ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

30831788

Analogs

15826426
15826428

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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)	1.86	8.15	-44.39	0	8	-1	105	314.325	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	7.89	-21.09	1	8	0	107	315.333	5	↓ MOL2 SDF SMILES Flexibase

30831790

Analogs

15826426
15826428

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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)	1.86	8.15	-44.23	0	8	-1	105	314.325	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	7.89	-21.12	1	8	0	107	315.333	5	↓ MOL2 SDF SMILES Flexibase

30831791

Analogs

15826426
15826428

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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)	1.86	8.15	-44.26	0	8	-1	105	314.325	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	7.89	-21.17	1	8	0	107	315.333	5	↓ MOL2 SDF SMILES Flexibase

30831793

Analogs

15826426
15826428

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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)	1.86	8.15	-44.35	0	8	-1	105	314.325	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	7.89	-21.09	1	8	0	107	315.333	5	↓ MOL2 SDF SMILES Flexibase

19441177

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)	1.43	6.78	-45.32	0	7	-1	96	270.272	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.43	7.23	-22.52	1	7	0	98	271.28	2	↓ MOL2 SDF SMILES Flexibase

19441179

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)	1.43	6.85	-45.66	0	7	-1	96	270.272	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.43	7.31	-22.84	1	7	0	98	271.28	2	↓ MOL2 SDF SMILES Flexibase

13127578

Analogs

13127579

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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)	3.03	7.87	-18.58	0	8	0	84	365.393	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	7.67	-36.01	1	8	1	85	366.401	5	↓ MOL2 SDF SMILES Flexibase

13127579

Analogs

13127578

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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)	3.03	8.3	-18.37	0	8	0	84	365.393	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	8.51	-28.59	2	8	1	88	366.401	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	8.17	-37.35	1	8	1	85	366.401	5	↓ MOL2 SDF SMILES Flexibase

13127581

Analogs

13127582

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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	9.19	-18.5	0	7	0	68	348.41	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.09	10.05	-35.81	2	7	1	73	349.418	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.09	10.79	-50.67	3	7	0	74	350.426	4	↓ MOL2 SDF SMILES Flexibase

13127582

Analogs

13127581

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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	9.62	-17.71	0	7	0	68	348.41	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.09	10.79	-50.7	3	7	0	74	350.426	4	↓ MOL2 SDF SMILES Flexibase

13127590

Analogs

13127591
5059508
5178604

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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)	3.46	9.45	-15.27	0	6	0	65	319.368	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	9.78	-39.43	1	6	1	67	320.376	3	↓ MOL2 SDF SMILES Flexibase

13127591

Analogs

5059508
5178604

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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)	3.46	9.88	-14.62	0	6	0	65	319.368	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	10.44	-30.82	2	6	1	70	320.376	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	10.21	-40.5	1	6	1	67	320.376	3	↓ MOL2 SDF SMILES Flexibase

13127601

Analogs

13127602
13131117
13131119

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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)	3.41	9.5	-14.1	0	6	0	65	319.368	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	10.63	-25.63	2	6	1	70	320.376	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.41	9.84	-35.84	1	6	1	67	320.376	3	↓ MOL2 SDF SMILES Flexibase

13127602

Analogs

13131117
13131119
13127601

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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)	3.41	9.95	-14	0	6	0	65	319.368	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.41	10.28	-36.09	1	6	1	67	320.376	3	↓ MOL2 SDF SMILES Flexibase

13127612

Analogs

13127614
5156497
5156499

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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)	2.64	7.74	-21.2	0	9	0	93	395.419	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	8.38	-34.51	2	9	1	97	396.427	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	7.56	-40.35	1	9	1	95	396.427	6	↓ MOL2 SDF SMILES Flexibase

13127614

Analogs

5156497
5156499
13127612

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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)	2.64	8.21	-20.94	0	9	0	93	395.419	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	8.38	-33.34	2	9	1	97	396.427	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	8.06	-42.3	1	9	1	95	396.427	6	↓ MOL2 SDF SMILES Flexibase

53943866

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)	0.09	0.41	-30.05	3	8	0	119	272.268	2	↓ MOL2 SDF SMILES Flexibase

53943868

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)	0.09	0.2	-22.65	3	8	0	119	272.268	2	↓ MOL2 SDF SMILES Flexibase

57526333

Analogs

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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)	4.62	13.06	-16.31	0	8	0	95	466.526	5	↓ MOL2 SDF SMILES Flexibase

57526337

Analogs

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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)	4.62	13.07	-23.17	0	8	0	95	466.526	5	↓ MOL2 SDF SMILES Flexibase

57526519

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)	3.43	9.27	-21.74	0	7	0	74	369.86	3	↓ MOL2 SDF SMILES Flexibase

57526524

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)	3.43	9.9	-17.72	0	7	0	74	369.86	3	↓ MOL2 SDF SMILES Flexibase

57526669

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)	3.54	11.36	-24.42	0	7	0	74	401.449	4	↓ MOL2 SDF SMILES Flexibase

57526674

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)	3.54	12.86	-16.33	0	7	0	74	401.449	4	↓ MOL2 SDF SMILES Flexibase

541342

Analogs

541343
545317
545318
34342
34343

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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)	3.36	10.83	-19.65	0	8	0	102	334.339	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	11.81	-41.79	2	8	1	106	335.347	3	↓ MOL2 SDF SMILES Flexibase

541343

Analogs

545317
545318
34342
34343

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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)	3.36	11.29	-18.91	0	8	0	102	334.339	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	11.82	-41.78	2	8	1	106	335.347	3	↓ MOL2 SDF SMILES Flexibase

542455

Analogs

542456
1305484
1305485

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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)	3.50	9.52	-17.55	0	6	0	69	334.166	2	↓ MOL2 SDF SMILES Flexibase

542456

Analogs

1305484
1305485
542455

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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)	3.50	9.53	-18.26	0	6	0	69	334.166	2	↓ MOL2 SDF SMILES Flexibase

542767

Analogs

542768
2400960
2400961

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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)	4.22	10.31	-12.63	0	5	0	56	344.205	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	11.45	-28.43	2	5	1	60	345.213	2	↓ MOL2 SDF SMILES Flexibase

542768

Analogs

2400960
2400961
542767

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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)	4.22	10.77	-13.39	0	5	0	56	344.205	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	11.46	-28.39	2	5	1	60	345.213	2	↓ MOL2 SDF SMILES Flexibase

542859

Analogs

542860

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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)	3.08	10.68	-20.36	0	8	0	102	338.302	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.08	11.25	-46.49	2	8	1	106	339.31	3	↓ MOL2 SDF SMILES Flexibase

542860

Analogs

542859

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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)	3.08	10.25	-20.96	0	8	0	102	338.302	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.08	11.25	-46.52	2	8	1	106	339.31	3	↓ MOL2 SDF SMILES Flexibase

1783618

Analogs

13127586
13127588
13127607
13127727
13127729

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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)	3.07	8.5	-16.37	0	7	0	74	335.367	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.07	8.85	-9.11	1	7	0	77	335.367	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	9.07	-33.59	2	7	1	79	336.375	4	↓ MOL2 SDF SMILES Flexibase

1783620

Analogs

13127586
13127588
13127607
13127727
13127729

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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)	3.07	8.07	-17.26	0	7	0	74	335.367	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.07	8.84	-9.12	1	7	0	77	335.367	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	9.06	-33.58	2	7	1	79	336.375	4	↓ MOL2 SDF SMILES Flexibase

1789462

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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)	1.15	3.01	-24.29	2	9	0	118	395.217	4	↓ MOL2 SDF SMILES Flexibase

1789469

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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)	1.53	3.94	-22.43	2	9	0	118	409.244	5	↓ MOL2 SDF SMILES Flexibase

1789472

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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)	1.53	3.61	-19.99	2	9	0	118	409.244	5	↓ MOL2 SDF SMILES Flexibase

1789479

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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)	3.09	7.27	-23.83	2	9	0	118	461.309	6	↓ MOL2 SDF SMILES Flexibase

1789485

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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)	2.82	7.68	-24.11	2	9	0	118	440.891	7	↓ MOL2 SDF SMILES Flexibase

1789488

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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)	2.82	7.66	-24.3	2	9	0	118	440.891	7	↓ MOL2 SDF SMILES Flexibase

1789497

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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)	2.16	5.53	-23.94	2	9	0	118	372.429	8	↓ MOL2 SDF SMILES Flexibase

1789504

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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)	0.95	3.79	-24.49	2	9	0	118	344.375	5	↓ MOL2 SDF SMILES Flexibase

1789538

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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)	1.46	4.21	-23.31	2	8	0	108	314.349	5	↓ MOL2 SDF SMILES Flexibase

1789566

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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)	2.02	4.99	-23.27	2	8	0	108	328.376	6	↓ MOL2 SDF SMILES Flexibase

1789575

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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)	2.17	6.43	-25.15	2	8	0	108	362.393	5	↓ MOL2 SDF SMILES Flexibase

1789606

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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)	2.24	4.82	-22.3	2	8	0	108	393.245	5	↓ MOL2 SDF SMILES Flexibase

1789621

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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)	4.66	9.38	-24.1	2	8	0	108	497.397	6	↓ MOL2 SDF SMILES Flexibase

1789624

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.66	9.38	-24.08	2	8	0	108	497.397	6	↓ MOL2 SDF SMILES Flexibase

62779952

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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)	2.47	9.35	-11.61	0	8	0	99	361.361	5	↓ MOL2 SDF SMILES Flexibase

62779953

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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)	2.47	9.65	-17.11	0	8	0	99	361.361	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 11960
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 = 11960 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=11960&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": "11960"        

    });
</script>

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