ZINC 12

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ZINC Item

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20890078

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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)	2.67	9.93	-24.86	1	8	0	97	468.97	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.12	7.71	-54.46	0	8	-1	100	467.962	5	↓ MOL2 SDF SMILES Flexibase

20890084

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.46	10.1	-23.68	1	8	0	97	448.552	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	7.87	-54.86	0	8	-1	100	447.544	5	↓ MOL2 SDF SMILES Flexibase

20890088

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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	11.02	-23.98	1	8	0	97	462.579	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	8.86	-54.99	0	8	-1	100	461.571	5	↓ MOL2 SDF SMILES Flexibase

20890107

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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)	2.76	9.92	-23.13	1	8	0	97	486.96	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.21	7.67	-56.06	0	8	-1	100	485.952	5	↓ MOL2 SDF SMILES Flexibase

20890112

Analogs

20890116

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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	10.81	-22.02	1	8	0	97	462.579	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	8.41	-55.9	0	8	-1	100	461.571	5	↓ MOL2 SDF SMILES Flexibase

20890116

Analogs

20890112

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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	11	-21.93	1	8	0	97	462.579	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	8.4	-55.7	0	8	-1	100	461.571	5	↓ MOL2 SDF SMILES Flexibase

20890121

Analogs

20890125

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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	9.47	-24.03	1	8	0	97	452.515	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	7.32	-55.32	0	8	-1	100	451.507	5	↓ MOL2 SDF SMILES Flexibase

20890125

Analogs

20890121

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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	9.47	-23.88	1	8	0	97	452.515	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	7.31	-54.3	0	8	-1	100	451.507	5	↓ MOL2 SDF SMILES Flexibase

20890133

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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	9.49	-25.69	1	8	0	97	452.515	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	7.27	-55	0	8	-1	100	451.507	5	↓ MOL2 SDF SMILES Flexibase

20894554

Analogs

20894557

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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)	2.91	11.14	-25.23	1	9	0	106	476.512	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	8.98	-58.27	0	9	-1	109	475.504	6	↓ MOL2 SDF SMILES Flexibase

20894557

Analogs

20894554

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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)	2.91	11.14	-25.14	1	9	0	106	476.512	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	8.98	-58.03	0	9	-1	109	475.504	6	↓ MOL2 SDF SMILES Flexibase

20894559

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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)	3.40	11.61	-26.89	1	9	0	106	492.967	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	9.38	-56.66	0	9	-1	109	491.959	6	↓ MOL2 SDF SMILES Flexibase

12032983

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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	0.07	-24.98	1	8	0	95	459.691	4	↓ MOL2 SDF SMILES Flexibase

12032984

Analogs

8903193

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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)	3.78	0.09	-26.54	1	8	0	95	459.691	4	↓ MOL2 SDF SMILES Flexibase

12032985

Analogs

17052348
9517805
5033290

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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)	4.08	3.16	-25.11	1	9	0	104	458.4	6	↓ MOL2 SDF SMILES Flexibase

12032986

Analogs

16955128
16955142
16960701
17052348
17052354

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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)	4.10	4.93	-21.98	1	9	0	104	498.343	7	↓ MOL2 SDF SMILES Flexibase

12032987

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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)	4.01	4.16	-26.78	0	10	0	121	432.318	6	↓ MOL2 SDF SMILES Flexibase

12032988

Analogs

8903442

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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)	2.22	4.31	-13.12	0	10	0	118	425.323	8	↓ MOL2 SDF SMILES Flexibase

12032989

Analogs

8903605
8903661

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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)	2.57	1.64	-31.2	1	10	0	113	420.429	6	↓ MOL2 SDF SMILES Flexibase

12032990

Analogs

8903675
8903617

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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	1.84	-33.77	1	11	0	141	405.374	5	↓ MOL2 SDF SMILES Flexibase

12032991

Analogs

9278192
9278168
5057356

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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)	3.51	1.67	-32.55	1	11	0	141	439.819	5	↓ MOL2 SDF SMILES Flexibase

36634500

Analogs

4341806

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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)	3.23	8.38	-13.96	0	6	0	66	299.309	2	↓ MOL2 SDF SMILES Flexibase

36634502

Analogs

5056653
5056598
5056607

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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)	2.62	9.67	-59.43	1	7	1	70	331.375	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	7.54	-20.01	0	7	0	69	330.367	6	↓ MOL2 SDF SMILES Flexibase

36634504

Analogs

4341791
4341788
5056653

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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)	1.71	5.51	-19.23	0	8	0	78	344.35	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.71	7.79	-60.37	1	8	1	79	345.358	4	↓ MOL2 SDF SMILES Flexibase

36634505

Analogs

4341822

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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)	3.56	8.84	-13.37	0	6	0	66	315.764	2	↓ MOL2 SDF SMILES Flexibase

36634506

Analogs

4341807
4341820

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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)	2.04	5.97	-18.86	0	8	0	78	360.805	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	8.25	-61.13	1	8	1	79	361.813	4	↓ MOL2 SDF SMILES Flexibase

36634507

Analogs

5056847

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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)	3.69	8.94	-13.24	0	6	0	66	360.215	2	↓ MOL2 SDF SMILES Flexibase

36634509

Analogs

5056886

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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)	3.85	8.11	-12.96	0	7	0	75	365.315	4	↓ MOL2 SDF SMILES Flexibase

36634511

Analogs

9517802
4341827
9517803

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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)	3.23	9.43	-57.03	1	8	1	79	397.381	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.23	7.31	-16.54	0	8	0	78	396.373	8	↓ MOL2 SDF SMILES Flexibase

36634512

Analogs

5057002
5057328

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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	8.97	-15.32	0	6	0	66	295.346	2	↓ MOL2 SDF SMILES Flexibase

36634514

Analogs

5056608
5032697

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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)	2.60	7.91	-21.35	0	6	0	66	289.245	3	↓ MOL2 SDF SMILES Flexibase

36634515

Analogs

5056609
4176231

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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	7.87	-21.58	0	6	0	66	287.229	2	↓ MOL2 SDF SMILES Flexibase

36634517

Analogs

4176231

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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	8.99	-13.07	0	6	0	66	317.299	2	↓ MOL2 SDF SMILES Flexibase

36634518

Analogs

5032710
4076591

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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)	2.73	9.99	-61.68	1	7	1	70	349.365	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	7.85	-20.96	0	7	0	69	348.357	6	↓ MOL2 SDF SMILES Flexibase

36634520

Analogs

5032710
4139831

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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)	1.83	6.12	-18.18	0	8	0	78	362.34	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.83	8.4	-59.19	1	8	1	79	363.348	4	↓ MOL2 SDF SMILES Flexibase

36634521

Analogs

4266794
4266804

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.50	11.07	-31.55	0	9	0	111	384.302	4	↓ MOL2 SDF SMILES Flexibase

36634522

Analogs

4271752
4266793
5032828

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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)	2.31	8.57	-28.38	0	7	0	79	340.293	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	9.04	-56.71	1	7	1	80	341.301	3	↓ MOL2 SDF SMILES Flexibase

36634523

Analogs

4271754

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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	8.54	-28.82	0	7	0	79	340.293	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	8.94	-61.58	1	7	1	80	341.301	3	↓ MOL2 SDF SMILES Flexibase

36634524

Analogs

4341801
4176231

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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	7.39	-23.77	0	7	0	89	288.217	2	↓ MOL2 SDF SMILES Flexibase

36634525

Analogs

4139906
4341802
4139877

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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	10.43	-27.42	0	7	0	83	367.315	4	↓ MOL2 SDF SMILES Flexibase

36634526

Analogs

4341805
5057001

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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)	3.15	9.74	-28.19	0	8	0	92	397.341	5	↓ MOL2 SDF SMILES Flexibase

36634527

Analogs

4341806
4176231

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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)	1.50	7.53	-27.26	0	7	0	83	305.244	3	↓ MOL2 SDF SMILES Flexibase

36634528

Analogs

5032832
4139890

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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)	4.22	10.87	-24.98	0	6	0	66	373.75	3	↓ MOL2 SDF SMILES Flexibase

36634529

Analogs

5057206
5057002

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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)	3.92	9.53	-15.09	0	6	0	66	309.373	2	↓ MOL2 SDF SMILES Flexibase

36634530

Analogs

4341860
5056887
5057218

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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)	3.30	10.82	-56.88	1	7	1	70	341.439	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	8.71	-17.88	0	7	0	69	340.431	6	↓ MOL2 SDF SMILES Flexibase

36634531

Analogs

5057000

Draw Identity 99% 90% 80% 70%

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)	1.89	11.06	-35.12	0	9	0	109	369.381	7	↓ MOL2 SDF SMILES Flexibase

36634532

Analogs

5057328
5057002

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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)	4.13	9.64	-15.13	0	6	0	66	309.373	2	↓ MOL2 SDF SMILES Flexibase

36634533

Analogs

4271762

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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	9.48	-26.58	0	7	0	79	332.367	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.16	9.87	-56.49	1	7	1	80	333.375	3	↓ MOL2 SDF SMILES Flexibase

36634534

Analogs

4341864
5057365

Draw Identity 99% 90% 80% 70%

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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	6.56	-18.77	0	8	0	78	374.832	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	8.84	-59.93	1	8	1	79	375.84	4	↓ MOL2 SDF SMILES Flexibase

36634535

Analogs

4341873
4341820
5057365

Draw Identity 99% 90% 80% 70%

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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)	3.69	11.25	-57.08	1	7	1	70	373.868	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 75972
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 = 75972 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=75972&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": "75972"        

    });
</script>

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