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ZINC Item

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20119197

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)	1.57	4.37	-17.79	1	7	0	76	395.488	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	4.78	-35.5	2	7	1	77	396.496	5	↓ MOL2 SDF SMILES Flexibase

71551658

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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	8.17	-18.02	0	5	0	49	283.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	8.25	-35.56	1	5	1	50	284.368	3	↓ MOL2 SDF SMILES Flexibase

11535679

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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)	1.02	4	-11.37	0	3	0	35	168.221	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.02	4.42	-31.09	1	3	1	36	169.229	1	↓ MOL2 SDF SMILES Flexibase

11535680

Analogs

6293477

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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)	2.26	-1.33	-54.41	0	4	-1	58	245.283	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	-1.14	-38.52	1	4	0	59	246.291	2	↓ MOL2 SDF SMILES Flexibase

11535688

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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)	0.63	-4.08	-16.01	2	4	0	61	203.654	1	↓ MOL2 SDF SMILES Flexibase

11819438

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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)	3.97	-2.08	-14.78	1	6	0	69	392.532	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.97	-1.88	-32.25	2	6	1	70	393.54	5	↓ MOL2 SDF SMILES Flexibase

11820088

Analogs

11820089

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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)	2.69	-4.53	-52.72	3	7	1	80	414.555	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	-4.33	-91.11	4	7	2	82	415.563	8	↓ MOL2 SDF SMILES Flexibase

11820089

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11820088

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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)	2.69	-4.59	-48.57	3	7	1	80	414.555	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	-4.39	-92.65	4	7	2	82	415.563	8	↓ MOL2 SDF SMILES Flexibase

11820335

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11820336

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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)	2.50	-3.19	-17.89	1	6	0	67	418.95	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	-2.99	-43.39	2	6	1	68	419.958	6	↓ MOL2 SDF SMILES Flexibase

11820336

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11820335

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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)	2.50	-3.19	-18.26	1	6	0	67	418.95	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	-3	-43.34	2	6	1	68	419.958	6	↓ MOL2 SDF SMILES Flexibase

36634770

Analogs

38735958
4249045

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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)	1.98	7.67	-27.65	1	5	0	56	315.398	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.98	8.1	-39.94	2	5	1	57	316.406	3	↓ MOL2 SDF SMILES Flexibase

36634771

Analogs

38735958
4249045

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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)	1.98	7.65	-28.12	1	5	0	56	315.398	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.98	8.1	-40.43	2	5	1	57	316.406	3	↓ MOL2 SDF SMILES Flexibase

36634772

Analogs

10251462
10250679

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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)	4.72	12.84	-33.46	1	5	0	64	425.513	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.72	13.27	-36.05	2	5	1	65	426.521	5	↓ MOL2 SDF SMILES Flexibase

36634777

Analogs

38735958
5083876
5083951
5083949

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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	7.65	-24.7	1	5	0	56	315.398	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	8.09	-38.16	2	5	1	57	316.406	3	↓ MOL2 SDF SMILES Flexibase

36634778

Analogs

38735958
5083876
5083951
5083949

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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	7.64	-19.64	1	5	0	56	315.398	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	8.08	-36.71	2	5	1	57	316.406	3	↓ MOL2 SDF SMILES Flexibase

36634779

Analogs

10251462

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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)	4.75	12.84	-28.44	1	5	0	64	425.513	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.75	13.28	-41.82	2	5	1	65	426.521	5	↓ MOL2 SDF SMILES Flexibase

13409548

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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)	1.15	1.45	-14.26	1	3	0	38	190.655	1	↓ MOL2 SDF SMILES Flexibase

23368726

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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)	2.60	9.17	-51.18	2	6	1	55	381.529	5	↓ MOL2 SDF SMILES Flexibase

15938174

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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)	2.60	7.14	-16.26	1	3	0	34	241.319	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	7.61	-31.5	2	3	1	35	242.327	1	↓ MOL2 SDF SMILES Flexibase

64977916

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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)	4.21	11.07	-19.39	1	6	0	73	450.951	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.21	11.39	-39.62	2	6	1	74	451.959	5	↓ MOL2 SDF SMILES Flexibase

64977917

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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)	3.03	10.06	-16.83	1	5	0	71	360.442	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.03	10.68	-38.19	2	5	1	72	361.45	4	↓ MOL2 SDF SMILES Flexibase

64977918

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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)	2.88	7.9	-19.84	1	8	0	94	498.63	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.88	8.51	-41.32	2	8	1	95	499.638	6	↓ MOL2 SDF SMILES Flexibase

64977919

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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)	3.95	10.34	-18.41	1	7	0	84	496.658	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.95	10.95	-39.5	2	7	1	86	497.666	6	↓ MOL2 SDF SMILES Flexibase

64977920

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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)	2.70	7.77	-13.42	1	5	0	60	343.383	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	7.77	-35.19	2	5	1	61	344.391	4	↓ MOL2 SDF SMILES Flexibase

64977921

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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)	3.21	8.22	-13.12	1	5	0	60	359.838	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	8.22	-34.58	2	5	1	61	360.846	4	↓ MOL2 SDF SMILES Flexibase

55037061

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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)	-0.23	5.54	-55.56	2	7	-1	99	331.377	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.23	5.99	-67.79	3	7	0	100	332.385	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.23	4	-40.39	4	7	1	97	333.393	6	↓ MOL2 SDF SMILES Flexibase

55042258

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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)	2.33	11.71	-75.93	0	7	-1	89	368.394	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.95	10.16	-82.28	2	7	1	93	370.41	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.95	9.7	-43.36	1	7	0	91	369.402	5	↓ MOL2 SDF SMILES Flexibase

55073683

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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	6.18	-22.92	2	7	0	85	360.439	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	6.63	-42.62	3	7	1	87	361.447	7	↓ MOL2 SDF SMILES Flexibase

55118801

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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)	2.11	7.95	-42.61	2	5	1	51	323.486	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	8.4	-81.01	3	5	2	53	324.494	5	↓ MOL2 SDF SMILES Flexibase

65501670

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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)	2.09	6.01	-15.23	1	5	0	56	335.454	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	6.47	-34.91	2	5	1	57	336.462	4	↓ MOL2 SDF SMILES Flexibase

65501677

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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)	2.09	6	-15.68	1	5	0	56	335.454	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	6.45	-34.52	2	5	1	57	336.462	4	↓ MOL2 SDF SMILES Flexibase

55153604

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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)	2.45	8.84	-15.14	1	4	0	47	351.472	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	9.29	-35.94	2	4	1	48	352.48	7	↓ MOL2 SDF SMILES Flexibase

55154181

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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)	1.21	7.32	-48.72	2	5	1	52	290.416	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.21	5.94	-14.41	1	5	0	48	289.408	6	↓ MOL2 SDF SMILES Flexibase

65527209

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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)	2.32	9.67	-50.55	2	5	1	51	357.503	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.32	7.43	-14.63	1	5	0	50	356.495	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	10.12	-81.82	3	5	2	53	358.511	5	↓ MOL2 SDF SMILES Flexibase

65528060

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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)	1.70	7.56	-22.79	1	6	0	64	327.413	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.70	8.02	-45.44	2	6	1	65	328.421	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.70	8.06	-37.05	2	6	1	65	328.421	4	↓ MOL2 SDF SMILES Flexibase

55576232

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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)	0.55	4.15	-17.62	1	6	0	73	327.46	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.55	4.6	-38.58	2	6	1	74	328.468	5	↓ MOL2 SDF SMILES Flexibase

69739409

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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)	1.79	8.44	-23.06	1	7	0	89	344.396	5	↓ MOL2 SDF SMILES Flexibase

67433044

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Type pH range	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)	4.06	-55.75	4	6	1	83	291.404	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.51	-89.71	5	6	2	85	292.412	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.86	-167.95	6	6	3	86	293.42	5	↓ MOL2 SDF SMILES Flexibase

48984971

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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)	3.11	10.34	-21.49	1	6	0	65	393.468	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.11	10.78	-43.06	2	6	1	67	394.476	3	↓ MOL2 SDF SMILES Flexibase

48984976

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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)	3.11	9.53	-15.91	1	6	0	65	393.468	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.11	9.97	-34.54	2	6	1	67	394.476	3	↓ MOL2 SDF SMILES Flexibase

48984981

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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)	3.11	9.42	-15.77	1	6	0	65	393.468	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.11	9.86	-35.03	2	6	1	67	394.476	3	↓ MOL2 SDF SMILES Flexibase

48984986

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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)	3.11	10.44	-21.63	1	6	0	65	393.468	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.11	10.88	-43.07	2	6	1	67	394.476	3	↓ MOL2 SDF SMILES Flexibase

48984991

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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)	2.81	9.34	-32.42	1	7	0	86	404.451	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.81	9.78	-43.44	2	7	1	87	405.459	4	↓ MOL2 SDF SMILES Flexibase

49342692

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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)	3.45	11.01	-29.05	1	7	0	82	463.588	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.45	11.45	-41.87	2	7	1	83	464.596	7	↓ MOL2 SDF SMILES Flexibase

49426790

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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)	3.27	13.4	-34.21	1	7	0	82	457.559	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.27	13.84	-47.47	2	7	1	83	458.567	7	↓ MOL2 SDF SMILES Flexibase

49427296

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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)	3.33	12.7	-35.05	1	8	0	91	487.585	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.33	13.14	-48.45	2	8	1	92	488.593	8	↓ MOL2 SDF SMILES Flexibase

49428262

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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)	3.71	13.64	-34.87	1	8	0	91	501.612	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.71	14.08	-48.23	2	8	1	92	502.62	9	↓ MOL2 SDF SMILES Flexibase

38735411

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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)	3.95	11.42	-21.28	1	4	0	47	381.526	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.95	11.86	-35.59	2	4	1	48	382.534	6	↓ MOL2 SDF SMILES Flexibase

38735415

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5083535
5083948

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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)	4.59	12.26	-24.22	1	4	0	47	385.492	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.59	12.7	-37.95	2	4	1	48	386.5	4	↓ MOL2 SDF SMILES Flexibase

38735417

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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)	4.03	9.96	-22.36	1	5	0	56	377.469	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.03	10.4	-36.52	2	5	1	57	378.477	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 22744
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 = 22744 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=22744&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": "22744"        

    });
</script>

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