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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9195
- Core Entity Id
- 13387
- Source Entity Count
- 1
- Preferred Name
- 9-methylthiononanenitrile
- Name En
- Pubchem Id
- 93987
- Smiles Canonical
- CSCCCCCCCCC#N
- Molecular Formula
- C10H19NS
- Molecular Weight
- 185.3360
- Inchikey
- KQKRRHTVZQEXBX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H19NS/c1-12-10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3
- Isomeric Smiles
- CSCCCCCCCCC#N
- Cas Id
- Ob Score
- Mol Logp
- 3.6037
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.5390
- Polar Surface Area
- 49.0900
- Molecular Volume
- 178.0100
- Alogp
- 3.3760
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
9-methylthiononanenitrile
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
9-methylthiononanenitrile
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
9-methylthiononanenitrile
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4P7FP6NL5N
Role
alias
Source
HERB_v2
Preferred
No
Name
4P7FP6NL5N
Role
alias
Source
itcmdb_public
Preferred
No
Name
58214-94-1
Role
alias
Source
HERB_v2
Preferred
No
Name
58214-94-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-(Methylthio)nonanenitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-(Methylthio)nonanenitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
9-(methylsulfanyl)nonanenitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-Methylsulfanylnonanenitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Methylthiononanonitril
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Methylthiononanonitril
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-Methylthiononanonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Methylthiononanonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-methylsulanylnonanenitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-methylsulanylnonanenitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
Nonanenitrile, 9-(methylthio)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Nonanenitrile, 9-(methylthio)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
豆瓣菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DOU BAN CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Watercress
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4P7FP6NL5N58214-94-19-(Methylthio)nonanenitrile9-(methylsulfanyl)nonanenitrile9-Methylsulfanylnonanenitrile9-Methylthiononanonitril9-Methylthiononanonitrile9-methylsulanylnonanenitrileNonanenitrile, 9-(methylthio)-豆瓣菜DOU BAN CAIWatercress
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014143
Npass
NPC185581
Tcmid
14753
Pub Chem
93987
Tcmbank
TCMBANKIN007769TCMBANKIN056649
Itcmdb Generated
ITX-INGREDIENT-F45724B7EA4F
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.94733
Jx
2.72761
Jy
2.77396
Bic
0.52624
Cic
1.63762
Phi
10.6955
Sic
0.54319
Log D
3.376
Sc 0
12
Sc 1
11
Sc 2
10
Alog P
3.376
Chi 0
9.07106
Chi 1
5.91421
Chi 2
3.82842
In Ch I
InChI=1S/C10H19NS/c1-12-10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3
Mol Wt
185.336
Pmi X
7.47352
Energy
5.58
Sc 3 C
0
Sc 3 P
9
Smiles
CSCCCCCCCCC#N
Zagreb
42
Chi 3 C
0
Chi 3 P
2.4571
Chi V 0
8.82881
Chi V 1
6.16793
Chi V 2
4.00783
Kappa 1
12
Kappa 2
11
Kappa 3
11.1111
Mol Log P
3.603680000000002
Sc 3 Ch
0
Alog P Mr
56.709
Chi 3 Ch
0
Dipole X
4.3024
Dipole Y
0.04834
Dipole Z
-0.00078
Iac Mean
1.27903
In Ch Ikey
KQKRRHTVZQEXBX-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
豆瓣菜
Admet Bbb
0.526
Chi V 3 C
0
Chi V 3 P
2.58396
Es Sum D O
0
Es Sum T N
8.286
E Adj Equ
78.2645
E Adj Mag
86.4386
Hba Count
0
Hbd Count
0
Iac Total
39.6502
Jurs Rasa
1
Jurs Rncg
0.28956
Jurs Rncs
16.5934
Jurs Rpcg
0.6393
Jurs Rpcs
17.757
Jurs Rpsa
0
Jurs Sasa
429.499
Jurs Tasa
429.499
Jurs Tpsa
0
Num Atoms
12
Num Bonds
11
Num Rings
0
Shadow Xy
61.9689
Shadow Xz
53.6509
Shadow Yz
12.1181
Shadow Nu
4.97116
Tcm Name2
DOU BAN CAI
V Adj Equ
88.8118
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/5871.mol2
Reference
1323
Chi V 3 Ch
0
Dipole Mag
4.30267
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
0
Es Sum Ts C
2.175
Kappa 1 Am
11.84
Kappa 2 Am
10.84
Kappa 3 Am
10.9531
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
2.159
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-307.77
Jurs Dpsa 3
31.2051
Jurs Fnsa 1
0.85828
Jurs Fnsa 2
-0.58783
Jurs Fnsa 3
-0.06594
Jurs Fpsa 1
0.14171
Jurs Fpsa 2
0.01377
Jurs Fpsa 3
0.00671
Jurs Pnsa 1
368.635
Jurs Pnsa 2
-252.472
Jurs Pnsa 3
-28.3195
Jurs Ppsa 1
60.8646
Jurs Ppsa 3
2.88561
Jurs Wnsa 1
158.328
Jurs Wnsa 2
-108.436
Jurs Wnsa 3
-12.1632
Jurs Wpsa 1
26.1413
Jurs Wpsa 3
1.23937
Num Pi Bonds
0
Tcm Name En
Watercress
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
0
Es Count Ts C
1
Es Sum Ss Ch2
9.781
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
3.376
Admet Ext Ppb
-3.19061
Drug Likeness
0.539
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
1
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
2
Num Fragments
1
Num Hydrogens
19
Num Ring Bonds
0
Organic Count
12
Rad Of Gyration
4.52755
Shadow Xyfrac
0.74444
Shadow Xzfrac
0.83274
Shadow Yzfrac
0.72368
Strain Energy
4.66
Es Count Ss Ch2
8
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
185.124
Molecular Sasa
420.527
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.8962
Shadow Ylength
4.65137
Shadow Zlength
3.6
Admet Bbb Level
1
Isomeric Smiles
CSCCCCCCCCC#N
Molecular Savol
367.941
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.54389
Admet Solubility
-2.802
Canonical Smiles
CSCCCCCCCCC#N
Herb Alias Names
9-Methylsulfanylnonanenitrile9-(Methylthio)nonanenitrile58214-94-1Nonanenitrile, 9-(methylthio)-9-Methylthiononanonitrile9-(methylsulfanyl)nonanenitrile9-Methylthiononanonitril9-methylsulanylnonanenitrile4P7FP6NL5N
Minimized Energy
0.92
Molecular Volume
178.01
Molecular Weight
185.33 g/mol
Num Macro Chains
0
Molecular Formula
C10H19NS
Molecular Formula
C10H19NS
Num Rotatable Bonds
8
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
8
Molecular Polar Sasa
85.6445
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-4.446
Admet Ext Hepatotoxic
-2.75071
Admet Unknown Alog P98
0
Molecular Surface Area
237.42
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
49.09
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.203
Admet Ext Ppb Applicability#Md
11.4996
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.7811
Admet Ext Ppb Applicability#Mdpvalue
0.248378
Molecular Fractional Polar Surface Area
0.206
Admet Ext Hepatotoxic Applicability#Md
6.4176
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.004699
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999757