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)	0.98	4.47	-40.09	1	8	-1	108	283.271	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.98	4.93	-37.82	2	8	0	109	284.279	4	↓ MOL2 SDF SMILES Flexibase

52879915

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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)	0.98	4.31	-40.38	1	8	-1	108	283.271	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.98	4.78	-38.68	2	8	0	109	284.279	4	↓ MOL2 SDF SMILES Flexibase

52899289

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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)	0.09	3.09	-52.9	4	7	1	96	270.32	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.09	3.56	-99.52	5	7	2	97	271.328	5	↓ MOL2 SDF SMILES Flexibase

52925488

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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)	-1.04	-1.79	-12.15	2	8	0	97	224.224	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.04	-1.32	-48.69	3	8	1	99	225.232	6	↓ MOL2 SDF SMILES Flexibase

52925937

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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)	0.16	2.14	-9.68	3	7	0	94	241.258	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.16	2.61	-49.2	4	7	1	95	242.266	3	↓ MOL2 SDF SMILES Flexibase

53663515

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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)	-0.86	1.31	-62.7	3	7	1	87	220.26	2	↓ MOL2 SDF SMILES Flexibase

53663518

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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)	-0.86	1.31	-62.72	3	7	1	87	220.26	2	↓ MOL2 SDF SMILES Flexibase

53663696

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44610034
44610142
44610145
44610146
44610147

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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)	-1.25	0.56	-62	3	7	1	87	194.222	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.25	0.17	-7.83	2	7	0	85	193.214	3	↓ MOL2 SDF SMILES Flexibase

53663876

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44610034
44610112
44610142
44610220
44610338

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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)	-0.26	2.44	-56.74	2	7	1	76	208.249	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.26	0.99	-7.91	1	7	0	71	207.241	4	↓ MOL2 SDF SMILES Flexibase

53664186

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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)	0.51	4.12	-52.7	2	7	1	76	248.314	3	↓ MOL2 SDF SMILES Flexibase

53664371

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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)	0.13	3.7	-48.45	3	7	1	87	282.331	2	↓ MOL2 SDF SMILES Flexibase

53664373

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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)	0.13	3.63	-60.35	3	7	1	87	282.331	2	↓ MOL2 SDF SMILES Flexibase

53664521

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52290775
52290782
52290785
44610012
44610030

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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)	0.53	4.99	-51.74	2	7	1	76	262.341	4	↓ MOL2 SDF SMILES Flexibase

53664646

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44610012
44610030
44610089
44610090
44610142

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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)	1.04	5.74	-52.89	2	7	1	76	276.368	5	↓ MOL2 SDF SMILES Flexibase

53664785

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44609996
44610012
44610030
44610047
44610145

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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)	1.18	5.49	-50.69	2	7	1	76	276.368	4	↓ MOL2 SDF SMILES Flexibase

57998414

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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)	0.99	2.93	-13.66	1	8	0	86	270.252	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.99	3.4	-55.88	2	8	1	88	271.26	3	↓ MOL2 SDF SMILES Flexibase

58000432

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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	5.27	-11.89	1	6	0	68	294.24	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	5.74	-55	2	6	1	69	295.248	4	↓ MOL2 SDF SMILES Flexibase

58000443

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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)	0.26	0.96	-13.2	1	8	0	90	257.257	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.26	1.43	-55.44	2	8	1	91	258.265	4	↓ MOL2 SDF SMILES Flexibase

58000450

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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)	0.21	0.97	-13.08	1	8	0	90	257.257	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.21	1.44	-55.34	2	8	1	91	258.265	4	↓ MOL2 SDF SMILES Flexibase

58000465

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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	2.8	-10.92	1	7	0	81	261.314	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.39	3.27	-48.22	2	7	1	82	262.322	4	↓ MOL2 SDF SMILES Flexibase

58000485

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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)	1.08	6.36	-14.4	0	7	0	83	265.28	3	↓ MOL2 SDF SMILES Flexibase

58000611

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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)	0.69	3.17	-9.49	1	6	0	68	232.272	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.69	3.64	-49.51	2	6	1	69	233.28	3	↓ MOL2 SDF SMILES Flexibase

58002871

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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)	-0.08	3.09	-12.06	1	7	0	81	241.258	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.08	4	-102.31	3	7	2	83	243.274	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.08	3.53	-44.03	2	7	1	82	242.266	3	↓ MOL2 SDF SMILES Flexibase

58003096

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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	5.93	-12.27	1	6	0	68	272.287	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	6.4	-49.95	2	6	1	69	273.295	4	↓ MOL2 SDF SMILES Flexibase

58003099

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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	5.92	-12.29	1	6	0	68	272.287	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	6.39	-49.97	2	6	1	69	273.295	4	↓ MOL2 SDF SMILES Flexibase

58314858

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44610613

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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)	1.59	7.26	-56.54	2	8	1	76	339.427	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	5.03	-11.22	1	8	0	74	338.419	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.59	7.73	-114.7	3	8	2	77	340.435	6	↓ MOL2 SDF SMILES Flexibase

61321730

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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)	-0.14	1.18	-12.63	1	8	0	94	242.246	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.14	1.65	-52.85	2	8	1	95	243.254	3	↓ MOL2 SDF SMILES Flexibase

61364190

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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)	1.70	4.86	-8.69	1	6	0	68	272.337	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.70	5.33	-47.86	2	6	1	69	273.345	2	↓ MOL2 SDF SMILES Flexibase

61364191

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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)	1.70	4.58	-8.29	1	6	0	68	272.337	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.70	5.05	-45.82	2	6	1	69	273.345	2	↓ MOL2 SDF SMILES Flexibase

61364509

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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)	1.25	3.92	-9.01	1	6	0	68	246.299	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.25	4.39	-48.78	2	6	1	69	247.307	3	↓ MOL2 SDF SMILES Flexibase

61364510

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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)	1.25	3.91	-8.99	1	6	0	68	246.299	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.25	4.38	-48.8	2	6	1	69	247.307	3	↓ MOL2 SDF SMILES Flexibase

61379546

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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)	-0.28	2.41	-50.53	2	8	1	82	252.302	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.28	-0.02	-9.05	1	8	0	80	251.294	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.28	2.87	-110.41	3	8	2	83	253.31	7	↓ MOL2 SDF SMILES Flexibase

52340915

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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)	2.32	5.02	-7.66	1	6	0	68	246.318	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	5.49	-46.04	2	6	1	69	247.326	3	↓ MOL2 SDF SMILES Flexibase

52340916

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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)	2.32	5.23	-7.58	1	6	0	68	246.318	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	5.69	-45.76	2	6	1	69	247.326	3	↓ MOL2 SDF SMILES Flexibase

52341158

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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	5.33	-7.49	1	6	0	68	260.345	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	5.78	-44.91	2	6	1	69	261.353	4	↓ MOL2 SDF SMILES Flexibase

52341160

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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	6.33	-8.08	1	6	0	68	260.345	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	6.8	-46.32	2	6	1	69	261.353	4	↓ MOL2 SDF SMILES Flexibase

62810008

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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)	-0.46	-0.95	-56.31	2	7	1	82	193.19	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.46	-2.66	-9.48	1	7	0	77	192.182	2	↓ MOL2 SDF SMILES Flexibase

62819119

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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)	1.02	5.14	-56.72	2	7	1	76	268.304	1	↓ MOL2 SDF SMILES Flexibase

62839318

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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)	0.68	1.79	-46.52	4	8	1	105	272.292	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	1.35	-14.79	3	8	0	103	271.284	5	↓ MOL2 SDF SMILES Flexibase

69138106

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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	4.12	-12.73	1	8	0	90	311.349	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.66	4.59	-54.79	2	8	1	91	312.357	5	↓ MOL2 SDF SMILES Flexibase

69138108

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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)	0.66	5.71	-40.42	2	8	1	85	297.346	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.66	5.27	-12.8	1	8	0	84	296.338	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.66	6.18	-97.63	3	8	2	87	298.354	4	↓ MOL2 SDF SMILES Flexibase

62843609

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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)	0.21	5.03	-49.39	0	8	-1	99	261.265	2	↓ MOL2 SDF SMILES Flexibase

62845626

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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)	0.55	5.52	-48.41	0	8	-1	99	275.292	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.55	3.67	-11.82	1	8	0	97	276.3	3	↓ MOL2 SDF SMILES Flexibase

62845967

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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)	1.11	6.25	-49	0	8	-1	99	289.319	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.11	4.43	-13.55	1	8	0	97	290.327	4	↓ MOL2 SDF SMILES Flexibase

69145098

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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)	-0.50	-0.13	-17.86	1	8	0	102	268.302	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.50	0.34	-58.14	2	8	1	103	269.31	2	↓ MOL2 SDF SMILES Flexibase

69145099

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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)	-0.50	-0.13	-17.86	1	8	0	102	268.302	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.50	0.34	-58.18	2	8	1	103	269.31	2	↓ MOL2 SDF SMILES Flexibase

69153633

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44610310
44610320
44610322
44610324
44610338

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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	5.21	-44.98	2	7	1	72	276.368	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	3.01	-7.57	1	7	0	71	275.36	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.71	5.68	-107.07	3	7	2	74	277.376	4	↓ MOL2 SDF SMILES Flexibase

69157761

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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)	0.15	6.28	-106.24	3	9	2	90	327.396	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.15	3.61	-12.5	1	9	0	87	325.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.15	3.93	-42.82	2	9	1	89	326.388	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14821
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 = 14821 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14821&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": "14821"        

    });
</script>

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