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ZINC Item

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34560896

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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	9.8	-21.8	1	4	0	65	337.382	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.10	10.72	-42.98	2	4	1	67	338.39	3	↓ MOL2 SDF SMILES Flexibase

34560898

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24718220
24718223

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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	10.42	-15.27	1	3	0	41	380.369	4	↓ MOL2 SDF SMILES Flexibase

34560900

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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)	3.41	8.59	-16.98	1	5	0	60	372.424	5	↓ MOL2 SDF SMILES Flexibase

34560902

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.81	9.12	-13.95	1	3	0	41	384.332	3	↓ MOL2 SDF SMILES Flexibase

34560904

Analogs

24718220
24718223

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.53	7.45	-57.62	4	4	1	69	342.422	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	6.76	-68.85	3	4	0	71	341.414	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.53	8.38	-101.73	5	4	2	71	343.43	4	↓ MOL2 SDF SMILES Flexibase

34560906

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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)	2.17	6.2	-27.69	3	5	0	85	355.397	4	↓ MOL2 SDF SMILES Flexibase

34560908

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24718220
24718223

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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	11.31	-48.9	2	4	1	46	370.476	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	9.21	-8.22	1	4	0	45	369.468	5	↓ MOL2 SDF SMILES Flexibase

34560910

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24718220
24718223

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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)	3.31	10.13	-24.14	1	6	0	87	357.369	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.31	11.03	-44.71	2	6	1	89	358.377	4	↓ MOL2 SDF SMILES Flexibase

34560912

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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	8.36	-26.29	2	5	0	71	369.424	4	↓ MOL2 SDF SMILES Flexibase

53362234

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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)	1.00	7.97	-20.33	1	6	0	70	275.337	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.00	8.94	-36.58	2	6	1	72	276.345	2	↓ MOL2 SDF SMILES Flexibase

36125488

Analogs

39963962
39963963

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.21	9.98	-16.56	1	8	0	86	394.431	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.21	10.45	-35.03	2	8	1	87	395.439	7	↓ MOL2 SDF SMILES Flexibase

36125490

Analogs

39963962
39963963
39964098
39964099

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.21	9.98	-16.19	1	8	0	86	394.431	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.21	10.45	-34.34	2	8	1	87	395.439	7	↓ MOL2 SDF SMILES Flexibase

36125492

Analogs

39963992
39963993
39964050
39964051

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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)	1.85	10.91	-14.29	1	7	0	76	378.432	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	11.38	-31.34	2	7	1	78	379.44	7	↓ MOL2 SDF SMILES Flexibase

36125494

Analogs

39963992
39963993
39964050
39964051

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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)	1.85	10.91	-13.88	1	7	0	76	378.432	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	11.38	-30.8	2	7	1	78	379.44	7	↓ MOL2 SDF SMILES Flexibase

36330937

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2140	0.21	Binding ≤ 10μM
SOAT2-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2790	0.20	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	2790	0.20	Binding ≤ 10μM
SOAT1_MOUSE	Q61263	Acyl Coenzyme A:cholesterol Acyltransferase 1, Mouse	2140	0.21	Binding ≤ 10μM
SOAT2_MOUSE	O88908	Acyl Coenzyme A:cholesterol Acyltransferase 2, Mouse	2140	0.21	Binding ≤ 10μM
SOAT2_RAT	Q7TQM4	Acyl Coenzyme A:cholesterol Acyltransferase 2, Rat	2790	0.20	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)	7.87	15.76	-20.63	2	6	0	74	536.786	16	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.87	16.8	-40.61	3	6	1	75	537.794	16	↓ MOL2 SDF SMILES Flexibase

12536986

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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)	-0.21	4.75	-19.86	1	5	0	75	225.207	0	↓ MOL2 SDF SMILES Flexibase

57294160

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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)	1.38	3.73	-50.82	1	5	-1	77	244.274	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.31	5.18	-8.68	2	5	0	71	245.282	3	↓ MOL2 SDF SMILES Flexibase

57294161

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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)	0.42	2.06	-51.41	1	6	-1	86	260.273	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.42	2.85	-51.17	1	6	-1	86	260.273	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.24	4.44	-10.11	2	6	0	80	261.281	4	↓ MOL2 SDF SMILES Flexibase

57294163

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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)	0.42	2.08	-51.22	1	6	-1	86	260.273	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.42	2.86	-51.5	1	6	-1	86	260.273	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.24	4.46	-10.31	2	6	0	80	261.281	4	↓ MOL2 SDF SMILES Flexibase

57294176

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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	1.1	-49.07	1	6	-1	90	265.318	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.80	0.61	-39.49	1	6	-1	90	265.318	2	↓ MOL2 SDF SMILES Flexibase

57919408

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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	8.08	-13.95	1	4	0	45	231.299	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	8.73	-31.27	2	4	1	46	232.307	5	↓ MOL2 SDF SMILES Flexibase

57993483

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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)	1.82	7.89	-60.81	0	10	-1	132	385.404	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.75	9.08	-18.34	1	10	0	125	386.412	3	↓ MOL2 SDF SMILES Flexibase

58305064

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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)	0.60	2.96	-54.9	1	7	-1	92	284.299	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.53	4.42	-12.69	2	7	0	86	285.307	2	↓ MOL2 SDF SMILES Flexibase

58317084

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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)	0.01	5.57	-76.5	1	7	-1	99	309.305	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.13	4.16	-62.36	1	7	-1	99	309.305	3	↓ MOL2 SDF SMILES Flexibase

58326319

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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)	1.08	5.14	-12.22	1	4	0	45	223.301	3	↓ MOL2 SDF SMILES Flexibase

58326322

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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)	1.08	5.13	-12.24	1	4	0	45	223.301	3	↓ MOL2 SDF SMILES Flexibase

59715437

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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)	0.13	1.77	-12.84	0	3	0	33	124.143	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-3.94	2.13	-51.09	0	3	1	32	125.151	0	↓ MOL2 SDF SMILES Flexibase

13682672

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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)	0.63	-0.43	-29.91	3	7	0	104	354.41	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.63	0.65	-31.68	4	7	1	105	355.418	5	↓ MOL2 SDF SMILES Flexibase

13682676

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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)	0.63	-0.19	-29.41	3	7	0	104	354.41	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.63	0.89	-31.05	4	7	1	105	355.418	5	↓ MOL2 SDF SMILES Flexibase

13683132

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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	5.75	-17.03	3	8	0	101	384.367	5	↓ MOL2 SDF SMILES Flexibase

13683137

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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	5.83	-17.15	3	8	0	101	384.367	5	↓ MOL2 SDF SMILES Flexibase

54956960

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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)	-0.52	-0.33	-56.81	3	4	1	58	168.22	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.52	-1.65	-13.11	2	4	0	53	167.212	0	↓ MOL2 SDF SMILES Flexibase

55036193

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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)	1.44	6.2	-23.58	1	7	0	82	376.501	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.44	6.91	-52.51	2	7	1	84	377.509	5	↓ MOL2 SDF SMILES Flexibase

55036194

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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)	1.44	6.19	-23.59	1	7	0	82	376.501	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.44	6.9	-52.86	2	7	1	84	377.509	5	↓ MOL2 SDF SMILES Flexibase

55042013

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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)	1.84	5.83	-24.2	2	7	0	90	359.474	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	6.54	-51.12	3	7	1	92	360.482	7	↓ MOL2 SDF SMILES Flexibase

55053455

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.03	8.03	-18.1	1	5	0	62	345.487	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.03	8.74	-44.15	2	5	1	63	346.495	4	↓ MOL2 SDF SMILES Flexibase

55053458

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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	7.93	-18.24	1	5	0	62	345.487	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.03	8.64	-45.58	2	5	1	63	346.495	4	↓ MOL2 SDF SMILES Flexibase

55061045

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.23	1.82	-68.67	4	7	1	99	331.396	5	↓ MOL2 SDF SMILES Flexibase

55073088

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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)	2.07	8.45	-22.96	1	6	0	71	377.444	4	↓ MOL2 SDF SMILES Flexibase

55073092

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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)	1.65	7.07	-25.84	1	7	0	80	393.443	5	↓ MOL2 SDF SMILES Flexibase

55099282

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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)	3.09	5.86	-18.99	1	5	0	62	307.438	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.09	6.57	-44.88	2	5	1	63	308.446	6	↓ MOL2 SDF SMILES Flexibase

55099545

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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)	2.50	5.94	-20.67	1	6	0	71	363.502	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.50	6.64	-48.83	2	6	1	73	364.51	4	↓ MOL2 SDF SMILES Flexibase

55099548

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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)	2.50	5.9	-20.07	1	6	0	71	363.502	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.50	6.61	-48.19	2	6	1	73	364.51	4	↓ MOL2 SDF SMILES Flexibase

55099681

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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)	-1.18	2.9	-18.47	1	8	0	92	372.454	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.18	2.02	-50.54	0	8	-1	95	371.446	3	↓ MOL2 SDF SMILES Flexibase

55107512

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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)	1.47	6.47	-22.91	1	7	0	82	376.501	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.47	7.18	-49.46	2	7	1	84	377.509	6	↓ MOL2 SDF SMILES Flexibase

65500738

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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)	1.38	9.7	-20.77	1	8	0	77	345.451	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.38	10.78	-39.29	2	8	1	79	346.459	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.38	11	-74	3	8	2	80	347.467	3	↓ MOL2 SDF SMILES Flexibase

55118992

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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	7.67	-58.77	2	6	1	66	377.553	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	8.38	-101.54	3	6	2	68	378.561	5	↓ MOL2 SDF SMILES Flexibase

55118994

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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	7.74	-47.3	2	6	1	66	377.553	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	8.44	-93.13	3	6	2	68	378.561	5	↓ MOL2 SDF SMILES Flexibase

55119235

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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)	0.74	7.62	-19.5	1	9	0	105	355.402	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.74	8.73	-43.77	2	9	1	106	356.41	2	↓ MOL2 SDF SMILES Flexibase

55119338

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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)	2.54	8.05	-48.78	2	6	1	66	377.553	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	5.92	-17.92	1	6	0	65	376.545	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.54	8.76	-90.3	3	6	2	68	378.561	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14258
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 = 14258 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14258&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": "14258"        

    });
</script>

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