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ZINC Item

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71499577

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)	0.22	0.1	-44.91	3	3	1	40	185.291	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.22	2.53	-103.62	4	3	2	41	186.299	1	↓ MOL2 SDF SMILES Flexibase

71499580

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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)	0.22	0.26	-44.05	3	3	1	40	185.291	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.22	2.71	-106.14	4	3	2	41	186.299	1	↓ MOL2 SDF SMILES Flexibase

71499582

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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)	0.22	0.46	-43.4	3	3	1	40	185.291	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.22	2.71	-106.16	4	3	2	41	186.299	1	↓ MOL2 SDF SMILES Flexibase

71499583

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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)	0.22	0.29	-44.71	3	3	1	40	185.291	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.22	2.53	-103.59	4	3	2	41	186.299	1	↓ MOL2 SDF SMILES Flexibase

19435789

Analogs

42458724
42458726
42458728
42458730
42458742

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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)	1.63	4.56	-48.23	3	3	1	40	241.399	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.63	4.97	-23.67	4	3	0	41	242.407	2	↓ MOL2 SDF SMILES Flexibase

19435791

Analogs

42458724
42458726
42458728
42458730
42458742

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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)	1.63	2.21	-42.59	3	3	1	40	241.399	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.63	4.27	-117.89	4	3	2	41	242.407	2	↓ MOL2 SDF SMILES Flexibase

19435793

Analogs

42458724
42458726
42458728
42458730
42458742

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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)	1.63	2.23	-43.97	3	3	1	40	241.399	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.63	4.35	-121.45	4	3	2	41	242.407	2	↓ MOL2 SDF SMILES Flexibase

19435795

Analogs

42458724
42458726
42458728
42458730
42458742

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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)	1.63	4.94	-45.2	3	3	1	40	241.399	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.63	5.08	-26.14	4	3	0	41	242.407	2	↓ MOL2 SDF SMILES Flexibase

19439458

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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)	1.10	2.46	-44.76	3	3	1	40	227.372	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.10	4.25	-122.44	4	3	2	41	228.38	2	↓ MOL2 SDF SMILES Flexibase

19439460

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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)	1.10	2.33	-44.68	3	3	1	40	227.372	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.10	4.26	-122.56	4	3	2	41	228.38	2	↓ MOL2 SDF SMILES Flexibase

19440566

Analogs

36232185
36232186
36232206
36232207
36232208

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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)	1.57	1.77	-46.57	3	3	1	40	227.372	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	3.83	-123.94	4	3	2	41	228.38	2	↓ MOL2 SDF SMILES Flexibase

36127994

Analogs

42452173
42452175
42452177
42452179
43424233

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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)	3.33	5.36	-48.46	3	3	1	40	297.507	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	6.68	-112.87	4	3	2	41	298.515	4	↓ MOL2 SDF SMILES Flexibase

36127996

Analogs

42452173
42452175
42452177
42452179
43424233

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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)	3.33	4.67	-48.95	3	3	1	40	297.507	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	6.67	-113.94	4	3	2	41	298.515	4	↓ MOL2 SDF SMILES Flexibase

36127997

Analogs

42452173
42452175
42452177
42452179
43424233

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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)	3.33	5.1	-47.8	3	3	1	40	297.507	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	6.72	-113.62	4	3	2	41	298.515	4	↓ MOL2 SDF SMILES Flexibase

36127999

Analogs

42452173
42452175
42452177
42452179
43424233

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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)	3.33	4.94	-48.87	3	3	1	40	297.507	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	6.64	-113.94	4	3	2	41	298.515	4	↓ MOL2 SDF SMILES Flexibase

36128001

Analogs

42452173
42452175
42452177
42452179
43424205

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.99	3.35	-46.57	3	3	1	40	241.399	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	4.69	-107.05	4	3	2	41	242.407	3	↓ MOL2 SDF SMILES Flexibase

36128002

Analogs

42452173
42452175
42452177
42452179
43424205

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.99	2.64	-47.29	3	3	1	40	241.399	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	4.72	-106.87	4	3	2	41	242.407	3	↓ MOL2 SDF SMILES Flexibase

36128004

Analogs

42452173
42452175
42452177
42452179
43424205

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.99	3.09	-45.96	3	3	1	40	241.399	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	4.72	-107.82	4	3	2	41	242.407	3	↓ MOL2 SDF SMILES Flexibase

36128006

Analogs

42452173
42452175
42452177
42452179
43424205

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.99	2.91	-47.18	3	3	1	40	241.399	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	4.69	-107.08	4	3	2	41	242.407	3	↓ MOL2 SDF SMILES Flexibase

36128015

Analogs

42452173
42452175
42452177
42452179

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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	3.96	-47.08	3	3	1	40	255.426	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	5.3	-108.73	4	3	2	41	256.434	3	↓ MOL2 SDF SMILES Flexibase

36128016

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)	2.00	3.25	-47.72	3	3	1	40	255.426	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	5.33	-108.54	4	3	2	41	256.434	3	↓ MOL2 SDF SMILES Flexibase

36128017

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)	2.00	3.7	-46.45	3	3	1	40	255.426	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	5.33	-109.56	4	3	2	41	256.434	3	↓ MOL2 SDF SMILES Flexibase

36128018

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)	2.00	3.52	-47.6	3	3	1	40	255.426	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	5.3	-108.71	4	3	2	41	256.434	3	↓ MOL2 SDF SMILES Flexibase

36128019

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)	2.68	4.16	-47.97	3	3	1	40	269.453	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	5.95	-110.15	4	3	2	41	270.461	4	↓ MOL2 SDF SMILES Flexibase

36128020

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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	4.33	-47.94	3	3	1	40	269.453	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	5.45	-108.57	4	3	2	41	270.461	4	↓ MOL2 SDF SMILES Flexibase

36128021

Analogs

43424215
43424216
43424217
43424218
43424221

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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	4.76	-47.43	3	3	1	40	269.453	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	5.82	-109.83	4	3	2	41	270.461	4	↓ MOL2 SDF SMILES Flexibase

36128023

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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	4.5	-48.03	3	3	1	40	269.453	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	5.56	-110.19	4	3	2	41	270.461	4	↓ MOL2 SDF SMILES Flexibase

36128025

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)	3.24	4.92	-48.09	3	3	1	40	283.48	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	6.71	-110.89	4	3	2	41	284.488	5	↓ MOL2 SDF SMILES Flexibase

36128026

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)	3.24	5.09	-47.89	3	3	1	40	283.48	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	6.2	-109.19	4	3	2	41	284.488	5	↓ MOL2 SDF SMILES Flexibase

36128028

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)	3.24	5.52	-47.42	3	3	1	40	283.48	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	6.57	-110.26	4	3	2	41	284.488	5	↓ MOL2 SDF SMILES Flexibase

36128030

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)	3.24	5.27	-48.25	3	3	1	40	283.48	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	6.33	-110.91	4	3	2	41	284.488	5	↓ MOL2 SDF SMILES Flexibase

36532633

Analogs

39291632

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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)	-0.02	0.47	-43.15	3	3	1	40	185.291	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.02	2.72	-102.26	4	3	2	41	186.299	1	↓ MOL2 SDF SMILES Flexibase

36874659

Analogs

22563500

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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)	1.14	2.15	-41.45	3	3	1	40	213.345	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.14	4.2	-119.54	4	3	2	41	214.353	2	↓ MOL2 SDF SMILES Flexibase

36874660

Analogs

22563500

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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)	1.14	2.47	-43.33	3	3	1	40	213.345	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.14	4.13	-118.91	4	3	2	41	214.353	2	↓ MOL2 SDF SMILES Flexibase

36874661

Analogs

22563500

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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)	1.14	1.8	-42.71	3	3	1	40	213.345	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.14	3.73	-122.17	4	3	2	41	214.353	2	↓ MOL2 SDF SMILES Flexibase

36874662

Analogs

22563500

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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)	1.14	1.53	-43.08	3	3	1	40	213.345	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.14	3.47	-122.32	4	3	2	41	214.353	2	↓ MOL2 SDF SMILES Flexibase

36874685

Analogs

22566198
23070108
23070110

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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)	2.15	3.47	-1.45	2	3	0	38	254.418	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	5.69	-124.22	4	3	2	41	256.434	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.15	5.44	-33.18	3	3	1	40	255.426	2	↓ MOL2 SDF SMILES Flexibase

36874686

Analogs

22566198
23070108
23070110

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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)	2.15	3.39	-1.52	2	3	0	38	254.418	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	5.68	-124.2	4	3	2	41	256.434	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.15	5.43	-33.21	3	3	1	40	255.426	2	↓ MOL2 SDF SMILES Flexibase

36874749

Analogs

22566198
23070108
23070110

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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)	1.18	2.99	-41.7	3	3	1	40	227.372	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.18	5.03	-120.93	4	3	2	41	228.38	1	↓ MOL2 SDF SMILES Flexibase

36874750

Analogs

22566198
23070108
23070110

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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)	1.18	3.3	-43.86	3	3	1	40	227.372	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.18	5	-120.26	4	3	2	41	228.38	1	↓ MOL2 SDF SMILES Flexibase

36874751

Analogs

22566198
23070108
23070110

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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)	1.18	2.65	-43.28	3	3	1	40	227.372	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.18	4.57	-124.36	4	3	2	41	228.38	1	↓ MOL2 SDF SMILES Flexibase

36874752

Analogs

22566198
23070108
23070110

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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)	1.18	2.41	-43.34	3	3	1	40	227.372	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.18	4.34	-123.6	4	3	2	41	228.38	1	↓ MOL2 SDF SMILES Flexibase

36875056

Analogs

22566198
23070108
23070110

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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	4.14	-43.01	3	3	1	40	269.453	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	6.19	-124.54	4	3	2	41	270.461	3	↓ MOL2 SDF SMILES Flexibase

36875057

Analogs

22566198
23070108
23070110

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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	4.41	-44.39	3	3	1	40	269.453	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	6.1	-123.28	4	3	2	41	270.461	3	↓ MOL2 SDF SMILES Flexibase

36875058

Analogs

22566198
23070108
23070110

Draw Identity 99% 90% 80% 70%

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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	3.78	-43.37	3	3	1	40	269.453	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	5.7	-126.53	4	3	2	41	270.461	3	↓ MOL2 SDF SMILES Flexibase

36875059

Analogs

22566198
23070108
23070110

Draw Identity 99% 90% 80% 70%

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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	4.65	-46.08	3	3	1	40	269.453	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	6.13	-118.75	4	3	2	41	270.461	3	↓ MOL2 SDF SMILES Flexibase

36875215

Analogs

22563500

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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	3.39	-42.46	3	3	1	40	255.426	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	5.45	-122.96	4	3	2	41	256.434	3	↓ MOL2 SDF SMILES Flexibase

36875216

Analogs

22563500

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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	3.67	-43.89	3	3	1	40	255.426	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	5.35	-122.07	4	3	2	41	256.434	3	↓ MOL2 SDF SMILES Flexibase

36875217

Analogs

22563500

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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	3.03	-43.11	3	3	1	40	255.426	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	4.96	-124.94	4	3	2	41	256.434	3	↓ MOL2 SDF SMILES Flexibase

36875218

Analogs

22563500

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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	3.91	-45.72	3	3	1	40	255.426	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	5.38	-117.51	4	3	2	41	256.434	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 26434
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 = 26434 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=26434&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": "26434"        

    });
</script>

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