ZINC 12

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ZINC Item

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35017560

Analogs

35017561

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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)	1.41	5.16	-16.42	2	9	0	117	480.496	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	5.77	-57.1	1	9	-1	120	479.488	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.41	6.92	-43.81	3	9	1	119	481.504	7	↓ MOL2 SDF SMILES Flexibase

35017561

Analogs

35017560

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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)	1.41	5.12	-16.53	2	9	0	117	480.496	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	5.74	-55.94	1	9	-1	120	479.488	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.41	6.94	-44.56	3	9	1	119	481.504	7	↓ MOL2 SDF SMILES Flexibase

35017564

Analogs

35017565

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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)	-0.14	4.19	-62.33	2	9	0	115	417.441	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.14	2.28	-51.56	1	9	-1	114	416.433	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.14	3.62	-43.36	3	9	1	112	418.449	5	↓ MOL2 SDF SMILES Flexibase

35017565

Analogs

35017564

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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)	-0.14	4.22	-62.47	2	9	0	115	417.441	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.14	2.43	-51.75	1	9	-1	114	416.433	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.14	3.58	-46.2	3	9	1	112	418.449	5	↓ MOL2 SDF SMILES Flexibase

35017567

Analogs

35017569

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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)	0.43	1.17	-44.58	3	10	1	121	457.486	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	0.85	-52.63	1	10	-1	123	455.47	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.43	1.78	-61.8	2	10	0	124	456.478	7	↓ MOL2 SDF SMILES Flexibase

35017569

Analogs

35017567

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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)	0.43	2.61	-46.74	3	10	1	121	457.486	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	0.73	-55.05	1	10	-1	123	455.47	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.43	3.22	-65.36	2	10	0	124	456.478	7	↓ MOL2 SDF SMILES Flexibase

35017571

Analogs

35017573

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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)	-1.27	1.15	-15.75	2	11	0	132	474.493	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.27	1.79	-55.36	1	11	-1	134	473.485	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.27	3.57	-45.5	3	11	1	133	475.501	6	↓ MOL2 SDF SMILES Flexibase

35017573

Analogs

35017571

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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)	-1.27	1.22	-15.92	2	11	0	132	474.493	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.27	1.83	-54.33	1	11	-1	134	473.485	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.27	3.2	-44.52	3	11	1	133	475.501	6	↓ MOL2 SDF SMILES Flexibase

35017575

Analogs

35017577

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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)	-0.12	-0.34	-17.96	2	11	0	132	482.538	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.12	0.29	-57.15	1	11	-1	134	481.53	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.12	1.35	-42.26	3	11	1	133	483.546	7	↓ MOL2 SDF SMILES Flexibase

35017577

Analogs

35017575

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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)	-0.12	-0.11	-18.03	2	11	0	132	482.538	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.12	0.51	-56.3	1	11	-1	134	481.53	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.12	1.59	-44.38	3	11	1	133	483.546	7	↓ MOL2 SDF SMILES Flexibase

35017579

Analogs

35017581

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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)	-0.78	-0.33	-23.08	2	11	0	145	495.533	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.78	0.29	-58.08	1	11	-1	148	494.525	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.78	1.36	-59.84	3	11	1	147	496.541	7	↓ MOL2 SDF SMILES Flexibase

35017581

Analogs

35017579

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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)	-0.78	-0.33	-27.73	2	11	0	145	495.533	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.78	0.28	-69.88	1	11	-1	148	494.525	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.78	1.38	-60.59	3	11	1	147	496.541	7	↓ MOL2 SDF SMILES Flexibase

35017583

Analogs

35017585

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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)	0.36	3.96	-12.47	2	10	0	124	480.5	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.36	4.59	-51.57	1	10	-1	127	479.492	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.36	5.66	-44.97	3	10	1	126	481.508	6	↓ MOL2 SDF SMILES Flexibase

35017585

Analogs

35017583

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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)	0.36	3.86	-13.17	2	10	0	124	480.5	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.36	4.48	-54.4	1	10	-1	127	479.492	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.36	5.55	-44.43	3	10	1	126	481.508	6	↓ MOL2 SDF SMILES Flexibase

35017587

Analogs

35017590

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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)	-1.05	4.91	-29.94	2	11	0	137	496.499	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.05	5.54	-66.95	1	11	-1	140	495.491	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.05	6.61	-70.55	3	11	1	138	497.507	6	↓ MOL2 SDF SMILES Flexibase

35017590

Analogs

35017587

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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)	-1.05	4.49	-35.59	2	11	0	137	496.499	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.05	5.1	-78.01	1	11	-1	140	495.491	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.05	6.19	-70.63	3	11	1	138	497.507	6	↓ MOL2 SDF SMILES Flexibase

35017592

Analogs

35017594

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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)	-0.12	2.04	-70.15	2	10	0	132	453.496	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.12	-0.14	-59.62	1	10	-1	131	452.488	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.12	1.55	-45.11	3	10	1	130	454.504	6	↓ MOL2 SDF SMILES Flexibase

35017594

Analogs

35017592

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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)	-0.12	2.15	-61.59	2	10	0	132	453.496	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.12	0.44	-50.52	1	10	-1	131	452.488	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.12	1.45	-42.51	3	10	1	130	454.504	6	↓ MOL2 SDF SMILES Flexibase

35017596

Analogs

35017598
38453438

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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)	0.60	-0.23	-11.41	3	7	0	100	332.335	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.60	0.39	-52.08	2	7	-1	103	331.327	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.60	1.67	-75.49	3	7	0	107	332.335	3	↓ MOL2 SDF SMILES Flexibase

35017598

Analogs

38453438
35017596

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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)	0.60	-0.27	-10.62	3	7	0	100	332.335	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.60	1.67	-75.44	3	7	0	107	332.335	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.60	1.05	-57.86	4	7	1	104	333.343	3	↓ MOL2 SDF SMILES Flexibase

35017600

Analogs

35017602

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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)	0.21	1.98	-13.51	2	8	0	108	374.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.21	2.6	-50.28	1	8	-1	111	373.364	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.21	3.7	-47.57	3	8	1	110	375.38	3	↓ MOL2 SDF SMILES Flexibase

35017602

Analogs

35017600

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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)	0.21	2	-13.69	2	8	0	108	374.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.21	2.62	-50.63	1	8	-1	111	373.364	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.21	3.71	-47.29	3	8	1	110	375.38	3	↓ MOL2 SDF SMILES Flexibase

35017604

Analogs

35017606

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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)	-0.92	1.39	-16.07	2	10	0	128	431.424	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.92	2.01	-50.26	1	10	-1	131	430.416	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.92	3.1	-46.88	3	10	1	130	432.432	4	↓ MOL2 SDF SMILES Flexibase

35017606

Analogs

35017604

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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)	-0.92	1.36	-15.6	2	10	0	128	431.424	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.92	1.98	-49.62	1	10	-1	131	430.416	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.92	3.07	-47.06	3	10	1	130	432.432	4	↓ MOL2 SDF SMILES Flexibase

35017616

Analogs

36520151
36520153

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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)	1.23	7.05	-78.14	2	7	0	91	360.389	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.23	4.04	-11.39	2	7	0	87	360.389	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.23	4.96	-57.12	1	7	-1	90	359.381	3	↓ MOL2 SDF SMILES Flexibase

35017618

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)	-0.55	4.88	-15.24	2	10	0	125	445.451	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.55	5.83	-54.1	1	10	-1	128	444.443	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.48	3.66	-46.52	3	10	1	130	446.459	4	↓ MOL2 SDF SMILES Flexibase

35017620

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)	0.60	3.07	-16.37	2	9	0	122	424.454	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.60	4.01	-57.02	1	9	-1	124	423.446	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.67	1.85	-46.9	3	9	1	127	425.462	4	↓ MOL2 SDF SMILES Flexibase

35017622

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)	1.24	4.06	-15.38	3	9	0	116	426.452	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.31	3.11	-47.64	4	9	1	121	427.46	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.24	6.98	-79.77	3	9	0	120	426.452	5	↓ MOL2 SDF SMILES Flexibase

35017624

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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)	1.31	5.16	-16.16	2	9	0	105	440.479	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.31	8.01	-78.62	2	9	0	109	440.479	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.31	6.09	-60.02	1	9	-1	108	439.471	5	↓ MOL2 SDF SMILES Flexibase

35017626

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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	4.13	-15.78	3	9	0	116	426.452	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.93	7.05	-79.41	3	9	0	120	426.452	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.93	5.06	-60.91	2	9	-1	119	425.444	5	↓ MOL2 SDF SMILES Flexibase

35017628

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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)	0.64	4.11	-53.31	3	9	1	112	432.476	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.64	2.34	-51.88	1	9	-1	114	430.46	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.64	4.73	-79.29	2	9	0	115	431.468	5	↓ MOL2 SDF SMILES Flexibase

35017630

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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	2.64	-13.97	2	9	0	117	441.463	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	3.25	-54.6	1	9	-1	120	440.455	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.64	4.35	-45.29	3	9	1	119	442.471	5	↓ MOL2 SDF SMILES Flexibase

35017632

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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)	1.57	2.83	-11.76	2	8	0	104	457.531	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	3.44	-53.05	1	8	-1	107	456.523	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	4.54	-41.94	3	8	1	105	458.539	5	↓ MOL2 SDF SMILES Flexibase

35017634

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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)	0.78	4.34	-18.34	2	10	0	118	441.467	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.78	7.28	-79.03	2	10	0	122	441.467	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.78	5.28	-64.13	1	10	-1	121	440.459	5	↓ MOL2 SDF SMILES Flexibase

35017636

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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)	0.78	3.96	-20.29	2	10	0	118	441.467	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.78	4.9	-63.34	1	10	-1	121	440.459	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.85	4.66	-116.97	4	10	2	124	443.483	5	↓ MOL2 SDF SMILES Flexibase

35017638

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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)	0.13	-0.05	-18.34	2	10	0	126	428.424	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.13	2.88	-79.1	2	10	0	130	428.424	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.13	0.89	-62.43	1	10	-1	129	427.416	5	↓ MOL2 SDF SMILES Flexibase

35017639

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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)	1.01	1.66	-17.51	3	10	0	133	494.527	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	2.28	-58.85	2	10	-1	136	493.519	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.01	3.38	-47.82	4	10	1	135	495.535	7	↓ MOL2 SDF SMILES Flexibase

35017641

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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)	-0.34	0.71	-17.84	2	10	0	126	442.451	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.34	3.63	-77.12	2	10	0	130	442.451	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.34	1.65	-61.76	1	10	-1	129	441.443	5	↓ MOL2 SDF SMILES Flexibase

35017643

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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)	0.11	3.67	-21.12	2	11	0	131	442.455	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.11	4.6	-64.6	1	11	-1	134	441.447	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.18	4.38	-117.7	4	11	2	137	444.471	5	↓ MOL2 SDF SMILES Flexibase

35017645

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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)	0.70	3.01	-15.68	2	10	0	126	442.451	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.77	2.64	-63.67	2	10	0	134	442.451	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	3.95	-60.28	1	10	-1	129	441.443	5	↓ MOL2 SDF SMILES Flexibase

35017647

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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)	1.44	0.16	-14.15	2	9	0	117	441.463	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	0.77	-54.05	1	9	-1	120	440.455	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.44	1.87	-25.3	3	9	0	119	442.471	5	↓ MOL2 SDF SMILES Flexibase

35017649

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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)	-0.23	-1.35	-15.56	3	10	0	133	399.386	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.23	-0.54	-54.7	2	10	-1	135	398.378	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.23	-0.16	-38.85	4	10	1	134	400.394	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 15016
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 = 15016 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=15016&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": "15016"        

    });
</script>

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