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ZINC Item

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36874822

Analogs

38986345
70613153
70613154
70613275
70613276

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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)	2.03	6.48	-116.59	4	2	2	32	212.381	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	6.23	-29.97	3	2	1	30	211.373	1	↓ MOL2 SDF SMILES Flexibase

36874823

Analogs

38986345
70613153
70613154
21011855
23067002

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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)	2.03	6.43	-116.56	4	2	2	32	212.381	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	5.99	-29.6	3	2	1	30	211.373	1	↓ MOL2 SDF SMILES Flexibase

36874824

Analogs

38986345
70613261
70613262
70613299
70613300

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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)	2.03	6.08	-119.77	4	2	2	32	212.381	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	5.72	-27.76	3	2	1	30	211.373	1	↓ MOL2 SDF SMILES Flexibase

36874825

Analogs

38986345
70613261
70613262
70613299
70613300

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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)	2.03	5.87	-119.03	4	2	2	32	212.381	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	5.5	-27.62	3	2	1	30	211.373	1	↓ MOL2 SDF SMILES Flexibase

36875334

Analogs

38986345
70613261
70613262
70613299
70613300

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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)	2.71	7.13	-117.87	4	2	2	32	226.408	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	6.89	-30.17	3	2	1	30	225.4	2	↓ MOL2 SDF SMILES Flexibase

36875335

Analogs

38986345
70613261
70613262
70613275
70613276

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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)	2.71	7.06	-117.59	4	2	2	32	226.408	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	7.08	-26.93	3	2	1	30	225.4	2	↓ MOL2 SDF SMILES Flexibase

36875336

Analogs

38986345
70613261
70613262
70613275
70613276

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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)	2.71	6.73	-120.65	4	2	2	32	226.408	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	6.37	-28.21	3	2	1	30	225.4	2	↓ MOL2 SDF SMILES Flexibase

36875337

Analogs

38986345
21011855
23067002

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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)	2.71	6.48	-120.82	4	2	2	32	226.408	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	6.12	-28.16	3	2	1	30	225.4	2	↓ MOL2 SDF SMILES Flexibase

69944425

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)	2.66	6.16	-103.61	4	2	2	32	226.408	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	5.8	-28.47	3	2	1	30	225.4	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	4.03	-43.16	3	2	1	31	225.4	2	↓ MOL2 SDF SMILES Flexibase

69944426

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)	2.66	5.72	-106.56	4	2	2	32	226.408	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	5.26	-28.71	3	2	1	30	225.4	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	4.35	-44.22	3	2	1	31	225.4	2	↓ MOL2 SDF SMILES Flexibase

69944476

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	5.81	-110.52	4	2	2	32	226.408	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	3.96	-40.99	3	2	1	31	225.4	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	5.33	-26.54	3	2	1	30	225.4	2	↓ MOL2 SDF SMILES Flexibase

69944477

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	5.93	-113.11	4	2	2	32	226.408	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	4.23	-40.14	3	2	1	31	225.4	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	5.57	-26.16	3	2	1	30	225.4	2	↓ MOL2 SDF SMILES Flexibase

69944613

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)	2.35	6.02	-107.84	4	2	2	32	212.381	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.35	4.23	-37.8	3	2	1	31	211.373	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	5.79	-27.45	3	2	1	30	211.373	1	↓ MOL2 SDF SMILES Flexibase

69944615

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)	2.35	5.94	-110.19	4	2	2	32	212.381	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.35	4.17	-38.31	3	2	1	31	211.373	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	6.04	-26.19	3	2	1	30	211.373	1	↓ MOL2 SDF SMILES Flexibase

69944616

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)	2.36	6.73	-114.29	4	2	2	32	226.408	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	6.51	-28.31	3	2	1	30	225.4	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	5.13	-38.46	3	2	1	31	225.4	1	↓ MOL2 SDF SMILES Flexibase

69944617

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)	2.36	6.9	-115.68	4	2	2	32	226.408	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	6.2	-27.89	3	2	1	30	225.4	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	5.23	-43.07	3	2	1	31	225.4	1	↓ MOL2 SDF SMILES Flexibase

69944618

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)	2.36	6.26	-114.13	4	2	2	32	226.408	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	6.74	-26.47	3	2	1	30	225.4	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	5.01	-40.36	3	2	1	31	225.4	1	↓ MOL2 SDF SMILES Flexibase

69944619

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)	2.36	6.04	-113.26	4	2	2	32	226.408	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	6.44	-26.08	3	2	1	30	225.4	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	4.79	-40.25	3	2	1	31	225.4	1	↓ MOL2 SDF SMILES Flexibase

69944632

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)	3.26	6.9	-28.44	2	2	1	16	225.4	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.26	7.78	-101.17	3	2	2	21	226.408	2	↓ MOL2 SDF SMILES Flexibase

69944633

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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)	3.26	6.22	-28.25	2	2	1	16	225.4	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.26	7.92	-104.16	3	2	2	21	226.408	2	↓ MOL2 SDF SMILES Flexibase

69945026

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)	1.88	5.72	-99.47	4	2	2	32	212.381	1	↓ MOL2 SDF SMILES Flexibase

69945027

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)	1.88	5.73	-99.47	4	2	2	32	212.381	1	↓ MOL2 SDF SMILES Flexibase

69945528

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)	2.85	6.75	-27.26	2	2	1	25	226.384	1	↓ MOL2 SDF SMILES Flexibase

69945529

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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	6.52	-26.88	2	2	1	25	226.384	1	↓ MOL2 SDF SMILES Flexibase

69945530

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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	6.34	-27.4	2	2	1	25	226.384	1	↓ MOL2 SDF SMILES Flexibase

69945531

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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	6.12	-27.32	2	2	1	25	226.384	1	↓ MOL2 SDF SMILES Flexibase

41660849

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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)	2.57	9.85	-26.71	1	3	0	45	281.44	3	↓ MOL2 SDF SMILES Flexibase

41660855

Analogs

20284287
20285575

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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)	2.57	9.62	-27.3	1	3	0	45	281.44	3	↓ MOL2 SDF SMILES Flexibase

41660861

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20284287
20285575

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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)	2.57	9.63	-28.98	1	3	0	45	281.44	3	↓ MOL2 SDF SMILES Flexibase

41660867

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20284287
20285575

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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)	2.57	9.95	-25.99	1	3	0	45	281.44	3	↓ MOL2 SDF SMILES Flexibase

41660955

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20284287
20285575

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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)	2.75	9.81	-22.65	1	3	0	45	281.44	3	↓ MOL2 SDF SMILES Flexibase

41660961

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20284287
20285575

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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)	2.75	10.28	-26.02	1	3	0	45	281.44	3	↓ MOL2 SDF SMILES Flexibase

41660967

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20284287
20285575

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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)	2.75	10.39	-30.1	1	3	0	45	281.44	3	↓ MOL2 SDF SMILES Flexibase

41660972

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20284287
20285575

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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)	2.75	9.99	-26.69	1	3	0	45	281.44	3	↓ MOL2 SDF SMILES Flexibase

41661025

Analogs

16697847
16697849

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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)	2.10	10.17	-26.08	1	3	0	45	281.44	3	↓ MOL2 SDF SMILES Flexibase

41661101

Analogs

16697847
16697849

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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)	2.43	10.66	-26.09	1	3	0	45	295.467	4	↓ MOL2 SDF SMILES Flexibase

41661156

Analogs

16697847
16697849

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)	1.66	9.97	-27.77	1	3	0	45	267.413	2	↓ MOL2 SDF SMILES Flexibase

41661162

Analogs

16697847
16697849

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)	1.66	9.67	-29.25	1	3	0	45	267.413	2	↓ MOL2 SDF SMILES Flexibase

41661168

Analogs

16697847
16697849

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)	1.66	9.66	-30.31	1	3	0	45	267.413	2	↓ MOL2 SDF SMILES Flexibase

41661174

Analogs

16697847
16697849

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)	1.66	10.02	-27.74	1	3	0	45	267.413	2	↓ MOL2 SDF SMILES Flexibase

41661305

Analogs

16697847
16697849

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)	2.01	10.56	-29.03	1	3	0	45	267.413	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 27373
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 = 27373 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=27373&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": "27373"        

    });
</script>

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