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)	2.32	8.26	-46.51	2	4	1	46	257.361	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	8.72	-79.63	3	4	2	47	258.369	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	8.72	-85.86	3	4	2	47	258.369	3	↓ MOL2 SDF SMILES Flexibase

53664480

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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)	2.35	9.13	-45.51	2	4	1	46	271.388	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	9.59	-79.17	3	4	2	47	272.396	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	9.59	-85.76	3	4	2	47	272.396	4	↓ MOL2 SDF SMILES Flexibase

53664601

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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)	2.85	9.88	-46.53	2	4	1	46	285.415	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.85	10.34	-80.61	3	4	2	47	286.423	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.85	10.35	-87.37	3	4	2	47	286.423	5	↓ MOL2 SDF SMILES Flexibase

53664739

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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)	3.00	9.63	-44.59	2	4	1	46	285.415	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.00	10.11	-85.08	3	4	2	47	286.423	4	↓ MOL2 SDF SMILES Flexibase

62581599

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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)	3.37	9.4	-44.5	2	4	1	46	350.284	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	8.37	-6.8	1	4	0	41	349.276	3	↓ MOL2 SDF SMILES Flexibase

62581600

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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)	3.37	9.39	-44.24	2	4	1	46	350.284	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	8.39	-7.63	1	4	0	41	349.276	3	↓ MOL2 SDF SMILES Flexibase

14244383

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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)	1.79	4.42	-8.8	1	4	0	49	297.28	2	↓ MOL2 SDF SMILES Flexibase

62843624

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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)	2.03	9.17	-53.14	0	5	-1	69	270.312	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	9.64	-64.15	1	5	0	70	271.32	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	9.64	-54.04	1	5	0	70	271.32	2	↓ MOL2 SDF SMILES Flexibase

62845653

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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	9.66	-52.79	0	5	-1	69	284.339	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	10.13	-63.53	1	5	0	70	285.347	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	10.13	-53.19	1	5	0	70	285.347	3	↓ MOL2 SDF SMILES Flexibase

62874328

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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)	2.03	9.57	-48.94	0	5	-1	69	270.312	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	10.03	-58.52	1	5	0	70	271.32	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	10.07	-50.25	1	5	0	70	271.32	2	↓ MOL2 SDF SMILES Flexibase

62874329

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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)	2.03	9.54	-48.78	0	5	-1	69	270.312	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	10	-58.15	1	5	0	70	271.32	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	10.03	-50.11	1	5	0	70	271.32	2	↓ MOL2 SDF SMILES Flexibase

62874844

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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	10.06	-48	0	5	-1	69	284.339	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	10.56	-49.43	1	5	0	70	285.347	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	10.53	-57.33	1	5	0	70	285.347	3	↓ MOL2 SDF SMILES Flexibase

62874845

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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	10.35	-56.2	0	5	-1	69	284.339	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	10.46	-33.52	1	5	0	70	285.347	3	↓ MOL2 SDF SMILES Flexibase

62960493

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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)	4.66	9.55	-7.9	0	3	0	29	289.81	2	↓ MOL2 SDF SMILES Flexibase

64542252

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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)	1.61	8.25	-10.28	0	5	0	49	284.363	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.61	8.71	-33.49	1	5	1	51	285.371	2	↓ MOL2 SDF SMILES Flexibase

64542253

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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)	2.51	8.35	-9.73	1	5	0	58	298.39	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.51	8.8	-32.61	2	5	1	59	299.398	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.51	8.8	-37.72	2	5	1	59	299.398	3	↓ MOL2 SDF SMILES Flexibase

65492709

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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	9.84	-92.84	4	5	2	61	357.546	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	9.46	-39.95	3	5	1	59	356.538	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.03	10.39	-165.54	5	5	3	62	358.554	8	↓ MOL2 SDF SMILES Flexibase

65513032

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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	6.08	-15.22	2	5	0	72	349.232	2	↓ MOL2 SDF SMILES Flexibase

65513034

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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	5.85	-11.61	2	5	0	72	349.232	2	↓ MOL2 SDF SMILES Flexibase

65513036

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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	5.84	-11.52	2	5	0	72	349.232	2	↓ MOL2 SDF SMILES Flexibase

65513038

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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	6.08	-15.24	2	5	0	72	349.232	2	↓ MOL2 SDF SMILES Flexibase

65604649

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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)	2.30	9.69	-38	1	4	1	33	275.351	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.30	10.15	-77.81	2	4	2	35	276.359	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.30	10.14	-84.27	2	4	2	35	276.359	2	↓ MOL2 SDF SMILES Flexibase

69848821

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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)	2.92	11.35	-10.76	0	5	0	49	336.439	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	11.82	-35.14	1	5	1	51	337.447	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.92	11.82	-35.8	1	5	1	51	337.447	4	↓ MOL2 SDF SMILES Flexibase

69879527

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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)	2.39	10.19	-12.68	0	5	0	49	344.484	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	10.66	-37.51	1	5	1	51	345.492	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.39	10.66	-38.86	1	5	1	51	345.492	4	↓ MOL2 SDF SMILES Flexibase

69879530

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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)	2.39	10.22	-12.6	0	5	0	49	344.484	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	10.68	-37.39	1	5	1	51	345.492	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.39	10.69	-38.68	1	5	1	51	345.492	4	↓ MOL2 SDF SMILES Flexibase

69892987

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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	8.77	-11.29	1	6	0	61	323.4	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	9.23	-35.65	2	6	1	63	324.408	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.54	9.24	-36.47	2	6	1	63	324.408	3	↓ MOL2 SDF SMILES Flexibase

69917937

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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)	2.93	10.64	-10.46	0	5	0	49	324.428	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.93	11.11	-34.89	1	5	1	51	325.436	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	11.11	-35.7	1	5	1	51	325.436	5	↓ MOL2 SDF SMILES Flexibase

69972345

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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)	3.18	10.61	-9.93	0	5	0	49	324.428	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.18	11.07	-34.01	1	5	1	51	325.436	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	11.08	-34.43	1	5	1	51	325.436	3	↓ MOL2 SDF SMILES Flexibase

40444400

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1293318

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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	5.69	-8.16	1	4	0	49	243.31	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.90	6.15	-30.18	2	4	1	50	244.318	2	↓ MOL2 SDF SMILES Flexibase

70190211

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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)	2.77	8.86	-45.13	2	4	1	46	271.388	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.77	9.32	-81.21	3	4	2	47	272.396	4	↓ MOL2 SDF SMILES Flexibase

70194094

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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)	2.71	8.31	-40.74	2	4	1	46	271.388	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.71	8.78	-89.18	3	4	2	47	272.396	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.71	8.78	-85.94	3	4	2	47	272.396	4	↓ MOL2 SDF SMILES Flexibase

70194096

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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)	2.71	8.31	-40.85	2	4	1	46	271.388	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.71	8.78	-89.13	3	4	2	47	272.396	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.71	8.78	-86.12	3	4	2	47	272.396	4	↓ MOL2 SDF SMILES Flexibase

41475238

Analogs

581654

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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)	2.48	7.73	-8.98	0	6	0	57	303.362	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	8.22	-29.02	1	6	1	58	304.37	4	↓ MOL2 SDF SMILES Flexibase

41476087

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41476090
41476092
41476121
41476124
1293191

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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)	3.39	9.56	-6.7	0	3	0	29	241.338	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	10.02	-28.18	1	3	1	30	242.346	1	↓ MOL2 SDF SMILES Flexibase

41476090

Analogs

41476092
41476121
41476124
1293191

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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)	3.39	9.74	-6.26	0	3	0	29	241.338	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	10.2	-28.07	1	3	1	30	242.346	1	↓ MOL2 SDF SMILES Flexibase

41476092

Analogs

41476121
41476124
1293191

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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)	3.39	9.74	-6.23	0	3	0	29	241.338	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	10.2	-28.09	1	3	1	30	242.346	1	↓ MOL2 SDF SMILES Flexibase

41476121

Analogs

41476124
1293191

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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)	2.91	8.97	-6.82	0	3	0	29	227.311	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	9.43	-28.21	1	3	1	30	228.319	1	↓ MOL2 SDF SMILES Flexibase

41476124

Analogs

1293191

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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)	2.91	8.97	-6.79	0	3	0	29	227.311	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	9.43	-28.26	1	3	1	30	228.319	1	↓ MOL2 SDF SMILES Flexibase

41476139

Analogs

3927035
129589

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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)	3.82	9.58	-7.22	0	3	0	29	255.365	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.82	10.08	-23.17	1	3	1	30	256.373	2	↓ MOL2 SDF SMILES Flexibase

41497286

Analogs

41497289
41497305
41497308
41502853
41502857

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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)	2.52	8.13	-10.98	1	5	0	58	298.39	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.52	8.59	-32.73	2	5	1	59	299.398	4	↓ MOL2 SDF SMILES Flexibase

41497289

Analogs

41497305
41497308
41502853
41502857
41497286

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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)	2.52	8.13	-10.97	1	5	0	58	298.39	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.52	8.59	-32.72	2	5	1	59	299.398	4	↓ MOL2 SDF SMILES Flexibase

41497305

Analogs

41497308
41502853
41502857
41497286
41497289

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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)	3.08	8.9	-10.88	1	5	0	58	312.417	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	9.36	-32.65	2	5	1	59	313.425	5	↓ MOL2 SDF SMILES Flexibase

41497308

Analogs

41502853
41502857
41497286
41497289
41497305

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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)	3.08	8.9	-10.85	1	5	0	58	312.417	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	9.36	-32.66	2	5	1	59	313.425	5	↓ MOL2 SDF SMILES Flexibase

41497500

Analogs

41497503
41502853
41502857

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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	7.36	-11.1	1	5	0	58	284.363	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.02	7.83	-32.76	2	5	1	59	285.371	3	↓ MOL2 SDF SMILES Flexibase

41497503

Analogs

41502853
41502857
41497500

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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	7.36	-11.09	1	5	0	58	284.363	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.02	7.83	-32.74	2	5	1	59	285.371	3	↓ MOL2 SDF SMILES Flexibase

41498708

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.01	4.08	-16.73	2	6	0	78	300.362	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.01	4.54	-38	3	6	1	80	301.37	4	↓ MOL2 SDF SMILES Flexibase

49320450

Analogs

34553201

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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)	2.69	9.84	-29.94	1	4	1	33	271.388	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	10.2	-83.44	2	4	2	35	272.396	3	↓ MOL2 SDF SMILES Flexibase

49320452

Analogs

34553201

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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)	2.69	9.67	-38.74	1	4	1	33	271.388	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	10.35	-84.48	2	4	2	35	272.396	3	↓ MOL2 SDF SMILES Flexibase

37715714

Analogs

42453309

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.94	7.31	-44.9	2	4	1	46	243.334	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.94	7.77	-80.7	3	4	2	47	244.342	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 65972
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 = 65972 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=65972&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": "65972"        

    });
</script>

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