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ZINC Item

Suppliers, Protomers, & Similar Substances

35016703

Analogs

35016705
35016707
35016709

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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	8.47	-48.93	2	2	1	26	264.364	5	↓ MOL2 SDF SMILES Flexibase

35016705

Analogs

35016707
35016709
35016703

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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	8.48	-48.82	2	2	1	26	264.364	5	↓ MOL2 SDF SMILES Flexibase

35016707

Analogs

35016709
35016703
35016705

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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	8.48	-48.85	2	2	1	26	264.364	5	↓ MOL2 SDF SMILES Flexibase

35016709

Analogs

35016703
35016705
35016707

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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	8.48	-48.92	2	2	1	26	264.364	5	↓ MOL2 SDF SMILES Flexibase

20122843

Analogs

45628673
45628674
45628682
45628683
45628888

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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)	2.94	7.68	-50.4	2	3	1	35	262.373	6	↓ MOL2 SDF SMILES Flexibase

20122844

Analogs

45628673
45628674
45628682
45628683
45628888

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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)	2.94	7.69	-50.39	2	3	1	35	262.373	6	↓ MOL2 SDF SMILES Flexibase

20128665

Analogs

45630668
45630670

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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	10.5	-117.07	3	2	2	21	260.425	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	8.34	-41.37	2	2	1	20	259.417	6	↓ MOL2 SDF SMILES Flexibase

20128666

Analogs

45630668
45630670

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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	11.03	-114.49	3	2	2	21	260.425	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	10.07	-35.58	2	2	1	20	259.417	6	↓ MOL2 SDF SMILES Flexibase

20129442

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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)	3.51	10.59	-127.85	3	2	2	21	260.425	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.51	9.39	-39.6	2	2	1	16	259.417	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	9.1	-37.74	2	2	1	20	259.417	6	↓ MOL2 SDF SMILES Flexibase

20129443

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)	3.51	10.59	-127.6	3	2	2	21	260.425	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.51	9.41	-34.34	2	2	1	16	259.417	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	9.09	-37.93	2	2	1	20	259.417	6	↓ MOL2 SDF SMILES Flexibase

20129444

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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)	3.51	10.64	-120.22	3	2	2	21	260.425	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.51	9.4	-36.02	2	2	1	16	259.417	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	8.26	-43.27	2	2	1	20	259.417	6	↓ MOL2 SDF SMILES Flexibase

20129445

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)	3.51	10.57	-127.92	3	2	2	21	260.425	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.51	9.36	-34.47	2	2	1	16	259.417	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	9.1	-37.71	2	2	1	20	259.417	6	↓ MOL2 SDF SMILES Flexibase

19988243

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)	3.86	8.12	-44.1	2	2	1	26	268.327	6	↓ MOL2 SDF SMILES Flexibase

19988247

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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)	3.86	8.14	-44.06	2	2	1	26	268.327	6	↓ MOL2 SDF SMILES Flexibase

20000470

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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	9.28	-44.04	2	1	1	17	234.338	4	↓ MOL2 SDF SMILES Flexibase

20000473

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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	9.27	-46.5	2	1	1	17	234.338	4	↓ MOL2 SDF SMILES Flexibase

20000476

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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	9.27	-46.48	2	1	1	17	234.338	4	↓ MOL2 SDF SMILES Flexibase

20000480

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)	4.00	9.26	-44.09	2	1	1	17	234.338	4	↓ MOL2 SDF SMILES Flexibase

37089650

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)	4.00	8.62	-40.46	2	2	1	26	264.364	5	↓ MOL2 SDF SMILES Flexibase

37089651

Analogs

46402869
46402870
46402871
46402872

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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	8.59	-40.35	2	2	1	26	264.364	5	↓ MOL2 SDF SMILES Flexibase

37089652

Analogs

46402869
46402870
46402871
46402872

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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	8.61	-40.46	2	2	1	26	264.364	5	↓ MOL2 SDF SMILES Flexibase

37089653

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)	4.00	8.6	-40.33	2	2	1	26	264.364	5	↓ MOL2 SDF SMILES Flexibase

37107625

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)	5.61	11.43	-36.78	2	1	1	17	272.456	7	↓ MOL2 SDF SMILES Flexibase

37107626

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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)	5.61	11.31	-37.58	2	1	1	17	272.456	7	↓ MOL2 SDF SMILES Flexibase

37107627

Analogs

6007940

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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)	5.61	11.46	-37.14	2	1	1	17	272.456	7	↓ MOL2 SDF SMILES Flexibase

37107628

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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)	5.61	11.23	-37.28	2	1	1	17	272.456	7	↓ MOL2 SDF SMILES Flexibase

62999692

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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)	2.85	6.02	-39.54	3	2	1	37	232.347	5	↓ MOL2 SDF SMILES Flexibase

62999693

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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)	2.85	6.02	-39.5	3	2	1	37	232.347	5	↓ MOL2 SDF SMILES Flexibase

62999694

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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)	2.85	6.02	-39.51	3	2	1	37	232.347	5	↓ MOL2 SDF SMILES Flexibase

62999695

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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)	2.85	6.02	-39.54	3	2	1	37	232.347	5	↓ MOL2 SDF SMILES Flexibase

55018877

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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	9.5	-47.31	2	2	1	40	241.358	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	8.32	-5.75	1	2	0	36	240.35	5	↓ MOL2 SDF SMILES Flexibase

55018880

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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	9.51	-46.59	2	2	1	40	241.358	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	8.3	-5.34	1	2	0	36	240.35	5	↓ MOL2 SDF SMILES Flexibase

55018883

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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	9.51	-46.79	2	2	1	40	241.358	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	8.25	-6.02	1	2	0	36	240.35	5	↓ MOL2 SDF SMILES Flexibase

55018884

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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	9.5	-47.11	2	2	1	40	241.358	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	8.24	-5.28	1	2	0	36	240.35	5	↓ MOL2 SDF SMILES Flexibase

49283078

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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)	2.21	5.31	-39.68	4	3	1	60	245.346	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	4.26	-6.53	3	3	0	55	244.338	5	↓ MOL2 SDF SMILES Flexibase

49283080

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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)	2.21	5.3	-39.79	4	3	1	60	245.346	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	4.31	-7.86	3	3	0	55	244.338	5	↓ MOL2 SDF SMILES Flexibase

49283082

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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)	2.21	5.3	-39.79	4	3	1	60	245.346	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	4.18	-6.86	3	3	0	55	244.338	5	↓ MOL2 SDF SMILES Flexibase

49283084

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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)	2.21	5.31	-39.67	4	3	1	60	245.346	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	4.24	-8.07	3	3	0	55	244.338	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14782
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 = 14782 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14782&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": "14782"        

    });
</script>

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