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)	0.13	2.96	-55.98	3	6	1	75	225.272	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.13	1.67	-10.03	2	6	0	70	224.264	3	↓ MOL2 SDF SMILES Flexibase

1385093

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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)	-0.23	2.68	-47.83	1	6	-1	91	207.165	1	↓ MOL2 SDF SMILES Flexibase

1385094

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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)	-0.23	1.65	-49.73	1	6	-1	91	207.165	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.23	1.93	-53.68	2	6	0	93	208.173	1	↓ MOL2 SDF SMILES Flexibase

2576637

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34477539
38283449

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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)	0.69	2.24	-46.48	0	4	-1	58	159.552	1	↓ MOL2 SDF SMILES Flexibase

44845921

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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	5.83	-38.95	3	5	-1	77	232.242	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	6.28	-7.8	4	5	0	76	233.25	3	↓ MOL2 SDF SMILES Flexibase

4923241

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8702126
34971938

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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)	3.16	7.09	-6.24	1	2	0	24	220.341	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.16	6.85	-27.39	2	2	1	26	221.349	2	↓ MOL2 SDF SMILES Flexibase

4064079

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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)	3.88	-0.07	-32.22	2	3	1	35	253.325	4	↓ MOL2 SDF SMILES Flexibase

3866620

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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)	3.18	6.81	-29.32	2	2	1	26	209.7	2	↓ MOL2 SDF SMILES Flexibase

40182975

Analogs

1712898
1712899
1712900
1712901

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Princeton BioMolecular BuildingBlocks
- PBMR039047
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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)	-1.53	3.96	-65.66	3	5	-1	108	214.241	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.53	2.02	-35.97	4	5	0	105	215.249	2	↓ MOL2 SDF SMILES Flexibase

40182973

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1712898
1712899
1712900
1712901

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Princeton BioMolecular BuildingBlocks
- PBMR039047
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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)	-1.53	3.9	-91.68	3	5	-1	108	214.241	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.53	2.07	-48.76	4	5	0	105	215.249	2	↓ MOL2 SDF SMILES Flexibase

40182971

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1712898
1712899
1712900
1712901

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Princeton BioMolecular BuildingBlocks
- PBMR039047
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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)	-1.53	4	-91.27	3	5	-1	108	214.241	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.53	2.08	-48.65	4	5	0	105	215.249	2	↓ MOL2 SDF SMILES Flexibase

40182969

Analogs

1712898
1712899
1712900
1712901

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Princeton BioMolecular BuildingBlocks
- PBMR039047
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- 5977447

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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)	-1.53	3.89	-65.04	3	5	-1	108	214.241	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.53	2.02	-35.99	4	5	0	105	215.249	2	↓ MOL2 SDF SMILES Flexibase

20220894

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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)	3.68	7.04	-6.66	0	2	0	26	330.043	3	↓ MOL2 SDF SMILES Flexibase

20220766

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44200063

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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)	2.88	5.69	-4.51	0	2	0	26	188.585	2	↓ MOL2 SDF SMILES Flexibase

88053

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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)	1.19	2.49	-8.71	1	4	0	64	198.218	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	4.92	-40.91	0	4	-1	66	197.21	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.44	4.99	-12.63	0	4	0	60	198.218	2	↓ MOL2 SDF SMILES Flexibase

88057

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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)	1.19	3.28	-11.2	1	4	0	64	198.218	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	4.91	-40.93	0	4	-1	66	197.21	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.44	4.99	-12.63	0	4	0	60	198.218	2	↓ MOL2 SDF SMILES Flexibase

39569987

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Princeton BioMolecular BuildingBlocks
- PBMR046657

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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
Hi High (pH 8-9.5)	1.44	1.65	-42.06	0	3	-1	39	179.243	4	↓ MOL2 SDF SMILES Flexibase

14807771

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36456537

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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	4.77	-40.52	3	3	1	45	202.281	1	↓ MOL2 SDF SMILES Flexibase

14807768

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36456537

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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	5.03	-45.54	3	3	1	45	202.281	1	↓ MOL2 SDF SMILES Flexibase

38202287

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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
Hi High (pH 8-9.5)	-0.34	1.33	-6.12	1	3	0	30	125.175	2	↓ MOL2 SDF SMILES Flexibase

4348129

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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)	2.11	4.67	-10.49	1	2	0	29	162.167	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.11	4.57	-6.61	1	2	0	29	162.167	1	↓ MOL2 SDF SMILES Flexibase

170266

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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)	1.92	2.87	-13.33	1	5	0	64	238.25	3	↓ MOL2 SDF SMILES Flexibase

14807522

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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)	2.00	4.12	-9.76	1	3	0	38	174.203	2	↓ MOL2 SDF SMILES Flexibase

13559817

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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)	3.75	7.44	-8.42	1	3	0	38	236.274	3	↓ MOL2 SDF SMILES Flexibase

36155393

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36155403

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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)	0.74	3.85	-30.58	4	3	1	56	174.227	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	3.44	-9.66	3	3	0	55	173.219	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	3.39	-7.47	3	3	0	55	173.219	1	↓ MOL2 SDF SMILES Flexibase

18125929

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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)	0.18	3.06	-4.59	0	4	0	52	176.204	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.93	3.63	-40.54	1	4	-1	54	177.212	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.93	3.73	-28.06	2	4	0	56	178.22	1	↓ MOL2 SDF SMILES Flexibase

33627835

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36164165

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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	5.9	-42.56	1	5	-1	78	265.676	4	↓ MOL2 SDF SMILES Flexibase

31775948

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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)	1.01	1.97	-43.58	1	6	-1	91	234.235	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.55	4.63	-44.4	1	6	-1	90	234.235	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.01	-0.01	-13.82	2	6	0	88	235.243	3	↓ MOL2 SDF SMILES Flexibase

24252003

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36162281
36162285

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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	7.81	-42.64	1	4	-1	69	243.286	4	↓ MOL2 SDF SMILES Flexibase

22077259

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22077261

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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)	-1.19	0.3	-39.05	2	6	-1	102	185.159	3	↓ MOL2 SDF SMILES Flexibase

22077261

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22077259

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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)	-1.19	-1.45	-40.06	2	6	-1	102	185.159	3	↓ MOL2 SDF SMILES Flexibase

34295842

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34319767

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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)	2.06	5.08	-9.13	1	5	0	75	211.608	1	↓ MOL2 SDF SMILES Flexibase

11919336

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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)	1.55	2.45	-12.05	1	3	0	46	225.045	0	↓ MOL2 SDF SMILES Flexibase

40539739

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38273116
38273117

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Princeton BioMolecular BuildingBlocks
- PBMR044953

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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	6.89	-5.93	1	3	0	47	270.275	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	7.49	-47.89	0	3	-1	49	269.267	6	↓ MOL2 SDF SMILES Flexibase

40539551

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Princeton BioMolecular BuildingBlocks
- PBMR044858
- PBMR044848
Otava BB Make-to-order
- 5978696
- 5978703

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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)	1.67	3.5	-44.43	0	2	-1	26	161.209	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.94	3.95	-14.57	1	2	0	29	162.217	0	↓ MOL2 SDF SMILES Flexibase

4343992

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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)	-0.10	-1.72	-7.25	2	3	0	49	98.105	1	↓ MOL2 SDF SMILES Flexibase

16677952

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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)	-0.48	3.1	-50.61	0	4	-1	58	139.134	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.48	3.56	-40.07	1	4	0	59	140.142	2	↓ MOL2 SDF SMILES Flexibase

4338869

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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)	1.85	4.33	-6.64	1	4	0	55	208.242	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.85	4.31	-7.67	1	4	0	55	208.242	3	↓ MOL2 SDF SMILES Flexibase

5292612

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12398512

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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)	0.49	6.34	-10.48	0	4	0	60	186.207	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.23	6.35	-40.69	0	4	-1	66	185.199	4	↓ MOL2 SDF SMILES Flexibase

38638667

Analogs

36786819
36786820
36788680
36788681
36790195

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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	6.43	-119.62	4	3	2	41	250.386	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	4.32	-46.76	3	3	1	40	249.378	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	6.08	-33.66	3	3	1	40	249.378	5	↓ MOL2 SDF SMILES Flexibase

38638665

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38638667
36786819
36786820
36788680
36788681

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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	6.42	-119.9	4	3	2	41	250.386	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	4.54	-45.33	3	3	1	40	249.378	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	6.71	-30.23	3	3	1	40	249.378	5	↓ MOL2 SDF SMILES Flexibase

28099285

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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)	-0.24	1.66	-12.12	1	5	0	64	164.168	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.21	-0.39	-42.3	0	5	-1	67	163.16	0	↓ MOL2 SDF SMILES Flexibase

20281918

Analogs

34958024
36731733
36782815
36782816
36786379

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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)	0.73	2.6	-104.23	4	3	2	45	179.267	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.73	2.01	-5.41	2	3	0	42	177.251	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.73	2.4	-48.94	3	3	1	44	178.259	2	↓ MOL2 SDF SMILES Flexibase

2583865

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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	3.53	-30.12	4	3	1	52	194.645	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	3.1	-7.3	3	3	0	51	193.637	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	3.5	-31.85	4	3	1	56	194.645	0	↓ MOL2 SDF SMILES Flexibase

32064588

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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	2.81	-8.11	3	4	0	63	203.245	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	2.89	-27.23	4	4	1	61	204.253	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.07	2.7	-108.98	5	4	2	67	205.261	1	↓ MOL2 SDF SMILES Flexibase

32099670

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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)	2.15	3.6	-6.42	3	3	0	54	191.209	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	3.3	-10.77	3	3	0	51	191.209	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	3.67	-26.42	4	3	1	52	192.217	1	↓ MOL2 SDF SMILES Flexibase

21956052

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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)	0.31	4.39	-53.62	1	6	-1	95	262.27	4	↓ MOL2 SDF SMILES Flexibase

19702776

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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)	0.41	-2.72	-45.34	2	5	-1	89	141.106	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.41	-1.6	-100.65	1	5	-2	92	140.098	1	↓ MOL2 SDF SMILES Flexibase

35122043

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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	5.7	-6.84	1	4	0	55	236.658	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.72	5.67	-7.46	1	4	0	55	236.658	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = basic
page.num = 1
catalog.name = princetonbb
filter.purchasability = purchasable

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  WHERE c.short_name LIKE 'princetonbb' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

Permalink

//zinc.docking.org/results/combination?catalog.name=princetonbb&filter.purchasability=purchasable

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "catalog.name": "princetonbb"        

    });
</script>