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ZINC Item

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751981

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.45	7.77	-14.52	1	7	100	433.917	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.45	7.76	-13.49	1	7	100	433.917	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.45	7.73	-12.5	1	7	100	433.917	3	↓ MOL2 SDF SMILES Flexibase

6541156

Analogs

6542188
24102823
24102825

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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	1.07	-52.05	0	5	-1	77	264.301	5	↓ MOL2 SDF SMILES Flexibase

10497857

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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)	2.38	9.48	-13.5	0	8	0	99	410.426	8	↓ MOL2 SDF SMILES Flexibase

10497893

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10497894

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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)	2.21	8.09	-14.04	1	11	0	137	460.487	10	↓ MOL2 SDF SMILES Flexibase

10497894

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10497893

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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)	2.21	8.83	-14.01	1	11	0	137	460.487	10	↓ MOL2 SDF SMILES Flexibase

10497897

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10497898

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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)	4.50	13.92	-14.78	1	7	0	93	474.557	9	↓ MOL2 SDF SMILES Flexibase

10497898

Analogs

10497897

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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)	4.50	14.6	-14.86	1	7	0	93	474.557	9	↓ MOL2 SDF SMILES Flexibase

10497901

Analogs

10497902

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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)	1.36	9.86	-13.9	0	9	0	108	417.462	7	↓ MOL2 SDF SMILES Flexibase

10497902

Analogs

10497901

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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)	1.36	10.5	-13.9	0	9	0	108	417.462	7	↓ MOL2 SDF SMILES Flexibase

10971967

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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)	3.81	10.54	-20.64	1	6	0	79	449.454	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	9.64	-52.44	0	6	-1	86	448.446	6	↓ MOL2 SDF SMILES Flexibase

52899500

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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)	0.89	6.58	-48.59	3	4	1	65	285.367	4	↓ MOL2 SDF SMILES Flexibase

52925567

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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	1.86	-9.5	1	5	0	67	239.271	5	↓ MOL2 SDF SMILES Flexibase

17970988

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.47	8.39	-55.53	8	-1	104	360.353	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.47	8.41	-57.88	8	-1	104	360.353	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.47	8.4	-55.52	8	-1	104	360.353	2	↓ MOL2 SDF SMILES Flexibase

17971396

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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)	2.45	9.78	-19.65	1	7	0	84	406.467	4	↓ MOL2 SDF SMILES Flexibase

17971471

Analogs

4173853

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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)	3.14	8.98	-52.45	0	5	-1	78	298.318	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.14	8.7	-50.32	0	5	-1	78	298.318	2	↓ MOL2 SDF SMILES Flexibase

17974163

Analogs

12641356

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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)	2.53	8.61	-17.98	1	7	0	87	457.836	6	↓ MOL2 SDF SMILES Flexibase

17974358

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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)	2.80	9.08	-18.32	1	7	0	87	471.863	7	↓ MOL2 SDF SMILES Flexibase

17975706

Analogs

6219845

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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)	1.91	7.79	-6.78	0	3	0	37	241.29	2	↓ MOL2 SDF SMILES Flexibase

17975708

Analogs

6219845

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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)	1.91	7.76	-5.75	0	3	0	37	241.29	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.91	7.76	-5.76	0	3	0	37	241.29	2	↓ MOL2 SDF SMILES Flexibase

17975714

Analogs

39894744
39894745
39894746

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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)	2.09	7.73	-55.68	0	5	-1	78	270.264	2	↓ MOL2 SDF SMILES Flexibase

17975720

Analogs

26503967
26503971
26503974
26503978

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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)	2.61	8.33	-8.47	0	3	0	37	241.29	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.61	8.33	-8.43	0	3	0	37	241.29	1	↓ MOL2 SDF SMILES Flexibase

17975726

Analogs

41654736

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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)	2.63	7.82	-6.85	0	3	0	37	241.29	1	↓ MOL2 SDF SMILES Flexibase

17975735

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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)	3.96	10.01	-7.32	0	4	0	47	319.36	3	↓ MOL2 SDF SMILES Flexibase

17975744

Analogs

26504027
26504031
26504035
26504038

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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)	1.94	4.57	-9.75	1	4	0	58	243.262	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.94	4.57	-10.22	1	4	0	58	243.262	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	5.31	-54.11	0	4	-1	60	242.254	1	↓ MOL2 SDF SMILES Flexibase

17975753

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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)	2.14	7.84	-9.95	0	6	0	83	272.26	2	↓ MOL2 SDF SMILES Flexibase

17975762

Analogs

26103116
26103124
36683034

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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)	2.21	6.72	-10.74	0	4	0	47	257.289	2	↓ MOL2 SDF SMILES Flexibase

17975770

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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	9.85	-9.74	0	4	0	50	318.376	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.88	9.85	-9.75	0	4	0	50	318.376	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.88	10.31	-37.79	1	4	1	52	319.384	3	↓ MOL2 SDF SMILES Flexibase

17975778

Analogs

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Popular Name: phenacyl phenacyl

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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)	3.52	12.42	-11.69	0	6	0	81	389.407	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.52	12.42	-11.72	0	6	0	81	389.407	6	↓ MOL2 SDF SMILES Flexibase

17975787

Analogs

26504042
26504046
26504050
26504054

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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)	3.03	9	-8.58	0	3	0	37	255.317	1	↓ MOL2 SDF SMILES Flexibase

17975796

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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)	4.18	12.94	-13.86	0	6	0	81	423.852	6	↓ MOL2 SDF SMILES Flexibase

17975799

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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)	4.18	12.92	-12.39	0	6	0	81	423.852	6	↓ MOL2 SDF SMILES Flexibase

17975805

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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)	4.31	13.03	-12.32	0	6	0	81	468.303	6	↓ MOL2 SDF SMILES Flexibase

17975815

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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)	3.66	13	-15.87	0	6	0	81	389.407	6	↓ MOL2 SDF SMILES Flexibase

17975824

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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)	3.46	13.12	-17.95	0	9	0	127	434.404	7	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.46	13.12	-17.94	0	9	0	127	434.404	7	↓ MOL2 SDF SMILES Flexibase

17975834

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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)	2.59	5.08	-9.22	1	4	0	58	277.707	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.59	5.08	-8.81	1	4	0	58	277.707	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.59	5.85	-47.83	0	4	-1	60	276.699	1	↓ MOL2 SDF SMILES Flexibase

17975842

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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)	3.03	8.99	-8.4	0	3	0	37	255.317	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.03	8.99	-8.39	0	3	0	37	255.317	1	↓ MOL2 SDF SMILES Flexibase

17975851

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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)	3.03	8.38	-7.02	0	3	0	37	255.317	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.03	8.38	-7.03	0	3	0	37	255.317	1	↓ MOL2 SDF SMILES Flexibase

17975860

Analogs

26503967
26503971
26503974
26503978

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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)	3.01	9.39	-8.54	0	3	0	37	255.317	1	↓ MOL2 SDF SMILES Flexibase

17975868

Analogs

39894580
39894581
39894583

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.35	7.81	-10.92	0	5	64	285.299	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.35	7.8	-10.91	0	5	64	285.299	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.96	3.98	-10.99	2	5	72	285.299	3	↓ MOL2 SDF SMILES Flexibase

17975877

Analogs

39894588
39894589
39894590
39894591
39894692

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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)	2.38	7.82	-8.16	0	5	0	64	285.299	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.38	7.82	-8.16	0	5	0	64	285.299	3	↓ MOL2 SDF SMILES Flexibase

17975885

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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	9.55	-7.65	0	5	0	64	313.353	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.25	9.55	-7.68	0	5	0	64	313.353	5	↓ MOL2 SDF SMILES Flexibase

17975891

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.43	7.07	-5.86	1	4	0	49	270.332	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.43	7.06	-5.98	1	4	0	49	270.332	3	↓ MOL2 SDF SMILES Flexibase

17975900

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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	9.27	-10.82	0	5	0	58	298.342	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.58	8.27	-10.71	0	5	0	58	298.342	3	↓ MOL2 SDF SMILES Flexibase

17975909

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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)	2.38	7.18	-5.81	1	4	0	49	270.332	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.38	7.17	-5.96	1	4	0	49	270.332	3	↓ MOL2 SDF SMILES Flexibase

17975917

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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)	3.03	7.5	-6.47	1	4	0	49	304.777	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.03	7.49	-6.53	1	4	0	49	304.777	3	↓ MOL2 SDF SMILES Flexibase

17975925

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.63	6.91	-6.38	1	4	0	49	290.75	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.63	6.9	-6.41	1	4	0	49	290.75	3	↓ MOL2 SDF SMILES Flexibase

17975936

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.04	5.68	-7.31	1	5	59	286.331	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.04	5.7	-8.27	1	5	59	286.331	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.04	5.68	-7.45	1	5	59	286.331	4	↓ MOL2 SDF SMILES Flexibase

17975947

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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	7.03	-10.07	1	6	0	76	314.341	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.15	7.04	-9.89	1	6	0	76	314.341	5	↓ MOL2 SDF SMILES Flexibase

17976012

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)	3.46	13.13	-15.28	0	9	0	127	434.404	7	↓ MOL2 SDF SMILES Flexibase

17976061

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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)	3.08	8.18	-6.79	0	3	0	37	295.26	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1292
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 = 1292 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1292&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": "1292"        

    });
</script>

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