ZINC 12

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ZINC Item

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62977235

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.93	13.34	-49.45	1	5	47	469.605	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.93	13.25	-9.79	0	5	46	468.597	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.93	16.23	-110.37	2	5	48	470.613	6	↓ MOL2 SDF SMILES Flexibase

62977237

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.11	13.23	-48.66	1	5	47	490.023	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.11	13.12	-10.81	0	5	46	489.015	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.11	16.07	-108.82	2	5	48	491.031	6	↓ MOL2 SDF SMILES Flexibase

62977239

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.64	12.73	-47.34	1	5	47	473.568	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.64	12.63	-11.28	0	5	46	472.56	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.64	15.62	-112.37	2	5	48	474.576	6	↓ MOL2 SDF SMILES Flexibase

62977240

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.16	13.18	-46.74	1	5	47	490.023	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.16	13.07	-10.58	0	5	46	489.015	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.16	16.07	-111.23	2	5	48	491.031	6	↓ MOL2 SDF SMILES Flexibase

62977241

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.12	11.86	-52.49	1	7	66	515.63	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.12	11.77	-13.95	0	7	64	514.622	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.12	14.76	-116.09	2	7	67	516.638	8	↓ MOL2 SDF SMILES Flexibase

62977245

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.76	13.74	-48.15	1	5	47	524.468	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.76	13.63	-11.29	0	5	46	523.46	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.76	16.57	-112.03	2	5	48	525.476	6	↓ MOL2 SDF SMILES Flexibase

62977246

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.76	13.64	-46.69	1	5	47	524.468	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.76	13.53	-11.22	0	5	46	523.46	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.76	16.52	-116.71	2	5	48	525.476	6	↓ MOL2 SDF SMILES Flexibase

62977248

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.04	13.73	-48.48	1	5	47	469.605	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.04	13.63	-8.88	0	5	46	468.597	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.04	16.2	-106.01	2	5	48	470.613	6	↓ MOL2 SDF SMILES Flexibase

62977249

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.04	13.65	-50.37	1	5	47	469.605	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.04	13.43	-9.34	0	5	46	468.597	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.04	16.21	-110.13	2	5	48	470.613	6	↓ MOL2 SDF SMILES Flexibase

62977259

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.48	12.67	-47.07	1	5	47	455.578	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.48	12.57	-9.82	0	5	46	454.57	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.48	15.55	-107.13	2	5	48	456.586	6	↓ MOL2 SDF SMILES Flexibase

62977269

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.53	11.95	-50.73	1	6	56	485.604	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.53	11.85	-11.63	0	6	55	484.596	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.53	14.85	-110.16	2	6	58	486.612	7	↓ MOL2 SDF SMILES Flexibase

62977271

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.49	12.07	-51.32	1	6	56	485.604	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.49	12.05	-11.17	0	6	55	484.596	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.49	15	-104.24	2	6	58	486.612	7	↓ MOL2 SDF SMILES Flexibase

41586714

Analogs

41586739
41586749
41587356
41587476
41587537

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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)	5.52	11.62	-9.01	0	4	0	43	411.501	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.52	14.5	-49.88	1	4	1	44	412.509	3	↓ MOL2 SDF SMILES Flexibase

41586716

Analogs

41587358
41587478
41587539
41588023

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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)	5.70	11.49	-9.84	0	4	0	43	431.919	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.70	14.33	-46.52	1	4	1	44	432.927	3	↓ MOL2 SDF SMILES Flexibase

41586718

Analogs

41586754
41586758
41586777
41586782
41587360

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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)	5.24	11	-10.45	0	4	0	43	415.464	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.24	13.88	-56.44	1	4	1	44	416.472	3	↓ MOL2 SDF SMILES Flexibase

41586719

Analogs

41586787
41586792
41586812
41586822
41587361

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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)	5.75	11.45	-9.7	0	4	0	43	431.919	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.75	14.34	-55.32	1	4	1	44	432.927	3	↓ MOL2 SDF SMILES Flexibase

41586720

Analogs

41587362
41587482
41587543
41588031

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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)	4.72	10.14	-13.15	0	6	0	61	457.526	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.72	13.02	-57.5	1	6	1	62	458.534	5	↓ MOL2 SDF SMILES Flexibase

41586724

Analogs

41586797
41587366
41587486
41587547
41588039

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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)	6.36	12	-10.4	0	4	0	43	466.364	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.36	14.84	-51.55	1	4	1	44	467.372	3	↓ MOL2 SDF SMILES Flexibase

41586725

Analogs

41586798
41587367
41587487
41587548

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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)	6.36	11.91	-10.44	0	4	0	43	466.364	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.36	14.8	-58.65	1	4	1	44	467.372	3	↓ MOL2 SDF SMILES Flexibase

41586728

Analogs

41586729
41587370
41587371
41587490
41587491

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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)	5.63	12.01	-8.01	0	4	0	43	411.501	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.63	14.47	-45.62	1	4	1	44	412.509	3	↓ MOL2 SDF SMILES Flexibase

41586729

Analogs

41587370
41587371
41587490
41587491
41587551

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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)	5.63	11.77	-8.35	0	4	0	43	411.501	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.63	14.48	-45.7	1	4	1	44	412.509	3	↓ MOL2 SDF SMILES Flexibase

41586739

Analogs

41586749
41587356
41587476
41587537
41588019

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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)	5.07	10.94	-8.98	0	4	0	43	397.474	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.07	13.82	-49.81	1	4	1	44	398.482	3	↓ MOL2 SDF SMILES Flexibase

41586749

Analogs

41587356
41587381
41587476
41587501
41587537

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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)	5.13	10.23	-10.85	0	5	0	52	427.5	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.13	13.12	-53.38	1	5	1	53	428.508	4	↓ MOL2 SDF SMILES Flexibase

41586751

Analogs

41587393
41587503
41587567

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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)	5.08	10.42	-10.17	0	5	0	52	427.5	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.08	13.26	-45.47	1	5	1	53	428.508	4	↓ MOL2 SDF SMILES Flexibase

41586754

Analogs

41586758
41586777
41586782
41586784
41587360

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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)	5.24	11.01	-8.96	0	4	0	43	415.464	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.24	13.89	-50.51	1	4	1	44	416.472	3	↓ MOL2 SDF SMILES Flexibase

41586756

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)	5.42	10.99	-9.78	0	4	0	43	435.882	3	↓ MOL2 SDF SMILES Flexibase

41586758

Analogs

41586777
41586782
41586784
41587360
41587480

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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)	4.95	10.41	-10.49	0	4	0	43	419.427	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.95	13.28	-57.1	1	4	1	44	420.435	3	↓ MOL2 SDF SMILES Flexibase

41586759

Analogs

41586791

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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)	5.46	10.86	-9.75	0	4	0	43	435.882	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.46	13.73	-56	1	4	1	44	436.89	3	↓ MOL2 SDF SMILES Flexibase

41586760

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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)	4.43	9.54	-13.27	0	6	0	61	461.489	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.43	12.42	-58.09	1	6	1	62	462.497	5	↓ MOL2 SDF SMILES Flexibase

41586764

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)	6.07	11.5	-10.3	0	4	0	43	470.327	3	↓ MOL2 SDF SMILES Flexibase

41586765

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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)	6.07	11.31	-10.55	0	4	0	43	470.327	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.07	14.19	-59.44	1	4	1	44	471.335	3	↓ MOL2 SDF SMILES Flexibase

41586768

Analogs

41586769

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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)	5.35	11.4	-8.03	0	4	0	43	415.464	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.35	13.87	-46.3	1	4	1	44	416.472	3	↓ MOL2 SDF SMILES Flexibase

41586769

Analogs

41586768

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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)	5.35	11.13	-8.28	0	4	0	43	415.464	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.35	13.85	-46.23	1	4	1	44	416.472	3	↓ MOL2 SDF SMILES Flexibase

41586777

Analogs

41586782
41586784
41587360
41587480
41587541

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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)	4.79	10.34	-8.98	0	4	0	43	401.437	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.79	13.21	-50.43	1	4	1	44	402.445	3	↓ MOL2 SDF SMILES Flexibase

41586782

Analogs

41586784
41587360
41587480
41587541
41588027

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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)	4.84	9.64	-10.85	0	5	0	52	431.463	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.84	12.51	-54.01	1	5	1	53	432.471	4	↓ MOL2 SDF SMILES Flexibase

41586784

Analogs

41587360
41652613
41652653
41652665
41586754

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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)	4.80	9.77	-10.1	0	5	0	52	431.463	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.80	12.65	-46.03	1	5	1	53	432.471	4	↓ MOL2 SDF SMILES Flexibase

41586787

Analogs

41586792
41586812
41586822
41586824
41587361

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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)	5.75	11.46	-8.47	0	4	0	43	431.919	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.75	14.35	-50.02	1	4	1	44	432.927	3	↓ MOL2 SDF SMILES Flexibase

41586789

Analogs

41586797
41587358
41587478
41587539

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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)	5.93	11.44	-9.29	0	4	0	43	452.337	3	↓ MOL2 SDF SMILES Flexibase

41586791

Analogs

41586759

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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)	5.46	10.86	-10.04	0	4	0	43	435.882	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.46	13.73	-56.68	1	4	1	44	436.89	3	↓ MOL2 SDF SMILES Flexibase

41586792

Analogs

41586812
41586822
41586824
41587361
41587481

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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)	5.98	11.31	-9.3	0	4	0	43	452.337	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.98	14.18	-55.57	1	4	1	44	453.345	3	↓ MOL2 SDF SMILES Flexibase

41586793

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)	4.95	9.98	-12.76	0	6	0	61	477.944	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.95	12.87	-57.64	1	6	1	62	478.952	5	↓ MOL2 SDF SMILES Flexibase

41586797

Analogs

41587366
41587486
41587547
41588039
41586724

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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)	6.58	11.96	-9.81	0	4	0	43	486.782	3	↓ MOL2 SDF SMILES Flexibase

41586798

Analogs

41587367
41587487
41587548
41588041
41586725

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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)	6.58	11.76	-10.01	0	4	0	43	486.782	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.58	14.64	-58.91	1	4	1	44	487.79	3	↓ MOL2 SDF SMILES Flexibase

41586801

Analogs

41586802

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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)	5.86	11.85	-7.52	0	4	0	43	431.919	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.86	14.32	-45.88	1	4	1	44	432.927	3	↓ MOL2 SDF SMILES Flexibase

41586802

Analogs

41586801

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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)	5.86	11.58	-7.84	0	4	0	43	431.919	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.86	14.3	-45.79	1	4	1	44	432.927	3	↓ MOL2 SDF SMILES Flexibase

41586812

Analogs

41586822
41586824
41587361
41587481
41587542

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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)	5.30	10.79	-8.41	0	4	0	43	417.892	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.30	13.66	-50	1	4	1	44	418.9	3	↓ MOL2 SDF SMILES Flexibase

41586822

Analogs

41586824
41587361
41587481
41587542
41588029

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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)	5.36	10.09	-10.34	0	5	0	52	447.918	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.36	12.96	-53.57	1	5	1	53	448.926	4	↓ MOL2 SDF SMILES Flexibase

41586824

Analogs

41652711
41652834
41652892
41652904
41586787

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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)	5.31	10.22	-9.57	0	5	0	52	447.918	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.31	13.11	-45.55	1	5	1	53	448.926	4	↓ MOL2 SDF SMILES Flexibase

41586827

Analogs

41586848
41586860
41587320
41587324

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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)	6.36	11.89	-7.1	0	4	0	43	466.364	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.36	14.78	-49.9	1	4	1	44	467.372	3	↓ MOL2 SDF SMILES Flexibase

41586828

Analogs

41586873
41587321

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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)	6.54	12.14	-7.98	0	4	0	43	486.782	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 325166
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 = 325166 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=325166&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": "325166"        

    });
</script>

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