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ZINC Item

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35499891

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35499893

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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)	1.41	5.25	-13.53	2	6	0	79	363.483	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	5.73	-35.47	3	6	1	80	364.491	9	↓ MOL2 SDF SMILES Flexibase

35499893

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35499891

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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)	1.41	5.36	-14.84	2	6	0	79	363.483	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	5.83	-36.55	3	6	1	80	364.491	9	↓ MOL2 SDF SMILES Flexibase

35499895

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35499897

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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)	1.94	6.4	-13.03	2	6	0	79	387.505	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	6.88	-35.94	3	6	1	80	388.513	11	↓ MOL2 SDF SMILES Flexibase

35499897

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35499895

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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)	1.94	6.51	-14.31	2	6	0	79	387.505	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	6.98	-37.11	3	6	1	80	388.513	11	↓ MOL2 SDF SMILES Flexibase

52918763

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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)	1.23	7	-34.16	3	3	1	45	188.254	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.23	6.49	-7.1	2	3	0	44	187.246	3	↓ MOL2 SDF SMILES Flexibase

52918767

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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)	1.32	6.81	-30.78	3	3	1	45	202.281	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.32	6.33	-7.42	2	3	0	44	201.273	3	↓ MOL2 SDF SMILES Flexibase

52918813

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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)	2.38	7.81	-29.01	3	3	1	45	230.335	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	7.38	-6.92	2	3	0	44	229.327	4	↓ MOL2 SDF SMILES Flexibase

52918859

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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)	1.89	7.24	-29.94	3	3	1	45	216.308	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	6.93	-7.23	2	3	0	44	215.3	4	↓ MOL2 SDF SMILES Flexibase

52918867

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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)	1.68	7.96	-31.59	3	3	1	45	216.308	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	7.49	-7.72	2	3	0	44	215.3	3	↓ MOL2 SDF SMILES Flexibase

11819995

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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)	2.01	-1.59	-55.81	1	5	1	56	322.454	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.01	-1.33	-114.36	2	5	2	58	323.462	7	↓ MOL2 SDF SMILES Flexibase

62802701

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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)	0.85	7.01	-63.92	3	6	1	91	261.305	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.85	6.62	-13.69	2	6	0	90	260.297	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.85	7.35	-129.52	4	6	2	93	262.313	6	↓ MOL2 SDF SMILES Flexibase

62802708

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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)	0.80	6.64	-62.77	3	6	1	91	261.305	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.80	6.25	-12.39	2	6	0	90	260.297	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.80	6.73	-98.32	4	6	2	93	262.313	6	↓ MOL2 SDF SMILES Flexibase

62802843

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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)	1.29	6.97	-39.44	3	3	1	45	230.335	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.29	6.61	-7.19	2	3	0	44	229.327	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.29	7.49	-107.66	4	3	2	47	231.343	5	↓ MOL2 SDF SMILES Flexibase

62802844

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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)	1.29	7.1	-46.45	3	3	1	45	230.335	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.29	6.87	-5.81	2	3	0	44	229.327	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.29	7.41	-108.96	4	3	2	47	231.343	5	↓ MOL2 SDF SMILES Flexibase

62802879

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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)	1.25	7.69	-49.67	3	6	1	91	275.332	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	7.32	-13.34	2	6	0	90	274.324	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	8.2	-124.2	4	6	2	93	276.34	6	↓ MOL2 SDF SMILES Flexibase

62802880

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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)	1.25	7.81	-59.11	3	6	1	91	275.332	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	7.59	-11.39	2	6	0	90	274.324	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	8.12	-126.51	4	6	2	93	276.34	6	↓ MOL2 SDF SMILES Flexibase

62802933

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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)	1.20	7.25	-47.97	3	6	1	91	275.332	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	6.99	-12.89	2	6	0	90	274.324	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	7.83	-114.81	4	6	2	93	276.34	6	↓ MOL2 SDF SMILES Flexibase

62802934

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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)	1.20	7.39	-54.41	3	6	1	91	275.332	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	7.04	-11.95	2	6	0	90	274.324	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	7.27	-106.12	4	6	2	93	276.34	6	↓ MOL2 SDF SMILES Flexibase

62803083

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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)	1.82	7.78	-39.05	3	3	1	45	244.362	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.82	8.31	-109.07	4	3	2	47	245.37	6	↓ MOL2 SDF SMILES Flexibase

62803084

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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)	1.82	7.91	-46.16	3	3	1	45	244.362	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.82	8.22	-110.17	4	3	2	47	245.37	6	↓ MOL2 SDF SMILES Flexibase

62803113

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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)	1.78	8.5	-49.48	3	6	1	91	289.359	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	9.02	-125.9	4	6	2	93	290.367	7	↓ MOL2 SDF SMILES Flexibase

62803114

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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)	1.78	8.63	-59.09	3	6	1	91	289.359	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	8.93	-127.83	4	6	2	93	290.367	7	↓ MOL2 SDF SMILES Flexibase

62803167

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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)	1.74	8.06	-47.56	3	6	1	91	289.359	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	8.66	-116.3	4	6	2	93	290.367	7	↓ MOL2 SDF SMILES Flexibase

62803168

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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)	1.74	8.2	-54.32	3	6	1	91	289.359	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	8.08	-107.2	4	6	2	93	290.367	7	↓ MOL2 SDF SMILES Flexibase

66066066

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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)	1.27	4.25	-13.69	1	7	0	93	263.253	5	↓ MOL2 SDF SMILES Flexibase

66066067

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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)	1.27	4.22	-14.25	1	7	0	93	263.253	5	↓ MOL2 SDF SMILES Flexibase

66156926

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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)	1.94	4.77	-15.06	1	7	0	93	297.698	5	↓ MOL2 SDF SMILES Flexibase

66156928

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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)	1.94	4.74	-15.48	1	7	0	93	297.698	5	↓ MOL2 SDF SMILES Flexibase

41228984

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41228986
33894795

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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)	1.72	7.32	-34.24	2	3	1	39	217.292	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	6.81	-8.84	1	3	0	38	216.284	4	↓ MOL2 SDF SMILES Flexibase

41228986

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41228984

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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)	1.72	7.31	-34.03	2	3	1	39	217.292	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	6.8	-8.97	1	3	0	38	216.284	4	↓ MOL2 SDF SMILES Flexibase

41228992

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41228993

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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	7.1	-34.3	2	3	1	39	217.292	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	6.59	-9.08	1	3	0	38	216.284	3	↓ MOL2 SDF SMILES Flexibase

41228993

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41228992

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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	7.09	-34.09	2	3	1	39	217.292	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	6.58	-9.13	1	3	0	38	216.284	3	↓ MOL2 SDF SMILES Flexibase

41228997

Analogs

41228999
33867810
33867811

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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	7.14	-35.13	2	3	1	39	217.292	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	6.62	-8.82	1	3	0	38	216.284	3	↓ MOL2 SDF SMILES Flexibase

41228999

Analogs

41228997
33867810
33867811

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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	7.04	-34.64	2	3	1	39	217.292	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	6.53	-8.89	1	3	0	38	216.284	3	↓ MOL2 SDF SMILES Flexibase

41229003

Analogs

41229005
41256326
41256328

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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	7.07	-35.19	2	3	1	39	217.292	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	6.56	-8.85	1	3	0	38	216.284	3	↓ MOL2 SDF SMILES Flexibase

41229005

Analogs

41256326
41256328
41229003

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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	7.1	-34.45	2	3	1	39	217.292	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	6.59	-8.95	1	3	0	38	216.284	3	↓ MOL2 SDF SMILES Flexibase

41231077

Analogs

41231079

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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)	0.84	5.17	-35.53	2	4	1	49	219.264	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	4.66	-10.79	1	4	0	47	218.256	4	↓ MOL2 SDF SMILES Flexibase

41231079

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41231077

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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)	0.84	5.17	-35.9	2	4	1	49	219.264	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	4.66	-10.78	1	4	0	47	218.256	4	↓ MOL2 SDF SMILES Flexibase

37223905

Analogs

43992545
43992547
43992549
43992551
43992762

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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)	0.39	8.24	-108.04	4	3	2	47	231.343	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	7.42	-6.07	2	3	0	44	229.327	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.39	7.73	-49.37	3	3	1	45	230.335	4	↓ MOL2 SDF SMILES Flexibase

37223906

Analogs

43992545
43992547
43992549
43992551
43992762

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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)	0.39	8.43	-111.25	4	3	2	47	231.343	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	7.18	-6.22	2	3	0	44	229.327	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.39	7.74	-47.61	3	3	1	45	230.335	4	↓ MOL2 SDF SMILES Flexibase

37223907

Analogs

43992545
43992547
43992549
43992551
43992762

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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)	0.39	8.44	-111.16	4	3	2	47	231.343	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	7.37	-5.53	2	3	0	44	229.327	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.39	7.74	-47.69	3	3	1	45	230.335	4	↓ MOL2 SDF SMILES Flexibase

37223908

Analogs

43992545
43992547
43992549
43992551
43992762

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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)	0.39	8.25	-108.05	4	3	2	47	231.343	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	7.36	-6.17	2	3	0	44	229.327	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.39	7.74	-49.43	3	3	1	45	230.335	4	↓ MOL2 SDF SMILES Flexibase

37223911

Analogs

43993617
43993619
43993621
43993623
43993715

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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)	0.47	8.01	-104.46	4	3	2	47	245.37	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.47	7.54	-49.51	3	3	1	45	244.362	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.47	7.39	-6.63	2	3	0	44	243.354	4	↓ MOL2 SDF SMILES Flexibase

37223913

Analogs

43993617
43993619
43993621
43993623
43993715

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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)	0.47	8.15	-106.38	4	3	2	47	245.37	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.47	7.68	-47.88	3	3	1	45	244.362	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.47	7.31	-5.94	2	3	0	44	243.354	4	↓ MOL2 SDF SMILES Flexibase

37223915

Analogs

43993617
43993619
43993621
43993623
43993715

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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)	0.47	8.17	-106.26	4	3	2	47	245.37	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.47	7.69	-47.57	3	3	1	45	244.362	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.47	7.12	-6.77	2	3	0	44	243.354	4	↓ MOL2 SDF SMILES Flexibase

37223916

Analogs

43993617
43993619
43993621
43993623
43993715

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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)	0.47	8	-104.5	4	3	2	47	245.37	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.47	7.53	-49.51	3	3	1	45	244.362	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.47	7.21	-6.52	2	3	0	44	243.354	4	↓ MOL2 SDF SMILES Flexibase

37223973

Analogs

42910171
42910175
42910179
42910183

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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)	1.53	9.18	-104.87	4	3	2	47	273.424	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	8.45	-6.14	2	3	0	44	271.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	8.58	-49.38	3	3	1	45	272.416	5	↓ MOL2 SDF SMILES Flexibase

37223974

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)	1.53	9.38	-105.04	4	3	2	47	273.424	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	8.37	-5.4	2	3	0	44	271.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	8.73	-48.03	3	3	1	45	272.416	5	↓ MOL2 SDF SMILES Flexibase

37223975

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)	1.53	9.35	-106.07	4	3	2	47	273.424	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	8.18	-6.26	2	3	0	44	271.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	8.74	-47.97	3	3	1	45	272.416	5	↓ MOL2 SDF SMILES Flexibase

37223976

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)	1.53	9.19	-105.07	4	3	2	47	273.424	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	8.26	-5.99	2	3	0	44	271.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	8.57	-49.45	3	3	1	45	272.416	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 18007
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 = 18007 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=18007&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": "18007"        

    });
</script>

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