ZINC 12

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ZINC Item

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40236122

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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	4.66	-44.77	3	1	1	28	247.181	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	4.35	-2.01	2	1	0	26	246.173	2	↓ MOL2 SDF SMILES Flexibase

40236124

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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	5.27	-43.32	3	1	1	28	247.181	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	4.94	-1.97	2	1	0	26	246.173	2	↓ MOL2 SDF SMILES Flexibase

40236126

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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	5.47	-44.25	3	1	1	28	247.181	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	5.14	-2	2	1	0	26	246.173	2	↓ MOL2 SDF SMILES Flexibase

40236128

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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	4.85	-43.52	3	1	1	28	247.181	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	4.54	-1.95	2	1	0	26	246.173	2	↓ MOL2 SDF SMILES Flexibase

40236507

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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)	3.99	6.38	-38.7	2	1	1	17	261.208	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.99	6.29	-1.18	1	1	0	12	260.2	3	↓ MOL2 SDF SMILES Flexibase

40236509

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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)	3.99	6.8	-38.75	2	1	1	17	261.208	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.99	5.8	-1.31	1	1	0	12	260.2	3	↓ MOL2 SDF SMILES Flexibase

40236511

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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)	3.99	6.95	-38.3	2	1	1	17	261.208	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.99	6.48	-1.07	1	1	0	12	260.2	3	↓ MOL2 SDF SMILES Flexibase

40236513

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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)	3.99	6.56	-38.02	2	1	1	17	261.208	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.99	7	-1.04	1	1	0	12	260.2	3	↓ MOL2 SDF SMILES Flexibase

40236706

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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)	3.38	6.16	-39.07	2	1	1	17	247.181	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	5.12	-1.41	1	1	0	12	246.173	3	↓ MOL2 SDF SMILES Flexibase

40236708

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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)	3.38	6.14	-38.5	2	1	1	17	247.181	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	5.06	-2.18	1	1	0	12	246.173	3	↓ MOL2 SDF SMILES Flexibase

40236861

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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)	4.37	7.23	-37.13	2	1	1	17	275.235	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.37	6.03	-1.38	1	1	0	12	274.227	4	↓ MOL2 SDF SMILES Flexibase

40236862

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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)	4.37	7.41	-36.44	2	1	1	17	275.235	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.37	6.28	-1.61	1	1	0	12	274.227	4	↓ MOL2 SDF SMILES Flexibase

40236864

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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)	4.37	7.8	-36.79	2	1	1	17	275.235	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.37	6.64	-1.31	1	1	0	12	274.227	4	↓ MOL2 SDF SMILES Flexibase

40236866

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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)	4.37	7.65	-37.15	2	1	1	17	275.235	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.37	6.6	-1.73	1	1	0	12	274.227	4	↓ MOL2 SDF SMILES Flexibase

40237021

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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)	3.76	7.13	-36.33	2	1	1	17	261.208	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.76	6.71	-1.03	1	1	0	12	260.2	4	↓ MOL2 SDF SMILES Flexibase

40237023

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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)	3.76	7.13	-36.28	2	1	1	17	261.208	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.76	5.99	-1.71	1	1	0	12	260.2	4	↓ MOL2 SDF SMILES Flexibase

40237128

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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)	4.87	7.98	-37.78	2	1	1	17	289.262	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.87	6.79	-1.2	1	1	0	12	288.254	5	↓ MOL2 SDF SMILES Flexibase

40237130

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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)	4.87	8.17	-37.08	2	1	1	17	289.262	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.87	7.03	-1.47	1	1	0	12	288.254	5	↓ MOL2 SDF SMILES Flexibase

40237132

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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)	4.87	8.55	-37.44	2	1	1	17	289.262	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.87	7.37	-1.2	1	1	0	12	288.254	5	↓ MOL2 SDF SMILES Flexibase

40237134

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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)	4.87	8.4	-37.83	2	1	1	17	289.262	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.87	7.23	-1.38	1	1	0	12	288.254	5	↓ MOL2 SDF SMILES Flexibase

40237230

Analogs

40237232

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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)	4.26	7.89	-36.9	2	1	1	17	275.235	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.26	6.69	-1.22	1	1	0	12	274.227	5	↓ MOL2 SDF SMILES Flexibase

40237232

Analogs

40237230

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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)	4.26	7.89	-36.91	2	1	1	17	275.235	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.26	6.72	-1.57	1	1	0	12	274.227	5	↓ MOL2 SDF SMILES Flexibase

35498344

Analogs

35498346
35498513
35498515
35498288
35498290

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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)	3.25	6.06	-38.87	2	1	1	17	202.73	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	5.02	-1.38	1	1	0	12	201.722	3	↓ MOL2 SDF SMILES Flexibase

35498346

Analogs

35498513
35498515
35498288
35498290
35498292

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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)	3.25	6.03	-38.38	2	1	1	17	202.73	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	4.95	-2.09	1	1	0	12	201.722	3	↓ MOL2 SDF SMILES Flexibase

35498480

Analogs

35498482
35498484
35498486

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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)	3.86	6.27	-38.63	2	1	1	17	216.757	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	6.19	-1.17	1	1	0	12	215.749	3	↓ MOL2 SDF SMILES Flexibase

35498482

Analogs

35498484
35498486
35498480

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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)	3.86	6.7	-38.66	2	1	1	17	216.757	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	5.69	-1.3	1	1	0	12	215.749	3	↓ MOL2 SDF SMILES Flexibase

35498484

Analogs

35498486
35498480
35498482

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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)	3.86	6.85	-38.18	2	1	1	17	216.757	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	6.38	-1.1	1	1	0	12	215.749	3	↓ MOL2 SDF SMILES Flexibase

35498486

Analogs

35498480
35498482
35498484

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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)	3.86	6.46	-37.89	2	1	1	17	216.757	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	6.89	-1	1	1	0	12	215.749	3	↓ MOL2 SDF SMILES Flexibase

19726169

Analogs

19726170

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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)	1.48	4.41	-46.72	3	1	1	28	168.285	3	↓ MOL2 SDF SMILES Flexibase

19726170

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19726169

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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)	1.48	4.37	-42.22	3	1	1	28	168.285	3	↓ MOL2 SDF SMILES Flexibase

19726453

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19726454

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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	6.16	-48.86	0	2	-1	40	181.236	3	↓ MOL2 SDF SMILES Flexibase

19726454

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19726453

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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	6.13	-47.12	0	2	-1	40	181.236	3	↓ MOL2 SDF SMILES Flexibase

36156547

Analogs

36156654
36156657
36157676
36157679
40257690

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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)	2.70	3.91	-2.31	1	1	0	20	188.679	2	↓ MOL2 SDF SMILES Flexibase

36156549

Analogs

36156654
36156657
36157676
36157679

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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)	2.70	4.17	-2.21	1	1	0	20	188.679	2	↓ MOL2 SDF SMILES Flexibase

36162812

Analogs

36163353
36163355
36171986
36171988

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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)	2.83	4.01	-2.34	1	1	0	20	233.13	2	↓ MOL2 SDF SMILES Flexibase

36162815

Analogs

36163353
36163355
36171986
36171988

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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)	2.83	4.27	-2.25	1	1	0	20	233.13	2	↓ MOL2 SDF SMILES Flexibase

54417227

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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)	1.50	3.21	-44.47	3	2	1	31	211.354	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.50	5.45	-116.17	4	2	2	32	212.362	5	↓ MOL2 SDF SMILES Flexibase

54417229

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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)	1.50	3.31	-43.86	3	2	1	31	211.354	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.50	5.6	-114.06	4	2	2	32	212.362	5	↓ MOL2 SDF SMILES Flexibase

61377967

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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)	2.46	6.16	-34.44	2	3	1	26	269.434	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	4.95	-36.15	2	3	1	29	269.434	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	3.74	-3.33	1	3	0	24	268.426	9	↓ MOL2 SDF SMILES Flexibase

61377969

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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)	2.46	6.36	-34.42	2	3	1	26	269.434	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	5.16	-36.24	2	3	1	29	269.434	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	4	-3.35	1	3	0	24	268.426	9	↓ MOL2 SDF SMILES Flexibase

63099783

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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)	3.64	7.37	-41.51	2	1	1	17	250.309	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	6.19	-3.12	1	1	0	12	249.301	6	↓ MOL2 SDF SMILES Flexibase

63099784

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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)	3.64	7.54	-41.03	2	1	1	17	250.309	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	6.34	-2.79	1	1	0	12	249.301	6	↓ MOL2 SDF SMILES Flexibase

69678500

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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)	3.42	6.51	-2.46	1	1	0	12	219.353	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	7.32	-32.66	2	1	1	17	220.361	4	↓ MOL2 SDF SMILES Flexibase

69678504

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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)	3.42	6.6	-2.36	1	1	0	12	219.353	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	7.31	-30.29	2	1	1	17	220.361	4	↓ MOL2 SDF SMILES Flexibase

69767797

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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)	2.88	7.51	-38.12	2	1	1	17	206.334	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	6.56	-2.74	1	1	0	12	205.326	5	↓ MOL2 SDF SMILES Flexibase

69767800

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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)	2.88	7.68	-37.62	2	1	1	17	206.334	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	6.53	-2.98	1	1	0	12	205.326	5	↓ MOL2 SDF SMILES Flexibase

69801310

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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)	2.48	5.06	-39.73	2	2	1	20	225.381	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	3.6	-2.05	1	2	0	15	224.373	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	7.32	-111.47	3	2	2	21	226.389	6	↓ MOL2 SDF SMILES Flexibase

69801312

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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)	2.48	5.19	-39.02	2	2	1	20	225.381	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	3.75	-2	1	2	0	15	224.373	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	7.46	-109.33	3	2	2	21	226.389	6	↓ MOL2 SDF SMILES Flexibase

41203696

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41203699

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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)	3.28	7.74	-2.58	0	0	0	0	186.707	3	↓ MOL2 SDF SMILES Flexibase

41203699

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41203696

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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)	3.28	7.53	-1.67	0	0	0	0	186.707	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 13175
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 = 13175 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=13175&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": "13175"        

    });
</script>

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