ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

162

Analogs

2020010

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Popular Name: Clibucaine Clibucaine

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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)	5.16	0.34	-32.29	2	3	1	33	316.252	4	↓ MOL2 SDF SMILES Flexibase

823

Analogs

1846083

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Popular Name: caine caine

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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	2.06	-39.04	2	4	1	42	305.442	5	↓ MOL2 SDF SMILES Flexibase

19432617

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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)	2.10	6.6	-55.79	4	4	1	60	292.428	5	↓ MOL2 SDF SMILES Flexibase

36128442

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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	2.21	-110.59	6	5	2	81	279.384	5	↓ MOL2 SDF SMILES Flexibase

36128443

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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	2.21	-110.19	6	5	2	81	279.384	5	↓ MOL2 SDF SMILES Flexibase

36128446

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)	0.36	2.02	-93.6	6	5	2	81	279.384	5	↓ MOL2 SDF SMILES Flexibase

36128447

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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	2.02	-93.53	6	5	2	81	279.384	5	↓ MOL2 SDF SMILES Flexibase

36128452

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	2.03	-99	6	5	2	81	279.384	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.34	1.62	-43.99	5	5	1	80	278.376	5	↓ MOL2 SDF SMILES Flexibase

36128453

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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	2.03	-99.08	6	5	2	81	279.384	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.34	1.62	-44.05	5	5	1	80	278.376	5	↓ MOL2 SDF SMILES Flexibase

36643877

Analogs

42163127
42163129

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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)	0.58	4.06	-45.19	3	4	1	54	267.324	4	↓ MOL2 SDF SMILES Flexibase

13009295

Analogs

13009297

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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)	3.33	9.65	-47.5	2	5	1	60	402.284	7	↓ MOL2 SDF SMILES Flexibase

13009297

Analogs

13009295

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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)	3.33	9.41	-45.85	2	5	1	60	402.284	7	↓ MOL2 SDF SMILES Flexibase

36754096

Analogs

36790614
36790615
37022704
19846769
19846846

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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)	0.44	2.76	-53.26	4	5	1	84	273.36	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.44	4.99	-122.21	5	5	2	85	274.368	4	↓ MOL2 SDF SMILES Flexibase

36754098

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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	2.81	-48.15	4	5	1	84	273.36	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.39	5.04	-113.94	5	5	2	85	274.368	4	↓ MOL2 SDF SMILES Flexibase

36754100

Analogs

48399479
22197370
22198196
22197646

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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)	1.97	3.49	-47.86	4	4	1	60	317.24	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	5.73	-114.15	5	4	2	61	318.248	4	↓ MOL2 SDF SMILES Flexibase

36754102

Analogs

51953162
4863731

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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	3.75	-48.96	4	4	1	60	317.24	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.94	5.98	-112.08	5	4	2	61	318.248	4	↓ MOL2 SDF SMILES Flexibase

36754104

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)	0.69	1.8	-48.96	4	5	1	69	278.376	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.69	4.03	-113.36	5	5	2	70	279.384	5	↓ MOL2 SDF SMILES Flexibase

36754266

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)	1.57	4.05	-49.71	4	4	1	60	276.404	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	5.3	-34.33	4	4	1	60	276.404	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	5.63	-105.3	5	4	2	61	277.412	4	↓ MOL2 SDF SMILES Flexibase

36754347

Analogs

176636

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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)	0.80	2.48	-47.9	4	4	1	60	266.34	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.80	4.72	-113.52	5	4	2	61	267.348	4	↓ MOL2 SDF SMILES Flexibase

36754349

Analogs

2786667

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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)	0.82	2.42	-49.32	4	4	1	60	266.34	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.82	4.65	-116.79	5	4	2	61	267.348	4	↓ MOL2 SDF SMILES Flexibase

36754353

Analogs

365741

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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)	0.68	2.35	-49.83	4	4	1	60	248.35	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.68	4.59	-115.01	5	4	2	61	249.358	4	↓ MOL2 SDF SMILES Flexibase

36754370

Analogs

48399481
453371

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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)	1.34	2.87	-48.89	4	4	1	60	282.795	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.34	5.11	-116.02	5	4	2	61	283.803	4	↓ MOL2 SDF SMILES Flexibase

36754372

Analogs

51953162
4725145

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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)	1.31	2.98	-47.43	4	4	1	60	282.795	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.31	5.22	-113.04	5	4	2	61	283.803	4	↓ MOL2 SDF SMILES Flexibase

37082745

Analogs

22161805
20261046

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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	7.26	-40.31	4	4	1	60	290.431	5	↓ MOL2 SDF SMILES Flexibase

37082746

Analogs

22161805
20261046

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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	7.28	-40.29	4	4	1	60	290.431	5	↓ MOL2 SDF SMILES Flexibase

37082749

Analogs

22152755
21810408

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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)	2.87	6.93	-37.27	4	4	1	60	310.849	5	↓ MOL2 SDF SMILES Flexibase

37082750

Analogs

22152755
21810408

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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)	2.87	6.94	-37.32	4	4	1	60	310.849	5	↓ MOL2 SDF SMILES Flexibase

37082751

Analogs

22194248
50167

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.28	6.9	-40.92	4	4	1	60	310.849	5	↓ MOL2 SDF SMILES Flexibase

37082752

Analogs

22194248
50167

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.28	6.91	-41.04	4	4	1	60	310.849	5	↓ MOL2 SDF SMILES Flexibase

37082755

Analogs

21789806
51678

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.28	7.09	-41.94	4	4	1	60	310.849	5	↓ MOL2 SDF SMILES Flexibase

37082756

Analogs

21789806
51678

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.28	7.12	-41.93	4	4	1	60	310.849	5	↓ MOL2 SDF SMILES Flexibase

37082759

Analogs

51127555
22155356
22155360

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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)	2.77	6.4	-41.99	4	4	1	60	294.394	5	↓ MOL2 SDF SMILES Flexibase

37082760

Analogs

51127555
22155356
22155360

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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)	2.77	6.41	-41.95	4	4	1	60	294.394	5	↓ MOL2 SDF SMILES Flexibase

37082761

Analogs

19258778
22152987

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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)	2.77	6.66	-42.76	4	4	1	60	294.394	5	↓ MOL2 SDF SMILES Flexibase

37082762

Analogs

19258778
22152987

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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)	2.77	6.68	-42.74	4	4	1	60	294.394	5	↓ MOL2 SDF SMILES Flexibase

37082765

Analogs

22152853
22152857

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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)	2.36	6.41	-38.3	4	4	1	60	294.394	5	↓ MOL2 SDF SMILES Flexibase

37082766

Analogs

22152853
22152857

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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)	2.36	6.42	-38.41	4	4	1	60	294.394	5	↓ MOL2 SDF SMILES Flexibase

37082773

Analogs

19277747
256677

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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)	2.64	7.13	-39.7	4	4	1	60	290.431	5	↓ MOL2 SDF SMILES Flexibase

37082774

Analogs

19277747
256677

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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)	2.64	7.16	-39.69	4	4	1	60	290.431	5	↓ MOL2 SDF SMILES Flexibase

37082777

Analogs

40024981
4579029

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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)	2.27	6.31	-39.26	4	4	1	60	276.404	5	↓ MOL2 SDF SMILES Flexibase

37082778

Analogs

40024981
4579029

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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)	2.27	6.32	-39.23	4	4	1	60	276.404	5	↓ MOL2 SDF SMILES Flexibase

37082781

Analogs

27798

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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)	2.64	7.14	-40.04	4	4	1	60	290.431	5	↓ MOL2 SDF SMILES Flexibase

37082782

Analogs

27798

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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)	2.64	7.16	-39.98	4	4	1	60	290.431	5	↓ MOL2 SDF SMILES Flexibase

37082785

Analogs

21789806
22156106
22156107

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.28	7.11	-41.93	4	4	1	60	310.849	5	↓ MOL2 SDF SMILES Flexibase

37082786

Analogs

21789806
22156106
22156107

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.28	7.13	-41.87	4	4	1	60	310.849	5	↓ MOL2 SDF SMILES Flexibase

37082789

Analogs

22219416
22219419

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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	6.58	-40.15	4	4	1	60	276.404	5	↓ MOL2 SDF SMILES Flexibase

37082790

Analogs

22219416
22219419

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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	6.61	-40.11	4	4	1	60	276.404	5	↓ MOL2 SDF SMILES Flexibase

37082793

Analogs

22168568

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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)	2.24	6.31	-39.54	4	4	1	60	276.404	5	↓ MOL2 SDF SMILES Flexibase

37082794

Analogs

22168568

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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)	2.24	6.32	-39.62	4	4	1	60	276.404	5	↓ MOL2 SDF SMILES Flexibase

37082863

Analogs

20265097
22152206
22152210

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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)	2.35	6.47	-95.82	5	4	2	61	291.439	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.35	6.07	-39.73	4	4	1	60	290.431	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 135
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 = 135 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=135&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": "135"        

    });
</script>

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