Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 7Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21744
- Core Entity Id
- 27355
- Source Entity Count
- 1
- Preferred Name
- [chn]
- Name En
- Pubchem Id
- 11343984
- Smiles Canonical
- C#N
- Molecular Formula
- CHN
- Molecular Weight
- 27.0260
- Inchikey
- LELOWRISYMNNSU-UHFFFAOYSA-N
- Inchi
- InChI=1S/CHN/c1-2/h1H
- Isomeric Smiles
- C#N
- Cas Id
- 191234-22-7
- Ob Score
- 22.0928
- Mol Logp
- 0.1398
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.2740
- Polar Surface Area
- 23.7900
- Molecular Volume
- 22.2900
- Alogp
- 0.0970
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hydrocyanicacid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
[Chn]
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Hydrocyanic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hydrocyanicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hydrocyanicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hydrocyanicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
[Chn]
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[chn]
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
[chn]
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
hydrocyanicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
粤丝瓜;郁李仁;樱桃;乌梅;王不留行;秋木瓜;枇杷核;杧果叶;杧果核;芒果叶;落新妇;海韭菜;大巢菜;刺南蛇藤;巴旦杏仁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUE SI GUA;YU LI REN;YING TAO;WU MEI;WANG BU LIU XING;QIU MU GUA;PI PA HE;MANG GUO YE;MANG GUO HE;LUO XIN FU;HAI JIU CAI;DA CHAO CAI;CI NAN SHE TENG;BA DAN XING REN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Singkwa Towelgourd;Dwarf Flowering Cherry Seed;Falsesour Cherry;Japanese Apricot;Cowherb;Common Fioweringquince;Loquat Seed;Mango Leaf;Mango Seed;Chinese Astilbe;Shore Podgrass;Common Vetch;Hookedspine Bittersweet;Amygdalate Apricot Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Blausaeure
Role
alias
Source
HERB_v2
Preferred
No
Name
Blausaeure
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyanwasserstoff
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyanwasserstoff
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclon
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Evercyn
Role
alias
Source
itcmdb_public
Preferred
No
Name
Evercyn
Role
alias
Source
HERB_v2
Preferred
No
Name
Formic anammonide
Role
alias
Source
HERB_v2
Preferred
No
Name
Formic anammonide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Formonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
Formonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
Prussic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Prussic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Zaclondiscoids
Role
alias
Source
itcmdb_public
Preferred
No
Name
Zaclondiscoids
Role
alias
Source
HERB_v2
Preferred
No
Name
hydrocyanic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
hydrocyanic acid
Role
alias
Source
TCMBank
Preferred
No
Name
hydrocyanic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
hydrogen cyanide
Role
alias
Source
HERB_v2
Preferred
No
Name
hydrogen cyanide
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
HydrocyanicacidHydrocyanic acid粤丝瓜;郁李仁;樱桃;乌梅;王不留行;秋木瓜;枇杷核;杧果叶;杧果核;芒果叶;落新妇;海韭菜;大巢菜;刺南蛇藤;巴旦杏仁YUE SI GUA;YU LI REN;YING TAO;WU MEI;WANG BU LIU XING;QIU MU GUA;PI PA HE;MANG GUO YE;MANG GUO HE;LUO XIN FU;HAI JIU CAI;DA CHAO CAI;CI NAN SHE TENG;BA DAN XING RENSingkwa Towelgourd;Dwarf Flowering Cherry Seed;Falsesour Cherry;Japanese Apricot;Cowherb;Common Fioweringquince;Loquat Seed;Mango Leaf;Mango Seed;Chinese Astilbe;Shore Podgrass;Common Vetch;Hookedspine Bittersweet;Amygdalate Apricot SeedBlausaeureCyanwasserstoffCyclonEvercynFormic anammonideFormonitrilePrussic acidZaclondiscoidshydrogen cyanide
Cross References
Trusted external identifiers retained for this final record.
Cas
191234-22-7
Herb
HBIN020387HBIN029672
Npass
NPC163076NPC20589
Tcmid
245119716
Tcmsp
MOL010924
Sym Map
SMIT11888SMIT15795
Pub Chem
11343984768
Tcmbank
TCMBANKIN056110TCMBANKIN057913
Etcm Ingredient
Hydrocyanic acid
Itcmdb Generated
ITX-INGREDIENT-79CEB7F1B505ITX-INGREDIENT-9AAA41328A6A
Attributes
Merged source attributes and domain-specific metadata.
Ic
0
Jx
2.79934
Jy
3.05772
Bic
0
Cic
1
Phi
0
Sic
0
Log D
0.097
Sc 0
2
Sc 1
1
Sc 2
0
Type
Other ingredients
Alog P
0.097
Chi 0
2
Chi 1
1
Chi 2
0
In Ch I
InChI=1S/CHN/c1-2/h1HInChI=1S/CHN/c1-2/h1H/i1+1,2+1
Mol Wt
27.02629.01146374
Pmi X
0
Cas Id
191234-22-7
Energy
0.92
Sc 3 C
0
Sc 3 P
0
Smiles
C#N[H]C#N
Zagreb
2
Chi 3 C
0
Chi 3 P
0
Chi V 0
1.02456
Chi V 1
0.25819
Chi V 2
0
Kappa 1
2
Kappa 2
0
Kappa 3
0
Mol Log P
0.13978
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
3.532
Chi 3 Ch
0
Dipole X
-0.00004
Dipole Y
0.41544
Dipole Z
0.00014
Iac Mean
1.58496
In Ch Ikey
LELOWRISYMNNSU-UHFFFAOYSA-NLELOWRISYMNNSU-ZDOIIHCHSA-N
Is Chiral
0
Ob Score
22.0927612922.093
Suppress
0
Tcm Name
粤丝瓜;郁李仁;樱桃;乌梅;王不留行;秋木瓜;枇杷核;杧果叶;杧果核;芒果叶;落新妇;海韭菜;大巢菜;刺南蛇藤;巴旦杏仁
Admet Bbb
-0.342
Chi V 3 C
0
Chi V 3 P
0
Es Sum D O
0
Es Sum T N
6.5
E Adj Equ
0
E Adj Mag
0
Hba Count
0
Hbd Count
0
Iac Total
4.75488
Jurs Rasa
0.57802
Jurs Rncg
1
Jurs Rncs
57.3042
Jurs Rpcg
1
Jurs Rpcs
78.496
Jurs Rpsa
0.42197
Jurs Sasa
135.8
Jurs Tasa
78.496
Jurs Tpsa
57.3042
Num Atoms
2
Num Bonds
1
Num Rings
0
Shadow Xy
10.6262
Shadow Xz
10.6262
Shadow Yz
7.70666
Shadow Nu
1.29441
Tcm Name2
YUE SI GUA;YU LI REN;YING TAO;WU MEI;WANG BU LIU XING;QIU MU GUA;PI PA HE;MANG GUO YE;MANG GUO HE;LUO XIN FU;HAI JIU CAI;DA CHAO CAI;CI NAN SHE TENG;BA DAN XING REN
V Adj Equ
4
V Adj Mag
2
Mol2 Path
/TCM_database/2003_3d_all/3946.mol2
Reference
6660
Chi V 3 Ch
0
Dipole Mag
0.41544
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
3.5
Es Sum Ts C
0
Kappa 1 Am
1.49
Kappa 2 Am
0
Kappa 3 Am
0
Num Hdonors
0
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
1
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
21.1918
Jurs Dpsa 3
15.1958
Jurs Fnsa 1
0.42197
Jurs Fnsa 2
-0.08522
Jurs Fnsa 3
-0.08522
Jurs Fpsa 1
0.57802
Jurs Fpsa 2
0.02668
Jurs Fpsa 3
0.02668
Jurs Pnsa 1
57.3042
Jurs Pnsa 2
-11.5719
Jurs Pnsa 3
-11.5719
Jurs Ppsa 1
78.496
Jurs Ppsa 3
3.62391
Jurs Wnsa 1
7.78191
Jurs Wnsa 2
-1.57147
Jurs Wnsa 3
-1.57147
Jurs Wpsa 1
10.6598
Jurs Wpsa 3
0.49212
Num Pi Bonds
0
Tcm Name En
Singkwa Towelgourd;Dwarf Flowering Cherry Seed;Falsesour Cherry;Japanese Apricot;Cowherb;Common Fioweringquince;Loquat Seed;Mango Leaf;Mango Seed;Chinese Astilbe;Shore Podgrass;Common Vetch;Hookedspine Bittersweet;Amygdalate Apricot Seed
Admet Psa 2 D
22.935
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
0
Es Count T Ch
1
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
0.567
Admet Ext Ppb
-3.79802
Drug Likeness
0.2740.37
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
1
Num Fragments
1
Num Hydrogens
1
Num Ring Bonds
0
Organic Count
2
Rad Of Gyration
0.58799
Shadow Xyfrac
0.71014
Shadow Xzfrac
0.71014
Shadow Yzfrac
0.66666
Strain Energy
0.92
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
27.0109
Molecular Sasa
169.525
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
4.401
Shadow Ylength
3.4
Shadow Zlength
3.4
Admet Bbb Level
2
Isomeric Smiles
C#N[13CH]#[15N]
Molecular Savol
155.498
Molecule Weight
27.03
Num Atom Classes
2
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.33461
Admet Solubility
-0.448
Canonical Smiles
C#N
Herb Alias Names
hydrogen cyanidehydrocyanic acidFormonitrilePrussic acidCyanwasserstoffBlausaeureFormic anammonideZaclondiscoidsEvercynCyclon
Minimized Energy
0
Molecular Weight
27.010
Molecular Volume
22.29
Molecular Weight
27.025 g/mol27.0253
Molecule Formula
CHN
Num Macro Chains
0
Molecular Formula
CHN
Molecular Formula
CHNHCN
Molecular Formula
CHN
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
2
Num Explicit Bonds
1
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
0
Molecular Polar Sasa
57.0878
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
0.968
Admet Ext Hepatotoxic
-0.875141
Admet Unknown Alog P98
0
Molecular Surface Area
48.26
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
23.79
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.336
Admet Ext Ppb Applicability#Md
8.06394
Fda Maximum Daily Dose (Fdamdd)
0.029
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.6779
Admet Ext Ppb Applicability#Mdpvalue
0.999981
Molecular Fractional Polar Surface Area
0.492
Admet Ext Hepatotoxic Applicability#Md
5.90587
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.03952
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999991
Quantitative Estimate Of Drug Likeness（Qed）
0.370