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ZINC Item

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50906604

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)	2.61	6.81	-116.26	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	5.68	-32.14	2	3	1	26	241.399	5	↓ MOL2 SDF SMILES Flexibase

50906606

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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	6.86	-116.11	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	5.51	-33.97	2	3	1	26	241.399	5	↓ MOL2 SDF SMILES Flexibase

50906607

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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	6.88	-117.07	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	5.63	-33.3	2	3	1	26	241.399	5	↓ MOL2 SDF SMILES Flexibase

50906610

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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	6.88	-116.65	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	5.54	-34.22	2	3	1	26	241.399	5	↓ MOL2 SDF SMILES Flexibase

37083509

Analogs

38202336
39141189
39141192
39706079
20073879

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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)	2.29	6.96	-101.78	3	2	2	21	198.354	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	6.59	-27.29	2	2	1	16	197.346	3	↓ MOL2 SDF SMILES Flexibase

37083510

Analogs

38202336
39141189
39141192
39706079
20073879

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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)	2.29	6.9	-108.1	3	2	2	21	198.354	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	5.78	-27.08	2	2	1	16	197.346	3	↓ MOL2 SDF SMILES Flexibase

68912276

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.28	7.21	-51.25	1	5	1	66	314.475	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.28	5.13	-14.74	0	5	0	64	313.467	7	↓ MOL2 SDF SMILES Flexibase

68912280

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.28	7.17	-44.34	1	5	1	66	314.475	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.28	5	-14.94	0	5	0	64	313.467	7	↓ MOL2 SDF SMILES Flexibase

69076606

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.46	5.37	-46.83	1	3	1	31	208.329	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	3.32	-5.19	0	3	0	30	207.321	3	↓ MOL2 SDF SMILES Flexibase

69076610

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.46	6.51	-39.54	1	3	1	31	208.329	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	3.92	-6	0	3	0	30	207.321	3	↓ MOL2 SDF SMILES Flexibase

69077870

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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)	1.30	5.52	-47.04	3	6	1	66	297.423	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	5.26	-44.26	3	6	1	66	297.423	5	↓ MOL2 SDF SMILES Flexibase

69077873

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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)	1.30	5.54	-47.73	3	6	1	66	297.423	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	5.35	-44.84	3	6	1	66	297.423	5	↓ MOL2 SDF SMILES Flexibase

69077962

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.77	10.03	-108.27	2	4	2	29	283.46	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	8.11	-31.38	1	4	1	28	282.452	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	8.35	-35.47	1	4	1	28	282.452	6	↓ MOL2 SDF SMILES Flexibase

69077964

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.77	10.07	-109.4	2	4	2	29	283.46	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	8.21	-31.73	1	4	1	28	282.452	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	8.35	-36.26	1	4	1	28	282.452	6	↓ MOL2 SDF SMILES Flexibase

69077990

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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)	1.92	7.6	-108.92	3	4	2	38	267.417	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	5.66	-32.12	2	4	1	37	266.409	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	5.9	-35.54	2	4	1	37	266.409	6	↓ MOL2 SDF SMILES Flexibase

69077994

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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)	1.92	7.62	-109.11	3	4	2	38	267.417	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	5.76	-32.56	2	4	1	37	266.409	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	5.91	-35.82	2	4	1	37	266.409	6	↓ MOL2 SDF SMILES Flexibase

69078299

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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	6.56	-45.74	3	6	1	66	325.477	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	6.3	-42.95	3	6	1	66	325.477	5	↓ MOL2 SDF SMILES Flexibase

69078304

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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	6.58	-46.5	3	6	1	66	325.477	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	6.39	-43.52	3	6	1	66	325.477	5	↓ MOL2 SDF SMILES Flexibase

69078516

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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	7.25	-43.98	2	5	1	61	321.489	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	7.01	-39.68	2	5	1	61	321.489	6	↓ MOL2 SDF SMILES Flexibase

69078518

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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	7.23	-40.84	2	5	1	61	321.489	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	6.99	-41.67	2	5	1	61	321.489	6	↓ MOL2 SDF SMILES Flexibase

69078527

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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)	2.20	5.79	-36.4	2	4	1	37	308.368	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	5.71	-34.58	2	4	1	37	308.368	6	↓ MOL2 SDF SMILES Flexibase

69078531

Analogs

44721545
44721548

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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)	2.20	5.8	-36.52	2	4	1	37	308.368	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	5.54	-34.92	2	4	1	37	308.368	6	↓ MOL2 SDF SMILES Flexibase

62954000

Analogs

42447384
42447386

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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	7.22	-112.82	3	2	2	21	212.381	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.41	5.32	-31.78	2	2	1	20	211.373	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	6.12	-29.48	2	2	1	16	211.373	3	↓ MOL2 SDF SMILES Flexibase

62954001

Analogs

42447384
42447386

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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	7.29	-113.4	3	2	2	21	212.381	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.41	5.02	-32.07	2	2	1	20	211.373	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	5.96	-31.94	2	2	1	16	211.373	3	↓ MOL2 SDF SMILES Flexibase

62954068

Analogs

42447384
42447386

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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)	2.75	7.7	-114.11	3	2	2	21	226.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	5.8	-31.73	2	2	1	20	225.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.75	6.59	-29.97	2	2	1	16	225.4	4	↓ MOL2 SDF SMILES Flexibase

62954069

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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)	2.75	7.73	-114.72	3	2	2	21	226.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	5.36	-32.23	2	2	1	20	225.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.75	6.39	-32.47	2	2	1	16	225.4	4	↓ MOL2 SDF SMILES Flexibase

62959787

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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	5.05	-32.14	2	3	1	26	241.399	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	6.18	-117.61	3	3	2	30	242.407	4	↓ MOL2 SDF SMILES Flexibase

62959788

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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	4.94	-33.91	2	3	1	26	241.399	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	6.26	-117.54	3	3	2	30	242.407	4	↓ MOL2 SDF SMILES Flexibase

62959789

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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	4.99	-33.36	2	3	1	26	241.399	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	6.25	-118.53	3	3	2	30	242.407	4	↓ MOL2 SDF SMILES Flexibase

62959790

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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	4.91	-34.23	2	3	1	26	241.399	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	6.25	-118.06	3	3	2	30	242.407	4	↓ MOL2 SDF SMILES Flexibase

62959862

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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	5.56	-32.61	2	3	1	26	255.426	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	6.68	-119	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

62959863

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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	5.35	-34.49	2	3	1	26	255.426	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	6.69	-118.88	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

62959864

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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	5.51	-33.8	2	3	1	26	255.426	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	6.75	-120.03	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

62959865

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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	5.38	-34.72	2	3	1	26	255.426	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	6.72	-119.51	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

69793377

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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)	2.08	6.91	-109.93	3	2	2	21	198.354	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	5.78	-28.19	2	2	1	16	197.346	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.08	5.34	-32.64	2	2	1	20	197.346	2	↓ MOL2 SDF SMILES Flexibase

69793379

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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)	2.08	6.98	-110.17	3	2	2	21	198.354	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	5.64	-30.67	2	2	1	16	197.346	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.08	5.06	-32.81	2	2	1	20	197.346	2	↓ MOL2 SDF SMILES Flexibase

69794540

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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)	1.78	4.74	-30.8	2	3	1	26	227.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	4.25	-35.43	2	3	1	29	227.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	5.88	-114.82	3	3	2	30	228.38	3	↓ MOL2 SDF SMILES Flexibase

69794542

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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)	1.78	4.58	-32.32	2	3	1	26	227.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	3.88	-35.21	2	3	1	29	227.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	5.92	-114.64	3	3	2	30	228.38	3	↓ MOL2 SDF SMILES Flexibase

42447384

Analogs

42447386
61820115
61820116
62954000
62954001

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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	7.09	-110.95	3	2	2	21	198.354	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	5.98	-29.27	2	2	1	16	197.346	3	↓ MOL2 SDF SMILES Flexibase

42447386

Analogs

61820115
61820116
62954000
62954001
62954068

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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	7.14	-111.49	3	2	2	21	198.354	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	5.8	-31.67	2	2	1	16	197.346	3	↓ MOL2 SDF SMILES Flexibase

42447420

Analogs

42447422
42447424
42447426
61822617
40637278

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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)	2.05	4.95	-31.8	2	3	1	26	227.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	6.07	-115.82	3	3	2	30	228.38	4	↓ MOL2 SDF SMILES Flexibase

42447422

Analogs

42447424
42447426
61822617
42447420
40637278

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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)	2.05	4.76	-33.62	2	3	1	26	227.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	6.1	-115.6	3	3	2	30	228.38	4	↓ MOL2 SDF SMILES Flexibase

42447424

Analogs

42447426
61822617
42447420
42447422
40637278

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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)	2.05	4.91	-32.93	2	3	1	26	227.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	6.14	-116.69	3	3	2	30	228.38	4	↓ MOL2 SDF SMILES Flexibase

42447426

Analogs

61822617
42447420
42447422
42447424
40637278

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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)	2.05	4.79	-33.87	2	3	1	26	227.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	6.12	-116.12	3	3	2	30	228.38	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16864
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 = 16864 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16864&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": "16864"        

    });
</script>

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