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ZINC Item

Suppliers, Protomers, & Similar Substances

31716723

Analogs

53900

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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)	0.75	5.84	-59.96	1	4	-1	69	218.232	3	↓ MOL2 SDF SMILES Flexibase

31723529

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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)	1.68	7.36	-60.42	1	4	-1	69	246.286	5	↓ MOL2 SDF SMILES Flexibase

4701624

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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	-0.88	-54.86	2	7	-1	107	368.365	5	↓ MOL2 SDF SMILES Flexibase

4701623

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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	-0.89	-54.92	2	7	-1	107	368.365	5	↓ MOL2 SDF SMILES Flexibase

33286388

Analogs

37793766
37795798

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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)	1.21	6.63	-60.42	1	4	-1	69	232.259	4	↓ MOL2 SDF SMILES Flexibase

32016661

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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	6.92	-63.15	2	7	-1	108	368.365	5	↓ MOL2 SDF SMILES Flexibase

4701621

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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	-0.89	-57.56	2	7	-1	107	368.365	5	↓ MOL2 SDF SMILES Flexibase

4268258

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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)	0.28	1.59	-16.46	2	7	0	126	207.145	3	↓ MOL2 SDF SMILES Flexibase

2043254

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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)	0.71	3.83	-51.02	0	4	-1	77	162.124	2	↓ MOL2 SDF SMILES Flexibase

98250

Analogs

2378744
34590386
34590388

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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)	1.70	7.14	-45.83	0	3	-1	57	191.206	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.70	5.16	-7.53	1	3	0	54	192.214	4	↓ MOL2 SDF SMILES Flexibase

1612966

Analogs

39052114

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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)	0.34	4.99	-17.55	0	2	0	25	137.182	0	↓ MOL2 SDF SMILES Flexibase

1680682

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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)	-0.15	5.02	-12.41	0	5	0	71	168.152	1	↓ MOL2 SDF SMILES Flexibase

392938

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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)	-0.05	3.65	-15.85	0	3	0	35	153.181	1	↓ MOL2 SDF SMILES Flexibase

331919

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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)	0.57	4.83	-13.77	0	2	0	25	157.6	0	↓ MOL2 SDF SMILES Flexibase

3847029

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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)	0.84	0.54	-10.27	0	5	0	71	280.021	1	↓ MOL2 SDF SMILES Flexibase

3847028

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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)	0.99	0.6	-10.38	0	5	0	71	280.021	1	↓ MOL2 SDF SMILES Flexibase

3847027

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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)	0.99	0.65	-10.91	0	5	0	71	280.021	1	↓ MOL2 SDF SMILES Flexibase

3847026

Analogs

39644682

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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)	0.57	4.93	-11.26	0	5	0	71	233.021	1	↓ MOL2 SDF SMILES Flexibase

3847025

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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)	0.72	4.75	-11.79	0	5	0	71	233.021	1	↓ MOL2 SDF SMILES Flexibase

2023590

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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)	0.72	4.84	-11.34	0	5	0	71	233.021	1	↓ MOL2 SDF SMILES Flexibase

3847024

Analogs

39258452

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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)	0.59	4.67	-12.23	0	5	0	71	188.57	1	↓ MOL2 SDF SMILES Flexibase

3847023

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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)	0.44	4.83	-11.78	0	5	0	71	188.57	1	↓ MOL2 SDF SMILES Flexibase

4268253

Analogs

13407160
13407164
4268252

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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)	0.34	-1.42	-54.27	2	8	-1	141	419.45	4	↓ MOL2 SDF SMILES Flexibase

13407160

Analogs

4268252
4268253

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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)	0.34	4.09	-55.77	2	8	-1	141	419.45	4	↓ MOL2 SDF SMILES Flexibase

4268252

Analogs

4268253
13407160
13407164

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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)	0.34	-1.19	-57.34	2	8	-1	141	419.45	4	↓ MOL2 SDF SMILES Flexibase

13407164

Analogs

4268252
4268253

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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)	0.34	4.39	-57.34	2	8	-1	141	419.45	4	↓ MOL2 SDF SMILES Flexibase

5114383

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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	7.45	-41.15	1	4	-1	77	331.432	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	6.62	-3.33	2	4	0	75	332.44	1	↓ MOL2 SDF SMILES Flexibase

18021836

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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)	4.68	9.57	-43.36	0	3	-1	57	315.433	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.78	9.55	-5.05	0	3	0	51	316.441	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.68	8.74	-3.5	1	3	0	54	316.441	1	↓ MOL2 SDF SMILES Flexibase

5500997

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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)	4.28	10.49	-45.29	0	5	-1	84	373.469	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	2.89	-8.38	0	5	0	77	374.477	3	↓ MOL2 SDF SMILES Flexibase

33368635

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Popular Name: horminone horminone

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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	6.31	-42.89	1	4	-1	77	331.432	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	5.13	-18	2	4	0	75	332.44	1	↓ MOL2 SDF SMILES Flexibase

33368634

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z100499-2-O	SARS Coronavirus (cluster #2 Of 2), Other	Other	5550	0.32	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z100499	Z100499	SARS Coronavirus	5550	0.32	Functional ≤ 10μM

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)	4.53	9.52	-39.45	0	3	-1	57	313.417	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.53	8.34	-14.45	1	3	0	54	314.425	1	↓ MOL2 SDF SMILES Flexibase

33368633

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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)	-0.03	-0.12	-40.98	0	5	-1	71	202.193	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.48	1.68	-9.53	1	5	0	68	203.201	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.48	2.14	-47.56	2	5	1	69	204.209	1	↓ MOL2 SDF SMILES Flexibase

3847008

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.49	1.74	-13.8	0	6	0	95	290.282	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.49	1.93	-46.07	1	6	1	96	291.29	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.49	1.81	-32.2	1	6	1	96	291.29	3	↓ MOL2 SDF SMILES Flexibase

3847007

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.49	1.68	-13.65	0	6	0	95	290.282	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.49	1.8	-44.86	1	6	1	96	291.29	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.49	1.87	-102.46	2	6	2	97	292.298	3	↓ MOL2 SDF SMILES Flexibase

1653921

Analogs

8464942

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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)	1.24	6	-12.55	0	6	0	95	240.222	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.24	6.26	-38.23	1	6	1	97	241.23	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.24	6.27	-44.62	1	6	1	97	241.23	3	↓ MOL2 SDF SMILES Flexibase

8464942

Analogs

1653921

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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)	1.24	6	-12.58	0	6	0	95	240.222	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.24	6.27	-38.22	1	6	1	97	241.23	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.24	6.27	-44.67	1	6	1	97	241.23	3	↓ MOL2 SDF SMILES Flexibase

1653909

Analogs

8643851

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.58	0.98	-14.9	0	6	0	95	296.311	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.58	1.23	-45.11	0	6	1	95	296.311	3	↓ MOL2 SDF SMILES Flexibase

8643851

Analogs

1653909

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.58	0.93	-14.2	0	6	0	95	296.311	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.58	1.39	-40.85	1	6	1	96	297.319	3	↓ MOL2 SDF SMILES Flexibase

1653901

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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)	2.08	2.12	-16.04	0	7	0	100	293.286	3	↓ MOL2 SDF SMILES Flexibase

3847001

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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)	2.08	2.14	-16.01	0	7	0	100	293.286	3	↓ MOL2 SDF SMILES Flexibase

3846991

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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)	0.76	5.35	-12.35	1	7	0	101	247.21	2	↓ MOL2 SDF SMILES Flexibase

3846989

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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)	0.76	4.82	-13.97	1	7	0	101	247.21	2	↓ MOL2 SDF SMILES Flexibase

4268151

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13407072
4268148

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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)	3.94	3.04	-4.86	0	6	0	91	300.314	5	↓ MOL2 SDF SMILES Flexibase

4268148

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4268151
13407072

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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)	3.94	2.96	-9.28	0	6	0	91	300.314	5	↓ MOL2 SDF SMILES Flexibase

3846967

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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)	5.00	1.76	-38.61	2	4	1	47	406.546	9	↓ MOL2 SDF SMILES Flexibase

3846966

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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)	5.00	1.66	-37.15	2	4	1	47	406.546	9	↓ MOL2 SDF SMILES Flexibase

3846965

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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)	5.00	1.47	-37.47	2	4	1	47	406.546	9	↓ MOL2 SDF SMILES Flexibase

3846964

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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)	5.00	1.7	-39.45	2	4	1	47	406.546	9	↓ MOL2 SDF SMILES Flexibase

5716718

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5716707

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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)	2.28	5.71	-12.33	2	8	0	113	305.29	5	↓ MOL2 SDF SMILES Flexibase

5716707

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5716718

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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)	2.28	5.7	-12.69	2	8	0	113	305.29	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = targets
page.num = 1
catalog.name = molmall-d
filter.purchasability = purchasable

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  WHERE c.free = 1 AND c.short_name LIKE 'molmall-d' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

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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', {
        "catalog.name": "molmall-d"        

    });
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