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ZINC Item

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36138981

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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)	2.40	6.64	-11.41	1	4	0	54	270.311	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	7.06	-36.94	2	4	1	55	271.319	2	↓ MOL2 SDF SMILES Flexibase

36138983

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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)	2.40	6.66	-11.36	1	4	0	54	270.311	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	7.09	-36.88	2	4	1	55	271.319	2	↓ MOL2 SDF SMILES Flexibase

36335487

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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	6.59	-8.4	1	4	0	33	270.38	3	↓ MOL2 SDF SMILES Flexibase

36335488

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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	6.61	-8.43	1	4	0	33	270.38	3	↓ MOL2 SDF SMILES Flexibase

36970890

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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)	3.14	7.61	-9.1	1	6	0	76	306.753	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	8.12	-33.82	2	6	1	77	307.761	3	↓ MOL2 SDF SMILES Flexibase

36970892

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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)	3.14	7.74	-9.45	1	6	0	76	306.753	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	8.06	-33.68	2	6	1	77	307.761	3	↓ MOL2 SDF SMILES Flexibase

36973499

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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)	2.94	7.01	-10.42	1	4	0	54	286.766	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.94	7.43	-40.04	2	4	1	55	287.774	2	↓ MOL2 SDF SMILES Flexibase

36973501

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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)	2.94	7.03	-10.34	1	4	0	54	286.766	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.94	7.46	-40.03	2	4	1	55	287.774	2	↓ MOL2 SDF SMILES Flexibase

36974879

Analogs

37024057
37024059
35252138
35252141

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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)	3.83	8.55	-7.26	1	3	0	30	269.392	4	↓ MOL2 SDF SMILES Flexibase

36974881

Analogs

37024057
37024059
35252138
35252141

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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)	3.83	8.53	-7.23	1	3	0	30	269.392	4	↓ MOL2 SDF SMILES Flexibase

37069744

Analogs

37780502
37780503

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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)	2.39	6.21	-12.93	1	5	0	63	282.347	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.39	6.63	-37.24	2	5	1	64	283.355	4	↓ MOL2 SDF SMILES Flexibase

37069745

Analogs

37780502
37780503

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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)	2.39	6.23	-12.9	1	5	0	63	282.347	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.39	6.67	-37.22	2	5	1	64	283.355	4	↓ MOL2 SDF SMILES Flexibase

37070282

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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	6.77	-8.54	1	3	0	30	279.746	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	7.2	-36.3	2	3	1	31	280.754	2	↓ MOL2 SDF SMILES Flexibase

37070283

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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	6.8	-8.49	1	3	0	30	279.746	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	7.23	-36.23	2	3	1	31	280.754	2	↓ MOL2 SDF SMILES Flexibase

37071551

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.54	7.38	-12.13	1	4	0	54	266.348	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.54	7.8	-37.13	2	4	1	55	267.356	3	↓ MOL2 SDF SMILES Flexibase

37071552

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.54	7.4	-13.16	1	4	0	54	266.348	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.54	7.83	-36.23	2	4	1	55	267.356	3	↓ MOL2 SDF SMILES Flexibase

37072402

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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)	3.07	7.31	-9.67	1	4	0	54	331.217	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.07	7.74	-37.72	2	4	1	55	332.225	2	↓ MOL2 SDF SMILES Flexibase

37072403

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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)	3.07	7.33	-9.61	1	4	0	54	331.217	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.07	7.77	-37.69	2	4	1	55	332.225	2	↓ MOL2 SDF SMILES Flexibase

37075019

Analogs

42797090
42797094
24988664
24989905
24989903

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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)	1.49	3.68	-14.23	3	5	0	73	284.363	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.49	4.11	-37.41	4	5	1	74	285.371	4	↓ MOL2 SDF SMILES Flexibase

37075020

Analogs

42797090
42797094
24988664
24989905
24989903

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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)	1.49	3.71	-15.43	3	5	0	73	284.363	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.49	4.14	-36.39	4	5	1	74	285.371	4	↓ MOL2 SDF SMILES Flexibase

37075975

Analogs

43926436

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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)	1.84	4.2	-16.89	1	5	0	64	305.403	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	4.61	-38.19	2	5	1	65	306.411	3	↓ MOL2 SDF SMILES Flexibase

37075976

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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)	1.84	4.22	-13.52	1	5	0	64	305.403	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	4.62	-44.19	2	5	1	65	306.411	3	↓ MOL2 SDF SMILES Flexibase

37087716

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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	7.58	-63.24	1	5	-1	70	284.339	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	7.96	-69.98	2	5	0	71	285.347	3	↓ MOL2 SDF SMILES Flexibase

37087717

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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	7.56	-63.09	1	5	-1	70	284.339	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	7.95	-70.01	2	5	0	71	285.347	3	↓ MOL2 SDF SMILES Flexibase

37088704

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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	6.8	-59.21	1	5	-1	70	288.302	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	7.21	-73.01	2	5	0	71	289.31	3	↓ MOL2 SDF SMILES Flexibase

37088705

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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	6.82	-59.11	1	5	-1	70	288.302	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	7.24	-72.97	2	5	0	71	289.31	3	↓ MOL2 SDF SMILES Flexibase

37089050

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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)	2.58	6.87	-55.19	1	5	-1	70	288.302	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.58	7.3	-60.91	2	5	0	71	289.31	3	↓ MOL2 SDF SMILES Flexibase

37089051

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)	2.58	6.89	-55.28	1	5	-1	70	288.302	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.58	7.33	-60.88	2	5	0	71	289.31	3	↓ MOL2 SDF SMILES Flexibase

37089391

Analogs

25578311
25578317
37024065

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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)	2.80	7.44	-9.79	1	4	0	54	284.338	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.80	7.84	-38.22	2	4	1	55	285.346	2	↓ MOL2 SDF SMILES Flexibase

37089392

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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)	2.80	7.43	-9.71	1	4	0	54	284.338	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.80	7.83	-38.13	2	4	1	55	285.346	2	↓ MOL2 SDF SMILES Flexibase

37091518

Analogs

30908577
30908576
30908605
30908604
30908568

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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)	3.76	7.64	-8.06	1	3	0	30	320.234	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.76	8.04	-32.75	2	3	1	31	321.242	2	↓ MOL2 SDF SMILES Flexibase

37091519

Analogs

30908577
30908576
30908605
30908604
30908568

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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)	3.76	7.62	-8.04	1	3	0	30	320.234	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.76	8.03	-32.92	2	3	1	31	321.242	2	↓ MOL2 SDF SMILES Flexibase

37092218

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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	6.64	-8.32	1	4	0	39	289.354	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.10	7.03	-32.92	2	4	1	40	290.362	4	↓ MOL2 SDF SMILES Flexibase

37092219

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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	6.62	-8.31	1	4	0	39	289.354	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.10	7.03	-33.02	2	4	1	40	290.362	4	↓ MOL2 SDF SMILES Flexibase

37105548

Analogs

25567246
25567247

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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	7.89	-6.71	1	3	0	30	387.652	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.26	8.3	-32.43	2	3	1	31	388.66	2	↓ MOL2 SDF SMILES Flexibase

37105549

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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)	4.26	7.91	-6.64	1	3	0	30	387.652	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.26	8.34	-32.4	2	3	1	31	388.66	2	↓ MOL2 SDF SMILES Flexibase

37290167

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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)	2.72	5.56	-10.48	1	4	0	39	275.327	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.72	5.98	-37.06	2	4	1	40	276.335	3	↓ MOL2 SDF SMILES Flexibase

37290168

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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)	2.72	5.58	-10.42	1	4	0	39	275.327	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.72	6.01	-37.06	2	4	1	40	276.335	3	↓ MOL2 SDF SMILES Flexibase

49528429

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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)	3.01	6.26	-8.92	1	4	0	39	271.364	3	↓ MOL2 SDF SMILES Flexibase

49528430

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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)	3.01	6.25	-8.93	1	4	0	39	271.364	3	↓ MOL2 SDF SMILES Flexibase

49542755

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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)	2.09	4.57	-9.71	2	4	0	50	271.364	3	↓ MOL2 SDF SMILES Flexibase

49542756

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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)	2.09	4.57	-9.38	2	4	0	50	271.364	3	↓ MOL2 SDF SMILES Flexibase

49542757

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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)	2.09	4.55	-9.38	2	4	0	50	271.364	3	↓ MOL2 SDF SMILES Flexibase

49542758

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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)	2.09	4.55	-9.68	2	4	0	50	271.364	3	↓ MOL2 SDF SMILES Flexibase

49563122

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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)	3.37	6.24	-8.37	1	4	0	39	336.233	3	↓ MOL2 SDF SMILES Flexibase

49563123

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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)	3.37	6.25	-8.32	1	4	0	39	336.233	3	↓ MOL2 SDF SMILES Flexibase

49564024

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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	5.7	-8.59	1	4	0	39	275.327	3	↓ MOL2 SDF SMILES Flexibase

49564025

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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	5.71	-8.55	1	4	0	39	275.327	3	↓ MOL2 SDF SMILES Flexibase

42098463

Analogs

42098465
37060848
37060847
37060561
37060560

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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)	2.63	7.01	-11.03	1	6	0	76	290.298	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.63	7.43	-41.35	2	6	1	77	291.306	3	↓ MOL2 SDF SMILES Flexibase

42098465

Analogs

37060848
37060847
37060561
37060560
42098463

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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)	2.63	7.03	-10.98	1	6	0	76	290.298	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.63	7.47	-41.34	2	6	1	77	291.306	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 66783
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 = 66783 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=66783&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": "66783"        

    });
</script>

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