 SDF SMILES Flexibase

20129374

Analogs

43910129
43910133

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.56	10.37	-37.82	2	2	1	16	281.423	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.56	11.42	-121.96	3	2	2	21	282.431	5	↓ MOL2 SDF SMILES Flexibase

20129375

Analogs

43910129
43910133

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.56	10.29	-36.14	2	2	1	16	281.423	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.56	11.42	-126.19	3	2	2	21	282.431	5	↓ MOL2 SDF SMILES Flexibase

20129376

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.56	10.37	-42.93	2	2	1	16	281.423	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.56	11.44	-125.61	3	2	2	21	282.431	5	↓ MOL2 SDF SMILES Flexibase

20129377

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.56	10.07	-35.19	2	2	1	16	281.423	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.56	11.24	-116.85	3	2	2	21	282.431	5	↓ MOL2 SDF SMILES Flexibase

20129628

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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)	4.24	9.75	-41.51	2	1	1	17	321.213	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.24	8.48	-4.7	1	1	0	12	320.205	3	↓ MOL2 SDF SMILES Flexibase

20129629

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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)	4.24	9.79	-41.26	2	1	1	17	321.213	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.24	8.49	-2.78	1	1	0	12	320.205	3	↓ MOL2 SDF SMILES Flexibase

20129630

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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	6.36	-44.28	3	2	1	37	240.326	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	5.07	-7.42	2	2	0	32	239.318	3	↓ MOL2 SDF SMILES Flexibase

20129631

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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	6.38	-44.3	3	2	1	37	240.326	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	5.06	-6.25	2	2	0	32	239.318	3	↓ MOL2 SDF SMILES Flexibase

20129632

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)	3.44	9.64	-40.46	2	2	1	20	267.396	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	8.32	-3.41	1	2	0	15	266.388	4	↓ MOL2 SDF SMILES Flexibase

20129633

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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)	3.44	9.63	-40.47	2	2	1	20	267.396	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	8.33	-4.91	1	2	0	15	266.388	4	↓ MOL2 SDF SMILES Flexibase

20129634

Analogs

36668786
36668788
37000584
37000585
37000586

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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)	4.15	9.86	-45.82	2	1	1	17	303.223	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.15	8.57	-4.1	1	1	0	12	302.215	3	↓ MOL2 SDF SMILES Flexibase

20129635

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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)	4.15	9.88	-45.89	2	1	1	17	303.223	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.15	8.56	-2.58	1	1	0	12	302.215	3	↓ MOL2 SDF SMILES Flexibase

20129636

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.68	6.39	-48.7	3	3	1	46	270.352	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	5.08	-8.64	2	3	0	41	269.344	4	↓ MOL2 SDF SMILES Flexibase

20129637

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.68	6.39	-48.72	3	3	1	46	270.352	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	5.11	-10.69	2	3	0	41	269.344	4	↓ MOL2 SDF SMILES Flexibase

20129638

Analogs

36668786
36668788
37000584
37000585
37000586

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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)	4.13	9.87	-43.47	2	1	1	17	303.223	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.13	8.6	-3.65	1	1	0	12	302.215	3	↓ MOL2 SDF SMILES Flexibase

20129639

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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)	4.13	9.87	-43.47	2	1	1	17	303.223	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.13	8.55	-2.75	1	1	0	12	302.215	3	↓ MOL2 SDF SMILES Flexibase

20129640

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)	2.99	8.5	-47.92	2	3	1	35	284.379	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	7.19	-6.41	1	3	0	30	283.371	5	↓ MOL2 SDF SMILES Flexibase

20129641

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.99	8.5	-47.93	2	3	1	35	284.379	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	7.22	-8.18	1	3	0	30	283.371	5	↓ MOL2 SDF SMILES Flexibase

20129642

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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)	3.38	7.96	-40.15	2	3	1	35	284.379	5	↓ MOL2 SDF SMILES Flexibase

20129643

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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)	3.38	7.87	-39.02	2	3	1	35	284.379	5	↓ MOL2 SDF SMILES Flexibase

20129644

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.60	9.36	-41.63	2	1	1	17	260.307	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	8.06	-3.77	1	1	0	12	259.299	3	↓ MOL2 SDF SMILES Flexibase

20129645

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.60	9.25	-44.86	2	1	1	17	260.307	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	7.95	-3.71	1	1	0	12	259.299	3	↓ MOL2 SDF SMILES Flexibase

20129646

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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)	3.96	8.81	-45.52	2	2	1	26	290.333	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.96	7.53	-6.8	1	2	0	21	289.325	5	↓ MOL2 SDF SMILES Flexibase

20129647

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.96	8.84	-46.33	2	2	1	26	290.333	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.96	7.52	-5.72	1	2	0	21	289.325	5	↓ MOL2 SDF SMILES Flexibase

20129648

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.19	10.23	-37.74	2	1	1	17	292.324	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.19	9.41	-6.51	1	1	0	12	291.316	4	↓ MOL2 SDF SMILES Flexibase

20129649

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.19	10.11	-34.38	2	1	1	17	292.324	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.19	9.25	-4.35	1	1	0	12	291.316	4	↓ MOL2 SDF SMILES Flexibase

20129650

Analogs

37996796
37996797

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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)	3.37	8.58	-42.45	2	2	1	26	254.353	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	7.28	-4.2	1	2	0	21	253.345	4	↓ MOL2 SDF SMILES Flexibase

20129651

Analogs

37996796
37996797

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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)	3.37	8.58	-42.48	2	2	1	26	254.353	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	7.3	-6.41	1	2	0	21	253.345	4	↓ MOL2 SDF SMILES Flexibase

20129652

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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)	3.73	9.58	-36.52	2	2	1	26	268.38	5	↓ MOL2 SDF SMILES Flexibase

20129653

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.73	9.48	-35.63	2	2	1	26	268.38	5	↓ MOL2 SDF SMILES Flexibase

20129654

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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)	3.77	9.49	-43.78	2	2	1	26	268.38	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.77	8.17	-3.77	1	2	0	21	267.372	5	↓ MOL2 SDF SMILES Flexibase

20129655

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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)	3.77	9.51	-43.46	2	2	1	26	268.38	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.77	8.22	-5.17	1	2	0	21	267.372	5	↓ MOL2 SDF SMILES Flexibase

20129656

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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)	3.48	9.32	-44.44	2	1	1	17	242.317	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.48	8.05	-4.21	1	1	0	12	241.309	3	↓ MOL2 SDF SMILES Flexibase

20129657

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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)	3.48	9.32	-44.47	2	1	1	17	242.317	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.48	8	-3.44	1	1	0	12	241.309	3	↓ MOL2 SDF SMILES Flexibase

20129658

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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)	3.65	7.19	-49.93	3	3	1	46	349.248	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	5.88	-6.19	2	3	0	41	348.24	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	6.64	-44.43	1	3	-1	44	347.232	4	↓ MOL2 SDF SMILES Flexibase

20129659

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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)	3.65	7.11	-50.73	3	3	1	46	349.248	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	5.83	-7.95	2	3	0	41	348.24	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	6.59	-46.61	1	3	-1	44	347.232	4	↓ MOL2 SDF SMILES Flexibase

20129660

Analogs

19899517

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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)	3.74	9.9	-39.48	2	1	1	17	238.354	3	↓ MOL2 SDF SMILES Flexibase

20129661

Analogs

19899517

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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)	3.74	9.8	-40.62	2	1	1	17	238.354	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16009
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 = 16009 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16009&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": "16009"        

    });
</script>

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