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ZINC Item

Suppliers, Protomers, & Similar Substances

71518098

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)	1.89	5.34	-44.28	2	2	1	34	212.219	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	4.14	-11.53	1	2	0	29	211.211	2	↓ MOL2 SDF SMILES Flexibase

71518099

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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)	1.89	5.4	-44.1	2	2	1	34	212.219	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	4.04	-8.75	1	2	0	29	211.211	2	↓ MOL2 SDF SMILES Flexibase

71535509

Analogs

11630651
11630652

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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)	3.21	7.45	-37.45	2	2	1	34	232.347	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	6.23	-7.62	1	2	0	29	231.339	2	↓ MOL2 SDF SMILES Flexibase

71535510

Analogs

11630651
11630652

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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)	3.21	7.47	-37.48	2	2	1	34	232.347	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	6.13	-5.36	1	2	0	29	231.339	2	↓ MOL2 SDF SMILES Flexibase

71549733

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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)	2.30	5.01	-42.5	2	3	1	43	240.71	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	3.82	-10.9	1	3	0	38	239.702	3	↓ MOL2 SDF SMILES Flexibase

71549734

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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)	2.30	5.08	-42.34	2	3	1	43	240.71	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	3.72	-8.45	1	3	0	38	239.702	3	↓ MOL2 SDF SMILES Flexibase

71561838

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)	3.13	7	-38.99	2	3	1	43	248.346	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.13	5.82	-8.37	1	3	0	38	247.338	6	↓ MOL2 SDF SMILES Flexibase

71561839

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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)	3.13	7.06	-38.78	2	3	1	43	248.346	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.13	5.7	-5.97	1	3	0	38	247.338	6	↓ MOL2 SDF SMILES Flexibase

71564239

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)	1.58	4.69	-40.7	2	4	1	52	250.318	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.58	3.51	-10.4	1	4	0	48	249.31	6	↓ MOL2 SDF SMILES Flexibase

71564240

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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)	1.58	4.75	-40.36	2	4	1	52	250.318	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.58	3.39	-8.08	1	4	0	48	249.31	6	↓ MOL2 SDF SMILES Flexibase

36157492

Analogs

11630651
11630652

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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)	2.46	6.58	-37.59	2	2	1	34	204.293	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	5.38	-7.48	1	2	0	29	203.285	2	↓ MOL2 SDF SMILES Flexibase

36157495

Analogs

11630651
11630652

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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)	2.46	6.56	-37.31	2	2	1	34	204.293	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	5.2	-5.28	1	2	0	29	203.285	2	↓ MOL2 SDF SMILES Flexibase

36158739

Analogs

37339353
11630655

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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)	1.89	5.3	-41.74	2	2	1	34	212.219	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	4.12	-6.82	1	2	0	29	211.211	2	↓ MOL2 SDF SMILES Flexibase

36158742

Analogs

37339353
11630655

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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)	1.89	5.36	-41.62	2	2	1	34	212.219	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	4	-4.99	1	2	0	29	211.211	2	↓ MOL2 SDF SMILES Flexibase

36158745

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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)	1.89	5.34	-40.13	2	2	1	34	212.219	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	4.14	-9.51	1	2	0	29	211.211	2	↓ MOL2 SDF SMILES Flexibase

36158747

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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)	1.89	5.4	-39.97	2	2	1	34	212.219	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	4.04	-7.11	1	2	0	29	211.211	2	↓ MOL2 SDF SMILES Flexibase

36159564

Analogs

11630641
11630642
11630643

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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	7.4	-37.84	2	2	1	34	218.32	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	6.22	-8.11	1	2	0	29	217.312	4	↓ MOL2 SDF SMILES Flexibase

36159567

Analogs

11630641
11630642
11630643

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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	7.46	-37.63	2	2	1	34	218.32	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	6.1	-5.67	1	2	0	29	217.312	4	↓ MOL2 SDF SMILES Flexibase

36159580

Analogs

11630651
11630652

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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)	2.84	7.1	-37.22	2	2	1	34	218.32	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	5.88	-7.5	1	2	0	29	217.312	2	↓ MOL2 SDF SMILES Flexibase

36159583

Analogs

11630651
11630652

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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)	2.84	7.17	-36.94	2	2	1	34	218.32	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	5.82	-5.31	1	2	0	29	217.312	2	↓ MOL2 SDF SMILES Flexibase

36159952

Analogs

11630661
11630662
13682087

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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	5.42	-39.13	2	3	1	43	220.292	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	4.24	-8.68	1	3	0	38	219.284	4	↓ MOL2 SDF SMILES Flexibase

36159956

Analogs

11630661
11630662
13682087

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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	5.48	-38.92	2	3	1	43	220.292	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	4.12	-6.28	1	3	0	38	219.284	4	↓ MOL2 SDF SMILES Flexibase

36161267

Analogs

37333453
37333455
37333457
37334764
37337566

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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)	1.78	4.58	-40.52	2	3	1	43	224.255	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	3.39	-8.4	1	3	0	38	223.247	3	↓ MOL2 SDF SMILES Flexibase

36161271

Analogs

37333453
37333455
37333457
37334764
37337566

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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)	1.78	4.64	-40.4	2	3	1	43	224.255	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	3.28	-6.5	1	3	0	38	223.247	3	↓ MOL2 SDF SMILES Flexibase

36161275

Analogs

37333329
37333331
37333333
35021244
35022856

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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)	1.78	5.77	-38.57	2	3	1	43	224.255	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	4.62	-9.72	1	3	0	38	223.247	3	↓ MOL2 SDF SMILES Flexibase

36161279

Analogs

37333329
37333331
37333333
35021244
35022856

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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)	1.78	5.85	-38.4	2	3	1	43	224.255	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	4.48	-7.53	1	3	0	38	223.247	3	↓ MOL2 SDF SMILES Flexibase

36162425

Analogs

11630641
11630642
11630643

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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)	3.50	8.18	-37.85	2	2	1	34	232.347	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.50	7	-8.1	1	2	0	29	231.339	5	↓ MOL2 SDF SMILES Flexibase

36162428

Analogs

11630641
11630642
11630643

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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)	3.50	8.25	-37.63	2	2	1	34	232.347	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.50	6.88	-5.66	1	2	0	29	231.339	5	↓ MOL2 SDF SMILES Flexibase

36162455

Analogs

11630644
11630643
11630641

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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	7.87	-37.83	2	2	1	34	232.347	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	6.68	-8.04	1	2	0	29	231.339	4	↓ MOL2 SDF SMILES Flexibase

36162458

Analogs

11630644
11630643
11630641

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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	7.93	-37.66	2	2	1	34	232.347	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	6.57	-5.6	1	2	0	29	231.339	4	↓ MOL2 SDF SMILES Flexibase

36162461

Analogs

11630648
11630647
11630645

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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)	3.49	7.75	-37.72	2	2	1	34	232.347	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.49	6.57	-8.01	1	2	0	29	231.339	4	↓ MOL2 SDF SMILES Flexibase

36162463

Analogs

11630648
11630647
11630645

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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)	3.49	7.75	-37.71	2	2	1	34	232.347	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.49	6.57	-8	1	2	0	29	231.339	4	↓ MOL2 SDF SMILES Flexibase

36162465

Analogs

11630648
11630647
11630645

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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)	3.49	7.81	-37.55	2	2	1	34	232.347	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.49	6.45	-5.52	1	2	0	29	231.339	4	↓ MOL2 SDF SMILES Flexibase

36162468

Analogs

11630648
11630647
11630645

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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)	3.49	7.81	-37.55	2	2	1	34	232.347	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.49	6.45	-5.5	1	2	0	29	231.339	4	↓ MOL2 SDF SMILES Flexibase

36164263

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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)	2.30	5.05	-39.22	2	3	1	43	240.71	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.30	3.87	-7.8	1	3	0	38	239.702	3	↓ MOL2 SDF SMILES Flexibase

36164266

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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)	2.30	5.12	-39.07	2	3	1	43	240.71	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.30	3.76	-5.85	1	3	0	38	239.702	3	↓ MOL2 SDF SMILES Flexibase

41206169

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41206170

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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)	1.75	5.27	-41.6	2	2	1	34	194.229	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	4.07	-12.84	1	2	0	29	193.221	2	↓ MOL2 SDF SMILES Flexibase

41206170

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41206169

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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)	1.75	5.33	-41.34	2	2	1	34	194.229	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	3.97	-10.01	1	2	0	29	193.221	2	↓ MOL2 SDF SMILES Flexibase

41206171

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41206172

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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)	1.78	5.25	-37.91	2	2	1	34	194.229	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	4.07	-6.76	1	2	0	29	193.221	2	↓ MOL2 SDF SMILES Flexibase

41206172

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41206171

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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)	1.78	5.31	-37.74	2	2	1	34	194.229	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	3.95	-4.8	1	2	0	29	193.221	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 6071
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 = 6071 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=6071&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": "6071"        

    });
</script>

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