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61702266

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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)	1.63	6.93	-92.22	3	3	2	30	236.359	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	4.47	-36.96	2	3	1	29	235.351	6	↓ MOL2 SDF SMILES Flexibase

61702267

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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)	1.63	6.88	-90.91	3	3	2	30	236.359	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	4.42	-37.1	2	3	1	29	235.351	6	↓ MOL2 SDF SMILES Flexibase

61702270

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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)	2.16	8.53	-93.55	3	3	2	30	264.413	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	6.06	-37.12	2	3	1	29	263.405	8	↓ MOL2 SDF SMILES Flexibase

61702271

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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)	2.16	8.48	-92.27	3	3	2	30	264.413	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	6.04	-37.2	2	3	1	29	263.405	8	↓ MOL2 SDF SMILES Flexibase

61702272

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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)	2.30	8.17	-91.14	3	3	2	30	264.413	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.30	5.83	-34.89	2	3	1	29	263.405	7	↓ MOL2 SDF SMILES Flexibase

61702273

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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)	2.30	8.25	-90.23	3	3	2	30	264.413	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.30	5.81	-35.07	2	3	1	29	263.405	7	↓ MOL2 SDF SMILES Flexibase

61702276

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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)	2.82	8.74	-90.81	3	3	2	30	278.44	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	6.27	-33.95	2	3	1	29	277.432	7	↓ MOL2 SDF SMILES Flexibase

61702277

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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)	2.82	8.69	-89.6	3	3	2	30	278.44	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	6.23	-33.97	2	3	1	29	277.432	7	↓ MOL2 SDF SMILES Flexibase

61702280

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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)	2.43	9.21	-87.6	3	3	2	30	278.44	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	6.74	-39.55	2	3	1	29	277.432	9	↓ MOL2 SDF SMILES Flexibase

61702281

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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)	2.43	9.16	-87.83	3	3	2	30	278.44	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	6.7	-39.1	2	3	1	29	277.432	9	↓ MOL2 SDF SMILES Flexibase

61702288

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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)	2.67	9.89	-88.14	3	3	2	30	292.467	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	7.43	-39.56	2	3	1	29	291.459	9	↓ MOL2 SDF SMILES Flexibase

61702289

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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)	2.67	9.84	-88.28	3	3	2	30	292.467	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	7.39	-39.24	2	3	1	29	291.459	9	↓ MOL2 SDF SMILES Flexibase

61702298

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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)	1.76	7.16	-110.74	4	3	2	41	264.413	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	4.81	-45.45	3	3	1	40	263.405	6	↓ MOL2 SDF SMILES Flexibase

61702299

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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)	1.76	6.94	-102.7	4	3	2	41	264.413	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	4.59	-45.29	3	3	1	40	263.405	6	↓ MOL2 SDF SMILES Flexibase

61702300

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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)	1.76	7.02	-101.71	4	3	2	41	264.413	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	4.57	-45.25	3	3	1	40	263.405	6	↓ MOL2 SDF SMILES Flexibase

61702301

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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)	1.76	7.19	-111.4	4	3	2	41	264.413	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	4.74	-44.96	3	3	1	40	263.405	6	↓ MOL2 SDF SMILES Flexibase

61702304

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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)	1.70	7.31	-86.06	4	3	2	41	264.413	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	4.81	-43.16	3	3	1	40	263.405	8	↓ MOL2 SDF SMILES Flexibase

61702305

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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)	1.70	7.18	-86.5	4	3	2	41	264.413	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	4.85	-43.68	3	3	1	40	263.405	8	↓ MOL2 SDF SMILES Flexibase

61702310

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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)	1.19	6.52	-88.11	4	3	2	41	250.386	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.19	4.03	-43.62	3	3	1	40	249.378	7	↓ MOL2 SDF SMILES Flexibase

61702311

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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)	1.19	6.4	-88.67	4	3	2	41	250.386	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.19	4.07	-44.26	3	3	1	40	249.378	7	↓ MOL2 SDF SMILES Flexibase

61702318

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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)	1.55	7.02	-95.03	4	3	2	41	264.413	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.55	4.67	-42.77	3	3	1	40	263.405	7	↓ MOL2 SDF SMILES Flexibase

61702319

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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)	1.55	7.16	-92.76	4	3	2	41	264.413	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.55	4.81	-43.65	3	3	1	40	263.405	7	↓ MOL2 SDF SMILES Flexibase

61702320

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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)	1.55	7.24	-92.79	4	3	2	41	264.413	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.55	4.79	-43.39	3	3	1	40	263.405	7	↓ MOL2 SDF SMILES Flexibase

61702321

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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)	1.55	7.12	-95.47	4	3	2	41	264.413	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.55	4.67	-42.89	3	3	1	40	263.405	7	↓ MOL2 SDF SMILES Flexibase

61702324

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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	8.9	-90.78	3	3	2	30	278.44	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	6.55	-38.21	2	3	1	29	277.432	8	↓ MOL2 SDF SMILES Flexibase

61702325

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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	9.04	-88.48	3	3	2	30	278.44	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	6.69	-38.99	2	3	1	29	277.432	8	↓ MOL2 SDF SMILES Flexibase

61702326

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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	9.11	-88.59	3	3	2	30	278.44	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	6.67	-38.82	2	3	1	29	277.432	8	↓ MOL2 SDF SMILES Flexibase

61702327

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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	8.91	-91.42	3	3	2	30	278.44	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	6.58	-39.01	2	3	1	29	277.432	8	↓ MOL2 SDF SMILES Flexibase

61702328

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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)	2.56	9.89	-88.04	3	3	2	30	292.467	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	7.54	-38.23	2	3	1	29	291.459	9	↓ MOL2 SDF SMILES Flexibase

61702329

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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)	2.56	9.75	-90.36	3	3	2	30	292.467	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	7.4	-37.43	2	3	1	29	291.459	9	↓ MOL2 SDF SMILES Flexibase

61702330

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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)	2.56	9.76	-90.96	3	3	2	30	292.467	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	7.43	-38.26	2	3	1	29	291.459	9	↓ MOL2 SDF SMILES Flexibase

61702331

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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)	2.56	9.96	-88.08	3	3	2	30	292.467	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	7.51	-38.01	2	3	1	29	291.459	9	↓ MOL2 SDF SMILES Flexibase

61702332

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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)	2.68	9.17	-81.87	3	3	2	30	278.44	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	6.71	-39.12	2	3	1	29	277.432	9	↓ MOL2 SDF SMILES Flexibase

61702333

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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)	2.68	9.12	-82.01	3	3	2	30	278.44	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	6.66	-38.54	2	3	1	29	277.432	9	↓ MOL2 SDF SMILES Flexibase

61702334

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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)	2.70	10.02	-81.55	3	3	2	30	292.467	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	7.56	-38.47	2	3	1	29	291.459	10	↓ MOL2 SDF SMILES Flexibase

61702335

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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)	2.70	9.97	-81.62	3	3	2	30	292.467	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	7.51	-37.82	2	3	1	29	291.459	10	↓ MOL2 SDF SMILES Flexibase

61702336

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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)	0.65	5.06	-95.6	4	3	2	41	222.332	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.65	2.56	-41.84	3	3	1	40	221.324	5	↓ MOL2 SDF SMILES Flexibase

61702337

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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)	0.65	4.93	-96.27	4	3	2	41	222.332	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.65	2.6	-41.75	3	3	1	40	221.324	5	↓ MOL2 SDF SMILES Flexibase

61702346

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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)	1.51	6.52	-109	4	3	2	41	250.386	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	4.17	-44.96	3	3	1	40	249.378	6	↓ MOL2 SDF SMILES Flexibase

61702347

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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)	1.51	6.35	-98.92	4	3	2	41	250.386	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	3.89	-42.38	3	3	1	40	249.378	6	↓ MOL2 SDF SMILES Flexibase

61702348

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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)	1.51	6.21	-98.66	4	3	2	41	250.386	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	3.88	-43.4	3	3	1	40	249.378	6	↓ MOL2 SDF SMILES Flexibase

61702349

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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)	1.51	6.61	-109.9	4	3	2	41	250.386	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	4.17	-45.07	3	3	1	40	249.378	6	↓ MOL2 SDF SMILES Flexibase

61702352

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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)	1.90	7.61	-86.46	3	3	2	30	250.386	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	5.14	-39.25	2	3	1	29	249.378	7	↓ MOL2 SDF SMILES Flexibase

61702353

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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)	1.90	7.55	-86.61	3	3	2	30	250.386	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	5.1	-38.93	2	3	1	29	249.378	7	↓ MOL2 SDF SMILES Flexibase

61702356

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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)	1.99	7.39	-95.89	3	3	2	30	250.386	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.99	5.04	-38.01	2	3	1	29	249.378	6	↓ MOL2 SDF SMILES Flexibase

61702357

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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)	1.99	7.55	-93.41	3	3	2	30	250.386	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.99	5.21	-38.48	2	3	1	29	249.378	6	↓ MOL2 SDF SMILES Flexibase

61702358

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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)	1.99	7.59	-93.33	3	3	2	30	250.386	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.99	5.14	-38.49	2	3	1	29	249.378	6	↓ MOL2 SDF SMILES Flexibase

61702359

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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)	1.99	7.52	-96.4	3	3	2	30	250.386	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.99	5.07	-38.01	2	3	1	29	249.378	6	↓ MOL2 SDF SMILES Flexibase

61702360

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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)	2.02	8.41	-92.94	3	3	2	30	264.413	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	6.07	-37.6	2	3	1	29	263.405	7	↓ MOL2 SDF SMILES Flexibase

61702361

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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)	2.02	8.24	-95.34	3	3	2	30	264.413	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	5.89	-37.18	2	3	1	29	263.405	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 7461
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 = 7461 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=7461&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": "7461"        

    });
</script>

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