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)	1.73	5.96	-18.68	2	5	0	56	338.864	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	8.22	-50.84	3	5	1	57	339.872	3	↓ MOL2 SDF SMILES Flexibase

58343134

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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)	1.81	8.5	-19.82	1	5	0	42	344.484	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.81	10.66	-50.45	2	5	1	43	345.492	4	↓ MOL2 SDF SMILES Flexibase

60021102

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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)	5.04	8.63	-11.35	2	3	0	41	345.638	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.76	8.32	-35.56	1	3	-1	38	344.63	2	↓ MOL2 SDF SMILES Flexibase

61322010

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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)	1.83	6.63	-17.46	1	4	0	47	256.334	2	↓ MOL2 SDF SMILES Flexibase

61322011

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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)	2.46	7.14	-13.48	1	4	0	47	290.779	2	↓ MOL2 SDF SMILES Flexibase

61322013

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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)	1.97	6.7	-16.71	1	4	0	47	274.324	2	↓ MOL2 SDF SMILES Flexibase

61322014

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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)	2.62	7.26	-15.85	1	4	0	47	335.23	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	6.99	-48.42	0	4	-1	44	334.222	2	↓ MOL2 SDF SMILES Flexibase

61322016

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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)	2.49	7.15	-16.14	1	4	0	47	290.779	2	↓ MOL2 SDF SMILES Flexibase

61322018

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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)	2.26	7.28	-12.93	1	4	0	47	270.361	2	↓ MOL2 SDF SMILES Flexibase

61322020

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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)	1.95	6.7	-18.72	1	4	0	47	274.324	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	6.44	-54.81	0	4	-1	44	273.316	2	↓ MOL2 SDF SMILES Flexibase

61322022

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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)	2.06	6.56	-15.31	1	4	0	47	292.314	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	6.42	-43.89	0	4	-1	44	291.306	2	↓ MOL2 SDF SMILES Flexibase

61322025

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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)	1.97	6.7	-15.57	1	4	0	47	274.324	2	↓ MOL2 SDF SMILES Flexibase

61364931

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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)	3.61	9.89	-9.08	1	2	0	21	304.415	1	↓ MOL2 SDF SMILES Flexibase

61364932

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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)	3.61	10.24	-11.26	1	2	0	21	304.415	1	↓ MOL2 SDF SMILES Flexibase

61364933

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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)	3.59	9.88	-10.7	1	2	0	21	304.415	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.32	9.43	-52.78	0	2	-1	18	303.407	1	↓ MOL2 SDF SMILES Flexibase

61364934

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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)	3.59	10.25	-13.12	1	2	0	21	304.415	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.32	9.99	-48.17	0	2	-1	18	303.407	1	↓ MOL2 SDF SMILES Flexibase

61364935

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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)	3.71	9.42	-10.82	1	2	0	21	322.405	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.43	9.11	-36.17	0	2	-1	18	321.397	1	↓ MOL2 SDF SMILES Flexibase

61364936

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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)	3.71	10.23	-12.48	1	2	0	21	322.405	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.43	9.98	-40.14	0	2	-1	18	321.397	1	↓ MOL2 SDF SMILES Flexibase

61364937

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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)	3.61	9.89	-10.28	1	2	0	21	304.415	1	↓ MOL2 SDF SMILES Flexibase

61364938

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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)	3.61	10.24	-11.08	1	2	0	21	304.415	1	↓ MOL2 SDF SMILES Flexibase

61364941

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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)	3.66	8.58	-11.84	1	2	0	21	294.832	2	↓ MOL2 SDF SMILES Flexibase

61364942

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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)	3.66	8.81	-10.72	1	2	0	21	294.832	2	↓ MOL2 SDF SMILES Flexibase

61364943

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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)	3.17	8.94	-11.69	1	2	0	21	278.377	2	↓ MOL2 SDF SMILES Flexibase

61364944

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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)	3.17	8.93	-11.66	1	2	0	21	278.377	2	↓ MOL2 SDF SMILES Flexibase

61364945

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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)	3.82	9.49	-11.04	1	2	0	21	339.283	2	↓ MOL2 SDF SMILES Flexibase

61364946

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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)	3.82	9.48	-11.02	1	2	0	21	339.283	2	↓ MOL2 SDF SMILES Flexibase

61364948

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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)	3.68	9.39	-11.24	1	2	0	21	294.832	2	↓ MOL2 SDF SMILES Flexibase

61364949

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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)	3.68	9.38	-11.2	1	2	0	21	294.832	2	↓ MOL2 SDF SMILES Flexibase

61364950

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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)	3.45	9.54	-12.11	1	2	0	21	274.414	2	↓ MOL2 SDF SMILES Flexibase

61364951

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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)	3.45	9.53	-12.09	1	2	0	21	274.414	2	↓ MOL2 SDF SMILES Flexibase

61364952

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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)	3.15	8.94	-13.52	1	2	0	21	278.377	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	8.59	-48.38	0	2	-1	18	277.369	2	↓ MOL2 SDF SMILES Flexibase

61364955

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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)	3.15	8.92	-13.51	1	2	0	21	278.377	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	8.59	-48.28	0	2	-1	18	277.369	2	↓ MOL2 SDF SMILES Flexibase

61364956

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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)	3.26	8.79	-12.4	1	2	0	21	296.367	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.99	8.33	-38.47	0	2	-1	18	295.359	2	↓ MOL2 SDF SMILES Flexibase

61364958

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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)	3.26	8.62	-11.24	1	2	0	21	296.367	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.99	8.29	-38.43	0	2	-1	18	295.359	2	↓ MOL2 SDF SMILES Flexibase

61364959

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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)	3.17	8.94	-11.33	1	2	0	21	278.377	2	↓ MOL2 SDF SMILES Flexibase

61364960

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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)	3.17	8.92	-11.28	1	2	0	21	278.377	2	↓ MOL2 SDF SMILES Flexibase

61379951

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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)	1.50	7.84	-44.77	2	4	1	34	266.39	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	5.43	-15.11	1	4	0	33	265.382	6	↓ MOL2 SDF SMILES Flexibase

61379955

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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)	2.13	8.16	-38.14	2	4	1	34	300.835	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	5.47	-47.48	0	4	-1	30	298.819	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	5.73	-14.37	1	4	0	33	299.827	6	↓ MOL2 SDF SMILES Flexibase

61379958

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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)	1.64	7.91	-47.6	2	4	1	34	284.38	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	5.49	-13.84	1	4	0	33	283.372	6	↓ MOL2 SDF SMILES Flexibase

61379959

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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)	2.28	8.46	-46.64	2	4	1	34	345.286	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	5.77	-46.01	0	4	-1	30	343.27	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	6.05	-13.16	1	4	0	33	344.278	6	↓ MOL2 SDF SMILES Flexibase

61379962

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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)	2.15	8.36	-46.69	2	4	1	34	300.835	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	5.66	-46.23	0	4	-1	30	298.819	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	5.94	-13.42	1	4	0	33	299.827	6	↓ MOL2 SDF SMILES Flexibase

61379963

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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)	1.92	8.54	-40.91	2	4	1	34	280.417	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	6.12	-11.57	1	4	0	33	279.409	6	↓ MOL2 SDF SMILES Flexibase

61379967

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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	7.92	-49.14	2	4	1	34	284.38	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	7.64	-57.83	1	4	0	31	283.372	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	5.5	-15.72	1	4	0	33	283.372	6	↓ MOL2 SDF SMILES Flexibase

61379969

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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)	1.73	7.88	-39.08	2	4	1	34	302.37	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	7.63	-40.45	1	4	0	31	301.362	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	5.47	-14.28	1	4	0	33	301.362	6	↓ MOL2 SDF SMILES Flexibase

61379972

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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)	1.64	7.91	-43.61	2	4	1	34	284.38	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	5.5	-13.52	1	4	0	33	283.372	6	↓ MOL2 SDF SMILES Flexibase

14224736

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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)	3.15	10.96	-24.99	1	5	0	42	394.544	5	↓ MOL2 SDF SMILES Flexibase

14248090

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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)	1.65	4.27	-10.75	2	2	0	32	186.186	0	↓ MOL2 SDF SMILES Flexibase

14260709

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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	9.25	-17.6	0	7	0	54	437.635	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 52580
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 = 52580 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=52580&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": "52580"        

    });
</script>

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