ZINC 12

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.06	4.53	-24.03	4	5	1	71	274.344	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	4.53	-25.57	4	5	1	74	274.344	1	↓ MOL2 SDF SMILES Flexibase

51169265

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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)	1.91	3.45	-25.55	4	5	1	71	246.29	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.09	3.45	-26.53	4	5	1	74	246.29	1	↓ MOL2 SDF SMILES Flexibase

51169266

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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	3.93	-24.93	4	5	1	71	260.317	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	4.12	-26.08	4	5	1	74	260.317	1	↓ MOL2 SDF SMILES Flexibase

51169268

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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)	2.42	4.22	-25.84	4	5	1	71	260.317	3	↓ MOL2 SDF SMILES Flexibase

51169271

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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)	1.72	3.28	-26.27	4	5	1	71	246.29	1	↓ MOL2 SDF SMILES Flexibase

51169275

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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)	1.34	2.71	-26.41	4	5	1	71	232.263	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	2.74	-26.83	4	5	1	74	232.263	0	↓ MOL2 SDF SMILES Flexibase

51169276

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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)	2.25	2.83	-9.61	3	5	0	69	285.225	2	↓ MOL2 SDF SMILES Flexibase

51169278

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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	4.01	-26.08	4	5	1	71	260.317	2	↓ MOL2 SDF SMILES Flexibase

36102738

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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)	4.61	10.56	-9.41	0	5	0	52	388.467	3	↓ MOL2 SDF SMILES Flexibase

36102764

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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)	3.53	8.27	-17.92	2	7	0	95	445.519	4	↓ MOL2 SDF SMILES Flexibase

36102766

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Popular Name: ethyl ethyl

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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)	5.03	13.21	-11.99	0	7	0	78	474.557	6	↓ MOL2 SDF SMILES Flexibase

36102775

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36370369

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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)	4.51	11.43	-9.55	0	5	0	52	388.467	4	↓ MOL2 SDF SMILES Flexibase

11985110

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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)	2.95	-0.84	-8.85	0	3	0	31	270.115	1	↓ MOL2 SDF SMILES Flexibase

11985202

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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)	2.13	0.46	-8.74	0	4	0	55	246.653	0	↓ MOL2 SDF SMILES Flexibase

11985304

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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)	2.34	0.66	-14.5	0	4	0	55	260.68	1	↓ MOL2 SDF SMILES Flexibase

11985404

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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)	2.26	0.81	-12.86	0	4	0	55	274.707	2	↓ MOL2 SDF SMILES Flexibase

11985493

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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	-0.97	-50.68	0	5	-1	71	290.682	2	↓ MOL2 SDF SMILES Flexibase

11985585

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.32	-0.95	-49.58	0	5	-1	71	292.698	3	↓ MOL2 SDF SMILES Flexibase

11985653

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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	-0.7	-8.49	0	3	0	31	284.142	2	↓ MOL2 SDF SMILES Flexibase

11985735

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39868100
39868101

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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)	1.95	-1.29	-47.64	0	5	-1	71	264.644	1	↓ MOL2 SDF SMILES Flexibase

11985830

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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)	2.83	-0.72	-8.58	0	4	0	48	284.098	1	↓ MOL2 SDF SMILES Flexibase

11986161

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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)	1.30	-3.87	-88.99	4	5	2	63	289.379	4	↓ MOL2 SDF SMILES Flexibase

11986921

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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)	1.37	-0.66	-40.14	1	6	0	76	274.276	2	↓ MOL2 SDF SMILES Flexibase

62571867

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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)	1.29	3.73	-16.31	0	4	0	48	215.208	1	↓ MOL2 SDF SMILES Flexibase

14246086

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24926952

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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)	3.18	6.47	-52.76	0	6	-1	81	336.323	3	↓ MOL2 SDF SMILES Flexibase

4170914

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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)	4.57	-0.35	-9.82	0	4	0	48	385.872	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.57	-0.21	-35.77	1	4	1	49	386.88	4	↓ MOL2 SDF SMILES Flexibase

4170916

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4849572

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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)	1.47	-3.62	-12.08	2	5	0	74	290.344	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.47	-3.48	-34.38	3	5	1	75	291.352	3	↓ MOL2 SDF SMILES Flexibase

4170918

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4092544

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Popular Name: isopropyl isopropyl

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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)	3.34	8.24	-9.81	0	5	0	58	333.409	5	↓ MOL2 SDF SMILES Flexibase

4170920

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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	-0.48	-7.92	0	3	0	31	247.319	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	-0.37	-25.69	1	3	1	33	248.327	1	↓ MOL2 SDF SMILES Flexibase

4170921

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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)	3.25	-2.49	-11.43	1	5	0	60	380.469	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	-2.35	-33.56	2	5	1	61	381.477	5	↓ MOL2 SDF SMILES Flexibase

4170925

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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)	3.95	-0.17	-11.61	0	5	0	57	381.453	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.95	-0.03	-36.35	1	5	1	58	382.461	5	↓ MOL2 SDF SMILES Flexibase

4170926

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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)	2.55	6.8	-19.51	1	7	0	86	402.501	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.74	5.61	-54.59	0	7	-1	93	401.493	5	↓ MOL2 SDF SMILES Flexibase

4170928

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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)	2.50	-1.98	-12.21	1	6	0	73	370.43	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.50	-1.83	-34.41	2	6	1	74	371.438	5	↓ MOL2 SDF SMILES Flexibase

4170933

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4170954
928314
928315

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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	-0.91	-10.39	0	5	0	51	386.517	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.66	-0.76	-32.67	1	5	1	52	387.525	3	↓ MOL2 SDF SMILES Flexibase

4170934

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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)	4.05	0.53	-10.19	0	4	0	48	369.417	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.05	0.67	-36.42	1	4	1	49	370.425	4	↓ MOL2 SDF SMILES Flexibase

4170940

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4849572

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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)	1.85	-2.73	-12.15	1	5	0	60	304.371	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.85	-2.59	-34.29	2	5	1	61	305.379	3	↓ MOL2 SDF SMILES Flexibase

4170941

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4849572
4849578

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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)	2.85	-0.27	-11.55	0	5	0	51	346.452	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.85	-0.12	-33.45	1	5	1	52	347.46	5	↓ MOL2 SDF SMILES Flexibase

4170942

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4849572
4849578

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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)	3.65	-2.35	-12.99	1	5	0	60	394.496	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.65	-2.21	-36.47	2	5	1	61	395.504	6	↓ MOL2 SDF SMILES Flexibase

4170948

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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)	3.48	-1.3	-11.92	0	5	0	51	406.507	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.48	-1.15	-36.47	1	5	1	52	407.515	3	↓ MOL2 SDF SMILES Flexibase

4170951

Analogs

4849572
928277

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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)	0.97	-4.66	-14.33	2	7	0	89	347.396	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.97	-4.51	-36.78	3	7	1	90	348.404	4	↓ MOL2 SDF SMILES Flexibase

4170953

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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)	2.05	-4.2	-13.35	2	7	0	89	375.45	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.05	-4.06	-36.09	3	7	1	90	376.458	5	↓ MOL2 SDF SMILES Flexibase

4170954

Analogs

928314
928315

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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)	3.87	-1.22	-10.51	0	5	0	51	386.517	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.87	-1.07	-33.02	1	5	1	52	387.525	4	↓ MOL2 SDF SMILES Flexibase

4170955

Analogs

928284
1355051

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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)	2.38	-0.66	-12.49	1	7	0	86	371.418	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	-0.52	-36.92	2	7	1	87	372.426	4	↓ MOL2 SDF SMILES Flexibase

4170957

Analogs

4849578

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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	-1.77	-10.96	1	5	0	60	346.452	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.03	-1.63	-32.74	2	5	1	61	347.46	4	↓ MOL2 SDF SMILES Flexibase

4170960

Analogs

928308

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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)	3.51	-0.98	-11.32	0	5	0	51	372.49	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.51	-0.84	-33.84	1	5	1	52	373.498	3	↓ MOL2 SDF SMILES Flexibase

4170967

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)	3.40	-1.05	-13.48	0	6	0	66	409.463	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.40	-0.91	-38.84	1	6	1	68	410.471	4	↓ MOL2 SDF SMILES Flexibase

4170971

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)	3.30	-2.47	-12.71	1	6	0	69	410.495	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.30	-2.33	-35.34	2	6	1	70	411.503	6	↓ MOL2 SDF SMILES Flexibase

4170976

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)	3.17	7.77	-11.44	0	4	0	44	324.405	3	↓ MOL2 SDF SMILES Flexibase

4170978

Analogs

4849579
4849595
6195088
13503633
13503656

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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)	3.65	-1.83	-13.53	1	6	0	63	409.511	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1931
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 = 1931 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1931&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": "1931"        

    });
</script>

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