ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

35017211

Analogs

35017212
35017214
35017216

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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)	3.35	7.57	-38.35	2	1	1	17	242.433	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	7.08	-2.91	1	1	0	12	241.425	4	↓ MOL2 SDF SMILES Flexibase

35017212

Analogs

35017214
35017216
35017211

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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)	3.35	7.66	-37.67	2	1	1	17	242.433	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	6.43	-3.27	1	1	0	12	241.425	4	↓ MOL2 SDF SMILES Flexibase

35017214

Analogs

35017216
35017211
35017212

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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)	3.35	7.9	-36.88	2	1	1	17	242.433	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	7.12	-2.56	1	1	0	12	241.425	4	↓ MOL2 SDF SMILES Flexibase

35017216

Analogs

35017211
35017212
35017214

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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)	3.35	7.56	-38.65	2	1	1	17	242.433	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	6.54	-3.65	1	1	0	12	241.425	4	↓ MOL2 SDF SMILES Flexibase

37076385

Analogs

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Popular Name: methyl methyl

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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)	2.05	6.32	-5.45	1	3	0	38	271.407	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	7.31	-35.38	2	3	1	43	272.415	6	↓ MOL2 SDF SMILES Flexibase

37076386

Analogs

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Popular Name: methyl methyl

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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)	2.05	6.16	-5.07	1	3	0	38	271.407	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	7.32	-35.47	2	3	1	43	272.415	6	↓ MOL2 SDF SMILES Flexibase

37076387

Analogs

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Popular Name: methyl methyl

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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)	2.05	6.36	-6.06	1	3	0	38	271.407	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	7.31	-35.8	2	3	1	43	272.415	6	↓ MOL2 SDF SMILES Flexibase

37076388

Analogs

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Popular Name: methyl methyl

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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)	2.05	6.15	-5.13	1	3	0	38	271.407	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	6.88	-35.9	2	3	1	43	272.415	6	↓ MOL2 SDF SMILES Flexibase

37087901

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)	1.74	7.22	-33.43	2	3	0	57	257.38	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	6.09	-42.38	1	3	-1	52	256.372	5	↓ MOL2 SDF SMILES Flexibase

37087902

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)	1.74	6.81	-30.39	2	3	0	57	257.38	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	5.91	-43.89	1	3	-1	52	256.372	5	↓ MOL2 SDF SMILES Flexibase

37087903

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)	1.74	6.82	-30.49	2	3	0	57	257.38	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	5.87	-44.35	1	3	-1	52	256.372	5	↓ MOL2 SDF SMILES Flexibase

37087904

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)	1.74	7.21	-32.59	2	3	0	57	257.38	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	6.34	-45.97	1	3	-1	52	256.372	5	↓ MOL2 SDF SMILES Flexibase

37174486

Analogs

43247622
43247623
43247624
43247625
43247772

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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)	1.65	4.09	-45.96	3	2	1	31	257.448	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	3.73	-3.01	2	2	0	29	256.44	4	↓ MOL2 SDF SMILES Flexibase

37174487

Analogs

43247772
43247773
43247774
43247775
43247776

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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)	1.65	4.55	-44.59	3	2	1	31	257.448	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	3.91	-3.74	2	2	0	29	256.44	4	↓ MOL2 SDF SMILES Flexibase

37174540

Analogs

43252175
43252177
43252178
43252180
43252406

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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)	2.07	4.08	-50.77	3	2	1	31	277.866	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	4.02	-3.51	2	2	0	29	276.858	4	↓ MOL2 SDF SMILES Flexibase

37174541

Analogs

43252175
43252177
43252178
43252180
43252406

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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)	2.07	4.08	-51.21	3	2	1	31	277.866	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	3.42	-3.18	2	2	0	29	276.858	4	↓ MOL2 SDF SMILES Flexibase

37174542

Analogs

43239941
43239944
43239947
43239950
43239953

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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)	1.49	4.4	-54.21	3	2	1	31	257.448	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	4.26	-4.88	2	2	0	29	256.44	4	↓ MOL2 SDF SMILES Flexibase

37174543

Analogs

43239941
43239944
43239947
43239950
43239953

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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)	1.49	4.8	-44.76	3	2	1	31	257.448	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	3.95	-3.34	2	2	0	29	256.44	4	↓ MOL2 SDF SMILES Flexibase

37174569

Analogs

43285356
43285358
43285360
43285363
43285365

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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)	2.01	4.17	-55.26	3	2	1	31	322.317	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	3.97	-4.05	2	2	0	29	321.309	4	↓ MOL2 SDF SMILES Flexibase

37174570

Analogs

43284999
43285002
43285004
43285006
43285356

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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)	2.01	4.1	-54.36	3	2	1	31	322.317	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	3.91	-3.91	2	2	0	29	321.309	4	↓ MOL2 SDF SMILES Flexibase

37174647

Analogs

43259757
43259760
43259763
43259766
43259769

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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	4.19	-50.8	3	2	1	31	322.317	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	4.13	-3.51	2	2	0	29	321.309	4	↓ MOL2 SDF SMILES Flexibase

37174648

Analogs

43259757
43259760
43259763
43259766
43259769

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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	4.18	-51.26	3	2	1	31	322.317	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	3.52	-3.16	2	2	0	29	321.309	4	↓ MOL2 SDF SMILES Flexibase

37174663

Analogs

43239953
43239956
43239959
43239962

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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)	1.27	3.56	-53.11	3	2	1	31	243.421	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.27	3.36	-4.1	2	2	0	29	242.413	4	↓ MOL2 SDF SMILES Flexibase

37174664

Analogs

43239953
43239956
43239959
43239962

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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)	1.27	3.45	-47.81	3	2	1	31	243.421	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.27	2.8	-3.08	2	2	0	29	242.413	4	↓ MOL2 SDF SMILES Flexibase

49528762

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)	3.10	7.09	-39.04	2	1	1	17	228.406	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	6.31	-3.07	1	1	0	12	227.398	4	↓ MOL2 SDF SMILES Flexibase

49528763

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)	3.10	7.29	-36.3	2	1	1	17	228.406	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	6.26	-2.99	1	1	0	12	227.398	4	↓ MOL2 SDF SMILES Flexibase

49528764

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)	3.10	7.29	-37.39	2	1	1	17	228.406	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	6.37	-2.71	1	1	0	12	227.398	4	↓ MOL2 SDF SMILES Flexibase

49528765

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)	3.10	7.05	-39.37	2	1	1	17	228.406	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	6.15	-4.29	1	1	0	12	227.398	4	↓ MOL2 SDF SMILES Flexibase

49540917

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)	3.66	8.06	-37.67	2	1	1	17	242.433	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.66	7.09	-3.01	1	1	0	12	241.425	5	↓ MOL2 SDF SMILES Flexibase

49540918

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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)	3.66	8.04	-37.24	2	1	1	17	242.433	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.66	7.03	-2.99	1	1	0	12	241.425	5	↓ MOL2 SDF SMILES Flexibase

49540919

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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)	3.66	8.04	-38.48	2	1	1	17	242.433	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.66	7.15	-2.62	1	1	0	12	241.425	5	↓ MOL2 SDF SMILES Flexibase

49540920

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)	3.66	7.63	-40.38	2	1	1	17	242.433	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.66	6.92	-4.18	1	1	0	12	241.425	5	↓ MOL2 SDF SMILES Flexibase

42473304

Analogs

35717162
35717163

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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)	1.54	4.67	-44.4	3	2	1	31	257.448	5	↓ MOL2 SDF SMILES Flexibase

42473306

Analogs

35717162
35717163

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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)	1.54	4.3	-46.44	3	2	1	31	257.448	5	↓ MOL2 SDF SMILES Flexibase

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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 = 14916 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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