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)	-0.96	3.88	-57.14	3	4	1	61	262.358	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.96	3.47	-8.03	2	4	0	59	261.35	1	↓ MOL2 SDF SMILES Flexibase

6730091

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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)	1.55	4.85	-48.74	0	5	-1	78	286.354	3	↓ MOL2 SDF SMILES Flexibase

61700773

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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)	2.29	5.3	-4.06	2	2	0	29	208.33	1	↓ MOL2 SDF SMILES Flexibase

40233035

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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	4.26	-10.09	1	3	0	41	267.375	1	↓ MOL2 SDF SMILES Flexibase

40233037

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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)	1.74	5.04	-8.24	1	3	0	41	281.402	2	↓ MOL2 SDF SMILES Flexibase

32070576

Analogs

4793147

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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)	2.12	9.04	-15.43	0	7	0	74	411.483	4	↓ MOL2 SDF SMILES Flexibase

33816937

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33816938
33816939
33816947

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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)	4.65	14.88	-38.52	1	2	1	9	385.503	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.65	12.67	-10.34	0	2	0	8	384.495	4	↓ MOL2 SDF SMILES Flexibase

33816939

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36471629
36471842
36472079
36472083
33816937

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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)	5.17	13.18	-8.07	0	2	0	8	400.95	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.17	15.3	-37.91	1	2	1	9	401.958	4	↓ MOL2 SDF SMILES Flexibase

33816941

Analogs

36471728
36471846
36471940
38215331

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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)	5.17	13.32	-8.81	0	2	0	8	400.95	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.17	15.35	-39.58	1	2	1	9	401.958	4	↓ MOL2 SDF SMILES Flexibase

33816943

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36471940

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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)	5.68	13.88	-7.02	0	2	0	8	417.405	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.68	15.92	-38.2	1	2	1	9	418.413	4	↓ MOL2 SDF SMILES Flexibase

33816947

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36471629
36471842
45253370
33816937

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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)	5.69	14.98	-8.29	0	2	0	8	416.565	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.69	17.11	-38.16	1	2	1	9	417.573	4	↓ MOL2 SDF SMILES Flexibase

33817753

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5794715

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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)	0.78	3.21	-9.39	0	5	0	47	294.405	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.78	5.6	-43.8	1	5	1	48	295.413	3	↓ MOL2 SDF SMILES Flexibase

33817766

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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	2.65	-8.76	0	6	0	64	278.337	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.44	5.06	-42.81	1	6	1	65	279.345	3	↓ MOL2 SDF SMILES Flexibase

40332983

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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)	0.92	4.47	-10.17	2	6	0	90	330.431	5	↓ MOL2 SDF SMILES Flexibase

40332984

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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)	0.92	4.29	-10.14	2	6	0	90	330.431	5	↓ MOL2 SDF SMILES Flexibase

40332986

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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)	0.94	4.48	-10.47	2	6	0	90	330.431	5	↓ MOL2 SDF SMILES Flexibase

40332987

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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)	0.94	4.3	-10.56	2	6	0	90	330.431	5	↓ MOL2 SDF SMILES Flexibase

40332989

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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)	1.30	4.17	-13.94	2	6	0	90	330.431	5	↓ MOL2 SDF SMILES Flexibase

40332990

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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)	1.30	4.77	-11.02	2	6	0	90	330.431	5	↓ MOL2 SDF SMILES Flexibase

40333010

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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)	-0.15	2.63	-14.78	2	8	0	108	334.423	5	↓ MOL2 SDF SMILES Flexibase

40333011

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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)	-0.15	3.12	-12.07	2	8	0	108	334.423	5	↓ MOL2 SDF SMILES Flexibase

50662599

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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)	1.18	4.35	-8.89	2	5	0	61	331.441	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.18	6.06	-36.62	3	5	1	63	332.449	6	↓ MOL2 SDF SMILES Flexibase

50662602

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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)	1.18	4.24	-8.95	2	5	0	61	331.441	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.18	6.08	-36.58	3	5	1	63	332.449	6	↓ MOL2 SDF SMILES Flexibase

51750625

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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)	2.20	5.25	-41.47	3	5	1	58	341.526	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	3.41	-9.34	2	5	0	57	340.518	5	↓ MOL2 SDF SMILES Flexibase

35631520

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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)	2.06	5.82	-5.5	1	2	0	23	241.331	2	↓ MOL2 SDF SMILES Flexibase

35631521

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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)	2.06	5.81	-5.51	1	2	0	23	241.331	2	↓ MOL2 SDF SMILES Flexibase

35631522

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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)	1.99	4.85	-5.22	1	2	0	23	223.341	2	↓ MOL2 SDF SMILES Flexibase

35631523

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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)	1.99	4.81	-5.28	1	2	0	23	223.341	2	↓ MOL2 SDF SMILES Flexibase

35631524

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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	5.47	-3.96	1	2	0	23	241.331	2	↓ MOL2 SDF SMILES Flexibase

35631525

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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	5.46	-3.95	1	2	0	23	241.331	2	↓ MOL2 SDF SMILES Flexibase

35631526

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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	5.36	-4.62	1	2	0	23	241.331	2	↓ MOL2 SDF SMILES Flexibase

35631527

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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	5.31	-4.6	1	2	0	23	241.331	2	↓ MOL2 SDF SMILES Flexibase

35631528

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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)	1.88	6.55	-7.06	1	5	0	69	268.338	3	↓ MOL2 SDF SMILES Flexibase

35631529

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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)	1.88	6.52	-7.19	1	5	0	69	268.338	3	↓ MOL2 SDF SMILES Flexibase

35633582

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35633583

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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)	2.61	6.43	-49.19	2	4	1	54	329.511	6	↓ MOL2 SDF SMILES Flexibase

35633583

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35633582

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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)	2.61	6.43	-47.93	2	4	1	54	329.511	6	↓ MOL2 SDF SMILES Flexibase

35633584

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35633585

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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)	2.11	5.67	-48.26	2	4	1	54	315.484	5	↓ MOL2 SDF SMILES Flexibase

35633585

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35633584

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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)	2.11	5.66	-47.08	2	4	1	54	315.484	5	↓ MOL2 SDF SMILES Flexibase

35633586

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35633587

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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)	1.73	4.82	-49.74	2	4	1	54	301.457	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	3.64	-7.76	1	4	0	49	300.449	4	↓ MOL2 SDF SMILES Flexibase

35633587

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35633586

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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)	1.73	4.83	-48.43	2	4	1	54	301.457	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	3.65	-8.56	1	4	0	49	300.449	4	↓ MOL2 SDF SMILES Flexibase

35633588

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35633589

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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)	2.63	6.44	-49.49	2	4	1	54	329.511	6	↓ MOL2 SDF SMILES Flexibase

35633589

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35633588

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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)	2.63	6.43	-48.63	2	4	1	54	329.511	6	↓ MOL2 SDF SMILES Flexibase

35633590

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35633591

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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	5.67	-48.58	2	4	1	54	315.484	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	4.59	-7.95	1	4	0	49	314.476	5	↓ MOL2 SDF SMILES Flexibase

35633591

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35633590

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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)	2.13	5.68	-47.75	2	4	1	54	315.484	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	4.55	-7.46	1	4	0	49	314.476	5	↓ MOL2 SDF SMILES Flexibase

35633592

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35633593

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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)	1.76	4.84	-49.93	2	4	1	54	301.457	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	3.66	-7.77	1	4	0	49	300.449	4	↓ MOL2 SDF SMILES Flexibase

35633593

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35633592

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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)	1.76	4.84	-48.96	2	4	1	54	301.457	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	3.66	-8.47	1	4	0	49	300.449	4	↓ MOL2 SDF SMILES Flexibase

48451512

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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)	2.98	6.95	-5.76	1	3	0	32	319.199	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 2725
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 = 2725 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=2725&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": "2725"        

    });
</script>

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