ZINC 12

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)	0.76	3.32	-104.33	5	3	2	53	222.332	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.76	1.88	-38.47	4	3	1	49	221.324	4	↓ MOL2 SDF SMILES Flexibase

52926158

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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)	2.56	9.45	-111.78	3	5	2	67	279.384	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	8.38	-40.7	2	5	1	62	278.376	5	↓ MOL2 SDF SMILES Flexibase

52926159

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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)	2.56	9.54	-111.28	3	5	2	67	279.384	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	8.52	-38.01	2	5	1	62	278.376	5	↓ MOL2 SDF SMILES Flexibase

52926164

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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)	2.94	10.19	-111.59	3	5	2	67	293.411	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	9.18	-36.96	2	5	1	62	292.403	6	↓ MOL2 SDF SMILES Flexibase

52926165

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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	10.1	-112.08	3	5	2	67	293.411	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	9.03	-39.76	2	5	1	62	292.403	6	↓ MOL2 SDF SMILES Flexibase

36967266

Analogs

44515729
44515731
44515741
44515743
44516820

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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)	3.94	10.48	-97.25	3	2	2	21	276.468	5	↓ MOL2 SDF SMILES Flexibase

36967268

Analogs

44515729
44515731
44516820
44517541
44517542

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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)	3.94	10.65	-94.19	3	2	2	21	276.468	5	↓ MOL2 SDF SMILES Flexibase

36967270

Analogs

44515729
44515731
44516820
44517541
44517542

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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)	3.94	10.45	-94.99	3	2	2	21	276.468	5	↓ MOL2 SDF SMILES Flexibase

36967272

Analogs

44515729
44515731
44516820
44517541
44517542

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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)	3.94	10.47	-95.43	3	2	2	21	276.468	5	↓ MOL2 SDF SMILES Flexibase

36967282

Analogs

44515729
44515731
44516820
44517541
44517542

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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	11.13	-95.66	3	2	2	21	290.495	6	↓ MOL2 SDF SMILES Flexibase

36967284

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44515729
44515731
44516820
44517541
44517542

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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	11.38	-93.42	3	2	2	21	290.495	6	↓ MOL2 SDF SMILES Flexibase

36967286

Analogs

44515729
44515731
44517019
44517021
44517541

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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	11.11	-95.36	3	2	2	21	290.495	6	↓ MOL2 SDF SMILES Flexibase

36967288

Analogs

44515729
44515731
44517541
44517542

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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	11.14	-97.49	3	2	2	21	290.495	6	↓ MOL2 SDF SMILES Flexibase

36967965

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44511757
44511758
44515737
44515739
44515958

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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)	4.10	10.43	-102.6	3	2	2	21	294.458	5	↓ MOL2 SDF SMILES Flexibase

36967967

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44511757
44511758
44515737
44515739
44515958

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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)	4.10	10.72	-99.84	3	2	2	21	294.458	5	↓ MOL2 SDF SMILES Flexibase

36967969

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44511757
44511758
44515737
44515739
44515958

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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)	4.10	10.52	-100.71	3	2	2	21	294.458	5	↓ MOL2 SDF SMILES Flexibase

36967971

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44511757
44511758
44515737
44515739
44516844

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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)	4.10	10.47	-100.26	3	2	2	21	294.458	5	↓ MOL2 SDF SMILES Flexibase

36975223

Analogs

44516651
44516653
44517804
44517805
1865619

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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)	4.61	10.87	-101.64	3	2	2	21	310.913	5	↓ MOL2 SDF SMILES Flexibase

36975225

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44516651
44516653
44517804
44517805
1865619

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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)	4.61	11.17	-98.96	3	2	2	21	310.913	5	↓ MOL2 SDF SMILES Flexibase

36975227

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44511723
44515926
44515928
44516651
44516653

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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)	4.61	10.97	-99.8	3	2	2	21	310.913	5	↓ MOL2 SDF SMILES Flexibase

36975229

Analogs

44515707
44515709
44516651
44516653
44517530

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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)	4.61	10.92	-99.4	3	2	2	21	310.913	5	↓ MOL2 SDF SMILES Flexibase

37074599

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44512144
44512146
44515893
44515896
44517595

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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)	3.34	8.7	-105.94	3	3	2	30	296.43	5	↓ MOL2 SDF SMILES Flexibase

37074600

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44512144
44512146
44515893
44515896
44517595

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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)	3.34	8.75	-105.14	3	3	2	30	296.43	5	↓ MOL2 SDF SMILES Flexibase

37074601

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44512144
44512146
44515893
44515896
44517595

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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)	3.34	8.75	-105.23	3	3	2	30	296.43	5	↓ MOL2 SDF SMILES Flexibase

37074602

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44512144
44512146
44515893
44515896
44517595

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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)	3.34	8.78	-107.07	3	3	2	30	296.43	5	↓ MOL2 SDF SMILES Flexibase

37089678

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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)	3.34	8.85	-96.51	3	3	2	30	296.43	5	↓ MOL2 SDF SMILES Flexibase

37089679

Analogs

46401013
14629033
14629031

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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)	3.34	8.8	-95.26	3	3	2	30	296.43	5	↓ MOL2 SDF SMILES Flexibase

37089680

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46401013
14629033
14629031

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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)	3.34	8.66	-94.1	3	3	2	30	296.43	5	↓ MOL2 SDF SMILES Flexibase

37089681

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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)	3.34	8.92	-96.75	3	3	2	30	296.43	5	↓ MOL2 SDF SMILES Flexibase

37103383

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44511859
44515253
44515826
44515828
44517278

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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)	4.01	10.56	-96.9	3	2	2	21	276.468	4	↓ MOL2 SDF SMILES Flexibase

37103384

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44511859
44515253
44515826
44515828
44517278

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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)	4.01	10.53	-97.6	3	2	2	21	276.468	4	↓ MOL2 SDF SMILES Flexibase

37103385

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44511859
44515253
44515826
44515828
44517278

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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)	4.01	10.68	-98	3	2	2	21	276.468	4	↓ MOL2 SDF SMILES Flexibase

37103386

Analogs

44511859
44515253
44517278
44517603
44517604

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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)	4.01	10.32	-96.57	3	2	2	21	276.468	4	↓ MOL2 SDF SMILES Flexibase

37103391

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44511859
44515253
44515826
44515828
44517278

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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)	4.39	11.01	-96.92	3	2	2	21	290.495	5	↓ MOL2 SDF SMILES Flexibase

37103392

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44511859
44515253
44515826
44515828
44517278

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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)	4.39	11.21	-97.87	3	2	2	21	290.495	5	↓ MOL2 SDF SMILES Flexibase

37103393

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44511859
44515253
44515826
44515828
44517278

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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)	4.39	11.27	-98.24	3	2	2	21	290.495	5	↓ MOL2 SDF SMILES Flexibase

37103394

Analogs

44511859
44515253
44515826
44515828
44517278

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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)	4.39	11.15	-96.91	3	2	2	21	290.495	5	↓ MOL2 SDF SMILES Flexibase

37105848

Analogs

44516519
44516521
44517768
44517769
15300745

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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	9.31	-103.75	3	3	2	30	357.336	5	↓ MOL2 SDF SMILES Flexibase

37105849

Analogs

44516519
44516521
44517768
44517769
15300745

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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	9.34	-103.13	3	3	2	30	357.336	5	↓ MOL2 SDF SMILES Flexibase

37105850

Analogs

44516519
44516521
44517768
44517769
15300745

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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	9.35	-103.24	3	3	2	30	357.336	5	↓ MOL2 SDF SMILES Flexibase

37105851

Analogs

44516519
44516521
44517768
44517769
15300745

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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	9.38	-104.87	3	3	2	30	357.336	5	↓ MOL2 SDF SMILES Flexibase

37107890

Analogs

44512037
44512039
44512076
44512078
44515468

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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	9.54	-97.67	3	3	2	30	292.467	6	↓ MOL2 SDF SMILES Flexibase

37107891

Analogs

44512037
44512039
44515468
44515470
44515504

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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	9.57	-98.32	3	3	2	30	292.467	6	↓ MOL2 SDF SMILES Flexibase

37107892

Analogs

44512037
44512039
44512076
44512078
44515468

Draw Identity 99% 90% 80% 70%

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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	9.52	-98.21	3	3	2	30	292.467	6	↓ MOL2 SDF SMILES Flexibase

37107893

Analogs

44512037
44512039
44512076
44512078
44515468

Draw Identity 99% 90% 80% 70%

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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	9.48	-97.45	3	3	2	30	292.467	6	↓ MOL2 SDF SMILES Flexibase

57924431

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)	2.65	12.45	-99.2	2	4	2	29	333.52	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	10.27	-40.96	1	4	1	28	332.512	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	10.44	-38.05	1	4	1	28	332.512	8	↓ MOL2 SDF SMILES Flexibase

16578468

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)	2.37	7.85	-110.33	4	4	2	52	306.45	9	↓ MOL2 SDF SMILES Flexibase

16578565

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)	2.91	7.94	-113.62	4	4	2	52	328.884	8	↓ MOL2 SDF SMILES Flexibase

62841629

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)	2.87	9.05	-97.08	3	2	2	21	262.441	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	6.94	-38.04	2	2	1	20	261.433	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 19975
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 = 19975 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=19975&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": "19975"        

    });
</script>

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