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ZINC Item

Suppliers, Protomers, & Similar Substances

33381903

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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)	5.89	11.08	-24.86	0	4	0	42	426.969	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.58	11.51	-28.08	1	4	1	41	427.977	4	↓ MOL2 SDF SMILES Flexibase

33381589

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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
Lo Low (pH 4.5-6)	-0.71	11.3	-30.62	1	4	1	41	291.325	4	↓ MOL2 SDF SMILES Flexibase

37866838

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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	10.47	-28.63	1	4	1	42	359.858	4	↓ MOL2 SDF SMILES Flexibase

69280

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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)	1.52	5.79	-10.78	0	5	0	72	193.158	1	↓ MOL2 SDF SMILES Flexibase

5981431

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- KM04647

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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
Lo Low (pH 4.5-6)	2.51	4.26	-13.59	1	7	0	93	414.361	4	↓ MOL2 SDF SMILES Flexibase

18144709

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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
Mid Mid (pH 6-8)	1.85	2.1	-11.42	2	5	0	65	230.271	3	↓ MOL2 SDF SMILES Flexibase

13657989

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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
Mid Mid (pH 6-8)	2.59	4.66	-40.49	1	4	-1	73	252.677	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	5.76	-45.3	1	4	-1	73	252.677	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	4.75	-35.23	1	4	-1	73	252.677	4	↓ MOL2 SDF SMILES Flexibase

33381290

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And 5 More

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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)	0.30	5.82	-47.79	0	5	-1	74	222.22	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.50	6.09	-51.61	0	5	-1	74	222.22	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.30	4.8	-25.63	1	5	0	71	223.228	3	↓ MOL2 SDF SMILES Flexibase

50888655

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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)	3.12	8.44	-9.3	0	4	0	36	333.435	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	10.57	-56.17	1	4	1	37	334.443	3	↓ MOL2 SDF SMILES Flexibase

50888653

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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)	3.12	8.4	-9.17	0	4	0	36	333.435	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	10.56	-56.19	1	4	1	37	334.443	3	↓ MOL2 SDF SMILES Flexibase

13656642

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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)	3.69	8.76	-13.64	2	3	0	39	305.834	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.01	8.28	-13.44	2	3	0	37	305.834	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.01	8.64	-40.51	3	3	1	38	306.842	6	↓ MOL2 SDF SMILES Flexibase

128090

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And 2 More

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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)	3.68	10.03	-15.05	1	3	0	34	302.23	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.40	9.87	-44.2	0	3	-1	31	301.222	4	↓ MOL2 SDF SMILES Flexibase

4394846

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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)	2.80	7.8	-52.76	0	6	-1	74	385.391	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	8.64	-16.44	1	6	0	71	386.399	5	↓ MOL2 SDF SMILES Flexibase

20230391

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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)	6.18	10.01	-8.93	2	6	0	72	484.261	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.18	10.21	-43.26	1	6	-1	74	483.253	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.18	10.36	-13.05	2	6	0	72	484.261	8	↓ MOL2 SDF SMILES Flexibase

3129687

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- SPB07027

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.51	7.74	-45.38	4	5	1	70	384.403	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	7.27	-15.34	3	5	0	69	383.395	8	↓ MOL2 SDF SMILES Flexibase

15924040

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4394818

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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)	2.50	5.52	-13.33	2	5	0	75	357.719	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	4.1	-40.54	1	5	-1	81	356.711	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	4.75	-43.7	3	5	1	79	358.727	5	↓ MOL2 SDF SMILES Flexibase

4394815

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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)	4.55	7.29	-43.11	0	6	-1	80	392.898	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.09	8.12	-12.04	1	6	0	76	393.906	4	↓ MOL2 SDF SMILES Flexibase

4394810

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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)	1.12	1.42	-7.72	3	4	0	60	245.254	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	2.31	-34.52	4	4	1	61	246.262	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	2.12	-10.94	3	4	0	59	245.254	4	↓ MOL2 SDF SMILES Flexibase

13657250

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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)	4.14	12.77	-24.9	2	6	0	87	449.816	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.27	12.64	-43.15	3	6	1	86	450.824	8	↓ MOL2 SDF SMILES Flexibase

3046160

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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)	4.31	9.18	-9.11	1	7	0	94	396.259	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.31	8.82	-42.35	0	7	-1	92	395.251	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.31	8.8	-10.5	1	7	0	94	396.259	5	↓ MOL2 SDF SMILES Flexibase

1035877

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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)	4.07	7.85	-49.82	0	5	-1	67	385.778	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.61	8.69	-10.85	1	5	0	64	386.786	5	↓ MOL2 SDF SMILES Flexibase

13469809

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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)	5.89	10.94	-12.33	2	5	0	67	383.879	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.34	8.65	-48.16	1	5	-1	70	382.871	6	↓ MOL2 SDF SMILES Flexibase

13657231

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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)	2.64	9.12	-49.8	3	7	1	95	438.304	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.51	9.23	-22.88	2	7	0	96	437.296	9	↓ MOL2 SDF SMILES Flexibase

13469761

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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)	-0.01	2.22	-21.95	2	6	0	88	230.227	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.45	1.34	-59.21	1	6	-1	91	229.219	2	↓ MOL2 SDF SMILES Flexibase

15924070

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And 2 More

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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)	2.66	7.97	-27.72	1	4	0	55	303.774	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.66	8.01	-18.95	1	4	0	55	303.774	2	↓ MOL2 SDF SMILES Flexibase

13656734

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And 1 More

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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)	2.30	5.75	-7.95	1	4	0	55	225.251	2	↓ MOL2 SDF SMILES Flexibase

8700021

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And 3 More

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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)	1.28	2.77	-7.11	1	3	0	46	192.14	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	1.8	-36.83	0	3	-1	49	191.132	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.28	2.18	-16.72	1	3	0	46	192.14	1	↓ MOL2 SDF SMILES Flexibase

33365496

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- SPB04594

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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)	1.00	6.71	-15.58	0	5	0	60	268.338	6	↓ MOL2 SDF SMILES Flexibase

33365494

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- SPB04570

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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)	3.50	8.18	-8.67	0	4	0	42	368.38	5	↓ MOL2 SDF SMILES Flexibase

1047976

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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)	6.42	11.82	-15.31	1	4	0	55	460.399	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.88	10.94	-38.81	0	4	-1	58	459.391	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.42	11.14	-18.57	1	4	0	55	460.399	7	↓ MOL2 SDF SMILES Flexibase

25294

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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)	0.96	1.86	-17.75	1	5	0	83	235.648	2	↓ MOL2 SDF SMILES Flexibase

1047732

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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)	4.46	8	-54.98	0	5	-1	67	405.303	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.00	8.76	-13.94	1	5	0	64	406.311	5	↓ MOL2 SDF SMILES Flexibase

121524

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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	7.8	-37.07	1	5	0	64	300.318	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	7.07	-65.22	0	5	-1	61	299.31	2	↓ MOL2 SDF SMILES Flexibase

1047497

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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)	1.79	4.52	-11.4	1	4	0	54	280.3	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.79	4.36	-38.68	0	4	-1	53	279.292	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.79	4.44	-7.93	1	4	0	54	280.3	4	↓ MOL2 SDF SMILES Flexibase

1047487

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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	8.37	-60.29	0	7	-1	100	449.312	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.67	9.16	-20.8	1	7	0	97	450.32	6	↓ MOL2 SDF SMILES Flexibase

15924134

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15924136

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- SPB01619

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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)	1.53	4.51	-19.82	2	8	0	116	279.281	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.53	5.03	-50.68	3	8	1	117	280.289	4	↓ MOL2 SDF SMILES Flexibase

18105473

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6382071
7348475

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And 26 More

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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	0.46	-9.93	1	4	0	59	157.198	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	-0.87	-40.34	0	4	-1	62	156.19	1	↓ MOL2 SDF SMILES Flexibase

8973464

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13114040

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And 4 More

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.65	5.29	-21.92	2	8	0	116	321.362	5	↓ MOL2 SDF SMILES Flexibase

115414

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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)	4.66	9.46	-49.28	0	4	-1	54	330.82	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.21	10.3	-10.57	1	4	0	51	331.828	4	↓ MOL2 SDF SMILES Flexibase

20224171

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.97	6.25	-38.99	1	7	-1	107	251.218	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.16	4.98	-113.45	0	7	-2	114	250.21	5	↓ MOL2 SDF SMILES Flexibase

113077

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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)	4.98	9.95	-12.13	0	2	0	34	326.839	6	↓ MOL2 SDF SMILES Flexibase

19924686

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6102969

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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)	4.29	7.77	-27.01	1	7	0	82	497.93	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.29	7.49	-41.93	0	7	-1	81	496.922	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.29	7.7	-41.03	2	7	1	80	498.938	6	↓ MOL2 SDF SMILES Flexibase

33365306

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6143295
6143296

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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)	3.84	12.39	-55.45	1	5	1	66	444.58	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	10.07	-11.26	0	5	0	64	443.572	6	↓ MOL2 SDF SMILES Flexibase

8566322

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34629333

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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)	3.48	5.89	-12.46	3	6	0	74	331.445	7	↓ MOL2 SDF SMILES Flexibase

34629333

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8566322

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Maybridge Hit Finder
- SEW06354

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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)	3.48	5.93	-12.02	3	6	0	74	331.445	7	↓ MOL2 SDF SMILES Flexibase

17730242

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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)	-0.50	2.55	-15.13	0	5	0	73	199.206	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.08	2.28	-39	0	5	-1	79	198.198	5	↓ MOL2 SDF SMILES Flexibase

13469143

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And 1 More

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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)	3.24	6.88	-5.67	1	2	0	29	243.228	4	↓ MOL2 SDF SMILES Flexibase

59607822

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- SEW04598

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.17	8.4	-16.97	0	8	0	82	456.491	8	↓ MOL2 SDF SMILES Flexibase

59607802

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19924614

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- SEW04075

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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)	3.57	7.08	-20.66	0	6	0	71	313.357	4	↓ MOL2 SDF SMILES Flexibase

15924189

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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	4	-7.81	1	5	0	64	286.209	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = basic
page.num = 1
catalog.name = maybhit
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 'maybhit' 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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<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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        "catalog.name": "maybhit"        

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