ZINC 12

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ZINC Item

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31623555

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)	1.73	5.76	-128.84	0	3	-2	63	204.225	3	↓ MOL2 SDF SMILES Flexibase

31623556

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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)	1.73	6.03	-129.33	0	3	-2	63	204.225	3	↓ MOL2 SDF SMILES Flexibase

35498899

Analogs

35498901

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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)	3.52	7.43	-40.33	2	2	1	26	234.363	5	↓ MOL2 SDF SMILES Flexibase

35498901

Analogs

35498899

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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)	3.52	7.5	-40.24	2	2	1	26	234.363	5	↓ MOL2 SDF SMILES Flexibase

35499351

Analogs

35499353
35499101
35499103
35499106
35499108

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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)	2.87	6.52	-37.49	2	2	1	26	224.299	4	↓ MOL2 SDF SMILES Flexibase

35499353

Analogs

35499101
35499103
35499106
35499108
35499351

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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)	2.87	6.47	-38.06	2	2	1	26	224.299	4	↓ MOL2 SDF SMILES Flexibase

35500832

Analogs

35500833
35500810
35500811
35500812
35500813

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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)	3.86	8	-43.2	2	3	1	35	343.285	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	7.44	-4.42	1	3	0	30	342.277	7	↓ MOL2 SDF SMILES Flexibase

35500833

Analogs

35500810
35500811
35500812
35500813
35500832

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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)	3.86	8.08	-37.6	2	3	1	35	343.285	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	7.95	-4.4	1	3	0	30	342.277	7	↓ MOL2 SDF SMILES Flexibase

35501090

Analogs

35501091
35501068
35501069
35501070
35501071

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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)	3.73	7.91	-43.41	2	3	1	35	298.834	7	↓ MOL2 SDF SMILES Flexibase

35501091

Analogs

35501068
35501069
35501070
35501071
35501090

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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)	3.73	7.97	-38.04	2	3	1	35	298.834	7	↓ MOL2 SDF SMILES Flexibase

35501288

Analogs

35501289
35501236
35501237
35501238
35501239

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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	6.07	-43.26	2	3	1	35	270.78	5	↓ MOL2 SDF SMILES Flexibase

35501289

Analogs

35501236
35501237
35501238
35501239
35501288

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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	6.14	-38.02	2	3	1	35	270.78	5	↓ MOL2 SDF SMILES Flexibase

35501631

Analogs

35501632
35501506
35501507
35501508
35501509

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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)	4.01	7.55	-45.55	2	1	1	17	245.173	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.01	6.8	-2.17	1	1	0	12	244.165	3	↓ MOL2 SDF SMILES Flexibase

35501632

Analogs

35501506
35501507
35501508
35501509
35501631

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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)	4.01	7.83	-45.45	2	1	1	17	245.173	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.01	7.39	-1.8	1	1	0	12	244.165	3	↓ MOL2 SDF SMILES Flexibase

35501997

Analogs

35501998
35501873
35501874
35501875
35501876

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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)	4.01	7.37	-38.22	2	1	1	17	245.173	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.01	6.58	-1.25	1	1	0	12	244.165	3	↓ MOL2 SDF SMILES Flexibase

35501998

Analogs

35501873
35501874
35501875
35501876
35501997

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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)	4.01	7.68	-33.45	2	1	1	17	245.173	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.01	6.85	-1.32	1	1	0	12	244.165	3	↓ MOL2 SDF SMILES Flexibase

71505880

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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)	0.48	4.78	-41.98	3	2	1	37	192.282	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.48	4.46	-3.29	2	2	0	35	191.274	3	↓ MOL2 SDF SMILES Flexibase

71505881

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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)	0.48	4.92	-42.13	3	2	1	37	192.282	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.48	4.62	-3.15	2	2	0	35	191.274	3	↓ MOL2 SDF SMILES Flexibase

71505885

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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	4.6	-44.9	3	2	1	37	192.282	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.50	4.29	-3.23	2	2	0	35	191.274	3	↓ MOL2 SDF SMILES Flexibase

71505886

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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	4.53	-45.29	3	2	1	37	192.282	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.50	4.22	-3.7	2	2	0	35	191.274	3	↓ MOL2 SDF SMILES Flexibase

71506397

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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)	1.01	6.01	-48.49	3	1	1	28	194.273	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	5.7	-2.53	2	1	0	26	193.265	2	↓ MOL2 SDF SMILES Flexibase

71506398

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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)	1.01	5.94	-48.86	3	1	1	28	194.273	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	5.63	-3	2	1	0	26	193.265	2	↓ MOL2 SDF SMILES Flexibase

71508773

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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)	1.67	6.79	-43.21	3	1	1	28	204.337	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	6.49	-2.02	2	1	0	26	203.329	2	↓ MOL2 SDF SMILES Flexibase

71508774

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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)	1.67	7.23	-43.02	3	1	1	28	204.337	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	6.91	-2.52	2	1	0	26	203.329	2	↓ MOL2 SDF SMILES Flexibase

71521823

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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)	1.40	6.34	-45.46	3	2	1	37	220.336	5	↓ MOL2 SDF SMILES Flexibase

71521824

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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)	1.40	6.34	-45.42	3	2	1	37	220.336	5	↓ MOL2 SDF SMILES Flexibase

71532678

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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)	1.13	5.3	-42.35	3	2	1	37	226.727	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.13	4.99	-2.51	2	2	0	35	225.719	3	↓ MOL2 SDF SMILES Flexibase

71532679

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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)	1.13	5.44	-42.35	3	2	1	37	226.727	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.13	5.12	-3.14	2	2	0	35	225.719	3	↓ MOL2 SDF SMILES Flexibase

71537527

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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)	1.97	7.12	-45.39	3	2	1	37	234.363	6	↓ MOL2 SDF SMILES Flexibase

71537528

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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)	1.97	7.12	-45.34	3	2	1	37	234.363	6	↓ MOL2 SDF SMILES Flexibase

71543790

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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	8.23	-49	0	3	-1	49	233.287	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.18	6.23	-8.9	1	3	0	47	234.295	5	↓ MOL2 SDF SMILES Flexibase

71543792

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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	8.21	-49.04	0	3	-1	49	233.287	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.18	6.23	-8.89	1	3	0	47	234.295	5	↓ MOL2 SDF SMILES Flexibase

71545897

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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)	0.42	4.81	-47.36	3	3	1	46	236.335	6	↓ MOL2 SDF SMILES Flexibase

71545898

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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)	0.42	4.81	-46.98	3	3	1	46	236.335	6	↓ MOL2 SDF SMILES Flexibase

71560931

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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)	2.45	11.15	-45.97	0	2	-1	40	245.342	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.45	9.16	-5.88	1	2	0	37	246.35	6	↓ MOL2 SDF SMILES Flexibase

71560932

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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)	2.45	11.12	-45.67	0	2	-1	40	245.342	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.45	9.13	-5.87	1	2	0	37	246.35	6	↓ MOL2 SDF SMILES Flexibase

71562958

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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)	1.57	9.15	-45.63	0	3	-1	49	247.314	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	7.16	-7.29	1	3	0	47	248.322	6	↓ MOL2 SDF SMILES Flexibase

71562959

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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)	1.57	9.14	-45.66	0	3	-1	49	247.314	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	7.14	-7.26	1	3	0	47	248.322	6	↓ MOL2 SDF SMILES Flexibase

71586687

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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)	2.44	11.61	-46.36	0	2	-1	40	259.369	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	9.62	-5.77	1	2	0	37	260.377	6	↓ MOL2 SDF SMILES Flexibase

71586688

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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)	2.44	11.6	-45.57	0	2	-1	40	259.369	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	9.6	-5.75	1	2	0	37	260.377	6	↓ MOL2 SDF SMILES Flexibase

71586698

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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)	3.00	11.51	-46.22	0	2	-1	40	259.369	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.00	9.53	-5.81	1	2	0	37	260.377	6	↓ MOL2 SDF SMILES Flexibase

71586699

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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)	3.00	11.51	-46.04	0	2	-1	40	259.369	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.00	9.53	-5.79	1	2	0	37	260.377	6	↓ MOL2 SDF SMILES Flexibase

71586700

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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)	3.00	11.5	-45.86	0	2	-1	40	259.369	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.00	9.53	-5.81	1	2	0	37	260.377	6	↓ MOL2 SDF SMILES Flexibase

71586701

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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)	3.00	11.5	-46.13	0	2	-1	40	259.369	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.00	9.53	-5.78	1	2	0	37	260.377	6	↓ MOL2 SDF SMILES Flexibase

71588714

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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)	2.04	9.72	-46.72	0	3	-1	49	261.341	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.04	7.72	-7.51	1	3	0	47	262.349	6	↓ MOL2 SDF SMILES Flexibase

71588715

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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)	2.04	9.69	-46.95	0	3	-1	49	261.341	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.04	7.71	-7.43	1	3	0	47	262.349	6	↓ MOL2 SDF SMILES Flexibase

71588717

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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)	1.57	9.98	-49.29	0	3	-1	49	261.341	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	7.98	-7.54	1	3	0	47	262.349	6	↓ MOL2 SDF SMILES Flexibase

71588718

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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)	1.57	9.96	-49	0	3	-1	49	261.341	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	7.94	-7.54	1	3	0	47	262.349	6	↓ MOL2 SDF SMILES Flexibase

71588721

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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)	1.95	9.9	-46.56	0	3	-1	49	261.341	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.95	7.9	-7.62	1	3	0	47	262.349	6	↓ MOL2 SDF SMILES Flexibase

71588722

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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)	1.95	9.88	-46.59	0	3	-1	49	261.341	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.95	7.89	-7.58	1	3	0	47	262.349	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 12067
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 = 12067 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=12067&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": "12067"        

    });
</script>

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