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ZINC Item

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52893566

Analogs

23644783

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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)	3.50	10.72	-13.47	1	5	0	52	366.918	8	↓ MOL2 SDF SMILES Flexibase

53494765

Analogs

23644783

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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)	4.00	11.48	-13.36	1	5	0	52	380.945	9	↓ MOL2 SDF SMILES Flexibase

53565638

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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)	3.12	9.87	-14.01	1	5	0	52	352.891	7	↓ MOL2 SDF SMILES Flexibase

22697041

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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)	0.59	3.37	-18.1	3	9	0	110	393.469	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.31	3.21	-51.88	2	9	-1	107	392.461	10	↓ MOL2 SDF SMILES Flexibase

22762324

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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	7.28	-15.67	2	6	0	72	330.413	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	7.12	-48.34	1	6	-1	69	329.405	7	↓ MOL2 SDF SMILES Flexibase

22762328

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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)	1.55	7.7	-14.91	2	5	0	63	300.387	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	7.54	-49.34	1	5	-1	60	299.379	5	↓ MOL2 SDF SMILES Flexibase

22993188

Analogs

25051469

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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)	4.81	11.93	-15.36	2	6	0	72	418.607	13	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.54	11.78	-47.91	1	6	-1	69	417.599	13	↓ MOL2 SDF SMILES Flexibase

23028461

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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)	1.75	6.77	-12.54	2	6	0	72	320.418	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	6.88	-47.58	1	6	-1	69	319.41	7	↓ MOL2 SDF SMILES Flexibase

57981994

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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)	2.76	9.53	-12.25	2	6	0	72	376.526	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.49	9.62	-48.65	1	6	-1	69	375.518	10	↓ MOL2 SDF SMILES Flexibase

58340569

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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)	2.92	11.83	-13.8	0	5	0	43	366.918	7	↓ MOL2 SDF SMILES Flexibase

58347643

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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)	4.05	11.17	-12.56	1	5	0	52	420.888	9	↓ MOL2 SDF SMILES Flexibase

59815785

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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)	1.47	7.15	-46.95	1	5	-1	74	234.26	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.20	7.23	-89.72	0	5	-2	71	233.252	2	↓ MOL2 SDF SMILES Flexibase

59815827

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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)	1.45	7.19	-52.7	1	5	-1	74	234.26	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	7.28	-94.22	0	5	-2	71	233.252	2	↓ MOL2 SDF SMILES Flexibase

14229701

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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	10.18	-40.79	2	6	1	56	348.496	6	↓ MOL2 SDF SMILES Flexibase

14231787

Analogs

57099852

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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)	1.62	10.85	-20.51	0	6	0	74	374.901	8	↓ MOL2 SDF SMILES Flexibase

2790881

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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)	2.79	7.36	-12.2	1	4	0	43	307.272	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.52	7.45	-46.08	0	4	-1	40	306.264	4	↓ MOL2 SDF SMILES Flexibase

14242257

Analogs

14242258

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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)	3.68	13.02	-40.67	1	7	1	65	454.686	11	↓ MOL2 SDF SMILES Flexibase

14242258

Analogs

14242257

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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)	3.68	12.29	-38.05	1	7	1	65	454.686	11	↓ MOL2 SDF SMILES Flexibase

2791954

Analogs

2792737
2790852

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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)	3.05	7.97	-13.84	1	5	0	52	365.352	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.77	7.81	-46.27	0	5	-1	49	364.344	8	↓ MOL2 SDF SMILES Flexibase

2792275

Analogs

2793083
2790852
2790927

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.91	9.13	-13.55	1	4	0	43	349.353	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.64	8.98	-47.56	0	4	-1	40	348.345	6	↓ MOL2 SDF SMILES Flexibase

2792696

Analogs

2790852
2790927

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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)	4.23	9.69	-12.47	1	4	0	43	349.353	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.96	9.53	-45.22	0	4	-1	40	348.345	7	↓ MOL2 SDF SMILES Flexibase

2792699

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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)	3.17	8.17	-12.94	1	4	0	43	321.299	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.90	8.01	-44.97	0	4	-1	40	320.291	5	↓ MOL2 SDF SMILES Flexibase

2792737

Analogs

2790852
2791954

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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)	3.42	8.94	-13.82	1	5	0	52	379.379	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.15	8.78	-46.37	0	5	-1	49	378.371	9	↓ MOL2 SDF SMILES Flexibase

2793129

Analogs

8477911

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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)	2.77	8.64	-14.79	1	6	0	61	373.425	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	8.48	-47.85	0	6	-1	58	372.417	10	↓ MOL2 SDF SMILES Flexibase

4736539

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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)	2.42	7.66	-9.9	1	3	0	34	237.303	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.14	7.93	-50.26	0	3	-1	31	236.295	2	↓ MOL2 SDF SMILES Flexibase

16874629

Analogs

7141841
8147938

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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)	2.04	10.28	-42.21	2	6	1	56	352.459	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	7.85	-20.55	1	6	0	55	351.451	6	↓ MOL2 SDF SMILES Flexibase

68960270

Analogs

7141898

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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)	2.14	9.82	-43.66	2	7	1	66	398.94	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.14	7.37	-19.74	1	7	0	64	397.932	9	↓ MOL2 SDF SMILES Flexibase

68960327

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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	8.13	-46.54	3	7	1	76	384.913	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	7.39	-39.19	2	7	0	73	383.905	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	5.12	-47.39	1	7	-1	72	382.897	9	↓ MOL2 SDF SMILES Flexibase

69234960

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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)	3.85	10.69	-8.83	1	3	0	34	275.421	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.58	10.53	-47.24	0	3	-1	31	274.413	5	↓ MOL2 SDF SMILES Flexibase

69234961

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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)	3.85	10.7	-9.09	1	3	0	34	275.421	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.58	10.54	-47.29	0	3	-1	31	274.413	5	↓ MOL2 SDF SMILES Flexibase

63729059

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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)	3.17	12.22	-14.67	0	6	0	53	372.542	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	12.34	-34.57	1	6	0	54	373.55	9	↓ MOL2 SDF SMILES Flexibase

63729236

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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)	3.53	8.63	-13.57	1	5	0	61	356.282	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.25	8.21	-45.85	0	5	-1	58	355.274	6	↓ MOL2 SDF SMILES Flexibase

63729350

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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)	3.00	8.27	-14.69	1	5	0	61	366.288	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	7.9	-48.84	0	5	-1	58	365.28	6	↓ MOL2 SDF SMILES Flexibase

63729410

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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)	3.54	13.04	-14.33	0	6	0	53	386.569	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	13.11	-34.59	1	6	0	54	387.577	10	↓ MOL2 SDF SMILES Flexibase

63730489

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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	8.84	-37.62	2	6	1	57	323.442	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	6.51	-11.96	1	6	0	55	322.434	7	↓ MOL2 SDF SMILES Flexibase

63730646

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.38	13.5	-35.21	1	5	1	30	348.54	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	11.18	-10.67	0	5	0	29	347.532	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.38	13.57	-44	2	5	0	32	349.548	8	↓ MOL2 SDF SMILES Flexibase

63730680

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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)	3.41	12.5	-37.5	1	5	1	36	369.942	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	10.01	-11.83	0	5	0	35	368.934	9	↓ MOL2 SDF SMILES Flexibase

63730722

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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)	3.15	12.16	-35.76	1	4	1	27	311.862	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	9.68	-12.43	0	4	0	26	310.854	5	↓ MOL2 SDF SMILES Flexibase

63730733

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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)	2.64	11.64	-36.1	1	4	1	27	295.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	9.15	-13.58	0	4	0	26	294.399	5	↓ MOL2 SDF SMILES Flexibase

63730767

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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)	3.12	10.05	-37.51	2	5	1	47	327.861	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.12	7.71	-10.63	1	5	0	46	326.853	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.85	9.43	-33.81	1	5	0	44	326.853	6	↓ MOL2 SDF SMILES Flexibase

55452011

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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)	3.46	11.81	-16.41	1	6	0	61	382.917	9	↓ MOL2 SDF SMILES Flexibase

49281438

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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)	1.56	8.38	-35.37	2	5	1	47	279.389	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	6.05	-11.06	1	5	0	46	278.381	6	↓ MOL2 SDF SMILES Flexibase

49281457

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5067310

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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)	3.23	11.24	-37.82	2	4	1	38	291.444	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.96	10.51	-33.6	1	4	0	35	290.436	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.23	8.9	-9.18	1	4	0	37	290.436	6	↓ MOL2 SDF SMILES Flexibase

49281526

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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)	2.01	9.29	-37.83	2	5	1	47	293.416	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.74	8.99	-37.32	1	5	0	44	292.408	6	↓ MOL2 SDF SMILES Flexibase

49281541

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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)	2.24	8.91	-37.36	2	5	1	47	313.834	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.97	5.77	-41.06	0	5	-1	43	311.818	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	6.57	-10.58	1	5	0	46	312.826	6	↓ MOL2 SDF SMILES Flexibase

49320207

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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)	1.83	9.01	-39.64	2	5	1	47	293.416	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	6.68	-11.03	1	5	0	46	292.408	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	8.28	-35.68	1	5	0	44	292.408	7	↓ MOL2 SDF SMILES Flexibase

41677678

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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)	2.29	7.52	-10.65	1	4	0	43	263.366	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	7.54	-47.81	0	4	-1	40	262.358	5	↓ MOL2 SDF SMILES Flexibase

41677681

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17791123

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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)	2.29	7.54	-10.65	1	4	0	43	263.366	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	7.79	-49.96	0	4	-1	40	262.358	5	↓ MOL2 SDF SMILES Flexibase

41677726

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2866291

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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)	2.13	10.26	-47.4	2	4	1	38	277.417	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.86	10.38	-66.7	1	4	0	35	276.409	6	↓ MOL2 SDF SMILES Flexibase

41677759

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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)	2.81	11.45	-46.19	2	4	1	38	305.471	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	11.57	-64.84	1	4	0	35	304.463	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 24366
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 = 24366 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=24366&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": "24366"        

    });
</script>

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