ZINC 12

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.11	-6.57	-54.35	2	6	-1	106	371.188	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	-5.99	-102.24	1	6	-2	108	370.18	4	↓ MOL2 SDF SMILES Flexibase

6728311

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	661	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OX2R_HUMAN	O43614	Orexin Receptor 2, Human	661	0.32	Binding ≤ 1μM
OX2R_HUMAN	O43614	Orexin Receptor 2, Human	661	0.32	Binding ≤ 10μM

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	8.19	-13.24	0	6	0	67	390.505	8	↓ MOL2 SDF SMILES Flexibase

6728320

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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)	3.73	-3.24	-13.79	1	6	0	75	376.478	7	↓ MOL2 SDF SMILES Flexibase

6728324

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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)	4.25	-2.88	-12.88	1	6	0	75	390.505	7	↓ MOL2 SDF SMILES Flexibase

6728329

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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)	4.27	-2.97	-18.08	1	6	0	75	390.505	8	↓ MOL2 SDF SMILES Flexibase

6728330

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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)	4.27	-2.97	-18.09	1	6	0	75	390.505	8	↓ MOL2 SDF SMILES Flexibase

6728344

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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)	3.67	-4.18	-17.11	1	6	0	75	382.869	7	↓ MOL2 SDF SMILES Flexibase

6728364

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1151039

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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	-3.44	-17	1	6	0	75	410.923	8	↓ MOL2 SDF SMILES Flexibase

6728365

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1151039

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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	-3.44	-16.99	1	6	0	75	410.923	8	↓ MOL2 SDF SMILES Flexibase

6729261

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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)	1.79	-5.7	-16.41	0	5	0	71	325.411	4	↓ MOL2 SDF SMILES Flexibase

6729462

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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	-0.49	-8.43	1	3	0	46	301.289	3	↓ MOL2 SDF SMILES Flexibase

49914736

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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)	2.85	7.91	-66.77	0	5	-1	78	304.347	5	↓ MOL2 SDF SMILES Flexibase

8980520

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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	-3.11	-24.48	2	9	0	121	493.969	10	↓ MOL2 SDF SMILES Flexibase

8980540

Analogs

8980588
15229866
3465337
3465348
3319243

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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)	2.94	-0.57	-15.54	0	7	0	83	436.917	9	↓ MOL2 SDF SMILES Flexibase

8980584

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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)	4.79	-1.83	-15.07	1	7	0	92	478.998	12	↓ MOL2 SDF SMILES Flexibase

8980588

Analogs

15229866
3465344
3465348
3465491
8980540

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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	-2.44	-15.94	1	7	0	92	422.89	9	↓ MOL2 SDF SMILES Flexibase

8980638

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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)	3.59	-1.69	-20.71	1	9	0	119	480.926	11	↓ MOL2 SDF SMILES Flexibase

8980646

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8980653
8980753
3465370

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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)	3.43	-3.17	-23.99	2	9	0	121	491.953	11	↓ MOL2 SDF SMILES Flexibase

8980653

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8980753
3465370
8980646

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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	-3.61	-24.49	2	9	0	121	479.942	10	↓ MOL2 SDF SMILES Flexibase

8980724

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8980731
8980739
8980746
3465396
3465400

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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	-3.35	-25.74	2	9	0	121	479.942	9	↓ MOL2 SDF SMILES Flexibase

8980731

Analogs

8980739
8980746
3465396
3465400

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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	-3.43	-26.48	2	9	0	121	479.942	9	↓ MOL2 SDF SMILES Flexibase

8980739

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8980746
8980724
8980731

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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)	3.53	-3.33	-25.76	2	9	0	121	493.969	10	↓ MOL2 SDF SMILES Flexibase

8980746

Analogs

8980724
8980731
8980739

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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)	3.53	-3.25	-25.02	2	9	0	121	493.969	10	↓ MOL2 SDF SMILES Flexibase

8980753

Analogs

8980646
8980653

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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)	3.67	-3.53	-24.38	2	9	0	121	493.969	11	↓ MOL2 SDF SMILES Flexibase

8980762

Analogs

8980767

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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	-4.01	-23.76	3	9	0	135	493.969	10	↓ MOL2 SDF SMILES Flexibase

8980767

Analogs

8980762

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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	-4.1	-21.25	3	9	0	135	493.969	10	↓ MOL2 SDF SMILES Flexibase

8980794

Analogs

8980801

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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)	3.94	0.31	-14.12	0	6	0	80	421.902	9	↓ MOL2 SDF SMILES Flexibase

8980801

Analogs

8980794

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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)	3.94	0.31	-13.72	0	6	0	80	421.902	9	↓ MOL2 SDF SMILES Flexibase

8980804

Analogs

16222414
3227287

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Popular Name: methyl methyl

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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)	4.03	-0.46	-10.65	0	5	0	63	365.838	7	↓ MOL2 SDF SMILES Flexibase

8981020

Analogs

8981026
21665397
21665399

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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)	3.87	-2.1	-17.09	2	8	0	110	448.541	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	-1.52	-53.53	1	8	-1	112	447.533	10	↓ MOL2 SDF SMILES Flexibase

8981026

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21665397
21665399
8981020

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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)	3.87	-2.14	-17.1	2	8	0	110	448.541	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	-1.56	-53.57	1	8	-1	112	447.533	10	↓ MOL2 SDF SMILES Flexibase

8981075

Analogs

8981082
3465554

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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)	3.62	-2.33	-17.39	2	8	0	110	434.514	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	-1.75	-54	1	8	-1	112	433.506	10	↓ MOL2 SDF SMILES Flexibase

8981082

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3465554
8981075

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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)	3.62	-2.33	-17.41	2	8	0	110	434.514	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	-1.75	-53.99	1	8	-1	112	433.506	10	↓ MOL2 SDF SMILES Flexibase

8981100

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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	-3	-17.38	2	8	0	110	434.514	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.85	-2.43	-53.74	1	8	-1	112	433.506	11	↓ MOL2 SDF SMILES Flexibase

8981111

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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)	4.07	-2.69	-17.35	2	8	0	110	448.541	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.07	-2.11	-53.68	1	8	-1	112	447.533	11	↓ MOL2 SDF SMILES Flexibase

8981118

Analogs

3465621
7976835

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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)	2.41	-3.3	-18.26	2	8	0	110	392.433	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.41	-2.72	-54.63	1	8	-1	112	391.425	8	↓ MOL2 SDF SMILES Flexibase

10504021

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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)	4.58	9.37	-13.8	1	7	0	99	405.472	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.58	9.42	-49.73	0	7	-1	101	404.464	11	↓ MOL2 SDF SMILES Flexibase

10504061

Analogs

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Popular Name: cyanomethyl cyanomethyl

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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)	3.74	-2.23	-12.67	1	6	0	96	429.679	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.74	-1.65	-37.38	0	6	-1	98	428.671	6	↓ MOL2 SDF SMILES Flexibase

10511805

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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)	3.07	-4.36	-48.3	1	8	-1	113	459.294	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.07	-3.92	-118.27	0	8	-2	116	458.286	9	↓ MOL2 SDF SMILES Flexibase

10511814

Analogs

21782034

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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)	2.26	-3.61	-51.41	1	8	-1	113	380.398	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	-3.16	-124.95	0	8	-2	116	379.39	9	↓ MOL2 SDF SMILES Flexibase

10511818

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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	-4.72	-57.91	2	10	-1	143	437.45	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	-4.27	-131.85	1	10	-2	145	436.442	10	↓ MOL2 SDF SMILES Flexibase

10511821

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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	-2.59	-46.29	1	11	-1	159	439.422	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	-2.15	-113.03	0	11	-2	161	438.414	10	↓ MOL2 SDF SMILES Flexibase

10511833

Analogs

22134264
23144407

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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)	2.32	-3.58	-51.37	1	9	-1	123	410.424	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.32	-3.14	-123.61	0	9	-2	125	409.416	10	↓ MOL2 SDF SMILES Flexibase

10511838

Analogs

10512102
21782034

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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)	2.71	-3.28	-51.45	1	8	-1	113	394.425	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	-2.84	-125.83	0	8	-2	116	393.417	9	↓ MOL2 SDF SMILES Flexibase

10511843

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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)	2.42	-2.86	-48.41	1	8	-1	113	398.388	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	-2.42	-117.33	0	8	-2	116	397.38	9	↓ MOL2 SDF SMILES Flexibase

10511847

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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)	2.40	-2.87	-49.36	1	8	-1	113	398.388	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	-2.42	-120.44	0	8	-2	116	397.38	9	↓ MOL2 SDF SMILES Flexibase

10511856

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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)	3.84	-1.83	-51.33	1	8	-1	113	436.506	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	-1.41	-124.77	0	8	-2	116	435.498	9	↓ MOL2 SDF SMILES Flexibase

10511866

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)	2.15	-4.02	-109.18	1	10	-2	154	423.399	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 2953
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 = 2953 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=2953&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": "2953"        

    });
</script>

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