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)	4.47	4.71	-6.3	2	3	0	52	268.719	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.47	4.65	-27.52	3	3	1	53	269.727	2	↓ MOL2 SDF SMILES Flexibase

62609896

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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)	3.80	4.6	-6.2	2	3	0	52	254.692	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.80	4.54	-28.15	3	3	1	53	255.7	2	↓ MOL2 SDF SMILES Flexibase

62609903

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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)	4.64	5.52	-5.84	2	3	0	52	282.746	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.64	5.43	-28.8	3	3	1	53	283.754	3	↓ MOL2 SDF SMILES Flexibase

62609910

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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)	4.49	5.89	-6.04	2	3	0	52	282.746	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.49	5.79	-28.22	3	3	1	53	283.754	4	↓ MOL2 SDF SMILES Flexibase

62609911

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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)	4.38	5.63	-6.11	2	3	0	52	268.719	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.38	5.45	-30.2	3	3	1	53	269.727	4	↓ MOL2 SDF SMILES Flexibase

62609920

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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)	4.59	6.13	-5.95	2	3	0	52	282.746	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.59	5.97	-30.55	3	3	1	53	283.754	4	↓ MOL2 SDF SMILES Flexibase

62609925

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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)	4.70	6.02	-6.07	2	3	0	52	282.746	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.70	5.94	-28.76	3	3	1	53	283.754	4	↓ MOL2 SDF SMILES Flexibase

62609929

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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)	4.70	6.02	-5.93	2	3	0	52	282.746	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.70	5.94	-28.75	3	3	1	53	283.754	4	↓ MOL2 SDF SMILES Flexibase

62609930

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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)	2.74	3.34	-6.57	2	3	0	52	226.638	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	3.26	-30.25	3	3	1	53	227.646	1	↓ MOL2 SDF SMILES Flexibase

62609952

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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)	3.32	4.07	-6.41	2	3	0	52	240.665	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.32	3.89	-29.51	3	3	1	53	241.673	2	↓ MOL2 SDF SMILES Flexibase

62609955

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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)	4.06	5.42	-5.95	2	3	0	52	268.719	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.06	5.3	-29.09	3	3	1	53	269.727	3	↓ MOL2 SDF SMILES Flexibase

62609962

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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)	4.14	5.26	-6.09	2	3	0	52	268.719	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.14	5.18	-28.42	3	3	1	53	269.727	3	↓ MOL2 SDF SMILES Flexibase

62609966

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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)	4.14	5.26	-6.02	2	3	0	52	268.719	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.14	5.18	-28.39	3	3	1	53	269.727	3	↓ MOL2 SDF SMILES Flexibase

62609974

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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)	4.88	6.41	-6.03	2	3	0	52	282.746	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.88	6.24	-30.52	3	3	1	53	283.754	5	↓ MOL2 SDF SMILES Flexibase

62609981

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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	3.14	-7.06	2	4	0	61	270.691	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.92	2.96	-31	3	4	1	63	271.699	4	↓ MOL2 SDF SMILES Flexibase

62609985

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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)	3.30	4.1	-6.92	2	4	0	61	284.718	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.30	3.94	-31.06	3	4	1	63	285.726	5	↓ MOL2 SDF SMILES Flexibase

62609987

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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	3.59	-6.38	2	3	0	52	280.608	2	↓ MOL2 SDF SMILES Flexibase

62610003

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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)	4.79	5.2	-6.38	2	3	0	52	282.746	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.79	5.12	-27.73	3	3	1	53	283.754	3	↓ MOL2 SDF SMILES Flexibase

62610029

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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)	2.52	2.74	-6.1	2	3	0	52	212.611	1	↓ MOL2 SDF SMILES Flexibase

59211548

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44269571
44269574
44269601
44269610

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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)	6.02	8.26	-6.74	2	3	0	52	327.255	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.02	8.17	-26.13	3	3	1	53	328.263	7	↓ MOL2 SDF SMILES Flexibase

59211549

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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)	5.52	8.01	-5.47	2	3	0	52	272.392	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.52	7.79	-27.5	3	3	1	53	273.4	7	↓ MOL2 SDF SMILES Flexibase

59211550

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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)	5.78	7.93	-5.94	2	3	0	52	292.81	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.78	7.74	-29.9	3	3	1	53	293.818	7	↓ MOL2 SDF SMILES Flexibase

59211551

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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)	5.87	7.86	-7.76	2	3	0	52	310.8	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.87	7.84	-26.37	3	3	1	53	311.808	7	↓ MOL2 SDF SMILES Flexibase

59211552

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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)	5.12	7.41	-5.88	2	3	0	52	258.365	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.12	7.22	-27.74	3	3	1	53	259.373	7	↓ MOL2 SDF SMILES Flexibase

59211553

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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)	5.93	8.03	-5.5	2	3	0	52	337.261	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.93	7.84	-31.03	3	3	1	53	338.269	7	↓ MOL2 SDF SMILES Flexibase

59211554

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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)	5.80	7.93	-5.62	2	3	0	52	292.81	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.80	7.73	-30.92	3	3	1	53	293.818	7	↓ MOL2 SDF SMILES Flexibase

59211555

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34975988

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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)	5.29	7.47	-6.13	2	3	0	52	276.355	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.29	7.28	-31.62	3	3	1	53	277.363	7	↓ MOL2 SDF SMILES Flexibase

59211556

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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)	5.18	6.71	-6.89	2	4	0	61	288.391	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.18	6.5	-30.16	3	4	1	63	289.399	8	↓ MOL2 SDF SMILES Flexibase

59211557

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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)	6.41	8.41	-5.69	2	3	0	52	327.255	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.41	8.25	-30.05	3	3	1	53	328.263	7	↓ MOL2 SDF SMILES Flexibase

65339917

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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)	2.11	3.67	-7.44	1	3	0	46	189.214	1	↓ MOL2 SDF SMILES Flexibase

65341763

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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)	2.29	4.84	-11.26	1	4	0	63	217.224	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	5.85	-48.04	0	4	-1	66	216.216	2	↓ MOL2 SDF SMILES Flexibase

65532420

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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)	2.55	3.81	-8.58	1	3	0	46	225.194	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	4.57	-41.42	0	3	-1	49	224.186	1	↓ MOL2 SDF SMILES Flexibase

40447851

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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)	2.38	6.26	-10.34	0	3	0	43	201.225	2	↓ MOL2 SDF SMILES Flexibase

40447881

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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	7.07	-47.5	0	4	-1	66	216.216	2	↓ MOL2 SDF SMILES Flexibase

41204159

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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	4.4	-6.8	2	3	0	52	188.23	1	↓ MOL2 SDF SMILES Flexibase

41211111

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61681339

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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)	2.97	4.17	-6.15	2	3	0	52	202.257	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	3.98	-26.64	3	3	1	53	203.265	2	↓ MOL2 SDF SMILES Flexibase

41211113

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8337569

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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	4.18	-6.17	2	3	0	52	202.257	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.00	4	-26.64	3	3	1	53	203.265	2	↓ MOL2 SDF SMILES Flexibase

41228941

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55332257
61681330
61681331

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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)	3.46	4.75	-6.03	2	3	0	52	216.284	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.46	4.68	-25.57	3	3	1	53	217.292	2	↓ MOL2 SDF SMILES Flexibase

41228943

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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)	3.47	4.95	-5.98	2	3	0	52	216.284	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.47	4.76	-26.85	3	3	1	53	217.292	3	↓ MOL2 SDF SMILES Flexibase

41228945

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55332856
36936594
36936615

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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)	3.48	4.76	-6.04	2	3	0	52	216.284	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.48	4.69	-25.55	3	3	1	53	217.292	2	↓ MOL2 SDF SMILES Flexibase

41228947

Analogs

26512413

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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)	3.50	4.96	-5.98	2	3	0	52	216.284	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.50	4.77	-26.86	3	3	1	53	217.292	3	↓ MOL2 SDF SMILES Flexibase

41233755

Analogs

49671965

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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	4.15	-7.88	2	3	0	52	220.247	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	4.08	-25.55	3	3	1	53	221.255	2	↓ MOL2 SDF SMILES Flexibase

41239309

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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)	1.73	2.79	-47.4	2	5	-1	92	221.167	2	↓ MOL2 SDF SMILES Flexibase

41460327

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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)	4.89	6.04	-6.04	2	3	0	52	285.174	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.89	5.86	-32.44	3	3	1	53	286.182	4	↓ MOL2 SDF SMILES Flexibase

41460329

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50039513

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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)	4.58	5.49	-5.84	2	3	0	52	285.174	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.58	5.75	-32.3	3	3	1	53	286.182	3	↓ MOL2 SDF SMILES Flexibase

41463394

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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)	3.44	3.55	-6.54	2	4	0	61	287.146	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	3.36	-33.58	3	4	1	63	288.154	4	↓ MOL2 SDF SMILES Flexibase

41487217

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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)	4.17	3.96	-6.99	2	3	0	52	297.063	2	↓ MOL2 SDF SMILES Flexibase

49351020

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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)	3.95	4.38	-5.62	2	3	0	52	252.264	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.95	4.31	-29.13	3	3	1	53	253.272	2	↓ MOL2 SDF SMILES Flexibase

49351057

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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)	2.79	3.68	-6.24	2	4	0	61	268.263	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.79	3.49	-33.06	3	4	1	63	269.271	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 53318
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 = 53318 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=53318&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": "53318"        

    });
</script>

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