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)	2.07	5.94	-7.43	2	3	0	44	215.3	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.07	6.08	-28.51	3	3	1	45	216.308	3	↓ MOL2 SDF SMILES Flexibase

52918846

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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)	2.00	5.56	-6.07	2	3	0	44	201.273	3	↓ MOL2 SDF SMILES Flexibase

52918847

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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)	2.23	5.4	-5.39	2	3	0	44	221.691	3	↓ MOL2 SDF SMILES Flexibase

52918848

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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	5.5	-5.31	2	3	0	44	266.142	3	↓ MOL2 SDF SMILES Flexibase

52918852

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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)	2.45	6.56	-6.4	2	3	0	44	229.327	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.45	6.66	-27.83	3	3	1	45	230.335	3	↓ MOL2 SDF SMILES Flexibase

52918853

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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)	2.91	7.3	-6.09	2	3	0	44	243.354	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.91	7.41	-27.9	3	3	1	45	244.362	4	↓ MOL2 SDF SMILES Flexibase

52918860

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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)	2.76	5.85	-7.76	2	3	0	44	255.243	4	↓ MOL2 SDF SMILES Flexibase

52918865

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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)	2.67	6.43	-6.5	2	3	0	44	249.745	3	↓ MOL2 SDF SMILES Flexibase

52918866

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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)	2.81	6.52	-6.49	2	3	0	44	294.196	3	↓ MOL2 SDF SMILES Flexibase

71584072

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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	9.51	-46.19	0	4	-1	58	257.313	6	↓ MOL2 SDF SMILES Flexibase

71584075

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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	9.43	-56.6	0	4	-1	58	257.313	6	↓ MOL2 SDF SMILES Flexibase

36867998

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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	7.73	-11.27	0	3	0	35	228.295	4	↓ MOL2 SDF SMILES Flexibase

36868097

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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)	2.31	8.45	-17.05	0	6	0	81	273.292	5	↓ MOL2 SDF SMILES Flexibase

36868147

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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	5.18	-9.1	1	3	0	38	230.311	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.90	5.31	-28.82	2	3	1	39	231.319	4	↓ MOL2 SDF SMILES Flexibase

36868250

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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)	1.86	5.9	-13.34	1	6	0	84	275.308	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	6.03	-40.85	2	6	1	85	276.316	5	↓ MOL2 SDF SMILES Flexibase

36868343

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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)	1.75	5.9	-48.27	3	3	1	45	230.335	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	5.49	-6.52	2	3	0	44	229.327	4	↓ MOL2 SDF SMILES Flexibase

36868385

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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)	1.71	6.61	-56.14	3	6	1	91	275.332	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	6.21	-11.7	2	6	0	90	274.324	5	↓ MOL2 SDF SMILES Flexibase

36868472

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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)	2.12	7.77	-42.94	2	3	1	34	244.362	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.12	6.32	-6.06	1	3	0	30	243.354	5	↓ MOL2 SDF SMILES Flexibase

36868514

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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)	2.08	8.49	-50.91	2	6	1	80	289.359	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	7.03	-10.46	1	6	0	76	288.351	6	↓ MOL2 SDF SMILES Flexibase

36868584

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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	8.68	-42.18	2	3	1	34	258.389	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	7.31	-5.84	1	3	0	30	257.381	6	↓ MOL2 SDF SMILES Flexibase

36868679

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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	9.43	-43.03	2	3	1	34	272.416	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	8.07	-5.68	1	3	0	30	271.408	7	↓ MOL2 SDF SMILES Flexibase

36868770

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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)	2.79	9.15	-40.42	2	3	1	34	272.416	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	7.96	-5.68	1	3	0	30	271.408	6	↓ MOL2 SDF SMILES Flexibase

36868940

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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)	3.14	9.14	-7.07	0	2	0	18	248.757	4	↓ MOL2 SDF SMILES Flexibase

36868958

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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)	3.10	9.85	-11.7	0	5	0	64	293.754	5	↓ MOL2 SDF SMILES Flexibase

54715978

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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	8.53	-9.64	0	3	0	35	242.322	4	↓ MOL2 SDF SMILES Flexibase

54716006

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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)	2.42	9.25	-15.15	0	6	0	81	287.319	5	↓ MOL2 SDF SMILES Flexibase

54716068

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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	7.46	-8.52	0	3	0	35	214.268	4	↓ MOL2 SDF SMILES Flexibase

54716098

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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)	1.98	8.18	-13.55	0	6	0	81	259.265	5	↓ MOL2 SDF SMILES Flexibase

54716178

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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)	1.87	7.39	-17.13	0	6	0	81	245.238	5	↓ MOL2 SDF SMILES Flexibase

54716238

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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	8.29	-8.27	0	3	0	35	228.295	5	↓ MOL2 SDF SMILES Flexibase

54716268

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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	9	-13.31	0	6	0	81	273.292	6	↓ MOL2 SDF SMILES Flexibase

54716329

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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)	2.96	9.38	-9.48	0	3	0	35	256.349	5	↓ MOL2 SDF SMILES Flexibase

54716441

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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)	0.43	6.65	-45.09	3	3	1	45	244.362	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	6.32	-7.06	2	3	0	44	243.354	4	↓ MOL2 SDF SMILES Flexibase

54716442

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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)	0.43	6.58	-47.73	3	3	1	45	244.362	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	6.32	-6.4	2	3	0	44	243.354	4	↓ MOL2 SDF SMILES Flexibase

54716497

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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)	0.39	7.37	-52.67	3	6	1	91	289.359	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	7.06	-10.99	2	6	0	90	288.351	5	↓ MOL2 SDF SMILES Flexibase

54716498

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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)	0.39	7.3	-56.09	3	6	1	91	289.359	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	7.03	-11.46	2	6	0	90	288.351	5	↓ MOL2 SDF SMILES Flexibase

54716623

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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)	0.93	7.48	-44.34	3	3	1	45	258.389	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.93	7.17	-5.99	2	3	0	44	257.381	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.93	7.58	-101.58	4	3	2	47	259.397	5	↓ MOL2 SDF SMILES Flexibase

54716624

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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)	0.93	7.58	-44.38	3	3	1	45	258.389	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.93	7.27	-6.99	2	3	0	44	257.381	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.93	7.69	-102.15	4	3	2	47	259.397	5	↓ MOL2 SDF SMILES Flexibase

54716785

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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)	1.26	5.69	-53.71	3	6	1	91	247.278	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	5.29	-10.57	2	6	0	90	246.27	5	↓ MOL2 SDF SMILES Flexibase

54716869

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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)	-0.02	5.63	-45.01	3	3	1	45	216.308	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.02	5.32	-5.27	2	3	0	44	215.3	4	↓ MOL2 SDF SMILES Flexibase

54716870

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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)	-0.02	5.64	-45.22	3	3	1	45	216.308	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.02	5.31	-5.85	2	3	0	44	215.3	4	↓ MOL2 SDF SMILES Flexibase

54716929

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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)	-0.06	6.36	-52.02	3	6	1	91	261.305	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.06	6.02	-10.02	2	6	0	90	260.297	5	↓ MOL2 SDF SMILES Flexibase

54716930

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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)	-0.06	6.36	-52.56	3	6	1	91	261.305	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.06	6.03	-10.15	2	6	0	90	260.297	5	↓ MOL2 SDF SMILES Flexibase

54717126

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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)	0.49	6.45	-44.45	3	3	1	45	230.335	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.49	6.14	-5.09	2	3	0	44	229.327	5	↓ MOL2 SDF SMILES Flexibase

54717128

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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)	0.49	6.44	-44.72	3	3	1	45	230.335	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.49	6.11	-5.63	2	3	0	44	229.327	5	↓ MOL2 SDF SMILES Flexibase

54717233

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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)	0.44	7.17	-51.59	3	6	1	91	275.332	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.44	6.86	-9.56	2	6	0	90	274.324	6	↓ MOL2 SDF SMILES Flexibase

54717234

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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)	0.44	7.16	-52.24	3	6	1	91	275.332	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.44	6.82	-9.95	2	6	0	90	274.324	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1331
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 = 1331 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1331&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": "1331"        

    });
</script>

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