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ZINC Item

Suppliers, Protomers, & Similar Substances

36532653

Analogs

1607283
3616640

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Popular Name: Ampicillin Ampicillin

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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)	-0.87	2.39	-50.89	3	7	-1	116	348.404	4	↓ MOL2 SDF SMILES Flexibase

13545418

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)	1.34	2.43	-59.39	2	7	-1	110	349.388	4	↓ MOL2 SDF SMILES Flexibase

13545420

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)	1.34	1.31	-57.86	2	7	-1	110	349.388	4	↓ MOL2 SDF SMILES Flexibase

56897541

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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)	1.51	5.25	-111.29	2	11	-2	167	519.539	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.05	5.46	-74.75	3	11	-1	164	520.547	6	↓ MOL2 SDF SMILES Flexibase

59817121

Analogs

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Popular Name: APPC APPC

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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)	1.51	5.25	-115.47	2	11	-2	167	519.539	6	↓ MOL2 SDF SMILES Flexibase

60017812

Analogs

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Popular Name: formyloxymethyl formyloxymethyl

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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)	1.64	1.13	-59.38	3	7	1	101	275.306	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	0.79	-19.29	2	7	0	99	274.298	5	↓ MOL2 SDF SMILES Flexibase

60017813

Analogs

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Popular Name: formyloxymethyl formyloxymethyl

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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)	1.64	0.87	-62.25	3	7	1	101	275.306	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	0.53	-19.39	2	7	0	99	274.298	5	↓ MOL2 SDF SMILES Flexibase

60017814

Analogs

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Popular Name: formyloxymethyl formyloxymethyl

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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)	1.64	1.03	-63.82	3	7	1	101	275.306	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	0.72	-17.91	2	7	0	99	274.298	5	↓ MOL2 SDF SMILES Flexibase

60017815

Analogs

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Popular Name: formyloxymethyl formyloxymethyl

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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)	1.64	1.67	-58.68	3	7	1	101	275.306	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	1.53	-19.62	2	7	0	99	274.298	5	↓ MOL2 SDF SMILES Flexibase

60023247

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)	-1.43	2.19	-71.79	1	14	-1	177	439.463	7	↓ MOL2 SDF SMILES Flexibase

60023248

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)	-1.43	1.12	-80.01	1	14	-1	177	439.463	7	↓ MOL2 SDF SMILES Flexibase

60023249

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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)	-1.43	1.67	-64.9	1	14	-1	177	439.463	7	↓ MOL2 SDF SMILES Flexibase

60023250

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)	-1.43	1.91	-71.63	1	14	-1	177	439.463	7	↓ MOL2 SDF SMILES Flexibase

60023260

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)	6.46	8.06	-15.91	1	6	0	76	558.709	8	↓ MOL2 SDF SMILES Flexibase

60023261

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)	6.46	8.7	-15.76	1	6	0	76	558.709	8	↓ MOL2 SDF SMILES Flexibase

60023262

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)	6.46	9.19	-16.72	1	6	0	76	558.709	8	↓ MOL2 SDF SMILES Flexibase

60023263

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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)	6.46	9.41	-15.26	1	6	0	76	558.709	8	↓ MOL2 SDF SMILES Flexibase

60023406

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)	0.81	2.72	-56.81	2	7	-1	113	354.433	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	2.37	-55.32	3	7	-1	116	354.433	4	↓ MOL2 SDF SMILES Flexibase

60023407

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)	0.81	2.47	-56.67	2	7	-1	113	354.433	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	2.1	-53.52	3	7	-1	116	354.433	4	↓ MOL2 SDF SMILES Flexibase

60023408

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)	0.81	2.56	-54.51	2	7	-1	113	354.433	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	2.22	-52.76	3	7	-1	116	354.433	4	↓ MOL2 SDF SMILES Flexibase

60023409

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)	0.81	3.61	-55.25	2	7	-1	113	354.433	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	3.24	-52.95	3	7	-1	116	354.433	4	↓ MOL2 SDF SMILES Flexibase

60023410

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)	-1.32	0.74	-130.14	2	10	-2	159	427.46	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.32	0.82	-225.12	1	10	-3	161	426.452	6	↓ MOL2 SDF SMILES Flexibase

60023411

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)	-1.32	0.45	-122.31	2	10	-2	159	427.46	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.32	0.54	-214.97	1	10	-3	161	426.452	6	↓ MOL2 SDF SMILES Flexibase

60023412

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)	-1.32	0.59	-121.65	2	10	-2	159	427.46	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.32	0.67	-215.77	1	10	-3	161	426.452	6	↓ MOL2 SDF SMILES Flexibase

60023413

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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)	-1.32	1.61	-128.66	2	10	-2	159	427.46	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.32	1.69	-227.33	1	10	-3	161	426.452	6	↓ MOL2 SDF SMILES Flexibase

60023414

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)	2.44	2.18	-54.35	1	9	-1	139	392.392	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	2.69	-67.5	2	9	0	141	393.4	5	↓ MOL2 SDF SMILES Flexibase

60023415

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)	2.44	1.89	-52.52	1	9	-1	139	392.392	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	2.4	-69.1	2	9	0	141	393.4	5	↓ MOL2 SDF SMILES Flexibase

60023416

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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)	2.44	2.03	-51.74	1	9	-1	139	392.392	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	2.54	-67.94	2	9	0	141	393.4	5	↓ MOL2 SDF SMILES Flexibase

60023417

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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)	2.44	3.04	-52.39	1	9	-1	139	392.392	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	3.56	-63.86	2	9	0	141	393.4	5	↓ MOL2 SDF SMILES Flexibase

2783701

Analogs

6490077
6490079
6490080

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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)	1.40	-4.6	-56.64	1	8	-1	107	371.826	4	↓ MOL2 SDF SMILES Flexibase

2786701

Analogs

17081247
17081248
17081249

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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)	0.47	-2.64	-57.73	1	11	-1	153	396.405	6	↓ MOL2 SDF SMILES Flexibase

15937152

Analogs

15937153

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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)	4.31	7.14	-20.71	1	9	0	111	445.497	8	↓ MOL2 SDF SMILES Flexibase

15937153

Analogs

15937152

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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)	4.31	8.15	-23.56	1	9	0	111	445.497	8	↓ MOL2 SDF SMILES Flexibase

16577284

Analogs

16577287
28254220
28254223
5415531

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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)	2.25	3.05	-57.81	2	7	-1	102	340.425	3	↓ MOL2 SDF SMILES Flexibase

16577287

Analogs

28254220
28254223
16577284
5415531

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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)	2.25	2.83	-54.61	2	7	-1	102	340.425	3	↓ MOL2 SDF SMILES Flexibase

16577289

Analogs

16577292
28249618
28249624
5415536

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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)	2.72	3.66	-56.54	2	7	-1	102	368.822	3	↓ MOL2 SDF SMILES Flexibase

16577292

Analogs

28249618
28249624
16577289
5415536

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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)	2.72	3.27	-54.11	2	7	-1	102	368.822	3	↓ MOL2 SDF SMILES Flexibase

16577295

Analogs

16577298
5415538
5415554

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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	3.36	-60.38	2	7	-1	102	368.822	3	↓ MOL2 SDF SMILES Flexibase

16577298

Analogs

16577295
5415538
5415554

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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	3.47	-56.01	2	7	-1	102	368.822	3	↓ MOL2 SDF SMILES Flexibase

16577301

Analogs

16577304
5415543
5415557

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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)	3.20	5.22	-60.37	2	7	-1	102	384.437	3	↓ MOL2 SDF SMILES Flexibase

16577304

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16577301
5415543
5415557

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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)	3.20	5.44	-56.38	2	7	-1	102	384.437	3	↓ MOL2 SDF SMILES Flexibase

16577307

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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	3.95	-56.14	2	7	-1	102	334.377	3	↓ MOL2 SDF SMILES Flexibase

16577309

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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	3.96	-53.3	2	7	-1	102	334.377	3	↓ MOL2 SDF SMILES Flexibase

16577311

Analogs

16577313
28249433
28249440
28249447
28249454

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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	3.89	-66	2	7	-1	102	334.377	3	↓ MOL2 SDF SMILES Flexibase

16577313

Analogs

28249433
28249440
28249447
28249454
16577311

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Activity (Go SEA)

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	2.79	-60.57	2	7	-1	102	334.377	3	↓ MOL2 SDF SMILES Flexibase

40662322

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)	-0.33	10.78	-52.37	1	9	1	106	498.581	10	↓ MOL2 SDF SMILES Flexibase

40662325

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)	-0.33	10.44	-51	1	9	1	106	498.581	10	↓ MOL2 SDF SMILES Flexibase

37242696

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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)	-0.80	3.56	-49.85	1	10	-1	134	381.39	3	↓ MOL2 SDF SMILES Flexibase

37250117

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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)	-0.87	2.42	-55.7	3	7	-1	116	348.404	4	↓ MOL2 SDF SMILES Flexibase

49525579

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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	7.46	-53.62	2	7	-1	102	416.523	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 94270
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 = 94270 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=94270&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": "94270"        

    });
</script>

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