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)	3.69	8.42	-31.77	3	2	1	30	247.406	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	5.79	-0.88	2	2	0	29	246.398	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.69	7.88	-118.38	4	2	2	32	248.414	4	↓ MOL2 SDF SMILES Flexibase

52883229

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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)	3.69	7.69	-31.93	3	2	1	30	247.406	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	6.58	-1.47	2	2	0	29	246.398	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.69	7.92	-118.55	4	2	2	32	248.414	4	↓ MOL2 SDF SMILES Flexibase

52883234

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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	8.55	-34.27	3	2	1	30	261.433	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.06	7.1	-1.18	2	2	0	29	260.425	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.06	8.8	-119.72	4	2	2	32	262.441	5	↓ MOL2 SDF SMILES Flexibase

52883235

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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	8.19	-30.32	3	2	1	30	261.433	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.06	7.05	-1.09	2	2	0	29	260.425	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.06	8.52	-120.83	4	2	2	32	262.441	5	↓ MOL2 SDF SMILES Flexibase

52883372

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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)	3.44	6.09	-35.62	4	2	1	43	233.379	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	6.46	-129.37	5	2	2	44	234.387	4	↓ MOL2 SDF SMILES Flexibase

52883373

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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)	3.44	6.24	-40.13	4	2	1	43	233.379	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	6.49	-129.14	5	2	2	44	234.387	4	↓ MOL2 SDF SMILES Flexibase

52883476

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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	8.12	-32.93	3	2	1	30	261.433	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.46	8.31	-119.94	4	2	2	32	262.441	4	↓ MOL2 SDF SMILES Flexibase

52883477

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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	9.01	-32.29	3	2	1	30	261.433	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.46	8.59	-119.41	4	2	2	32	262.441	4	↓ MOL2 SDF SMILES Flexibase

52883496

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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)	3.69	8.34	-32.77	3	2	1	30	261.433	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	6.59	-0.87	2	2	0	29	260.425	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.69	8.53	-119.29	4	2	2	32	262.441	4	↓ MOL2 SDF SMILES Flexibase

52883497

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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)	3.69	8.44	-32.73	3	2	1	30	261.433	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	6.63	-1.07	2	2	0	29	260.425	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.69	8.74	-119.37	4	2	2	32	262.441	4	↓ MOL2 SDF SMILES Flexibase

52883498

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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)	3.69	8.11	-32.57	3	2	1	30	261.433	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	6.18	-0.78	2	2	0	29	260.425	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.69	8.3	-119.33	4	2	2	32	262.441	4	↓ MOL2 SDF SMILES Flexibase

52883499

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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)	3.69	8.68	-33.04	3	2	1	30	261.433	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	7.08	-1.35	2	2	0	29	260.425	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.69	8.96	-119.68	4	2	2	32	262.441	4	↓ MOL2 SDF SMILES Flexibase

52883506

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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	9.66	-32.46	3	2	1	30	275.46	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.14	9.18	-119.68	4	2	2	32	276.468	5	↓ MOL2 SDF SMILES Flexibase

52883507

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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	8.75	-32.93	3	2	1	30	275.46	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.14	8.99	-121.14	4	2	2	32	276.468	5	↓ MOL2 SDF SMILES Flexibase

52883572

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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)	3.93	8.2	-31.75	3	2	1	30	261.433	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.93	7.44	-1.36	2	2	0	29	260.425	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.93	8.39	-117.91	4	2	2	32	262.441	4	↓ MOL2 SDF SMILES Flexibase

52883573

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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)	3.93	8.15	-31.14	3	2	1	30	261.433	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.93	7.4	-1.12	2	2	0	29	260.425	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.93	8.38	-117.03	4	2	2	32	262.441	4	↓ MOL2 SDF SMILES Flexibase

52883574

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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)	3.93	8.47	-31.28	3	2	1	30	261.433	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.93	6.86	-1.38	2	2	0	29	260.425	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.93	8.73	-117.75	4	2	2	32	262.441	4	↓ MOL2 SDF SMILES Flexibase

52883575

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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)	3.93	8.54	-31.97	3	2	1	30	261.433	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.93	7.28	-0.95	2	2	0	29	260.425	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.93	8.85	-118.71	4	2	2	32	262.441	4	↓ MOL2 SDF SMILES Flexibase

52883638

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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)	3.89	6.27	-33.81	4	2	1	43	247.406	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.89	6.66	-127.36	5	2	2	44	248.414	4	↓ MOL2 SDF SMILES Flexibase

52883639

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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)	3.89	6.38	-38	4	2	1	43	247.406	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.89	6.62	-126.91	5	2	2	44	248.414	4	↓ MOL2 SDF SMILES Flexibase

52918191

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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)	3.49	8.26	-36.45	3	2	1	30	233.379	4	↓ MOL2 SDF SMILES Flexibase

52918193

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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)	3.86	8.66	-35.14	3	2	1	30	247.406	5	↓ MOL2 SDF SMILES Flexibase

52918485

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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	8.88	-37.06	3	2	1	30	247.406	4	↓ MOL2 SDF SMILES Flexibase

52918501

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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)	3.49	8.87	-36.95	3	2	1	30	247.406	4	↓ MOL2 SDF SMILES Flexibase

52918503

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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)	3.49	8.62	-36.79	3	2	1	30	247.406	4	↓ MOL2 SDF SMILES Flexibase

52918505

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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)	3.49	8.64	-36.76	3	2	1	30	247.406	4	↓ MOL2 SDF SMILES Flexibase

52918507

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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)	3.49	8.86	-36.83	3	2	1	30	247.406	4	↓ MOL2 SDF SMILES Flexibase

52918517

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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)	3.94	9.27	-37.53	3	2	1	30	261.433	5	↓ MOL2 SDF SMILES Flexibase

52918605

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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)	2.86	5.44	-34.21	4	3	1	51	263.405	6	↓ MOL2 SDF SMILES Flexibase

52918635

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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)	3.73	8.72	-35.82	3	2	1	30	247.406	4	↓ MOL2 SDF SMILES Flexibase

52918636

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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)	3.73	8.68	-35.85	3	2	1	30	247.406	4	↓ MOL2 SDF SMILES Flexibase

52918638

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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)	3.73	8.66	-35.91	3	2	1	30	247.406	4	↓ MOL2 SDF SMILES Flexibase

52918640

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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)	3.73	8.72	-35.95	3	2	1	30	247.406	4	↓ MOL2 SDF SMILES Flexibase

19988263

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21015658
21015661
21015663
21015666
37864191

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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)	4.61	9.39	-41.4	2	1	1	17	232.391	4	↓ MOL2 SDF SMILES Flexibase

19988267

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21015658
21015661
21015663
21015666
37864191

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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)	4.61	9.62	-41.5	2	1	1	17	232.391	4	↓ MOL2 SDF SMILES Flexibase

19988271

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21015658
21015661
21015663
21015666
37864191

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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)	4.61	9.62	-41.45	2	1	1	17	232.391	4	↓ MOL2 SDF SMILES Flexibase

19988275

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21015658
21015661
21015663
21015666
37864191

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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)	4.61	9.39	-41.39	2	1	1	17	232.391	4	↓ MOL2 SDF SMILES Flexibase

19990741

Analogs

21015658
21015661
21015663
21015666
37864191

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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)	5.27	10.43	-42.63	2	1	1	17	260.445	4	↓ MOL2 SDF SMILES Flexibase

19990744

Analogs

21015658
21015661
21015663
21015666
37864191

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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)	5.27	10.49	-42.67	2	1	1	17	260.445	4	↓ MOL2 SDF SMILES Flexibase

19990747

Analogs

21015658
21015661
21015663
21015666
37864191

Draw Identity 99% 90% 80% 70%

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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)	5.27	10.49	-42.69	2	1	1	17	260.445	4	↓ MOL2 SDF SMILES Flexibase

19990750

Analogs

21015658
21015661
21015663
21015666
37864191

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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)	5.27	10.43	-42.63	2	1	1	17	260.445	4	↓ MOL2 SDF SMILES Flexibase

19994139

Analogs

19912609

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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)	5.36	11.09	-41.46	2	1	1	17	292.462	6	↓ MOL2 SDF SMILES Flexibase

19994370

Analogs

Draw Identity 99% 90% 80% 70%

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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)	5.54	11.33	-42.05	2	1	1	17	278.435	5	↓ MOL2 SDF SMILES Flexibase

19994373

Analogs

Draw Identity 99% 90% 80% 70%

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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)	5.54	10.95	-42.05	2	1	1	17	278.435	5	↓ MOL2 SDF SMILES Flexibase

19994376

Analogs

Draw Identity 99% 90% 80% 70%

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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)	5.54	10.95	-42.07	2	1	1	17	278.435	5	↓ MOL2 SDF SMILES Flexibase

19994379

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)	5.54	11.29	-39.9	2	1	1	17	278.435	5	↓ MOL2 SDF SMILES Flexibase

19995800

Analogs

21019659
19904018

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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)	4.99	10.56	-47.54	2	1	1	17	264.408	6	↓ MOL2 SDF SMILES Flexibase

19997515

Analogs

21057943
21057947
53113619
53113621

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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)	5.62	11.41	-39.89	2	1	1	17	260.445	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 7300
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 = 7300 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=7300&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": "7300"        

    });
</script>

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