ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

53650865

Analogs

42464012
42464014
43966363
43966365

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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)	1.93	5.96	-36.9	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	7.8	-111.32	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

53650868

Analogs

42464032
42464034
42464036
42464038
42466613

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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)	1.93	5.55	-31.44	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	7.5	-105.38	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

53651282

Analogs

43966363
43966365
43966367
43966369

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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)	2.43	6.72	-37.62	2	3	1	29	255.426	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	8.56	-113.76	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase

53651284

Analogs

43966363
43966365
43966367
43966369

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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)	2.43	6.31	-32	2	3	1	29	255.426	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	8.26	-107.52	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase

53651697

Analogs

42464040
42464042
42466613
42466615
43966363

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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)	2.58	6.48	-35.27	2	3	1	29	255.426	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.58	8.33	-110.64	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

53651699

Analogs

42466613
42466615
43966363
43966365

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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)	2.58	6.02	-29.98	2	3	1	29	255.426	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.58	8.02	-104	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

53652708

Analogs

43966381
43966383
43966384
43966386
43966576

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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)	3.09	6.86	-33.46	2	3	1	29	269.453	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.09	8.73	-108.26	3	3	2	30	270.461	5	↓ MOL2 SDF SMILES Flexibase

53652711

Analogs

43966363
43966365
43966367
43966369

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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)	3.09	6.48	-28.3	2	3	1	29	269.453	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.09	8.43	-102.7	3	3	2	30	270.461	5	↓ MOL2 SDF SMILES Flexibase

53653125

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)	2.67	7.38	-37.78	2	3	1	29	269.453	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.67	9.25	-114.32	3	3	2	30	270.461	6	↓ MOL2 SDF SMILES Flexibase

53653128

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)	2.67	6.91	-31.86	2	3	1	29	269.453	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.67	8.94	-108.45	3	3	2	30	270.461	6	↓ MOL2 SDF SMILES Flexibase

53653619

Analogs

42466613
42466615
43966363
43966365

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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)	1.54	5.11	-36.83	2	4	1	38	271.425	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.54	4.41	-2.59	1	4	0	34	270.417	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	6.67	-27.21	2	4	1	35	271.425	7	↓ MOL2 SDF SMILES Flexibase

53653623

Analogs

42466613
42466615
43966363
43966365

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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)	1.54	4.71	-31.53	2	4	1	38	271.425	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.54	3.03	-2.4	1	4	0	34	270.417	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	5.35	-28.81	2	4	1	35	271.425	7	↓ MOL2 SDF SMILES Flexibase

53654201

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)	1.80	4.93	-37.26	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	7.24	-96.09	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

53654206

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)	1.80	5	-38.14	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	7.27	-95.98	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

53654745

Analogs

42466610
42466612

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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)	2.31	5.69	-38.19	2	3	1	29	255.426	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	7.99	-97.81	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase

53654749

Analogs

42466610
42466612

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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)	2.31	5.75	-39.03	2	3	1	29	255.426	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	8.02	-97.78	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase

53655627

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)	2.45	5.46	-36.04	2	3	1	29	255.426	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	7.75	-95.53	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

53655632

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)	2.45	5.52	-36.86	2	3	1	29	255.426	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	7.79	-95.57	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

53657308

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)	2.97	5.88	-34.56	2	3	1	29	269.453	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.97	8.18	-94.92	3	3	2	30	270.461	5	↓ MOL2 SDF SMILES Flexibase

53657314

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)	2.97	5.92	-35.43	2	3	1	29	269.453	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.97	8.2	-94.82	3	3	2	30	270.461	5	↓ MOL2 SDF SMILES Flexibase

53657933

Analogs

42466610
42466612

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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)	2.55	6.37	-38.17	2	3	1	29	269.453	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	8.68	-98.82	3	3	2	30	270.461	6	↓ MOL2 SDF SMILES Flexibase

53657935

Analogs

42466610
42466612

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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)	2.55	6.45	-39.02	2	3	1	29	269.453	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	8.71	-98.76	3	3	2	30	270.461	6	↓ MOL2 SDF SMILES Flexibase

53658559

Analogs

42466610
42466612

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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	6.37	-96.71	3	4	2	40	272.433	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	4.06	-37.34	2	4	1	38	271.425	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	5.02	-32.44	2	4	1	35	271.425	7	↓ MOL2 SDF SMILES Flexibase

53658564

Analogs

42466610
42466612

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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	6.4	-96.45	3	4	2	40	272.433	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	4.14	-38.39	2	4	1	38	271.425	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	5.18	-32.12	2	4	1	35	271.425	7	↓ MOL2 SDF SMILES Flexibase

53659067

Analogs

42466606
42466608
44518003
44518004
44518437

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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)	1.80	7.29	-93.41	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	5.03	-38.05	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase

53659071

Analogs

42466606
42466608
44518003
44518004
44518437

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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)	1.80	7.29	-93.31	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	5.01	-37.82	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase

53659444

Analogs

42466606
42466608
44518003
44518004
44518437

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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)	2.31	8.04	-95.18	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	5.78	-39.02	2	3	1	29	255.426	6	↓ MOL2 SDF SMILES Flexibase

53659446

Analogs

42466606
42466608
44518003
44518004
44518437

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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)	2.31	8.05	-95.11	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	5.76	-38.77	2	3	1	29	255.426	6	↓ MOL2 SDF SMILES Flexibase

53659798

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)	2.45	7.81	-93.03	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.45	5.55	-36.8	2	3	1	29	255.426	5	↓ MOL2 SDF SMILES Flexibase

53659801

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)	2.45	7.82	-92.98	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.45	5.53	-36.55	2	3	1	29	255.426	5	↓ MOL2 SDF SMILES Flexibase

36754778

Analogs

42463988
42463990
42821735
42821739
42825542

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.49	1.45	-42.02	3	3	1	40	199.318	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	3.77	-102.78	4	3	2	41	200.326	2	↓ MOL2 SDF SMILES Flexibase

36754780

Analogs

42463988
42463990
42821735
42821739
42825542

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.49	1.53	-41.91	3	3	1	40	199.318	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	3.8	-102.48	4	3	2	41	200.326	2	↓ MOL2 SDF SMILES Flexibase

57921451

Analogs

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Popular Name: tert-butyl tert-butyl

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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)	1.92	5.24	-39.78	3	7	1	81	370.514	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	2.94	-10.54	2	7	0	80	369.506	8	↓ MOL2 SDF SMILES Flexibase

57921458

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Popular Name: tert-butyl tert-butyl

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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)	1.92	5.26	-39.67	3	7	1	81	370.514	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	2.99	-10.23	2	7	0	80	369.506	8	↓ MOL2 SDF SMILES Flexibase

69052132

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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)	2.49	7.67	-92.55	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	5.4	-36.12	2	3	1	29	255.426	5	↓ MOL2 SDF SMILES Flexibase

69052134

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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)	2.49	7.64	-92.76	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	5.31	-35.85	2	3	1	29	255.426	5	↓ MOL2 SDF SMILES Flexibase

69052136

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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)	2.49	7.56	-92.54	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	5.29	-36.54	2	3	1	29	255.426	5	↓ MOL2 SDF SMILES Flexibase

69052137

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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)	2.49	7.66	-92.52	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	5.39	-36.07	2	3	1	29	255.426	5	↓ MOL2 SDF SMILES Flexibase

69052252

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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)	0.11	7.12	-62.94	1	5	0	63	257.33	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.11	4.81	-47.89	0	5	-1	62	256.322	5	↓ MOL2 SDF SMILES Flexibase

69052254

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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)	0.11	7.15	-62.83	1	5	0	63	257.33	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.11	4.89	-47.92	0	5	-1	62	256.322	5	↓ MOL2 SDF SMILES Flexibase

62846312

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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)	1.82	7.86	-56.14	1	4	0	54	255.358	4	↓ MOL2 SDF SMILES Flexibase

62846313

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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)	1.82	7.85	-36.78	1	4	0	54	255.358	4	↓ MOL2 SDF SMILES Flexibase

62875764

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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)	1.49	7.57	-48.23	1	4	0	54	241.331	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	5.67	-47.89	0	4	-1	53	240.323	3	↓ MOL2 SDF SMILES Flexibase

62875765

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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)	1.49	7.49	-46.47	1	4	0	54	241.331	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	5.56	-47.55	0	4	-1	53	240.323	3	↓ MOL2 SDF SMILES Flexibase

69722797

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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	4.93	-114.06	4	3	2	41	228.38	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	2.7	-1.43	2	3	0	38	226.364	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	5.51	-25.48	3	3	1	40	227.372	3	↓ MOL2 SDF SMILES Flexibase

69722799

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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	4.9	-109.82	4	3	2	41	228.38	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	2.31	-2.04	2	3	0	38	226.364	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	4.53	-26.71	3	3	1	40	227.372	3	↓ MOL2 SDF SMILES Flexibase

69722801

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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	5.23	-117.89	4	3	2	41	228.38	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	2.99	-1.74	2	3	0	38	226.364	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	4.77	-24.63	3	3	1	40	227.372	3	↓ MOL2 SDF SMILES Flexibase

69722804

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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	4.88	-105.17	4	3	2	41	228.38	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	3.69	-0.57	2	3	0	38	226.364	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	4.82	-24.83	3	3	1	40	227.372	3	↓ MOL2 SDF SMILES Flexibase

69726996

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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)	1.16	3.35	-45.98	3	3	1	40	227.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.16	4.82	-28.34	3	3	1	40	227.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.16	5.14	-113.13	4	3	2	41	228.38	3	↓ MOL2 SDF SMILES Flexibase

69727000

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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)	1.16	3.66	-43.47	3	3	1	40	227.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.16	5.01	-25.75	3	3	1	40	227.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.16	5.46	-118.62	4	3	2	41	228.38	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 105309
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 = 105309 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=105309&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": "105309"        

    });
</script>

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