ZINC 12

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ZINC Item

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35017353

Analogs

35017355

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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)	4.73	8.3	-47.82	2	3	1	35	369.304	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.73	7.3	-5.79	1	3	0	30	368.296	5	↓ MOL2 SDF SMILES Flexibase

35017355

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35017353

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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)	4.73	8.49	-44	2	3	1	35	369.304	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.73	7.08	-6.38	1	3	0	30	368.296	5	↓ MOL2 SDF SMILES Flexibase

35017364

Analogs

35017366

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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)	4.73	8.41	-37.64	2	3	1	35	369.304	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.73	7.19	-4.81	1	3	0	30	368.296	5	↓ MOL2 SDF SMILES Flexibase

35017366

Analogs

35017364

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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)	4.73	8.48	-34.21	2	3	1	35	369.304	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.73	7.07	-5.2	1	3	0	30	368.296	5	↓ MOL2 SDF SMILES Flexibase

35017452

Analogs

35017454

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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)	4.60	8.41	-44.25	2	3	1	35	324.853	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.60	7.25	-6.09	1	3	0	30	323.845	5	↓ MOL2 SDF SMILES Flexibase

35017454

Analogs

35017452

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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)	4.60	8.22	-47.97	2	3	1	35	324.853	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.60	7.04	-6.56	1	3	0	30	323.845	5	↓ MOL2 SDF SMILES Flexibase

35253527

Analogs

36992205
36992206

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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)	4.78	7.77	-42.43	2	3	1	35	375.695	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.78	6.55	-5.18	1	3	0	30	374.687	4	↓ MOL2 SDF SMILES Flexibase

35253528

Analogs

36992205
36992206

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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)	4.78	7.77	-43.56	2	3	1	35	375.695	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.78	6.58	-5.64	1	3	0	30	374.687	4	↓ MOL2 SDF SMILES Flexibase

20124385

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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)	3.24	6.61	-46.59	2	3	1	35	262.354	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	5.31	-7.52	1	3	0	30	261.346	4	↓ MOL2 SDF SMILES Flexibase

20124386

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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)	3.24	6.6	-46.55	2	3	1	35	262.354	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	5.3	-6.5	1	3	0	30	261.346	4	↓ MOL2 SDF SMILES Flexibase

20124451

Analogs

42880278

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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)	3.62	6.75	-54.67	2	3	1	35	327.223	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	5.33	-7.04	1	3	0	30	326.215	4	↓ MOL2 SDF SMILES Flexibase

20124460

Analogs

41202784

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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)	3.47	7.45	-46.46	2	3	1	35	276.381	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	6.14	-7.77	1	3	0	30	275.373	4	↓ MOL2 SDF SMILES Flexibase

20124461

Analogs

41202784

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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)	3.47	7.43	-46.38	2	3	1	35	276.381	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	6.12	-6.74	1	3	0	30	275.373	4	↓ MOL2 SDF SMILES Flexibase

20124469

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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)	3.49	6.65	-54.53	2	3	1	35	282.772	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.49	5.23	-6.98	1	3	0	30	281.764	4	↓ MOL2 SDF SMILES Flexibase

20124477

Analogs

42880512
42880515

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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)	3.75	7.25	-47.15	2	3	1	35	276.381	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	5.96	-7.46	1	3	0	30	275.373	5	↓ MOL2 SDF SMILES Flexibase

20124478

Analogs

42880512
42880515

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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)	3.75	7.47	-42.5	2	3	1	35	276.381	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	6.28	-5.43	1	3	0	30	275.373	5	↓ MOL2 SDF SMILES Flexibase

36101335

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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	8.13	-44.83	2	5	1	52	378.514	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.23	5.64	-9.33	1	5	0	51	377.506	9	↓ MOL2 SDF SMILES Flexibase

36101337

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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	7.88	-45.39	2	5	1	52	378.514	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.23	5.98	-9.73	1	5	0	51	377.506	9	↓ MOL2 SDF SMILES Flexibase

36101364

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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	7.72	-42.75	2	4	1	43	334.461	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	5.51	-7.41	1	4	0	42	333.453	7	↓ MOL2 SDF SMILES Flexibase

36101366

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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	7.96	-42.8	2	4	1	43	334.461	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	5.7	-8.19	1	4	0	42	333.453	7	↓ MOL2 SDF SMILES Flexibase

36101368

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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)	3.93	9.31	-43.35	2	4	1	43	360.499	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.93	6.8	-7.69	1	4	0	42	359.491	9	↓ MOL2 SDF SMILES Flexibase

36101370

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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)	3.93	9.03	-43.76	2	4	1	43	360.499	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.93	7.15	-7.92	1	4	0	42	359.491	9	↓ MOL2 SDF SMILES Flexibase

36101372

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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	7.18	-37.47	2	4	1	43	320.434	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	4.97	-7.96	1	4	0	42	319.426	6	↓ MOL2 SDF SMILES Flexibase

36101374

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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	6.9	-41.32	2	4	1	43	320.434	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	4.99	-7.74	1	4	0	42	319.426	6	↓ MOL2 SDF SMILES Flexibase

36101376

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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	8.51	-44.76	2	5	1	52	392.541	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.68	6.03	-9.24	1	5	0	51	391.533	9	↓ MOL2 SDF SMILES Flexibase

36101378

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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	8.26	-45.27	2	5	1	52	392.541	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.68	6.36	-9.57	1	5	0	51	391.533	9	↓ MOL2 SDF SMILES Flexibase

36101381

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.14	7.95	-45.55	2	5	1	52	376.498	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	5.46	-9.79	1	5	0	51	375.49	10	↓ MOL2 SDF SMILES Flexibase

36101384

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.14	7.7	-46.05	2	5	1	52	376.498	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	5.8	-10.07	1	5	0	51	375.49	10	↓ MOL2 SDF SMILES Flexibase

36101387

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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)	2.65	7.92	-48.19	2	5	1	52	374.482	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	5.43	-11.82	1	5	0	51	373.474	9	↓ MOL2 SDF SMILES Flexibase

36101388

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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)	2.65	7.67	-48.66	2	5	1	52	374.482	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	5.77	-12.14	1	5	0	51	373.474	9	↓ MOL2 SDF SMILES Flexibase

36103464

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.01	7.05	-45.56	2	5	1	52	364.487	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	4.88	-10.38	1	5	0	51	363.479	9	↓ MOL2 SDF SMILES Flexibase

36103466

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.01	7.33	-45.21	2	5	1	52	364.487	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	5.21	-10.41	1	5	0	51	363.479	9	↓ MOL2 SDF SMILES Flexibase

36103476

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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)	3.39	7.79	-45.34	2	5	1	52	378.514	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	5.63	-10.2	1	5	0	51	377.506	10	↓ MOL2 SDF SMILES Flexibase

36103478

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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)	3.39	8.07	-45.03	2	5	1	52	378.514	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	5.95	-10.14	1	5	0	51	377.506	10	↓ MOL2 SDF SMILES Flexibase

36103488

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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)	3.16	6.86	-42.81	2	4	1	43	320.434	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	4.69	-8.18	1	4	0	42	319.426	7	↓ MOL2 SDF SMILES Flexibase

36103490

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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)	3.16	7.17	-42.4	2	4	1	43	320.434	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	5.05	-8.05	1	4	0	42	319.426	7	↓ MOL2 SDF SMILES Flexibase

36103492

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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	8.2	-43.95	2	4	1	43	346.472	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.71	6.03	-8.18	1	4	0	42	345.464	9	↓ MOL2 SDF SMILES Flexibase

36103494

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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	8.52	-43.7	2	4	1	43	346.472	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.71	6.39	-8.02	1	4	0	42	345.464	9	↓ MOL2 SDF SMILES Flexibase

36103496

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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)	2.43	6.84	-48.87	2	5	1	52	360.455	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	4.68	-12.95	1	5	0	51	359.447	9	↓ MOL2 SDF SMILES Flexibase

36103498

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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)	2.43	7.11	-48.63	2	5	1	52	360.455	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	5	-13.05	1	5	0	51	359.447	9	↓ MOL2 SDF SMILES Flexibase

22778595

Analogs

34992341
34992342
36804184
36804215

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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)	3.98	7.24	-48.95	2	3	1	35	341.25	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.98	5.93	-6.87	1	3	0	30	340.242	4	↓ MOL2 SDF SMILES Flexibase

22778599

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34992341
34992342
36804184
36804215

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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)	3.98	7.23	-48.96	2	3	1	35	341.25	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.98	5.91	-6.15	1	3	0	30	340.242	4	↓ MOL2 SDF SMILES Flexibase

22778613

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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)	3.98	7.2	-39.5	2	3	1	35	341.25	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.98	5.91	-5.44	1	3	0	30	340.242	4	↓ MOL2 SDF SMILES Flexibase

22778618

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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)	3.98	7.2	-39.66	2	3	1	35	341.25	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.98	5.88	-5.32	1	3	0	30	340.242	4	↓ MOL2 SDF SMILES Flexibase

37072812

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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)	4.55	8.29	-41.63	2	3	1	35	304.435	5	↓ MOL2 SDF SMILES Flexibase

37072813

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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)	4.55	8.66	-40.14	2	3	1	35	304.435	5	↓ MOL2 SDF SMILES Flexibase

37072814

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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)	4.55	8.38	-42.47	2	3	1	35	304.435	5	↓ MOL2 SDF SMILES Flexibase

37072815

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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)	4.55	8.41	-39.93	2	3	1	35	304.435	5	↓ MOL2 SDF SMILES Flexibase

37088102

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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	7.04	-49.94	2	5	0	75	305.355	6	↓ MOL2 SDF SMILES Flexibase

37088103

Analogs

13389033
13389031
32900541
32900542

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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	7.04	-50.03	2	5	0	75	305.355	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14952
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 = 14952 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14952&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": "14952"        

    });
</script>

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