ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

36129890

Analogs

37809567
37814668
37814729
37814730
37814807

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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)	3.21	6.61	-6.01	1	3	0	41	267.413	7	↓ MOL2 SDF SMILES Flexibase

36130155

Analogs

37809567
37809778
37814668
37814807
37814808

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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)	1.69	3.98	-6.63	1	3	0	41	211.305	4	↓ MOL2 SDF SMILES Flexibase

36130518

Analogs

37809567
37814668
37814729
37814730
37814807

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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)	2.78	5.97	-6.47	1	3	0	41	267.413	5	↓ MOL2 SDF SMILES Flexibase

36133080

Analogs

37831557
37831558
37831559
37831560
37832670

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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)	0.80	4.98	-58.86	1	5	-1	81	254.306	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.80	3	-11.13	2	5	0	78	255.314	5	↓ MOL2 SDF SMILES Flexibase

36133082

Analogs

37831557
37831558
37831559
37831560
37832670

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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)	0.80	4.76	-59.37	1	5	-1	81	254.306	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.80	3.24	-10.95	2	5	0	78	255.314	5	↓ MOL2 SDF SMILES Flexibase

36133084

Analogs

37831557
37831558
37831559
37831560
37832670

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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)	0.80	4.54	-57.31	1	5	-1	81	254.306	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.80	2.59	-10.4	2	5	0	78	255.314	5	↓ MOL2 SDF SMILES Flexibase

36133085

Analogs

37831557
37831558
37831559
37831560
37832670

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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)	0.80	4.6	-51.3	1	5	-1	81	254.306	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.80	2.64	-10.24	2	5	0	78	255.314	5	↓ MOL2 SDF SMILES Flexibase

36136847

Analogs

37809264
37809406
37809433
37809490
37809517

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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	1.13	-44.91	4	4	1	68	227.328	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.78	1.25	-5.91	3	4	0	67	226.32	4	↓ MOL2 SDF SMILES Flexibase

54667595

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)	2.49	7.39	-56.65	3	3	1	48	281.464	6	↓ MOL2 SDF SMILES Flexibase

54667609

Analogs

41160792

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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)	2.22	6.62	-60.14	3	3	1	48	267.437	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.22	5.94	-7.92	2	3	0	46	266.429	5	↓ MOL2 SDF SMILES Flexibase

54667937

Analogs

42359473

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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	9.45	-10.19	0	3	0	44	276.424	5	↓ MOL2 SDF SMILES Flexibase

54668003

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)	2.60	8.08	-12.88	2	3	0	46	310.507	6	↓ MOL2 SDF SMILES Flexibase

54668111

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)	2.31	4.16	-50.04	4	3	1	57	239.383	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	3.81	-5.03	3	3	0	55	238.375	3	↓ MOL2 SDF SMILES Flexibase

54668112

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)	2.31	4.06	-47.08	4	3	1	57	239.383	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	3.75	-7.23	3	3	0	55	238.375	3	↓ MOL2 SDF SMILES Flexibase

54668113

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)	2.31	3.92	-46.46	4	3	1	57	239.383	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	3.6	-7.12	3	3	0	55	238.375	3	↓ MOL2 SDF SMILES Flexibase

54668115

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)	2.31	4.31	-51.57	4	3	1	57	239.383	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	4.01	-6.95	3	3	0	55	238.375	3	↓ MOL2 SDF SMILES Flexibase

37079528

Analogs

37829158
37829159
37829160
37829161
37829267

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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)	1.81	7.23	-58.96	0	4	-1	60	238.307	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.81	5.88	-11.3	1	4	0	58	239.315	4	↓ MOL2 SDF SMILES Flexibase

37079529

Analogs

37829158
37829159
37829160
37829161
6830080

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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)	1.81	8.24	-58.77	0	4	-1	60	238.307	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.81	6.02	-11.01	1	4	0	58	239.315	4	↓ MOL2 SDF SMILES Flexibase

37079530

Analogs

37829158
37829159
37829160
37829161
37829267

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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)	1.81	7.57	-59.31	0	4	-1	60	238.307	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.81	6.12	-11.05	1	4	0	58	239.315	4	↓ MOL2 SDF SMILES Flexibase

37079531

Analogs

37829158
37829159
37829160
37829161
37829267

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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)	1.81	8.04	-57.39	0	4	-1	60	238.307	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.81	5.89	-11.1	1	4	0	58	239.315	4	↓ MOL2 SDF SMILES Flexibase

37080067

Analogs

37805557
37805558
37806759
37807013
37810302

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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	3.95	-46.86	3	3	1	48	211.329	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.79	3.7	-6.09	2	3	0	46	210.321	3	↓ MOL2 SDF SMILES Flexibase

37080610

Analogs

37829158
37829159
37829160
37829161
37829267

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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)	1.43	6.41	-59.03	0	4	-1	60	224.28	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.43	5.05	-11.25	1	4	0	58	225.288	3	↓ MOL2 SDF SMILES Flexibase

37080611

Analogs

37829158
37829159
37829160
37829161
37829267

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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)	1.43	7.45	-60.35	0	4	-1	60	224.28	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.43	5.4	-11.98	1	4	0	58	225.288	3	↓ MOL2 SDF SMILES Flexibase

37080612

Analogs

37829158
37829159
37829160
37829161
37829267

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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)	1.43	6.62	-61.33	0	4	-1	60	224.28	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.43	5.23	-10.94	1	4	0	58	225.288	3	↓ MOL2 SDF SMILES Flexibase

37080613

Analogs

37829158
37829159
37829160
37829161
37829267

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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)	1.43	7.21	-58.86	0	4	-1	60	224.28	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.43	5.15	-12.14	1	4	0	58	225.288	3	↓ MOL2 SDF SMILES Flexibase

37081187

Analogs

37805557
37805558
37806759
37806963
37806964

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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)	1.42	3.25	-47.79	3	3	1	48	197.302	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	3	-6.82	2	3	0	46	196.294	2	↓ MOL2 SDF SMILES Flexibase

37096841

Analogs

37829267
37829268
37829269
37829270
37830595

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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)	2.31	7.94	-60.67	0	4	-1	60	252.334	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	6.64	-11.29	1	4	0	58	253.342	5	↓ MOL2 SDF SMILES Flexibase

37096842

Analogs

37829267
37829268
37829269
37829270
37830595

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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)	2.31	9.03	-60.35	0	4	-1	60	252.334	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	6.99	-11.11	1	4	0	58	253.342	5	↓ MOL2 SDF SMILES Flexibase

37096843

Analogs

6830080
6830028

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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)	2.31	8.14	-63.32	0	4	-1	60	252.334	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	6.87	-11.07	1	4	0	58	253.342	5	↓ MOL2 SDF SMILES Flexibase

37096844

Analogs

37829158
37829159
37829160
37829161
6830080

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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)	2.31	8.82	-58.31	0	4	-1	60	252.334	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	6.65	-11.09	1	4	0	58	253.342	5	↓ MOL2 SDF SMILES Flexibase

37097386

Analogs

37805557
37805558
37806759
37806963
37806964

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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	4.71	-46.95	3	3	1	48	225.356	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	4.46	-6.12	2	3	0	46	224.348	4	↓ MOL2 SDF SMILES Flexibase

65586779

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)	2.69	7.04	-6.7	0	2	0	20	195.306	3	↓ MOL2 SDF SMILES Flexibase

48963856

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)	0.92	0.93	-13.94	2	5	0	75	260.359	4	↓ MOL2 SDF SMILES Flexibase

48977039

Analogs

4965417

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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	4.55	-15	3	5	0	70	281.4	6	↓ MOL2 SDF SMILES Flexibase

41625708

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)	1.50	6.37	-9.86	2	3	0	46	254.399	5	↓ MOL2 SDF SMILES Flexibase

37299042

Analogs

37817848
37817849

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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)	2.91	8.06	-53.17	3	3	1	48	281.464	8	↓ MOL2 SDF SMILES Flexibase

37814618

Analogs

36136847

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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	3.78	-47.84	3	4	1	57	241.355	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	3.52	-7.84	2	4	0	56	240.347	5	↓ MOL2 SDF SMILES Flexibase

37814668

Analogs

45809374
36130518
36130155
36129890
36130151

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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)	0.19	4.06	-52.41	3	4	1	57	241.355	5	↓ MOL2 SDF SMILES Flexibase

37825603

Analogs

59484701
59484705
59484707
59484709

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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)	1.65	5.22	-53.49	3	5	1	74	269.365	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	4.97	-9.46	2	5	0	73	268.357	6	↓ MOL2 SDF SMILES Flexibase

37825651

Analogs

59484701
59484705
59484707
59484709
1720568

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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)	0.45	5.53	-54.17	3	5	1	74	269.365	6	↓ MOL2 SDF SMILES Flexibase

37829158

Analogs

37080610
37079531
37079530
37079529
37079528

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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)	2.55	8.83	-58.19	0	4	-1	60	266.361	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.55	7.02	-8.95	1	4	0	58	267.369	5	↓ MOL2 SDF SMILES Flexibase

37829159

Analogs

37080610
37079531
37079530
37079529
37079528

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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)	2.55	9.13	-55.74	0	4	-1	60	266.361	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.55	7.5	-9.26	1	4	0	58	267.369	5	↓ MOL2 SDF SMILES Flexibase

37829160

Analogs

37080610
37079531
37079530
37079529
37079528

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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)	2.55	8.96	-60.92	0	4	-1	60	266.361	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.55	7.18	-9.5	1	4	0	58	267.369	5	↓ MOL2 SDF SMILES Flexibase

37829161

Analogs

37080610
37079531
37079530
37079529
37079528

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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)	2.55	8.9	-54.41	0	4	-1	60	266.361	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.55	7.3	-9.38	1	4	0	58	267.369	5	↓ MOL2 SDF SMILES Flexibase

37829267

Analogs

37079530
37079531
37080613
37096841
37096842

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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)	3.08	9.59	-58	0	4	-1	60	280.388	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	7.93	-9.42	1	4	0	58	281.396	6	↓ MOL2 SDF SMILES Flexibase

37829268

Analogs

37079530
37079531
37080613
37096841
37096842

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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)	3.08	10.12	-55.58	0	4	-1	60	280.388	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	7.58	-9.27	1	4	0	58	281.396	6	↓ MOL2 SDF SMILES Flexibase

37829269

Analogs

37079530
37079531
37080613
37096841
37096842

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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)	3.08	9.75	-61.46	0	4	-1	60	280.388	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	8.03	-9.89	1	4	0	58	281.396	6	↓ MOL2 SDF SMILES Flexibase

37829270

Analogs

37079530
37079531
37080613
37096841
37096842

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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)	3.08	9.88	-54.22	0	4	-1	60	280.388	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	7.56	-8.88	1	4	0	58	281.396	6	↓ MOL2 SDF SMILES Flexibase

37830595

Analogs

37079530
37079531
37080613
37096841
37096842

Draw Identity 99% 90% 80% 70%

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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	9.09	-58.35	0	4	-1	60	266.361	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.87	7.42	-9.63	1	4	0	58	267.369	6	↓ MOL2 SDF SMILES Flexibase

37830596

Analogs

37079530
37079531
37080613
37096841
37096842

Draw Identity 99% 90% 80% 70%

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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	9.61	-55.8	0	4	-1	60	266.361	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.87	7.15	-9.38	1	4	0	58	267.369	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 63351
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 = 63351 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=63351&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": "63351"        

    });
</script>

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