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ZINC Item

Suppliers, Protomers, & Similar Substances

8214625

Analogs

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Popular Name: Nitroglycerin Nitroglycerin

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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)	2.19	4.06	-8.71	0	12	0	165	227.085	8	↓ MOL2 SDF SMILES Flexibase

1016

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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)	3.88	2.98	-10.38	0	4	0	52	242.23	5	↓ MOL2 SDF SMILES Flexibase

19701769

Analogs

36372561
36372564

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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)	0.26	-3.99	-50.32	6	10	-1	185	477.877	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-0.06	-0.42	-53.8	7	10	0	186	478.885	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.26	-3	-106.41	5	10	-2	188	476.869	2	↓ MOL2 SDF SMILES Flexibase

34800280

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)	-0.06	0.22	-51.14	7	10	0	186	478.885	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.06	-0.76	-103.37	5	10	-2	187	476.869	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	2.5	-199.64	5	10	-2	191	476.869	2	↓ MOL2 SDF SMILES Flexibase

35024403

Analogs

19144653

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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)	-0.06	-0.75	-51.25	7	10	0	186	478.885	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.06	-1.86	-104.68	5	10	-2	187	476.869	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.64	1.17	-94.04	4	10	0	184	476.869	2	↓ MOL2 SDF SMILES Flexibase

14768423

Analogs

22054932
36372561
36372564
8614192
11616740

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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)	-0.06	-0.07	-53.56	7	10	0	186	478.885	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-0.79	-3.3	-18.74	7	10	0	182	478.885	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.06	-1.19	-104.83	5	10	-2	187	476.869	2	↓ MOL2 SDF SMILES Flexibase

225408

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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)	3.92	1.66	-31.26	1	2	-1	43	246.884	0	↓ MOL2 SDF SMILES Flexibase

3860524

Analogs

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Popular Name: Iodoacetic acid Iodoacetic acid

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.57	2.32	-38.92	0	2	-1	40	184.94	1	↓ MOL2 SDF SMILES Flexibase

154582

Analogs

44196533

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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)	1.32	5.59	-42.09	0	5	-1	86	180.139	3	↓ MOL2 SDF SMILES Flexibase

162465

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)	1.79	3.82	-9.59	0	5	0	68	195.174	4	↓ MOL2 SDF SMILES Flexibase

162466

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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	3.82	-9.7	0	5	0	68	195.174	4	↓ MOL2 SDF SMILES Flexibase

157143

Analogs

6117817

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Popular Name: 1-Nitropyrene 1-Nitropyrene

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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)	4.79	10.49	-11.17	0	3	0	46	247.253	1	↓ MOL2 SDF SMILES Flexibase

1540301

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80156-4-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #4 Of 12), Other	Other	1400	0.63	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80156	Z80156	HL-60 (Promyeloblast Leukemia Cells)	1400	0.63	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.46	6.3	-7.86	0	6	0	92	202.553	2	↓ MOL2 SDF SMILES Flexibase

967371

Analogs

6116504

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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)	3.32	0.17	-4.92	0	1	0	12	196.249	2	↓ MOL2 SDF SMILES Flexibase

967372

Analogs

6116504

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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)	3.32	0.18	-4.89	0	1	0	12	196.249	2	↓ MOL2 SDF SMILES Flexibase

13523714

Analogs

6116504

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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)	3.32	7.45	-5.63	0	1	0	13	196.249	2	↓ MOL2 SDF SMILES Flexibase

19230125

Analogs

26506281
39128037
8580219

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Popular Name: Benzalacetone Benzalacetone

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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)	2.21	6.29	-6.25	0	1	0	17	146.189	2	↓ MOL2 SDF SMILES Flexibase

8580219

Analogs

19230125
26506281
39128037

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Popular Name: Benzalacetone Benzalacetone

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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)	2.21	2	-6.4	0	1	0	17	146.189	2	↓ MOL2 SDF SMILES Flexibase

901249

Analogs

5841990
5842006
5842208
6116737
6116740

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Popular Name: Styrene oxide Styrene oxide

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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	3.67	-4.72	0	1	0	13	120.151	1	↓ MOL2 SDF SMILES Flexibase

901251

Analogs

5841990
5842006
5842208
6116737
6116740

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Popular Name: Styrene oxide Styrene oxide

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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	3.66	-4.73	0	1	0	13	120.151	1	↓ MOL2 SDF SMILES Flexibase

1845905

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)	2.48	-0.91	-1.63	0	1	0	12	101.174	2	↓ MOL2 SDF SMILES Flexibase

2022074

Analogs

5735314
5751594

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TRPA1-4-E	Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 5), Eukaryotic	Eukaryotes	10000	0.64	Binding ≤ 10μM
CP2E1-1-E	Cytochrome P450 2E1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	9980	0.64	ADME/T ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	9800	0.64	Functional ≤ 10μM
Z80712-4-O	T47D (Breast Carcinoma Cells) (cluster #4 Of 7), Other	Other	9700	0.64	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TRPA1_HUMAN	O75762	Transient Receptor Potential Cation Channel Subfamily A Member 1, Human	10000	0.64	Binding ≤ 10μM
Z80211	Z80211	LoVo (Colon Adenocarcinoma Cells)	9800	0.64	Functional ≤ 10μM
Z80712	Z80712	T47D (Breast Carcinoma Cells)	9700	0.64	Functional ≤ 10μM
CP2E1_HUMAN	P05181	Cytochrome P450 2E1, Human	9980	0.64	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.41	5.69	-2.35	0	1	0	12	163.245	3	↓ MOL2 SDF SMILES Flexibase

3780340

Analogs

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Popular Name: HYPERICIN HYPERICIN

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CRFR1-2-E	Corticotropin Releasing Factor Receptor 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	300	0.24	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	35	0.27	Binding ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	8700	0.19	ADME/T ≤ 10μM
GSHR-1-F	Glutathione Reductase (cluster #1 Of 1), Fungal	Fungi	3670	0.20	Binding ≤ 10μM
Q7ZJM1-1-V	Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral	Viruses	10000	0.18	Binding ≤ 10μM
Z80901-2-O	HaCaT (Keratinocytes) (cluster #2 Of 2), Other	Other	1700	0.21	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CRFR1_HUMAN	P34998	Corticotropin Releasing Factor Receptor 1, Human	300	0.24	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	34.5	0.27	Binding ≤ 1μM
CRFR1_HUMAN	P34998	Corticotropin Releasing Factor Receptor 1, Human	300	0.24	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	34.5	0.27	Binding ≤ 10μM
GSHR_YEAST	P41921	Glutathione Reductase, Yeast	3670	0.20	Binding ≤ 10μM
Q7ZJM1_9HIV1	Q7ZJM1	Human Immunodeficiency Virus Type 1 Integrase, 9hiv1	10000	0.18	Binding ≤ 10μM
Z80901	Z80901	HaCaT (Keratinocytes)	1700	0.21	Functional ≤ 10μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	8700	0.19	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.66	4.18	-20.39	6	8	0	156	504.45	0	↓ MOL2 SDF SMILES Flexibase

1309

Analogs

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Popular Name: Diazinon Diazinon

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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)	3.58	8.93	-11.39	0	5	0	53	304.352	7	↓ MOL2 SDF SMILES Flexibase

160592

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)	3.51	-1.15	-1.46	0	1	0	12	141.239	1	↓ MOL2 SDF SMILES Flexibase

1686876

Analogs

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Popular Name: CROTONALDEHYDE CROTONALDEHYDE

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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)	1.03	2.62	-6.26	0	1	0	17	70.091	1	↓ MOL2 SDF SMILES Flexibase

4726476

Analogs

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Popular Name: (E)-2-Butenal (E)-2-Butenal

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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)	1.03	1.69	-5.96	0	1	0	17	70.091	1	↓ MOL2 SDF SMILES Flexibase

1665970

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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)	0.07	-0.83	-4.28	2	2	0	40	154.256	5	↓ MOL2 SDF SMILES Flexibase

64858614

Analogs

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Popular Name: 4-HPNE 4-HPNE

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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)	2.75	2.92	-9.5	1	3	0	47	172.224	7	↓ MOL2 SDF SMILES Flexibase

34385814

Analogs

4802333
4802330
4557175
4428372

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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)	3.06	9.45	-8.61	0	2	0	34	286.415	0	↓ MOL2 SDF SMILES Flexibase

14946150

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)	3.06	9.36	-8.89	0	2	0	34	286.415	0	↓ MOL2 SDF SMILES Flexibase

34385815

Analogs

4802333
4802330
4557175
4428372

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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)	3.06	9.12	-9.1	0	2	0	34	286.415	0	↓ MOL2 SDF SMILES Flexibase

14946151

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)	3.06	9.43	-8.7	0	2	0	34	286.415	0	↓ MOL2 SDF SMILES Flexibase

3078958

Analogs

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Popular Name: Atrazine Atrazine

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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	7.19	-5.05	2	5	0	63	215.688	4	↓ MOL2 SDF SMILES Flexibase

608250

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Popular Name: Chlorpyrifos Chlorpyrifos

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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)	5.16	8.32	-14.54	0	4	0	41	350.591	6	↓ MOL2 SDF SMILES Flexibase

8585911

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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)	2.38	2.78	-4.45	1	2	0	29	152.193	2	↓ MOL2 SDF SMILES Flexibase

2037825

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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)	3.04	8.17	-6.87	0	2	0	26	226.322	5	↓ MOL2 SDF SMILES Flexibase

3860523

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Popular Name: 2-Iodoacetamide 2-Iodoacetamide

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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)	0.06	-0.61	-7.67	2	2	0	43	184.964	1	↓ MOL2 SDF SMILES Flexibase

1608121

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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	1.5	-22.74	0	4	0	43	226.663	1	↓ MOL2 SDF SMILES Flexibase

3874604

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Popular Name: PANTETHINE PANTETHINE

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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)	-1.93	-15.57	-38.08	8	12	0	197	554.732	19	↓ MOL2 SDF SMILES Flexibase

1571215

Analogs

5157637
44712396

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Popular Name: trans-2-nonenal trans-2-nonenal

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-4-O	Plasmodium Falciparum (cluster #4 Of 22), Other	Other	390	0.90	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425	Z50425	Plasmodium Falciparum	390	0.90	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.84	6.5	-5.96	0	1	0	17	140.226	6	↓ MOL2 SDF SMILES Flexibase

8585869

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Popular Name: TBHP TBHP

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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)	1.17	-0.1	-3.52	1	2	0	29	90.122	1	↓ MOL2 SDF SMILES Flexibase

1641045

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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)	1.45	6.39	-8.81	0	5	0	72	181.147	3	↓ MOL2 SDF SMILES Flexibase

1680675

Analogs

39121663

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.59	3.83	-14.19	0	5	0	71	140.098	1	↓ MOL2 SDF SMILES Flexibase

1529664

Analogs

5845748

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80089-1-O	CHO-AA8 (cluster #1 Of 2), Other	Other	0	0.00	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80089	Z80089	CHO-AA8	0.33	0.95	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.72	5.83	-14.24	0	5	0	71	190.158	1	↓ MOL2 SDF SMILES Flexibase

1532673

Analogs

1529198

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Popular Name: L-Cystine L-Cystine

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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)	-4.86	2.26	-62.06	6	6	0	136	240.306	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-4.86	1.97	-65.23	5	6	-1	134	239.298	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-4.86	1.67	-91.3	4	6	-2	132	238.29	7	↓ MOL2 SDF SMILES Flexibase

1382

Analogs

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Popular Name: Ethacrynic acid Ethacrynic acid

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GSTA1-1-E	Glutathione S-transferase A1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	0.39	Binding ≤ 10μM
GSTP1-1-E	Glutathione S-transferase Pi (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.40	Binding ≤ 10μM
Z50418-1-O	Trypanosoma Brucei (cluster #1 Of 3), Other	Other	3300	0.40	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GSTA1_HUMAN	P08263	Glutathione S-transferase A1, Human	5000	0.39	Binding ≤ 10μM
GSTP1_HUMAN	P09211	Glutathione S-transferase Pi, Human	3400	0.40	Binding ≤ 10μM
Z50418	Z50418	Trypanosoma Brucei	3300	0.40	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.44	8.56	-45.9	0	4	-1	66	302.133	6	↓ MOL2 SDF SMILES Flexibase

1530487

Analogs

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Popular Name: Paraoxon Paraoxon

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACES-5-E	Acetylcholinesterase (cluster #5 Of 12), Eukaryotic	Eukaryotes	13	0.61	Binding ≤ 10μM
CAH1-4-E	Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic	Eukaryotes	338	0.50	Binding ≤ 10μM
CAH13-7-E	Carbonic Anhydrase XIII (cluster #7 Of 7), Eukaryotic	Eukaryotes	1021	0.47	Binding ≤ 10μM
CAH2-5-E	Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic	Eukaryotes	59	0.56	Binding ≤ 10μM
CNR1-5-E	Cannabinoid CB1 Receptor (cluster #5 Of 5), Eukaryotic	Eukaryotes	1200	0.46	Binding ≤ 10μM
FAAH1-1-E	Anandamide Amidohydrolase (cluster #1 Of 7), Eukaryotic	Eukaryotes	5900	0.41	Binding ≤ 10μM
MGLL-3-E	Monoglyceride Lipase (cluster #3 Of 7), Eukaryotic	Eukaryotes	2300	0.44	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACES_MOUSE	P21836	Acetylcholinesterase, Mouse	13	0.61	Binding ≤ 1μM
FAAH1_MOUSE	O08914	Anandamide Amidohydrolase, Mouse	540	0.49	Binding ≤ 1μM
CAH1_HUMAN	P00915	Carbonic Anhydrase I, Human	338	0.50	Binding ≤ 1μM
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	59	0.56	Binding ≤ 1μM
ACES_MOUSE	P21836	Acetylcholinesterase, Mouse	13	0.61	Binding ≤ 10μM
FAAH1_MOUSE	O08914	Anandamide Amidohydrolase, Mouse	540	0.49	Binding ≤ 10μM
CNR1_MOUSE	P47746	Cannabinoid CB1 Receptor, Mouse	1200	0.46	Binding ≤ 10μM
CAH1_HUMAN	P00915	Carbonic Anhydrase I, Human	338	0.50	Binding ≤ 10μM
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	59	0.56	Binding ≤ 10μM
CAH13_MOUSE	Q9D6N1	Carbonic Anhydrase XIII, Mouse	1021	0.47	Binding ≤ 10μM
MGLL_MOUSE	O35678	Monoglyceride Lipase, Mouse	1200	0.46	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.97	7.8	-11.4	0	7	0	91	275.197	7	↓ MOL2 SDF SMILES Flexibase

1562120

Analogs

5357469
32508907
1562117
1562118

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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)	-3.74	-4.3	-69.48	6	6	0	135	296.414	7	↓ MOL2 SDF SMILES Flexibase

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