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ZINC Item

Suppliers, Protomers, & Similar Substances

5562309

Analogs

2409632

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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)	-1.51	9.37	-33.34	3	7	1	93	378.387	3	↓ MOL2 SDF SMILES Flexibase

5562434

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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)	-0.62	10.67	-31.87	3	7	1	93	408.869	4	↓ MOL2 SDF SMILES Flexibase

5562470

Analogs

5047173

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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)	-1.57	8.49	-32.9	3	9	1	112	418.433	3	↓ MOL2 SDF SMILES Flexibase

6051097

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)	-0.83	10.17	-27.76	3	8	1	103	412.514	9	↓ MOL2 SDF SMILES Flexibase

49629740

Analogs

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Popular Name: ethyl ethyl

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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)	-1.77	11.36	-26.49	1	8	1	94	369.401	5	↓ MOL2 SDF SMILES Flexibase

49629743

Analogs

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Popular Name: ethyl ethyl

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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	11.94	-28.35	1	9	1	107	407.406	6	↓ MOL2 SDF SMILES Flexibase

20118372

Analogs

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Popular Name: ethyl ethyl

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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)	0.79	14.2	-29.92	1	9	1	107	514.356	8	↓ MOL2 SDF SMILES Flexibase

20118517

Analogs

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Popular Name: ethyl ethyl

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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)	-1.70	9.23	-30.29	2	9	1	103	426.497	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.70	11.57	-96	3	9	2	104	427.505	7	↓ MOL2 SDF SMILES Flexibase

19454540

Analogs

24193151
34989405
34989417

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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	6.24	-29.14	3	9	1	106	411.486	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.65	8.59	-81.59	4	9	2	107	412.494	5	↓ MOL2 SDF SMILES Flexibase

20002662

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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)	-1.24	8.78	-32.12	2	7	1	98	381.437	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	8.71	-21.22	1	7	0	97	380.429	3	↓ MOL2 SDF SMILES Flexibase

20002667

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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)	-0.56	9.28	-32.75	2	7	1	98	415.882	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	9.23	-18.76	1	7	0	97	414.874	3	↓ MOL2 SDF SMILES Flexibase

20002674

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)	-0.79	9.45	-31.89	2	7	1	98	395.464	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	9.39	-21.08	1	7	0	97	394.456	3	↓ MOL2 SDF SMILES Flexibase

20002681

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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)	-0.76	9.93	-33.66	2	8	1	112	433.469	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	9.73	-23.02	1	8	0	110	432.461	4	↓ MOL2 SDF SMILES Flexibase

20002713

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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)	-1.26	10.18	-36.68	2	8	1	111	444.496	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.22	9.94	-25.35	1	8	0	110	443.488	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.26	10.65	-93.93	3	8	2	113	445.504	4	↓ MOL2 SDF SMILES Flexibase

20002719

Analogs

19938783

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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)	-0.36	10.59	-32.53	2	8	1	112	447.496	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.12	10.37	-21.68	1	8	0	110	446.488	4	↓ MOL2 SDF SMILES Flexibase

20002737

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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)	-0.37	10.81	-31.16	2	7	1	98	409.491	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	10.45	-20.63	1	7	0	97	408.483	4	↓ MOL2 SDF SMILES Flexibase

20002751

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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	10.59	-33.41	2	8	1	112	447.496	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	10.41	-22.88	1	8	0	110	446.488	4	↓ MOL2 SDF SMILES Flexibase

20002776

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)	-0.34	10.4	-30.74	2	7	1	98	409.491	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.14	10.33	-20.29	1	7	0	97	408.483	4	↓ MOL2 SDF SMILES Flexibase

20236546

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)	-0.39	10.91	-30.87	2	8	1	108	465.555	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.09	10.67	-23.91	1	8	0	107	464.547	4	↓ MOL2 SDF SMILES Flexibase

20236553

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)	-0.39	10.82	-32.1	2	8	1	108	465.555	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.09	10.6	-22.54	1	8	0	107	464.547	4	↓ MOL2 SDF SMILES Flexibase

20236558

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)	-0.74	9.52	-31.73	2	7	1	98	395.464	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	9.46	-21.13	1	7	0	97	394.456	4	↓ MOL2 SDF SMILES Flexibase

20236774

Analogs

704033
704034

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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)	-0.84	10.24	-31.18	2	8	1	108	451.528	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	9.99	-24	1	8	0	107	450.52	4	↓ MOL2 SDF SMILES Flexibase

20358163

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)	-0.55	13.23	-26.05	1	10	1	116	479.513	10	↓ MOL2 SDF SMILES Flexibase

20358174

Analogs

8917987
9215747

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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)	-0.63	11.63	-29.51	3	9	1	112	488.568	7	↓ MOL2 SDF SMILES Flexibase

20358187

Analogs

8665010

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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)	0.76	14.64	-24.49	3	7	1	93	484.967	5	↓ MOL2 SDF SMILES Flexibase

20358193

Analogs

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Popular Name: ethyl ethyl

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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)	0.25	13.97	-24.62	1	9	1	107	449.487	8	↓ MOL2 SDF SMILES Flexibase

20358194

Analogs

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Popular Name: ethyl ethyl

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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)	1.37	15.25	-27.98	1	7	1	77	451.572	10	↓ MOL2 SDF SMILES Flexibase

20358229

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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)	-0.76	11.3	-33.48	1	8	1	104	388.407	4	↓ MOL2 SDF SMILES Flexibase

20358333

Analogs

33780189
33882136
33889727
34378154
34688523

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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)	-1.28	11.58	-79.39	4	8	2	98	422.533	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.28	9.3	-27.91	3	8	1	97	421.525	6	↓ MOL2 SDF SMILES Flexibase

20358361

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)	-1.43	9.34	-32.32	3	9	1	106	491.547	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.43	11.69	-103.54	4	9	2	107	492.555	6	↓ MOL2 SDF SMILES Flexibase

20358374

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)	0.76	15.22	-29.88	1	9	1	107	463.514	9	↓ MOL2 SDF SMILES Flexibase

20358410

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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)	-0.96	9.71	-29.71	3	9	1	106	508.002	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.96	12.05	-99.91	4	9	2	107	509.01	6	↓ MOL2 SDF SMILES Flexibase

20358413

Analogs

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Popular Name: ethyl ethyl

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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)	0.25	15.04	-34.21	1	10	1	112	519.578	11	↓ MOL2 SDF SMILES Flexibase

20358548

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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)	-1.26	9.38	-32.94	3	10	1	115	517.61	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.26	11.72	-98.04	4	10	2	116	518.618	8	↓ MOL2 SDF SMILES Flexibase

20358860

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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	11.25	-34.61	1	9	1	114	432.46	7	↓ MOL2 SDF SMILES Flexibase

20359633

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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)	0.59	11.61	-31.59	2	7	1	98	500.398	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.07	11.39	-18.9	1	7	0	97	499.39	3	↓ MOL2 SDF SMILES Flexibase

20359882

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)	0.99	12.16	-30.76	2	7	1	98	514.425	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	11.99	-18.09	1	7	0	97	513.417	3	↓ MOL2 SDF SMILES Flexibase

20360085

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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)	1.03	11.8	-31.78	2	7	1	98	502.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.51	11.74	-17.73	1	7	0	97	501.406	5	↓ MOL2 SDF SMILES Flexibase

2082569

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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)	-0.47	10.56	-41.33	2	9	0	125	475.559	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.53	11.47	-37.01	3	9	1	119	476.567	5	↓ MOL2 SDF SMILES Flexibase

2091520

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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)	-0.36	12.37	-36.62	3	10	1	121	540.6	9	↓ MOL2 SDF SMILES Flexibase

2091915

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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)	-0.01	13.83	-36.22	3	9	1	112	524.601	9	↓ MOL2 SDF SMILES Flexibase

2092158

Analogs

2152778
2405126
4553121

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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)	-1.63	9.94	-29.9	2	8	1	100	371.417	7	↓ MOL2 SDF SMILES Flexibase

2092178

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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)	-1.40	9.21	-33	3	8	1	103	404.45	5	↓ MOL2 SDF SMILES Flexibase

2092709

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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)	0.55	13.94	-33.27	3	8	1	103	494.575	7	↓ MOL2 SDF SMILES Flexibase

2092711

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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)	0.55	13.93	-33.2	3	8	1	103	494.575	7	↓ MOL2 SDF SMILES Flexibase

2092870

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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)	-1.56	9.8	-37.82	3	10	1	121	492.556	10	↓ MOL2 SDF SMILES Flexibase

2092957

Analogs

2393081
1274543

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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)	-1.46	11.39	-39.99	3	10	1	125	511.562	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.46	11.83	-96.6	4	10	2	126	512.57	8	↓ MOL2 SDF SMILES Flexibase

2093048

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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)	-1.00	10.03	-32.08	3	8	1	103	418.477	5	↓ MOL2 SDF SMILES Flexibase

2093671

Analogs

2152481
2386400
2397793

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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)	0.40	13.84	-34.97	3	8	1	103	494.575	8	↓ MOL2 SDF SMILES Flexibase

2094134

Analogs

2148115

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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)	-1.17	11.4	-36.11	2	9	1	109	435.46	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1743
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 = 1743 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1743&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": "1743"        

    });
</script>

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