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)	0.83	3.48	-31.12	3	3	1	49	179.243	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.83	3.01	-4.92	2	3	0	48	178.235	1	↓ MOL2 SDF SMILES Flexibase

69842914

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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)	0.26	0.22	-5.48	3	4	0	68	194.234	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.26	0.7	-32.53	4	4	1	70	195.242	1	↓ MOL2 SDF SMILES Flexibase

69842923

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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)	-0.11	-0.17	-33.37	4	4	1	70	195.242	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.11	-0.63	-5.67	3	4	0	68	194.234	1	↓ MOL2 SDF SMILES Flexibase

69895132

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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)	0.62	0.99	-5.33	3	4	0	68	208.261	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.62	1.47	-32.67	4	4	1	70	209.269	1	↓ MOL2 SDF SMILES Flexibase

69895134

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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)	0.62	1.14	-5.16	3	4	0	68	208.261	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.62	1.61	-32.39	4	4	1	70	209.269	1	↓ MOL2 SDF SMILES Flexibase

69895136

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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)	0.62	1.15	-5.2	3	4	0	68	208.261	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.62	1.62	-32.5	4	4	1	70	209.269	1	↓ MOL2 SDF SMILES Flexibase

69895137

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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)	0.62	0.99	-5.43	3	4	0	68	208.261	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.62	1.47	-32.73	4	4	1	70	209.269	1	↓ MOL2 SDF SMILES Flexibase

69895220

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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)	1.16	1.9	-5.22	1	3	0	42	211.236	1	↓ MOL2 SDF SMILES Flexibase

69895222

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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)	1.16	2.05	-5.01	1	3	0	42	211.236	1	↓ MOL2 SDF SMILES Flexibase

69895224

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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)	1.16	2.05	-4.99	1	3	0	42	211.236	1	↓ MOL2 SDF SMILES Flexibase

69895226

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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)	1.16	1.9	-5.18	1	3	0	42	211.236	1	↓ MOL2 SDF SMILES Flexibase

69895387

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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)	0.26	0.58	-33.43	4	4	1	70	209.269	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.26	0.11	-5.56	3	4	0	68	208.261	1	↓ MOL2 SDF SMILES Flexibase

69895389

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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)	0.26	0.73	-33.45	4	4	1	70	209.269	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.26	0.26	-5.2	3	4	0	68	208.261	1	↓ MOL2 SDF SMILES Flexibase

69895391

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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)	0.26	0.75	-33.58	4	4	1	70	209.269	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.26	0.28	-5.34	3	4	0	68	208.261	1	↓ MOL2 SDF SMILES Flexibase

69895393

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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)	0.26	0.61	-33.62	4	4	1	70	209.269	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.26	0.13	-5.67	3	4	0	68	208.261	1	↓ MOL2 SDF SMILES Flexibase

69895395

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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)	0.90	2.45	-6.35	1	3	0	42	207.273	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.90	2.88	-33.23	2	3	1	44	208.281	1	↓ MOL2 SDF SMILES Flexibase

69895399

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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)	0.90	2.59	-6.12	1	3	0	42	207.273	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.90	3.03	-32.88	2	3	1	44	208.281	1	↓ MOL2 SDF SMILES Flexibase

69895402

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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)	0.90	2.59	-6.14	1	3	0	42	207.273	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.90	3.03	-32.9	2	3	1	44	208.281	1	↓ MOL2 SDF SMILES Flexibase

69895403

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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)	0.90	2.45	-6.31	1	3	0	42	207.273	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.90	2.88	-33.17	2	3	1	44	208.281	1	↓ MOL2 SDF SMILES Flexibase

69895705

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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)	0.85	1.84	-6.16	1	3	0	42	193.246	1	↓ MOL2 SDF SMILES Flexibase

69895706

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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)	0.85	1.98	-5.91	1	3	0	42	193.246	1	↓ MOL2 SDF SMILES Flexibase

69895708

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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)	0.85	1.98	-5.96	1	3	0	42	193.246	1	↓ MOL2 SDF SMILES Flexibase

69895711

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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)	0.85	1.84	-6.12	1	3	0	42	193.246	1	↓ MOL2 SDF SMILES Flexibase

69895797

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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)	1.12	1.82	-5.21	3	4	0	68	222.288	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	2.29	-32.64	4	4	1	70	223.296	2	↓ MOL2 SDF SMILES Flexibase

69895799

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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)	1.12	1.94	-4.93	3	4	0	68	222.288	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	2.42	-32.36	4	4	1	70	223.296	2	↓ MOL2 SDF SMILES Flexibase

69895801

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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)	1.12	1.94	-5.13	3	4	0	68	222.288	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	2.41	-32.49	4	4	1	70	223.296	2	↓ MOL2 SDF SMILES Flexibase

69895803

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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)	1.12	1.82	-5.32	3	4	0	68	222.288	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	2.29	-32.72	4	4	1	70	223.296	2	↓ MOL2 SDF SMILES Flexibase

69895842

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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)	1.66	2.73	-5.05	1	3	0	42	225.263	2	↓ MOL2 SDF SMILES Flexibase

69895845

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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)	1.66	2.85	-4.83	1	3	0	42	225.263	2	↓ MOL2 SDF SMILES Flexibase

69895847

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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)	1.66	2.85	-4.81	1	3	0	42	225.263	2	↓ MOL2 SDF SMILES Flexibase

69895849

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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)	1.66	2.73	-5.05	1	3	0	42	225.263	2	↓ MOL2 SDF SMILES Flexibase

69895930

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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)	0.76	1.41	-33.3	4	4	1	70	223.296	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.76	0.94	-5.43	3	4	0	68	222.288	2	↓ MOL2 SDF SMILES Flexibase

69895933

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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)	0.76	1.55	-33.49	4	4	1	70	223.296	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.76	1.08	-5.13	3	4	0	68	222.288	2	↓ MOL2 SDF SMILES Flexibase

69895935

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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)	0.76	1.56	-33.6	4	4	1	70	223.296	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.76	1.08	-5.14	3	4	0	68	222.288	2	↓ MOL2 SDF SMILES Flexibase

69895938

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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)	0.76	1.43	-33.5	4	4	1	70	223.296	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.76	0.96	-5.46	3	4	0	68	222.288	2	↓ MOL2 SDF SMILES Flexibase

69895941

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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)	1.40	3.27	-6.18	1	3	0	42	221.3	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.40	3.72	-33.74	2	3	1	44	222.308	2	↓ MOL2 SDF SMILES Flexibase

69895943

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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)	1.40	3.39	-6.02	1	3	0	42	221.3	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.40	3.84	-33.87	2	3	1	44	222.308	2	↓ MOL2 SDF SMILES Flexibase

69895945

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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)	1.40	3.39	-5.97	1	3	0	42	221.3	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.40	3.84	-33.82	2	3	1	44	222.308	2	↓ MOL2 SDF SMILES Flexibase

69895948

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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)	1.40	3.27	-6.2	1	3	0	42	221.3	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.40	3.72	-33.78	2	3	1	44	222.308	2	↓ MOL2 SDF SMILES Flexibase

69896094

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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)	1.35	2.66	-6	1	3	0	42	207.273	2	↓ MOL2 SDF SMILES Flexibase

69896098

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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)	1.35	2.78	-5.79	1	3	0	42	207.273	2	↓ MOL2 SDF SMILES Flexibase

69896101

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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)	1.35	2.78	-5.75	1	3	0	42	207.273	2	↓ MOL2 SDF SMILES Flexibase

69896104

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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)	1.35	2.66	-5.97	1	3	0	42	207.273	2	↓ MOL2 SDF SMILES Flexibase

69896352

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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)	1.91	3.44	-5.9	1	3	0	42	221.3	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.91	3.91	-36.83	2	3	1	44	222.308	3	↓ MOL2 SDF SMILES Flexibase

69896355

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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)	1.91	3.56	-5.71	1	3	0	42	221.3	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.91	4.04	-36.83	2	3	1	44	222.308	3	↓ MOL2 SDF SMILES Flexibase

69896357

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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)	1.91	3.56	-5.71	1	3	0	42	221.3	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.91	4.04	-36.79	2	3	1	44	222.308	3	↓ MOL2 SDF SMILES Flexibase

69896361

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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)	1.91	3.44	-5.88	1	3	0	42	221.3	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.91	3.91	-36.82	2	3	1	44	222.308	3	↓ MOL2 SDF SMILES Flexibase

69896589

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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)	1.59	3.17	-5.87	1	3	0	42	221.3	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.59	3.65	-36.98	2	3	1	44	222.308	2	↓ MOL2 SDF SMILES Flexibase

69896591

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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)	1.59	3.36	-5.7	1	3	0	42	221.3	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.59	3.86	-37.03	2	3	1	44	222.308	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 477029
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 = 477029 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=477029&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": "477029"        

    });
</script>

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