ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

5561768

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)	4.23	14.55	-15	2	6	0	72	395.894	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.41	14.85	-15.72	2	6	0	75	395.894	4	↓ MOL2 SDF SMILES Flexibase

5561771

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)	4.23	13.21	-17.08	2	6	0	72	395.894	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.41	13.81	-14.56	2	6	0	75	395.894	4	↓ MOL2 SDF SMILES Flexibase

5561773

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)	4.23	13.18	-17.02	2	6	0	72	395.894	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.41	13.7	-16.73	2	6	0	75	395.894	4	↓ MOL2 SDF SMILES Flexibase

5561777

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)	4.23	14.55	-14.96	2	6	0	72	395.894	4	↓ MOL2 SDF SMILES Flexibase

5561865

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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	13.66	-15.02	2	7	0	85	385.427	4	↓ MOL2 SDF SMILES Flexibase

5561869

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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	12.3	-17.15	2	7	0	85	385.427	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	12.93	-14.79	2	7	0	88	385.427	4	↓ MOL2 SDF SMILES Flexibase

5561871

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	12.32	-17.14	2	7	0	85	385.427	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	12.86	-16.84	2	7	0	88	385.427	4	↓ MOL2 SDF SMILES Flexibase

5561874

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	13.66	-14.98	2	7	0	85	385.427	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	13.97	-15.7	2	7	0	88	385.427	4	↓ MOL2 SDF SMILES Flexibase

5562076

Analogs

2405843
2405844
2405845
2405846
2407031

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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)	3.98	12.72	-18.02	2	8	0	90	421.501	7	↓ MOL2 SDF SMILES Flexibase

5562079

Analogs

2405843
2405844
2405845
2405846
2411294

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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)	3.98	11.37	-20.11	2	8	0	90	421.501	7	↓ MOL2 SDF SMILES Flexibase

5562082

Analogs

2405843
2405844
2405845
2405846
2411294

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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)	3.98	11.35	-20.11	2	8	0	90	421.501	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.16	11.86	-19.78	2	8	0	93	421.501	7	↓ MOL2 SDF SMILES Flexibase

5562085

Analogs

2405843
2405844
2405845
2405846
2411294

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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)	3.98	12.71	-18.01	2	8	0	90	421.501	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.16	13.01	-18.94	2	8	0	93	421.501	7	↓ MOL2 SDF SMILES Flexibase

5562584

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)	3.10	13.2	-18.26	2	7	0	81	397.866	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.27	13.5	-19.01	2	7	0	84	397.866	5	↓ MOL2 SDF SMILES Flexibase

5562588

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)	3.10	11.86	-20.18	2	7	0	81	397.866	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.27	12.46	-17.78	2	7	0	84	397.866	5	↓ MOL2 SDF SMILES Flexibase

5562591

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)	3.10	11.83	-20.17	2	7	0	81	397.866	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.27	12.35	-19.95	2	7	0	84	397.866	5	↓ MOL2 SDF SMILES Flexibase

5562594

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)	3.10	13.2	-18.27	2	7	0	81	397.866	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.27	13.5	-19.02	2	7	0	84	397.866	5	↓ MOL2 SDF SMILES Flexibase

13127421

Analogs

5307450
5307452
5307455
5307458
13127405

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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)	2.53	9.93	-23.03	2	9	0	100	423.473	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	9.89	-21.86	2	9	0	106	423.473	6	↓ MOL2 SDF SMILES Flexibase

13127422

Analogs

5307450
5307452
5307455
5307458
13127405

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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)	2.53	11.28	-21.05	2	9	0	100	423.473	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	10.86	-25.3	2	9	0	106	423.473	6	↓ MOL2 SDF SMILES Flexibase

13127442

Analogs

13127443
13127444
13127445
13131885
13131886

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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)	3.26	10.53	-11.95	1	4	0	43	312.323	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.26	11.05	-40.17	2	4	1	44	313.331	2	↓ MOL2 SDF SMILES Flexibase

13127443

Analogs

13127444
13127445
13131885
13131886
13131888

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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)	3.26	11.89	-10.04	1	4	0	43	312.323	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.26	12.41	-40.42	2	4	1	44	313.331	2	↓ MOL2 SDF SMILES Flexibase

13127444

Analogs

13127445
13131885
13131886
13131888
13131890

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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)	3.26	11.89	-10.06	1	4	0	43	312.323	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	12.88	-126.35	3	4	2	49	314.339	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	11.96	-47.89	2	4	1	47	313.331	2	↓ MOL2 SDF SMILES Flexibase

13127445

Analogs

13131885
13131886
13131888
13131890
13124778

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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)	3.26	10.53	-11.97	1	4	0	43	312.323	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	11.9	-125.5	3	4	2	49	314.339	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	10.99	-49	2	4	1	47	313.331	2	↓ MOL2 SDF SMILES Flexibase

13127449

Analogs

13127451
13127452
13127453
13131377
13131379

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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)	3.06	11.48	-11	3	5	0	69	327.338	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	11.99	-37.93	4	5	1	70	328.346	2	↓ MOL2 SDF SMILES Flexibase

13127451

Analogs

13127452
13127453
13131377
13131379
13131381

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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)	3.06	10.13	-13.1	3	5	0	69	327.338	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	10.6	-41.91	4	5	1	70	328.346	2	↓ MOL2 SDF SMILES Flexibase

13127452

Analogs

13127453
13131377
13131379
13131381
13131382

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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)	3.06	10.13	-13.11	3	5	0	69	327.338	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	10.64	-37.8	4	5	1	70	328.346	2	↓ MOL2 SDF SMILES Flexibase

13127453

Analogs

13131377
13131379
13131381
13131382
5149682

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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)	3.06	11.48	-11.01	3	5	0	69	327.338	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	11.9	-40.99	4	5	1	70	328.346	2	↓ MOL2 SDF SMILES Flexibase

13127459

Analogs

13127461
13127463
13127465
13127495
13127497

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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)	3.39	10.47	-11.74	1	5	0	52	320.396	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	11.77	-111.37	3	5	2	58	322.412	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.57	11.24	-42.65	2	5	1	56	321.404	3	↓ MOL2 SDF SMILES Flexibase

13127461

Analogs

13127463
13127465
13127495
527743
527746

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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)	3.39	11.81	-8.78	1	5	0	52	320.396	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	12.84	-111.57	3	5	2	58	322.412	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.57	11.92	-42.59	2	5	1	56	321.404	3	↓ MOL2 SDF SMILES Flexibase

13127463

Analogs

13127465
13127495
527743
527746
527749

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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)	3.39	11.82	-8.76	1	5	0	52	320.396	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	12.83	-111.91	3	5	2	58	322.412	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.57	11.91	-42.94	2	5	1	56	321.404	3	↓ MOL2 SDF SMILES Flexibase

13127465

Analogs

13127495
527743
527746
527749

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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)	3.39	10.46	-11.83	1	5	0	52	320.396	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	11.98	-110.92	3	5	2	58	322.412	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.57	11.06	-42.36	2	5	1	56	321.404	3	↓ MOL2 SDF SMILES Flexibase

13127473

Analogs

13127475
13127477
13127478
12469452

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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	9.71	-11.44	3	6	0	78	355.829	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.40	10.14	-36.92	4	6	1	79	356.837	3	↓ MOL2 SDF SMILES Flexibase

13127475

Analogs

13127477
13127478
12469452

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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	11.06	-9.56	3	6	0	78	355.829	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.40	11.56	-31.01	4	6	1	79	356.837	3	↓ MOL2 SDF SMILES Flexibase

13127477

Analogs

13127478
12469452

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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	11.05	-9.54	3	6	0	78	355.829	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.40	11.51	-35.09	4	6	1	79	356.837	3	↓ MOL2 SDF SMILES Flexibase

13127478

Analogs

12469452

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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	9.69	-11.43	3	6	0	78	355.829	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.40	10.2	-32.37	4	6	1	79	356.837	3	↓ MOL2 SDF SMILES Flexibase

13127483

Analogs

13127485
13127486
13127488

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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)	3.60	9.93	-13.03	3	6	0	78	400.28	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	10.4	-40.39	4	6	1	79	401.288	3	↓ MOL2 SDF SMILES Flexibase

13127485

Analogs

13127486
13127488
13127483

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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)	3.60	11.28	-11.13	3	6	0	78	400.28	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	11.71	-39.07	4	6	1	79	401.288	3	↓ MOL2 SDF SMILES Flexibase

13127486

Analogs

13127488
13127483

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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)	3.60	11.29	-11.15	3	6	0	78	400.28	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	11.79	-35.68	4	6	1	79	401.288	3	↓ MOL2 SDF SMILES Flexibase

13127488

Analogs

13127483

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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)	3.60	9.94	-13.03	3	6	0	78	400.28	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	10.45	-35.62	4	6	1	79	401.288	3	↓ MOL2 SDF SMILES Flexibase

13127495

Analogs

13127497
13127498
13127499
527743
527746

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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)	2.94	9.79	-11.75	1	5	0	52	306.369	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.94	10.31	-33.09	2	5	1	53	307.377	3	↓ MOL2 SDF SMILES Flexibase

13127497

Analogs

13127498
13127499
13127495

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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)	2.94	11.15	-8.86	1	5	0	52	306.369	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.12	11.66	-28.31	2	5	1	57	307.377	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.94	11.66	-31.56	2	5	1	53	307.377	3	↓ MOL2 SDF SMILES Flexibase

13127498

Analogs

13127499
13127495

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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)	2.94	11.15	-8.85	1	5	0	52	306.369	3	↓ MOL2 SDF SMILES Flexibase

13127499

Analogs

13127495

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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)	2.94	9.81	-11.68	1	5	0	52	306.369	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.12	10.58	-28.82	2	5	1	57	307.377	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.94	10.32	-33.15	2	5	1	53	307.377	3	↓ MOL2 SDF SMILES Flexibase

13127503

Analogs

13127505
13127506
13127508
13132148
13132150

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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)	2.79	9.3	-12.32	3	6	0	78	321.384	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.79	9.81	-32.25	4	6	1	79	322.392	3	↓ MOL2 SDF SMILES Flexibase

13127505

Analogs

13127506
13127508
13132148
13132150
13132152

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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)	2.79	10.66	-10.41	3	6	0	78	321.384	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	11.1	-35.35	4	6	1	79	322.392	3	↓ MOL2 SDF SMILES Flexibase

13127506

Analogs

13127508
13132148
13132150
13132152
13132154

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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)	2.79	10.66	-10.43	3	6	0	78	321.384	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	11.11	-35.43	4	6	1	79	322.392	3	↓ MOL2 SDF SMILES Flexibase

13127508

Analogs

13132148
13132150
13132152
13132154
531662

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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)	2.79	9.32	-12.29	3	6	0	78	321.384	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.79	9.83	-32.24	4	6	1	79	322.392	3	↓ MOL2 SDF SMILES Flexibase

13127516

Analogs

13127518
13127520
13127522

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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)	3.44	11.16	-10.22	3	5	0	69	376.283	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.45	11.67	-33.55	4	5	1	70	377.291	2	↓ MOL2 SDF SMILES Flexibase

13127518

Analogs

13127520
13127522
13127516

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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)	3.44	9.8	-12.28	3	5	0	69	376.283	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.45	10.21	-38	4	5	1	70	377.291	2	↓ MOL2 SDF SMILES Flexibase

13127520

Analogs

13127522
13127516

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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)	3.44	9.82	-12.29	3	5	0	69	376.283	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.45	10.33	-33.64	4	5	1	70	377.291	2	↓ MOL2 SDF SMILES Flexibase

13127522

Analogs

13127516

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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)	3.44	11.16	-10.24	3	5	0	69	376.283	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.45	11.58	-36.97	4	5	1	70	377.291	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1550
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 = 1550 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1550&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": "1550"        

    });
</script>

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