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ZINC Item

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36096825

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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)	4.07	11.25	-44.51	2	3	1	34	362.493	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.07	8.65	-7.59	1	3	0	33	361.485	10	↓ MOL2 SDF SMILES Flexibase

36096828

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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)	4.07	11.54	-37.23	2	3	1	34	362.493	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.07	9.12	-8.26	1	3	0	33	361.485	10	↓ MOL2 SDF SMILES Flexibase

36098258

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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)	4.11	9.99	-42.18	2	4	1	43	392.519	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.11	8.34	-9.72	1	4	0	42	391.511	11	↓ MOL2 SDF SMILES Flexibase

36098259

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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)	4.11	10.83	-38.84	2	4	1	43	392.519	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.11	8.67	-8.58	1	4	0	42	391.511	11	↓ MOL2 SDF SMILES Flexibase

36098514

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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)	4.27	10.61	-51.29	2	4	1	43	410.509	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.27	8.52	-10.85	1	4	0	42	409.501	11	↓ MOL2 SDF SMILES Flexibase

36098516

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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)	4.27	10.87	-47.35	2	4	1	43	410.509	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.27	8.55	-11.44	1	4	0	42	409.501	11	↓ MOL2 SDF SMILES Flexibase

36098982

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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)	5.06	12.23	-41.72	2	3	1	34	408.537	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.06	10.76	-7.66	1	3	0	33	407.529	10	↓ MOL2 SDF SMILES Flexibase

36098984

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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)	5.06	12.85	-46.26	2	3	1	34	408.537	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.06	10.9	-7.44	1	3	0	33	407.529	10	↓ MOL2 SDF SMILES Flexibase

36101732

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44834558
44834561

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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)	4.52	11.37	-41.52	2	3	1	34	376.52	10	↓ MOL2 SDF SMILES Flexibase

36101735

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44834558
44834561

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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)	4.52	12.21	-37.35	2	3	1	34	376.52	10	↓ MOL2 SDF SMILES Flexibase

36101950

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37847346
37847347

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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)	4.69	11.44	-46.81	2	3	1	34	394.51	10	↓ MOL2 SDF SMILES Flexibase

36101952

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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)	4.69	12.28	-42.05	2	3	1	34	394.51	10	↓ MOL2 SDF SMILES Flexibase

36102155

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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)	4.13	9.99	-44.09	2	4	1	43	392.519	11	↓ MOL2 SDF SMILES Flexibase

36102157

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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)	4.13	10.84	-40.32	2	4	1	43	392.519	11	↓ MOL2 SDF SMILES Flexibase

36102356

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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)	4.29	11.14	-49.6	2	4	1	43	410.509	11	↓ MOL2 SDF SMILES Flexibase

36102358

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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)	4.29	10.9	-45.02	2	4	1	43	410.509	11	↓ MOL2 SDF SMILES Flexibase

36102507

Analogs

37847346
37847347

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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)	4.24	11.4	-43.06	2	3	1	34	380.483	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.24	8.71	-7.78	1	3	0	33	379.475	10	↓ MOL2 SDF SMILES Flexibase

36102509

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37847346
37847347

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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)	4.24	11.65	-42.66	2	3	1	34	380.483	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.24	9.41	-7.72	1	3	0	33	379.475	10	↓ MOL2 SDF SMILES Flexibase

36102599

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37847346
37847347

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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)	4.40	11.65	-53.18	2	3	1	34	398.473	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.40	9.74	-8.25	1	3	0	33	397.465	10	↓ MOL2 SDF SMILES Flexibase

36102601

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37847346
37847347

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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)	4.40	11.68	-48.26	2	3	1	34	398.473	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.40	9.55	-9.39	1	3	0	33	397.465	10	↓ MOL2 SDF SMILES Flexibase

36102626

Analogs

37849173
37849174

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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)	4.35	11.66	-47.67	2	3	1	34	398.473	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.35	9.45	-11.04	1	3	0	33	397.465	10	↓ MOL2 SDF SMILES Flexibase

36102628

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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)	4.35	11.89	-47.79	2	3	1	34	398.473	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.35	9.3	-7.63	1	3	0	33	397.465	10	↓ MOL2 SDF SMILES Flexibase

36102753

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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)	4.08	11.21	-38.91	2	4	1	43	392.519	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.08	8.59	-8.9	1	4	0	42	391.511	11	↓ MOL2 SDF SMILES Flexibase

36102757

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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)	4.08	10.98	-38.78	2	4	1	43	392.519	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.08	8.6	-8.76	1	4	0	42	391.511	11	↓ MOL2 SDF SMILES Flexibase

36102921

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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)	4.25	11.28	-44.19	2	4	1	43	410.509	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.25	9.04	-9.16	1	4	0	42	409.501	11	↓ MOL2 SDF SMILES Flexibase

36102923

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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)	4.25	11.05	-44.14	2	4	1	43	410.509	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.25	8.75	-8.83	1	4	0	42	409.501	11	↓ MOL2 SDF SMILES Flexibase

36103012

Analogs

37849173
37849174

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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)	4.19	11.77	-36.92	2	3	1	34	380.483	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.19	9.67	-10.26	1	3	0	33	379.475	10	↓ MOL2 SDF SMILES Flexibase

36103014

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37849173
37849174

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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)	4.19	11.58	-42.41	2	3	1	34	380.483	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.19	9.36	-10.04	1	3	0	33	379.475	10	↓ MOL2 SDF SMILES Flexibase

36103630

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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)	3.89	10.16	-36.59	2	5	1	52	422.545	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.89	9.34	-9.68	1	5	0	51	421.537	12	↓ MOL2 SDF SMILES Flexibase

36103632

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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)	3.89	11.57	-36.31	2	5	1	52	422.545	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.89	10.14	-9.56	1	5	0	51	421.537	12	↓ MOL2 SDF SMILES Flexibase

36103761

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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)	4.06	10.23	-41.01	2	5	1	52	440.535	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.06	9.41	-10.52	1	5	0	51	439.527	12	↓ MOL2 SDF SMILES Flexibase

36103763

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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)	4.06	11.64	-41.14	2	5	1	52	440.535	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.06	10.21	-10.47	1	5	0	51	439.527	12	↓ MOL2 SDF SMILES Flexibase

36103953

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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)	5.06	12.41	-51.15	2	3	1	34	408.537	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.06	11.8	-8.79	1	3	0	33	407.529	10	↓ MOL2 SDF SMILES Flexibase

36103955

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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)	5.06	12.24	-50	2	3	1	34	408.537	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.06	10.24	-9.79	1	3	0	33	407.529	10	↓ MOL2 SDF SMILES Flexibase

36104079

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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)	4.33	11.84	-42.13	2	3	1	34	398.473	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.33	9.08	-8.32	1	3	0	33	397.465	10	↓ MOL2 SDF SMILES Flexibase

36104081

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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)	4.33	11.65	-47.72	2	3	1	34	398.473	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.33	8.97	-9.14	1	3	0	33	397.465	10	↓ MOL2 SDF SMILES Flexibase

36104190

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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)	4.49	11.73	-53.54	2	3	1	34	416.463	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.49	9.64	-7.63	1	3	0	33	415.455	10	↓ MOL2 SDF SMILES Flexibase

36104192

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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)	4.49	11.13	-49.62	2	3	1	34	416.463	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.49	9.36	-7.57	1	3	0	33	415.455	10	↓ MOL2 SDF SMILES Flexibase

36104282

Analogs

37863337
37863338

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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	10.75	-47.42	2	3	1	34	380.483	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	9.11	-9.42	1	3	0	33	379.475	10	↓ MOL2 SDF SMILES Flexibase

36104284

Analogs

37863337
37863338

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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	11.6	-40.44	2	3	1	34	380.483	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	9.44	-7.19	1	3	0	33	379.475	10	↓ MOL2 SDF SMILES Flexibase

36104415

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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)	4.47	12.4	-40.23	2	3	1	34	376.52	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.47	10.69	-7.01	1	3	0	33	375.512	10	↓ MOL2 SDF SMILES Flexibase

36104416

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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)	4.47	12.16	-40.03	2	3	1	34	376.52	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.47	10.24	-6.89	1	3	0	33	375.512	10	↓ MOL2 SDF SMILES Flexibase

36104664

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)	4.64	12.51	-46.15	2	3	1	34	394.51	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.64	11.02	-8.88	1	3	0	33	393.502	10	↓ MOL2 SDF SMILES Flexibase

36104666

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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)	4.64	12.23	-45.68	2	3	1	34	394.51	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.64	10.47	-7.51	1	3	0	33	393.502	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 44911
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 = 44911 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=44911&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": "44911"        

    });
</script>

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