ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

37072478

Analogs

44512403
44512405
44515994
44515996
44516555

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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)	3.83	9.42	-92.78	3	2	2	21	282.497	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	8.59	-34.59	2	2	1	16	281.489	5	↓ MOL2 SDF SMILES Flexibase

37072479

Analogs

44515994
44515996
44516555
44516557
44517622

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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)	3.83	9.75	-92.05	3	2	2	21	282.497	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	9.21	-33.58	2	2	1	16	281.489	5	↓ MOL2 SDF SMILES Flexibase

37072480

Analogs

44515994
44515996
44517622
44517623

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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)	3.83	9.79	-90.79	3	2	2	21	282.497	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	8.84	-32.94	2	2	1	16	281.489	5	↓ MOL2 SDF SMILES Flexibase

37072481

Analogs

44515994
44515996
44517622
44517623

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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)	3.83	9.41	-92.52	3	2	2	21	282.497	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	9.01	-33.28	2	2	1	16	281.489	5	↓ MOL2 SDF SMILES Flexibase

37072486

Analogs

44512403
44512405
44517180
44517922
44517923

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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)	4.21	10.16	-94.2	3	2	2	21	296.524	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	9.83	-32.56	2	2	1	16	295.516	6	↓ MOL2 SDF SMILES Flexibase

37072487

Analogs

44512403
44512405
44516555
44516557
44517180

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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)	4.21	10.4	-92.34	3	2	2	21	296.524	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	9.86	-32.56	2	2	1	16	295.516	6	↓ MOL2 SDF SMILES Flexibase

37072488

Analogs

44512403
44512405
44516555
44516557
44517776

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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)	4.21	10.44	-91.04	3	2	2	21	296.524	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	9.47	-31.69	2	2	1	16	295.516	6	↓ MOL2 SDF SMILES Flexibase

37072489

Analogs

44512403
44512405
44515994
44515996
44516555

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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)	4.21	10.06	-93.08	3	2	2	21	296.524	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	9.23	-33.61	2	2	1	16	295.516	6	↓ MOL2 SDF SMILES Flexibase

37072492

Analogs

44512403
44512405
44515994
44515996
44516555

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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)	4.71	10.9	-95.75	3	2	2	21	310.551	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.71	10.53	-33.14	2	2	1	16	309.543	7	↓ MOL2 SDF SMILES Flexibase

37072493

Analogs

44512403
44512405
44515994
44515996
44516555

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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)	4.71	11.14	-93.8	3	2	2	21	310.551	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.71	10.5	-32.99	2	2	1	16	309.543	7	↓ MOL2 SDF SMILES Flexibase

37072494

Analogs

44512387
44512403
44512405
44515994
44515996

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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)	4.71	11.18	-92.48	3	2	2	21	310.551	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.71	10.29	-31.51	2	2	1	16	309.543	7	↓ MOL2 SDF SMILES Flexibase

37072495

Analogs

44512403
44512405
44515994
44515996
44516555

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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)	4.71	10.81	-94.58	3	2	2	21	310.551	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.71	10.03	-34.4	2	2	1	16	309.543	7	↓ MOL2 SDF SMILES Flexibase

37076315

Analogs

32900544
32900543

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Popular Name: methyl methyl

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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)	2.54	8.19	-34.25	2	4	1	43	311.471	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	9.05	-86.18	3	4	2	47	312.479	7	↓ MOL2 SDF SMILES Flexibase

37076316

Analogs

32900544
32900543

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Popular Name: methyl methyl

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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)	2.54	8.41	-33.62	2	4	1	43	311.471	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	9.33	-87.91	3	4	2	47	312.479	7	↓ MOL2 SDF SMILES Flexibase

37076317

Analogs

32900544
32900543

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	2.54	8.47	-34.89	2	4	1	43	311.471	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	9.24	-87.27	3	4	2	47	312.479	7	↓ MOL2 SDF SMILES Flexibase

37076318

Analogs

32900544
32900543

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	2.54	8.35	-34.46	2	4	1	43	311.471	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	9.09	-86.07	3	4	2	47	312.479	7	↓ MOL2 SDF SMILES Flexibase

37087798

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)	2.23	8.87	-70.17	3	4	1	61	297.444	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	7.93	-66.64	2	4	0	57	296.436	6	↓ MOL2 SDF SMILES Flexibase

37087799

Analogs

13389049
13389051
12912469
12912472

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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)	2.23	9.27	-71.38	3	4	1	61	297.444	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	8.33	-59.45	2	4	0	57	296.436	6	↓ MOL2 SDF SMILES Flexibase

37087800

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)	2.23	9.15	-68.9	3	4	1	61	297.444	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	8.4	-61.83	2	4	0	57	296.436	6	↓ MOL2 SDF SMILES Flexibase

37087801

Analogs

13389049
13389051
12912469
12912472

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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)	2.23	8.87	-70.37	3	4	1	61	297.444	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	7.85	-66.4	2	4	0	57	296.436	6	↓ MOL2 SDF SMILES Flexibase

37087806

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)	2.60	9.93	-70.67	3	4	1	61	311.471	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	8.98	-57.75	2	4	0	57	310.463	7	↓ MOL2 SDF SMILES Flexibase

37087807

Analogs

13389049
13389051
12912469
12912472

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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)	2.60	9.53	-69.45	3	4	1	61	311.471	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	8.58	-65.18	2	4	0	57	310.463	7	↓ MOL2 SDF SMILES Flexibase

37087809

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)	2.60	9.6	-66.02	3	4	1	61	311.471	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	8.7	-61.82	2	4	0	57	310.463	7	↓ MOL2 SDF SMILES Flexibase

37087810

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)	2.60	9.81	-68.2	3	4	1	61	311.471	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	9.06	-60.15	2	4	0	57	310.463	7	↓ MOL2 SDF SMILES Flexibase

62841701

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)	2.09	7.39	-95.76	3	2	2	21	240.416	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	5.52	-38.81	2	2	1	20	239.408	4	↓ MOL2 SDF SMILES Flexibase

62841746

Analogs

10434630

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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)	1.85	5.7	-99.5	4	2	2	33	226.389	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.85	4.51	-37.98	3	2	1	29	225.381	4	↓ MOL2 SDF SMILES Flexibase

62841808

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)	2.47	7.71	-94.42	3	2	2	21	254.443	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	6.53	-37.94	2	2	1	20	253.435	5	↓ MOL2 SDF SMILES Flexibase

62841810

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)	2.89	8.01	-100.45	3	2	2	21	274.861	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	6.14	-39.19	2	2	1	20	273.853	4	↓ MOL2 SDF SMILES Flexibase

62841828

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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)	2.77	8.13	-94.07	3	2	2	21	268.47	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	6.84	-38.02	2	2	1	20	267.462	5	↓ MOL2 SDF SMILES Flexibase

62841843

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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)	2.65	7.82	-92.51	3	2	2	21	254.443	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	5.88	-39.08	2	2	1	20	253.435	4	↓ MOL2 SDF SMILES Flexibase

62841844

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)	2.65	7.75	-94.17	3	2	2	21	254.443	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	5.88	-38.97	2	2	1	20	253.435	4	↓ MOL2 SDF SMILES Flexibase

62841848

Analogs

42402352

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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)	2.83	7.83	-99.01	3	2	2	21	319.312	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	6.33	-38.74	2	2	1	20	318.304	4	↓ MOL2 SDF SMILES Flexibase

62841934

Analogs

10434659

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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)	2.07	6.53	-99.49	4	2	2	33	240.416	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	5.37	-39.56	3	2	1	29	239.408	4	↓ MOL2 SDF SMILES Flexibase

62850673

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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)	2.43	7.81	-97.22	3	2	2	21	254.443	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	5.92	-39.55	2	2	1	20	253.435	5	↓ MOL2 SDF SMILES Flexibase

62850674

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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)	2.99	8.55	-104.6	3	2	2	21	268.47	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.99	6.92	-40	2	2	1	20	267.462	6	↓ MOL2 SDF SMILES Flexibase

62850760

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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)	2.18	6.18	-107.93	4	2	2	33	240.416	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	5	-39.15	3	2	1	29	239.408	5	↓ MOL2 SDF SMILES Flexibase

62850761

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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	6.93	-109.81	4	2	2	33	254.443	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.74	5.77	-39.54	3	2	1	29	253.435	6	↓ MOL2 SDF SMILES Flexibase

62850881

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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)	2.80	8.19	-95.07	3	2	2	21	268.47	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	6.69	-38.25	2	2	1	20	267.462	6	↓ MOL2 SDF SMILES Flexibase

62850882

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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)	3.36	9.11	-102.25	3	2	2	21	282.497	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.36	7.35	-41.85	2	2	1	20	281.489	7	↓ MOL2 SDF SMILES Flexibase

62850885

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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)	3.23	8.5	-101.07	3	2	2	21	288.888	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.23	8.29	-39.18	2	2	1	20	287.88	5	↓ MOL2 SDF SMILES Flexibase

62850886

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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)	3.79	9.17	-110.04	3	2	2	21	302.915	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.79	7.54	-41.15	2	2	1	20	301.907	6	↓ MOL2 SDF SMILES Flexibase

62850917

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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	8.7	-95.3	3	2	2	21	282.497	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	7.05	-40.01	2	2	1	20	281.489	6	↓ MOL2 SDF SMILES Flexibase

62850918

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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	9.36	-100.01	3	2	2	21	296.524	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	7.84	-40.23	2	2	1	20	295.516	7	↓ MOL2 SDF SMILES Flexibase

62850947

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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)	2.99	7.97	-94.09	3	2	2	21	268.47	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.99	6.27	-40.06	2	2	1	20	267.462	5	↓ MOL2 SDF SMILES Flexibase

62850948

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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)	2.99	7.79	-90.96	3	2	2	21	268.47	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.99	6.49	-40.58	2	2	1	20	267.462	5	↓ MOL2 SDF SMILES Flexibase

62850949

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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)	3.54	8.73	-95.7	3	2	2	21	282.497	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	7.02	-40.55	2	2	1	20	281.489	6	↓ MOL2 SDF SMILES Flexibase

62850950

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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)	3.54	9.08	-96.52	3	2	2	21	282.497	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	7.27	-39.52	2	2	1	20	281.489	6	↓ MOL2 SDF SMILES Flexibase

62850957

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43687231
42402352

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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)	3.16	8.49	-99.82	3	2	2	21	333.339	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.16	8.27	-38.85	2	2	1	20	332.331	5	↓ MOL2 SDF SMILES Flexibase

62850958

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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)	3.72	9.15	-110.59	3	2	2	21	347.366	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.72	7.59	-41.22	2	2	1	20	346.358	6	↓ MOL2 SDF SMILES Flexibase

62851222

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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)	2.40	7.01	-107.94	4	2	2	33	254.443	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	5.83	-39.3	3	2	1	29	253.435	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 133922
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 = 133922 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=133922&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": "133922"        

    });
</script>

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